Charm++> Running on Gemini (GNI) with 10 processes Charm++> static SMSG Charm++> SMSG memory: 49.4KB 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 10, 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 10 unique compute nodes (16-way SMP). Info: Built with CUDA version 7050 Did not find +devices i,j,k,... argument, using all Pe 9 physical rank 2 will use CUDA device of pe 7 Pe 2 physical rank 2 will use CUDA device of pe 4 Pe 0 physical rank 0 will use CUDA device of pe 4 Pe 1 physical rank 1 will use CUDA device of pe 4 Pe 6 physical rank 6 will use CUDA device of pe 4 Pe 5 physical rank 5 will use CUDA device of pe 4 Pe 3 physical rank 3 will use CUDA device of pe 4 Pe 4 physical rank 4 binding to CUDA device 0 on physical node 0: 'Tesla K20X' Mem: 5759MB Rev: 3.5 Info: NAMD 2.11 for CRAY-XE-ugni-smp-BlueWaters-CUDA Info: Info: Please visit http://www.ks.uiuc.edu/Research/namd/ Info: for updates, documentation, and support information. Info: Info: Please cite Phillips et al., J. Comp. Chem. 26:1781-1802 (2005) Info: in all publications reporting results obtained with NAMD. Info: Info: Based on Charm++/Converse 60701 for gemini_gni-crayxe-persistent-smp Info: Built Tue Sep 13 16:23:43 CDT 2016 by jphillip on h2ologin1 Info: Running on 70 processors, 10 nodes, 10 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.02853 s Pe 12 physical rank 5 will use CUDA device of pe 7 Pe 8 physical rank 1 will use CUDA device of pe 7 Pe 11 physical rank 4 will use CUDA device of pe 7 Pe 13 physical rank 6 will use CUDA device of pe 7 Pe 10 physical rank 3 will use CUDA device of pe 7 Pe 7 physical rank 0 binding to CUDA device 0 on physical node 1: 'Tesla K20X' Mem: 5759MB Rev: 3.5 CkLoopLib is used in SMP with a simple dynamic scheduling (converse-level notification) but not using node-level queue Info: 38.1172 MB of memory in use based on /proc/self/stat Info: Configuration file is Annealing.conf Info: Working in the current directory /mnt/c/scratch/sciteam/trudack/md/qwikMD/1qhj_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 Minimization.restart.xsc Info: SIMULATION PARAMETERS: Info: TIMESTEP 2 Info: NUMBER OF STEPS 0 Info: STEPS PER CYCLE 20 Info: PERIODIC CELL BASIS 1 102.681 0 0 Info: PERIODIC CELL BASIS 2 0 100.864 0 Info: PERIODIC CELL BASIS 3 0 0 90.996 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 PATCHES FROM PROCESSOR 0 Info: MIN ATOMS PER PATCH 40 Info: VELOCITY FILE Minimization.restart.vel Info: CENTER OF MASS MOVING INITIALLY? NO Info: DIELECTRIC 1 Info: EXCLUDE SCALED ONE-FOUR Info: 1-4 ELECTROSTATICS SCALED BY 1 Info: MODIFIED 1-4 VDW PARAMETERS WILL BE USED Info: DCD FILENAME Annealing.dcd Info: DCD FREQUENCY 1000 Info: DCD FIRST STEP 1000 Info: DCD FILE WILL CONTAIN UNIT CELL DATA Info: XST FILENAME Annealing.xst Info: XST FREQUENCY 1000 Info: NO VELOCITY DCD OUTPUT Info: NO FORCE DCD OUTPUT Info: OUTPUT FILENAME Annealing Info: RESTART FILENAME Annealing.restart Info: RESTART FREQUENCY 1000 Info: BINARY RESTART FILES WILL BE USED Info: SWITCHING ACTIVE Info: SWITCHING ON 10 Info: SWITCHING OFF 12 Info: PAIRLIST DISTANCE 14 Info: PAIRLIST SHRINK RATE 0.01 Info: PAIRLIST GROW RATE 0.01 Info: PAIRLIST TRIGGER 0.3 Info: PAIRLISTS PER CYCLE 2 Info: PAIRLISTS ENABLED Info: MARGIN 2.5 Info: HYDROGEN GROUP CUTOFF 2.5 Info: PATCH DIMENSION 19 Info: ENERGY OUTPUT STEPS 40 Info: CROSSTERM ENERGY INCLUDED IN DIHEDRAL Info: TIMING OUTPUT STEPS 40 Info: PRESSURE OUTPUT STEPS 40 Info: HARMONIC CONSTRAINTS ACTIVE Info: HARMONIC CONS EXP 2 Info: HARMONIC CONS SCALING 2 Info: LANGEVIN DYNAMICS ACTIVE Info: LANGEVIN TEMPERATURE 60 Info: LANGEVIN USING BBK INTEGRATOR Info: LANGEVIN DAMPING COEFFICIENT IS 1 INVERSE PS Info: LANGEVIN DYNAMICS NOT APPLIED TO HYDROGENS Info: LANGEVIN PISTON PRESSURE CONTROL ACTIVE Info: TARGET PRESSURE IS 1.01325 BAR Info: OSCILLATION PERIOD IS 200 FS Info: DECAY TIME IS 100 FS Info: PISTON TEMPERATURE IS 60 K Info: PRESSURE CONTROL IS GROUP-BASED Info: INITIAL STRAIN RATE IS 0 0 0 Info: CELL FLUCTUATION IS 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 96 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 1474837424 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 Minimization.restart.coor Info: SKIPPING rtf SECTION IN STREAM FILE Info: SKIPPING rtf SECTION IN STREAM FILE Info: SKIPPING rtf SECTION IN STREAM FILE Info: SUMMARY OF PARAMETERS: Info: 942 BONDS Info: 2731 ANGLES Info: 6593 DIHEDRAL Info: 211 IMPROPER Info: 6 CROSSTERM Info: 357 VDW Info: 6 VDW_PAIRS Info: 0 NBTHOLE_PAIRS Warning: VDW TYPE NAME CR15 MATCHES PARAMETER TYPE NAME CR* Warning: VDW TYPE NAME CR14 MATCHES PARAMETER TYPE NAME CR* Warning: VDW TYPE NAME CR13 MATCHES PARAMETER TYPE NAME CR* Warning: VDW TYPE NAME CR12 MATCHES PARAMETER TYPE NAME CR* Warning: VDW TYPE NAME CR11 MATCHES PARAMETER TYPE NAME CR* Warning: VDW TYPE NAME CR10 MATCHES PARAMETER TYPE NAME CR* Warning: VDW TYPE NAME CR9 MATCHES PARAMETER TYPE NAME CR* Warning: VDW TYPE NAME CR8 MATCHES PARAMETER TYPE NAME CR* Warning: VDW TYPE NAME CR7 MATCHES PARAMETER TYPE NAME CR* Warning: VDW TYPE NAME CR6 MATCHES PARAMETER TYPE NAME CR* Warning: VDW TYPE NAME CR5 MATCHES PARAMETER TYPE NAME CR* Info: TIME FOR READING PSF FILE: 10.6776 Info: Reading pdb file 1qhj_membrane_QwikMD.pdb Info: TIME FOR READING PDB FILE: 0.246708 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 = 0.844101 g/cm^3 Info: ATOM DENSITY = 0.0855173 atoms/A^3 Info: ***************************** Info: Reading from binary file Minimization.restart.coor Info: Info: Entering startup at 11.9594 s, 164.484 MB of memory in use Info: Startup phase 0 took 0.000318328 s, 164.719 MB of memory in use Info: ADDED 238567 IMPLICIT EXCLUSIONS Info: Startup phase 1 took 0.192486 s, 177.988 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 0.0100626 s, 183.395 MB of memory in use Info: Startup phase 3 took 0.000213878 s, 183.562 MB of memory in use Info: Startup phase 4 took 0.00177828 s, 186.777 MB of memory in use Info: Startup phase 5 took 0.0002095 s, 186.922 MB of memory in use Info: PATCH GRID IS 5 (PERIODIC) BY 5 (PERIODIC) BY 4 (PERIODIC) Info: PATCH GRID IS 1-AWAY BY 1-AWAY BY 1-AWAY Info: Reading from binary file Minimization.restart.vel Info: REMOVING COM VELOCITY 0 0 0 Info: LARGEST PATCH (37) HAS 1020 ATOMS Info: TORUS A SIZE 24 USING 2 Info: TORUS B SIZE 24 USING 0 1 Info: TORUS C SIZE 24 USING 16 17 18 Info: TORUS MINIMAL MESH SIZE IS 1 BY 2 BY 3 Info: Placed 100% of base nodes on same physical node as patch Info: Startup phase 6 took 0.0652318 s, 200.938 MB of memory in use Info: PME using 54 and 54 processors for FFT and reciprocal sum. Info: PME GRID LOCATIONS: 1 2 3 5 6 8 9 10 12 13 ... Info: PME TRANS LOCATIONS: 1 2 4 5 6 7 8 9 11 13 ... Info: PME USING 10 GRID NODES AND 10 TRANS NODES Info: Startup phase 7 took 0.251672 s, 202.008 MB of memory in use Info: Startup phase 8 took 0.00344622 s, 199.297 MB of memory in use LDB: Central LB being created... Info: Startup phase 9 took 0.0021572 s, 199.297 MB of memory in use Info: CREATING 2684 COMPUTE OBJECTS CUDA device 0 stream priority range 0 -1 Info: Found 347 unique exclusion lists needing 1248 bytes Pe 4 hosts 0 local and 7 remote patches for pe 4 Pe 2 hosts 0 local and 8 remote patches for pe 4 Pe 7 hosts 0 local and 4 remote patches for pe 7 Pe 9 hosts 0 local and 5 remote patches for pe 7 Pe 5 hosts 0 local and 3 remote patches for pe 4 Pe 1 hosts 0 local and 6 remote patches for pe 4 Pe 3 hosts 0 local and 2 remote patches for pe 4 Pe 6 hosts 0 local and 10 remote patches for pe 4 Pe 11 hosts 0 local and 3 remote patches for pe 7 Pe 10 hosts 0 local and 3 remote patches for pe 7 Pe 13 hosts 0 local and 3 remote patches for pe 7 Pe 12 hosts 0 local and 7 remote patches for pe 7 Pe 8 hosts 0 local and 8 remote patches for pe 7 Info: Startup phase 10 took 0.0534203 s, 202.789 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 0.000361658 s, 202.871 MB of memory in use Info: Startup phase 12 took 9.6185e-05 s, 202.871 MB of memory in use Info: Finished startup at 12.5409 s, 202.871 MB of memory in use TCL: Running for 600 steps Pe 4 has 0 local and 36 remote patches and 0 local and 140 remote computes. Pe 7 has 0 local and 33 remote patches and 0 local and 140 remote computes. PRESSURE: 0 -2755.31 19.4721 12.9085 18.9643 -2658.27 88.2471 9.84724 82.4371 -2911.8 GPRESSURE: 0 -2725.46 20.5558 12.1858 19.684 -2624.01 91.2873 9.46589 84.6767 -2889.96 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 500.7440 4818.2767 12704.0021 39.6360 -236118.0867 10147.9601 48.3372 0.0000 0.0000 -207859.1306 0.0000 -207859.1306 -207858.6915 0.0000 -2775.1271 -2746.4787 942428.8637 -2775.1271 -2746.4787 OPENING EXTENDED SYSTEM TRAJECTORY FILE LDB: ============= START OF LOAD BALANCING ============== 12.6919 LDB: ============== END OF LOAD BALANCING =============== 12.6921 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12.6934 PRESSURE: 40 -406.243 -47.9028 -5.07373 -45.5105 -166.71 -52.5314 -19.9877 4.34968 -1248.26 GPRESSURE: 40 -363.277 -63.6677 -1.63581 -58.1373 -135.27 -51.1966 -22.0018 -2.17969 -1209.71 PRESSAVG: 40 -113.575 -15.9879 10.081 -15.1288 159.556 2.20826 -0.891966 36.5169 80.1591 GPRESSAVG: 40 -113.08 -16.2753 10.328 -15.1836 160.51 2.16233 -1.39411 35.8147 79.3626 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 40 CPU: 0.346708, 0.00652094/step Wall: 0.346707, 0.00652094/step, 0.00101437 hours remaining, 224.375000 MB of memory in use. ENERGY: 40 530.7698 4996.9875 12783.3738 48.8801 -242441.2505 15709.7888 83.3990 0.0000 1084.4126 -207203.6387 6.2321 -208288.0513 -207204.4441 3.6387 -607.0694 -569.4189 907514.6500 42.0467 42.2644 PRESSURE: 80 270.2 -3.54054 33.3682 -10.892 571.154 22.5585 14.1365 29.6992 1492.41 GPRESSURE: 80 270.405 3.22811 30.1972 11.7732 590.405 17.1021 12.2263 39.212 1542.76 PRESSAVG: 80 -146.029 -39.8458 5.4682 -41.6413 145.73 -16.327 -10.7454 17.0659 -23.2006 GPRESSAVG: 80 -145.943 -39.488 5.60013 -41.645 145.41 -16.0697 -10.4234 17.9687 -22.7575 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 80 CPU: 0.597182, 0.00626185/step Wall: 0.597181, 0.00626185/step, 0.000904489 hours remaining, 225.121094 MB of memory in use. ENERGY: 80 565.8709 5110.3764 12870.3883 46.5751 -241613.6169 14427.7582 74.8292 0.0000 1896.9576 -206620.8611 10.9018 -208517.8187 -206624.7142 8.5498 777.9222 801.1915 894057.4458 -7.8331 -7.7634 LDB: ============= START OF LOAD BALANCING ============== 13.1958 LDB: Largest compute 2321 load 0.063009 is 22.9% of average load 0.275121 LDB: Average compute 0.007925 is 2.9% of average load 0.275121 LDB: Partitioning computes with target load 0.027512 LDB: Increased migratable compute count from 600 to 600 LDB: Largest unpartitionable compute is 0.063009 LDB: ============== END OF LOAD BALANCING =============== 13.1985 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13.2017 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Initial time: 70 CPUs 0.00633181 s/step 0.0366424 days/ns 225.57 MB memory LDB: ============= START OF LOAD BALANCING ============== 13.3248 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 13.3249 LDB: =============== DONE WITH MIGRATION ================ 13.3264 PRESSURE: 120 419.872 59.4915 2.46662 36.8561 685.656 -13.1543 -21.2658 -27.5647 978.597 GPRESSURE: 120 447.761 57.8974 -4.55041 28.9582 721.49 -16.3017 -4.14622 -20.157 1008.49 PRESSAVG: 120 -168.227 1.45541 16.8865 -15.21 103.334 11.9071 -6.42242 15.5434 -48.6081 GPRESSAVG: 120 -168.644 -0.433643 16.3485 -13.1908 103.542 11.5055 -5.64352 15.5075 -48.683 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120 CPU: 0.851292, 0.00635274/step Wall: 0.851291, 0.00635274/step, 0.000847033 hours remaining, 226.441406 MB of memory in use. ENERGY: 120 551.6395 5223.8664 12905.8792 54.4392 -242168.2011 14657.7244 67.4253 0.0000 2581.0078 -206126.2193 14.8331 -208707.2271 -206126.2590 12.9413 694.7084 725.9141 879399.8230 -37.8337 -37.9285 PRESSURE: 160 -79.3139 63.3264 39.5926 35.2578 -56.2226 44.2839 14.363 16.5808 -385.035 GPRESSURE: 160 -41.1913 68.5916 51.4608 50.1314 -21.7212 53.8029 12.6678 16.9334 -364.055 PRESSAVG: 160 -72.4417 43.1037 6.07008 17.1013 74.8583 17.7226 -17.7325 -3.32915 -14.6531 GPRESSAVG: 160 -71.0906 45.4291 6.39054 15.0996 75.3318 17.4949 -18.3848 -3.29319 -15.1429 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 160 CPU: 1.09446, 0.00607915/step Wall: 1.09446, 0.00607915/step, 0.000743007 hours remaining, 226.757812 MB of memory in use. ENERGY: 160 623.4548 5282.9143 12953.7692 47.9865 -242609.2482 14820.6411 69.8969 0.0000 3096.9956 -205713.5897 17.7985 -208810.5853 -205712.2655 16.3616 -173.5239 -142.3224 868309.9618 -4.0788 -3.6339 LDB: ============= START OF LOAD BALANCING ============== 13.816 LDB: Largest compute 2321 load 0.058109 is 21.1% of average load 0.275853 LDB: Average compute 0.007928 is 2.9% of average load 0.275853 LDB: TIME 13.8174 LOAD: AVG 0.275853 MAX 0.450383 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 None MEM: 227.125 MB LDB: TIME 13.8181 LOAD: AVG 0.275853 MAX 0.295244 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 TorusLB MEM: 227.172 MB LDB: ============== END OF LOAD BALANCING =============== 13.8204 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13.8237 PRESSURE: 200 -419.661 45.1171 11.7891 28.357 -461.972 39.4118 -22.8879 -9.14544 -419.582 GPRESSURE: 200 -384.971 43.6151 15.5393 26.6422 -421.828 50.0654 -16.1578 -9.26157 -395.113 PRESSAVG: 200 14.5792 79.686 19.3319 56.3279 34.5184 48.7116 -10.8592 9.08666 21.7699 GPRESSAVG: 200 13.4354 78.3219 19.402 57.4102 33.6172 49.8424 -11.4547 9.88605 22.7882 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Initial time: 70 CPUs 0.00612181 s/step 0.0354271 days/ns 229.523 MB memory Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 200 CPU: 1.34831, 0.00634626/step Wall: 1.34831, 0.00634626/step, 0.00070514 hours remaining, 229.617188 MB of memory in use. ENERGY: 200 685.9155 5431.9679 12964.2917 58.2803 -242128.2558 13963.9912 82.1318 0.0000 3598.6211 -205343.0563 20.6813 -208941.6775 -205340.9790 19.2950 -433.7382 -400.6374 861682.3244 23.6225 23.2803 PRESSURE: 240 109.155 20.4378 54.1349 22.6136 53.308 102.329 23.18 69.3406 89.3979 GPRESSURE: 240 154.821 26.2272 53.5657 18.9961 89.8624 107.702 35.6781 69.4299 102.934 PRESSAVG: 240 15.3084 31.7672 21.529 24.4892 -44.9239 57.5865 -11.3617 16.369 18.5261 GPRESSAVG: 240 16.2045 32.6186 21.5422 22.4756 -44.7317 56.5915 -11.3571 14.5042 18.1362 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 240 CPU: 1.57575, 0.00568608/step Wall: 1.57575, 0.00568608/step, 0.000568608 hours remaining, 230.152344 MB of memory in use. ENERGY: 240 652.7282 5472.0854 12980.7885 57.4384 -242915.7271 14651.3646 74.1037 0.0000 4011.8815 -205015.3368 23.0563 -209027.2183 -205011.2506 21.9210 83.9536 115.8725 852779.6037 -3.6965 -3.4637 PRESSURE: 280 188.831 -23.073 14.4335 -11.2985 56.327 60.293 -3.88777 63.4823 223.407 GPRESSURE: 280 209.629 -35.0888 5.28452 -0.0917638 108.322 73.0897 6.64237 60.8687 246.023 PRESSAVG: 280 59.0124 -11.9507 0.389851 -2.52526 -71.0448 40.5188 -25.927 24.765 -15.4233 GPRESSAVG: 280 58.9547 -11.1707 0.618419 -2.12818 -71.3746 41.9694 -26.1702 25.2396 -15.5873 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 280 CPU: 1.80399, 0.00570609/step Wall: 1.80399, 0.00570609/step, 0.000507208 hours remaining, 230.152344 MB of memory in use. ENERGY: 280 695.2378 5556.7465 12985.2609 58.9562 -243047.7873 14561.3331 69.8355 0.0000 4407.7745 -204712.6427 25.3315 -209120.4172 -204708.2268 24.2851 156.1885 187.9915 847618.1757 -9.1519 -9.3357 LDB: ============= START OF LOAD BALANCING ============== 14.3948 LDB: Largest compute 2321 load 0.069376 is 19.7% of average load 0.351400 LDB: Average compute 0.009967 is 2.8% of average load 0.351400 LDB: TIME 14.3962 LOAD: AVG 0.3514 MAX 0.383932 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 None MEM: 230.152 MB LDB: TIME 14.3964 LOAD: AVG 0.3514 MAX 0.383932 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 230.199 MB LDB: TIME 14.3965 LOAD: AVG 0.3514 MAX 0.383932 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 230.199 MB LDB: ============== END OF LOAD BALANCING =============== 14.3982 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14.4014 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Initial time: 70 CPUs 0.00570316 s/step 0.0330044 days/ns 229.898 MB memory PRESSURE: 320 -172.662 -19.4341 43.7848 -2.12226 -171.571 82.8469 46.4846 104.029 -120.082 GPRESSURE: 320 -119.231 -31.3203 36.7719 -22.4273 -129.737 73.4654 62.2539 118.982 -113.579 PRESSAVG: 320 19.7144 -15.2632 24.9871 0.122566 -25.6716 72.3927 15.0327 91.6029 -8.22559 GPRESSAVG: 320 20.581 -17.5091 25.8609 -0.717795 -24.8048 71.238 14.6489 91.0016 -9.21521 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 320 CPU: 2.04009, 0.00590245/step Wall: 2.04009, 0.00590244/step, 0.000459079 hours remaining, 229.898438 MB of memory in use. ENERGY: 320 724.1801 5578.1257 12986.3472 61.8407 -242938.1858 14283.0991 66.4200 0.0000 4745.8640 -204492.3090 27.2745 -209238.1730 -204485.4945 26.2482 -154.7717 -120.8488 844878.1346 -4.7276 -4.4797 PRESSURE: 360 -70.9489 -91.167 -65.5562 -88.813 -134.863 100.625 -33.7647 100.333 -284.026 GPRESSURE: 360 -42.5863 -53.0113 -65.3437 -72.8232 -97.0614 112.001 -48.8241 94.7366 -254.405 PRESSAVG: 360 -2.70437 -64.1967 -55.1477 -52.4744 -14.3135 85.979 -35.1317 91.4076 1.83264 GPRESSAVG: 360 -3.96809 -62.4663 -55.7514 -50.1786 -14.6982 86.8377 -34.8083 93.5115 3.09803 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 360 CPU: 2.2732, 0.00582766/step Wall: 2.2732, 0.00582766/step, 0.000388511 hours remaining, 230.156250 MB of memory in use. ENERGY: 360 738.2591 5663.8786 13008.9212 58.3781 -243249.0782 14398.4789 69.2888 0.0000 5026.7899 -204285.0836 28.8890 -209311.8736 -204275.3710 28.0965 -163.2793 -131.3511 841303.3568 -5.0618 -5.1894 LDB: ============= START OF LOAD BALANCING ============== 14.9788 LDB: Largest compute 2346 load 0.069591 is 19.8% of average load 0.351504 LDB: Average compute 0.009918 is 2.8% of average load 0.351504 LDB: TIME 14.9802 LOAD: AVG 0.351504 MAX 0.383553 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 None MEM: 230.156 MB LDB: TIME 14.9804 LOAD: AVG 0.351504 MAX 0.383553 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 230.16 MB LDB: TIME 14.9805 LOAD: AVG 0.351504 MAX 0.383553 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 230.16 MB LDB: ============== END OF LOAD BALANCING =============== 14.982 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14.9853 PRESSURE: 400 -128.83 -3.20046 -54.6036 -28.6747 -57.3216 76.1611 -27.913 66.5466 82.2266 GPRESSURE: 400 -97.4646 -4.69063 -35.1204 -70.8612 -15.9875 68.681 -23.8428 38.6507 112.968 PRESSAVG: 400 -9.41522 -28.2175 -50.8807 -37.686 13.9798 85.1718 -19.2798 82.7827 -2.76569 GPRESSAVG: 400 -7.59395 -28.9937 -52.0715 -40.6091 13.8079 84.1652 -18.7449 80.2102 -4.03577 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Benchmark time: 70 CPUs 0.00578024 s/step 0.0334505 days/ns 230.758 MB memory TIMING: 400 CPU: 2.51017, 0.00592436/step Wall: 2.51017, 0.00592436/step, 0.000329131 hours remaining, 230.828125 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: 400 755.4133 5687.1286 13006.2218 61.1201 -243437.6541 14493.2286 72.5348 0.0000 5256.6205 -204105.3864 30.2099 -209362.0069 -204095.4178 29.5786 -34.6417 -0.1614 838461.7859 0.5996 0.7260 PRESSURE: 440 -35.6543 -26.2749 -36.4071 -82.3701 -2.8153 49.9338 -14.8272 45.9869 94.392 GPRESSURE: 440 -34.7006 -20.5285 -47.2041 -67.9487 49.1486 53.2744 -10.128 33.0087 135.402 PRESSAVG: 440 -45.3796 -34.8837 -49.2015 -77.2202 26.2025 70.0123 -24.1278 62.0479 3.14784 GPRESSAVG: 440 -46.8308 -33.4757 -48.4882 -76.9612 27.5158 71.9907 -25.5699 61.6884 3.68015 TIMING: 440 CPU: 2.74205, 0.00579701/step Wall: 2.74205, 0.00579702/step, 0.000257645 hours remaining, 230.828125 MB of memory in use. ENERGY: 440 759.4958 5729.7454 13003.6383 60.0755 -243703.8614 14652.2387 74.8567 0.0000 5471.9328 -203951.8782 31.4473 -209423.8110 -203940.0039 30.9266 18.6408 49.9500 835895.1965 -5.3431 -5.2116 PRESSURE: 480 -14.9099 -10.1235 -81.3877 -70.0584 -66.7676 110.304 -73.6923 130.139 -137.941 GPRESSURE: 480 38.4551 -37.0855 -86.1635 -63.9921 -27.6483 104.419 -48.4666 134.364 -129.475 PRESSAVG: 480 1.92084 -28.3008 -38.8537 -90.7753 -25.8246 52.2965 -30.2362 58.1438 -1.44182 GPRESSAVG: 480 2.63024 -31.4025 -39.2527 -87.6162 -26.18 52.8759 -27.6049 60.0635 -0.923004 TIMING: 480 CPU: 2.97275, 0.00576748/step Wall: 2.97275, 0.00576748/step, 0.000192249 hours remaining, 230.832031 MB of memory in use. ENERGY: 480 787.0403 5788.3700 13006.1794 65.8066 -243742.7735 14532.5052 74.4832 0.0000 5665.8223 -203822.5666 32.5616 -209488.3889 -203808.0479 32.0085 -73.2061 -39.5562 833845.4553 -8.4485 -8.1576 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Benchmark time: 70 CPUs 0.00576762 s/step 0.0333774 days/ns 230.832 MB memory PRESSURE: 520 -122.841 -10.773 -20.399 -47.4462 -175.849 -28.5734 -29.365 10.0751 -139.355 GPRESSURE: 520 -85.1728 21.8319 -35.3198 -34.5161 -123.208 -27.5803 -27.1741 15.1713 -139.856 PRESSAVG: 520 -15.5283 10.7796 -30.9391 -36.3695 17.2642 59.8501 -30.5145 92.4093 -11.0473 GPRESSAVG: 520 -14.8458 11.2142 -31.077 -37.1775 18.2441 58.3784 -31.0043 93.1341 -12.9064 TIMING: 520 CPU: 3.20057, 0.00569536/step Wall: 3.20057, 0.00569536/step, 0.000126564 hours remaining, 230.832031 MB of memory in use. ENERGY: 520 803.7921 5844.1256 13036.9595 61.8004 -243834.3170 14451.2642 71.7093 0.0000 5866.8590 -203697.8070 33.7169 -209564.6660 -203681.8234 33.1044 -146.0151 -116.0787 831641.6392 -3.1038 -3.1693 PRESSURE: 560 69.9775 8.45795 -51.9574 -1.50986 60.0087 38.3032 -93.0455 62.2728 75.2014 GPRESSURE: 560 113.532 -28.9497 -40.6247 -6.60652 88.9126 33.3908 -100.33 47.8206 94.8665 PRESSAVG: 560 52.4381 -5.68536 -17.4624 -32.1955 -48.7297 9.8166 -41.1966 40.7376 31.3776 GPRESSAVG: 560 51.9146 -4.6335 -18.011 -33.8104 -47.3891 8.52781 -41.3191 40.2742 31.1259 TIMING: 560 CPU: 3.43036, 0.00574493/step Wall: 3.43036, 0.00574493/step, 6.38326e-05 hours remaining, 230.832031 MB of memory in use. ENERGY: 560 820.8830 5878.9300 13017.1593 63.8817 -244177.4709 14678.8132 72.5214 0.0000 6068.9625 -203576.3197 34.8784 -209645.2822 -203559.3082 34.4275 68.3959 99.1036 828802.7917 11.6953 11.8838 PRESSURE: 600 164.354 -57.2367 22.7392 -24.0533 81.9163 34.5986 -17.784 52.2668 164.63 GPRESSURE: 600 190.724 -53.2488 7.81104 -2.40718 108.193 47.6079 4.81267 44.0794 201.386 PRESSAVG: 600 -9.31031 -17.6218 -10.0545 -2.75153 12.6515 16.8333 -51.549 39.494 -11.2166 GPRESSAVG: 600 -9.01104 -19.4403 -8.23816 -1.21928 11.0739 18.5365 -53.3137 38.9985 -9.61683 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Benchmark time: 70 CPUs 0.0057045 s/step 0.0330121 days/ns 230.832 MB memory TIMING: 600 CPU: 3.65763, 0.00568166/step Wall: 3.65763, 0.00568166/step, 0 hours remaining, 230.832031 MB of memory in use. ENERGY: 600 825.1135 5936.7571 13033.3780 63.5371 -244233.3878 14618.8210 80.1851 0.0000 6187.8055 -203487.7905 35.5614 -209675.5960 -203470.1346 35.1598 136.9667 166.7679 827150.5735 -2.6252 -2.5180 TCL: Setting parameter langevintemp to 60 TCL: Setting parameter langevinpistontemp to 60 TCL: Running for 600 steps PRESSURE: 600 163.801 -57.5369 22.3726 -24.3536 80.8211 34.3396 -18.1506 52.0077 163.465 GPRESSURE: 600 190.787 -53.2897 7.81702 -2.44825 108.339 47.62 4.8186 44.0913 201.276 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 600 825.1135 5936.7571 13033.3780 63.5371 -244233.3877 14618.8210 80.1851 0.0000 6187.5429 -203488.0531 35.5599 -209675.5959 -203471.2808 35.5599 136.0292 166.8008 827150.5735 136.0292 166.8008 PRESSURE: 640 49.4066 -26.4014 -20.7327 15.3219 3.94592 78.3538 -55.5116 71.4991 15.051 GPRESSURE: 640 77.747 -29.9155 -36.3799 -6.381 40.0568 96.6609 -51.1643 88.1996 48.8073 PRESSAVG: 640 37.9842 -42.1823 -21.4113 -2.3531 -57.4766 52.3741 -58.9612 56.6025 2.82468 GPRESSAVG: 640 37.5058 -40.2958 -22.4862 -3.38431 -57.4092 53.2639 -58.8739 57.5714 3.39597 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 640 CPU: 3.89694, 0.00567957/step Wall: 3.89694, 0.00567956/step, 0.000883487 hours remaining, 230.832031 MB of memory in use. ENERGY: 640 851.3803 5948.3472 13035.0454 64.8027 -244169.8599 14461.3575 84.6363 0.0000 6314.0516 -203410.2390 36.2869 -209724.2906 -203390.7848 36.0093 22.8012 55.5370 825796.4439 -5.5559 -5.5025 PRESSURE: 680 85.4221 -46.2706 6.46198 -7.30854 -50.0625 161.881 -28.8653 141.433 -122.674 GPRESSURE: 680 108.369 -39.4498 -5.65407 4.05935 -0.669207 157.856 -49.9717 152.404 -96.2161 PRESSAVG: 680 15.1624 -40.4547 -50.5327 -0.536704 -10.9578 125.761 -83.8927 103.608 -18.1227 GPRESSAVG: 680 14.7424 -39.5062 -51.4064 -1.11799 -9.91738 124.522 -82.5715 103.202 -18.4298 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 680 CPU: 4.12264, 0.00564253/step Wall: 4.12264, 0.00564253/step, 0.000815032 hours remaining, 230.832031 MB of memory in use. ENERGY: 680 856.7351 6016.4023 13039.9793 66.6959 -244414.2902 14532.8733 78.8685 0.0000 6505.7077 -203317.0281 37.3884 -209822.7358 -203294.0459 36.8051 -29.1046 3.8279 824291.4903 -4.6394 -4.5349 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Benchmark time: 70 CPUs 0.00578052 s/step 0.0334521 days/ns 230.832 MB memory PRESSURE: 720 -153.957 -80.5531 -8.79268 -50.5468 -160.686 17.6696 -60.8792 21.769 -196.006 GPRESSURE: 720 -105.181 -113.553 -0.694458 -56.8957 -124.77 19.3498 -51.4722 17.1359 -187.9 PRESSAVG: 720 12.6805 -44.6786 12.6889 -8.70641 -31.6792 44.9206 -29.6075 36.1012 8.71084 GPRESSAVG: 720 11.681 -48.0673 15.0423 -6.69816 -31.6227 44.0168 -30.1971 36.6939 9.56344 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 720 CPU: 4.35009, 0.00568634/step Wall: 4.35009, 0.00568635/step, 0.00075818 hours remaining, 230.832031 MB of memory in use. ENERGY: 720 884.1658 6082.3189 13060.8247 69.1043 -244419.0984 14365.9746 77.5828 0.0000 6616.7746 -203262.3527 38.0267 -209879.1273 -203241.9339 37.7250 -170.2166 -139.2838 823790.4180 -3.4293 -3.4594 PRESSURE: 760 -6.54203 13.2236 21.1398 7.93552 -78.6983 66.8938 -39.463 82.1899 32.9723 GPRESSURE: 760 18.1121 37.4062 14.1783 25.4052 -44.4458 85.223 -7.76988 53.4844 66.3693 PRESSAVG: 760 15.6699 -63.2579 18.9645 -51.0076 0.0648108 79.6276 -42.7214 89.7987 10.6805 GPRESSAVG: 760 17.8125 -63.9161 16.3064 -50.04 0.110995 79.2228 -41.8179 90.1052 9.43446 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 760 CPU: 4.58062, 0.00576322/step Wall: 4.58062, 0.00576322/step, 0.000704393 hours remaining, 230.832031 MB of memory in use. ENERGY: 760 884.9055 6100.4907 13045.6806 67.4717 -244674.7114 14526.8085 74.4908 0.0000 6774.0905 -203200.7732 38.9308 -209974.8637 -203178.2710 38.5234 -17.4227 13.3452 821805.6828 8.8051 9.1193 PRESSURE: 800 -35.5412 -20.814 11.1105 -22.9642 -41.9073 124.907 -45.636 128.216 -163.546 GPRESSURE: 800 15.4347 -26.3383 10.273 -41.4328 -15.2575 130.016 -47.7705 128.54 -148.396 PRESSAVG: 800 7.13538 -26.9097 27.8367 -34.1352 -8.27636 64.7156 -28.6949 76.582 9.19852 GPRESSAVG: 800 7.29159 -22.8161 27.5743 -38.2127 -9.08683 68.6726 -28.745 74.7849 9.26582 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Benchmark time: 70 CPUs 0.00571813 s/step 0.033091 days/ns 230.832 MB memory Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 800 CPU: 4.80774, 0.00567806/step Wall: 4.80774, 0.00567806/step, 0.000630896 hours remaining, 230.832031 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: 800 882.0050 6149.4351 13037.1796 67.4081 -244544.5401 14294.9822 76.3691 0.0000 6878.4050 -203158.7559 39.5303 -210037.1609 -203133.6980 39.1579 -80.3313 -49.4064 820969.9459 2.6858 2.4902 PRESSURE: 840 -70.8722 -80.7793 -16.4417 -67.1679 -28.5366 93.0804 -32.6862 100.172 107.143 GPRESSURE: 840 -63.4584 -111.5 -16.1055 -60.3474 35.3045 61.0002 -37.4432 89.6675 134.994 PRESSAVG: 840 -7.16243 -42.4585 -0.356552 -34.9327 4.04705 87.3223 -36.9948 92.7556 -12.2895 GPRESSAVG: 840 -7.42041 -43.6055 0.905922 -32.5504 3.8591 87.0282 -36.0725 89.8932 -11.5245 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 840 CPU: 5.03322, 0.00563688/step Wall: 5.03322, 0.00563688/step, 0.000563688 hours remaining, 230.832031 MB of memory in use. ENERGY: 840 902.6241 6182.2384 13042.9827 70.9977 -244781.9512 14405.0870 76.4023 0.0000 6989.3245 -203112.2946 40.1677 -210101.6190 -203086.4275 39.9022 2.5779 35.6133 819162.0681 -5.1350 -5.0286 PRESSURE: 880 39.1644 -91.85 20.8375 -64.454 77.8689 57.2596 34.8259 44.3179 108.412 GPRESSURE: 880 95.1625 -85.0479 15.5199 -63.6521 80.2016 64.3396 18.3747 52.6994 147.609 PRESSAVG: 880 10.6195 -76.9855 -33.8819 -56.4216 12.8663 67.7723 -36.9646 64.0519 1.08023 GPRESSAVG: 880 10.7693 -78.9257 -34.2197 -55.4641 12.4995 66.3955 -38.9236 69.1524 1.22547 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 880 CPU: 5.26415, 0.00577332/step Wall: 5.26415, 0.00577331/step, 0.000513183 hours remaining, 230.832031 MB of memory in use. ENERGY: 880 921.5664 6237.2391 13061.7675 66.8217 -245014.8984 14504.5990 78.5554 0.0000 7086.0636 -203058.2857 40.7237 -210144.3493 -203031.5965 40.4744 75.1485 107.6578 817811.2282 8.1887 8.1648 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Benchmark time: 70 CPUs 0.00573792 s/step 0.0332056 days/ns 230.832 MB memory PRESSURE: 920 -91.4978 -91.7783 -100.991 -77.6763 32.3589 81.3349 -51.3013 35.5243 11.7393 GPRESSURE: 920 -84.0307 -61.2317 -89.3061 -95.1808 87.1355 103.592 -28.186 12.4429 42.9059 PRESSAVG: 920 -13.7785 -90.67 -47.3707 -68.628 9.61506 65.3266 -11.938 37.6314 4.27586 GPRESSAVG: 920 -14.6322 -88.7814 -45.691 -69.0737 10.3315 65.5569 -10.3372 35.0911 4.56757 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 920 CPU: 5.495, 0.00577126/step Wall: 5.495, 0.00577126/step, 0.000448876 hours remaining, 230.832031 MB of memory in use. ENERGY: 920 918.6173 6266.8256 13060.0686 73.5998 -245086.3992 14490.9192 77.7266 0.0000 7175.8725 -203022.7697 41.2398 -210198.6422 -202995.9072 40.9774 -15.7999 15.3369 816671.6906 0.0375 0.0889 PRESSURE: 960 -187.79 22.1441 -97.6216 20.3143 -234.023 126.005 -38.3414 51.3402 -285.317 GPRESSURE: 960 -131.16 21.5012 -109.745 15.038 -199.617 119.892 -32.5756 49.0961 -274.3 PRESSAVG: 960 3.22188 -28.0056 -98.3669 -20.4293 1.40532 135.001 -43.3867 69.8475 3.997 GPRESSAVG: 960 3.16734 -26.5425 -99.2593 -22.0141 0.985614 133.821 -42.9467 68.844 4.69265 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 960 CPU: 5.72229, 0.00568227/step Wall: 5.72229, 0.00568227/step, 0.000378818 hours remaining, 230.832031 MB of memory in use. ENERGY: 960 933.4500 6304.6640 13071.4851 68.8174 -244734.2562 14068.0656 77.2190 0.0000 7216.7703 -202993.7848 41.4749 -210210.5551 -202964.8931 41.4755 -235.7098 -201.6923 816285.5281 2.8747 2.9485 OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 1000 WRITING COORDINATES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART COORDINATES The last position output (seq=1000) takes 1.312 seconds, 235.211 MB of memory in use PRESSURE: 1000 -60.2075 62.5395 -126.557 41.49 -105.549 131.456 -78.6892 89.2333 -16.77 GPRESSURE: 1000 -31.8944 33.0727 -119.941 41.16 -66.8794 123.518 -76.7692 126.551 9.8944 PRESSAVG: 1000 -12.8092 -6.77953 -85.5778 -19.6104 0.474365 115.559 -27.4642 54.9867 2.30723 GPRESSAVG: 1000 -12.7967 -9.34577 -83.1864 -18.8271 0.770919 115.456 -29.8392 56.0166 1.79057 TIMING: 1000 CPU: 7.26777, 0.038637/step Wall: 7.26777, 0.038637/step, 0.0021465 hours remaining, 236.421875 MB of memory in use. ENERGY: 1000 933.2902 6329.0657 13071.4193 73.9874 -245043.9849 14281.8217 75.8506 0.0000 7332.7893 -202945.7607 42.1416 -210278.5500 -202913.4881 41.8438 -60.8422 -29.6265 814090.5391 -3.3425 -3.4118 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1000 WRITING VELOCITIES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=1000) takes 0.010 seconds, 236.426 MB of memory in use PRESSURE: 1040 -26.5616 -62.3363 -43.6754 -79.6771 1.78676 119.43 -28.0159 132.281 126.998 GPRESSURE: 1040 30.6157 -34.14 -64.5706 -74.3898 21.5531 121.837 -41.7092 119.948 154.822 PRESSAVG: 1040 24.9104 -16.5719 -50.3311 -41.5532 -28.0529 94.5594 -18.3737 81.6867 -4.51056 GPRESSAVG: 1040 25.4997 -12.8969 -54.1359 -43.3823 -27.7413 94.0344 -19.9857 81.5786 -5.09694 TIMING: 1040 CPU: 7.51035, 0.00606449/step Wall: 7.51035, 0.00606449/step, 0.000269533 hours remaining, 236.429688 MB of memory in use. ENERGY: 1040 929.5247 6355.0535 13088.6087 67.2468 -244950.8797 14123.4887 73.8209 0.0000 7411.3910 -202901.7454 42.5934 -210313.1364 -202871.1917 42.3407 34.0744 68.9970 813057.1940 -2.5510 -2.4462 PRESSURE: 1080 19.4695 -48.6589 52.787 -48.6482 33.9878 -110.064 38.8762 -65.83 -69.8146 GPRESSURE: 1080 47.3683 -68.4093 59.4693 -51.1522 57.0546 -76.2936 63.4091 -112.356 -33.7149 PRESSAVG: 1080 -12.7402 -59.4482 -47.363 -69.2604 8.74518 21.8748 -47.963 56.625 -12.0491 GPRESSAVG: 1080 -12.9843 -61.4472 -45.2504 -67.2735 7.83007 22.7466 -44.0675 56.8381 -11.3321 TIMING: 1080 CPU: 7.73949, 0.0057283/step Wall: 7.73949, 0.0057283/step, 0.000190943 hours remaining, 236.429688 MB of memory in use. ENERGY: 1080 951.5690 6399.5452 13094.1621 73.6353 -245259.1286 14279.3160 72.1774 0.0000 7499.0663 -202889.6573 43.0972 -210388.7236 -202859.5094 42.8751 -5.4524 23.5694 812138.9565 -5.3480 -5.4955 PRESSURE: 1120 -129.142 -28.9532 -33.7843 -23.9902 18.8149 19.1844 -74.8227 67.308 -210.34 GPRESSURE: 1120 -96.677 -24.228 -29.5801 -23.7304 45.9284 -1.76672 -81.6334 79.6753 -172.51 PRESSAVG: 1120 -57.2223 -21.0578 17.3027 -17.1102 45.5202 5.98144 -11.9653 52.6596 6.59944 GPRESSAVG: 1120 -58.1278 -23.1467 15.0193 -18.2946 46.1342 7.14838 -13.2736 51.8275 6.79527 TIMING: 1120 CPU: 7.96313, 0.0055912/step Wall: 7.96313, 0.0055912/step, 0.000124249 hours remaining, 236.429688 MB of memory in use. ENERGY: 1120 960.3442 6442.5251 13084.9693 73.8609 -245188.8924 14136.0650 73.8083 0.0000 7547.1065 -202870.2130 43.3733 -210417.3195 -202839.6123 43.2811 -106.8891 -74.4195 811727.9131 -1.7009 -1.7328 PRESSURE: 1160 -158.886 33.0294 -1.2891 54.3956 -120.435 66.2496 -45.3986 105.222 -277.695 GPRESSURE: 1160 -125.553 5.27227 7.14819 54.2754 -95.7567 82.7615 -29.3577 101.117 -240.052 PRESSAVG: 1160 -21.5884 -48.8085 -21.0241 -33.3974 16.211 -5.04637 -64.7483 35.1997 1.62294 GPRESSAVG: 1160 -18.9218 -49.8061 -17.6928 -31.7379 14.7207 -6.2389 -63.5894 36.0739 0.141474 TIMING: 1160 CPU: 8.19039, 0.00568149/step Wall: 8.19039, 0.00568149/step, 6.31277e-05 hours remaining, 236.429688 MB of memory in use. ENERGY: 1160 957.9944 6480.9081 13087.9370 75.1486 -245104.5056 13905.6142 80.8675 0.0000 7658.4907 -202857.5451 44.0135 -210516.0357 -202825.4085 43.6841 -185.6720 -153.7874 810679.4498 -1.2515 -1.3532 PRESSURE: 1200 -103.674 -67.1212 -101.857 -62.8384 -36.3058 -43.9222 -137.317 -28.2133 195.867 GPRESSURE: 1200 -53.4698 -46.0275 -105.513 -51.4966 9.46978 -40.8293 -158.38 -43.0672 197.372 PRESSAVG: 1200 -37.4704 -18.9599 -45.0186 -3.91238 38.6778 -0.857288 -87.6821 24.8066 21.8949 GPRESSAVG: 1200 -38.2946 -20.5954 -45.5357 -3.01696 38.6913 2.02661 -88.2517 24.6147 22.4951 TIMING: 1200 CPU: 8.42002, 0.00574069/step Wall: 8.42002, 0.00574069/step, 0 hours remaining, 236.429688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1200 962.5767 6449.2166 13123.0657 74.5013 -245405.2180 14141.9759 79.9582 0.0000 7735.7513 -202838.1723 44.4575 -210573.9236 -202806.2541 44.1160 18.6291 51.1241 809307.1953 7.7007 7.6306 TCL: Setting parameter langevintemp to 61 TCL: Setting parameter langevinpistontemp to 61 TCL: Running for 600 steps PRESSURE: 1200 -102.772 -67.4 -101.481 -63.1171 -35.8122 -44.3017 -136.941 -28.5928 197.677 GPRESSURE: 1200 -53.6143 -46.0255 -105.56 -51.4945 9.39615 -40.9043 -158.426 -43.1423 197.145 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1200 962.5767 6449.2166 13123.0657 74.5013 -245405.2180 14141.9759 79.9582 0.0000 7735.4878 -202838.4358 44.4560 -210573.9236 -202804.3726 44.4560 19.6976 50.9757 809307.1953 19.6976 50.9757 PRESSURE: 1240 44.5044 -73.6338 -30.4362 -72.5584 25.8073 -56.2034 -57.0658 -64.278 218.659 GPRESSURE: 1240 66.7612 -56.5062 -31.0417 -103.175 71.5232 -51.5367 -29.4905 -55.3545 242.701 PRESSAVG: 1240 -35.8456 -38.4256 -31.3695 -38.8304 48.1367 43.9607 -63.0634 48.5896 -4.85497 GPRESSAVG: 1240 -35.3196 -33.5057 -32.9543 -40.1245 48.0761 40.5387 -63.2785 49.9364 -5.53921 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 1240 CPU: 8.65864, 0.00565857/step Wall: 8.65864, 0.00565857/step, 0.000880222 hours remaining, 236.429688 MB of memory in use. ENERGY: 1240 966.7999 6501.7203 13123.3083 74.8868 -245413.7542 14107.7813 76.6653 0.0000 7759.0551 -202803.5373 44.5914 -210562.5924 -202768.7787 44.4872 96.3235 126.9950 808300.7935 2.4787 2.4058 PRESSURE: 1280 -70.6551 -50.9178 4.49412 -45.2288 -7.0616 178.738 -25.7256 132.784 -165.99 GPRESSURE: 1280 -15.1552 -15.9642 -5.56068 -52.4347 13.1445 182.764 -51.976 157.743 -141.926 PRESSAVG: 1280 -17.1995 -26.3884 -41.5624 -20.4654 6.42788 88.965 -68.6007 64.6818 -3.16813 GPRESSAVG: 1280 -18.4118 -24.5158 -40.6525 -21.0803 7.59652 90.7403 -69.9166 63.8687 -3.08949 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 1280 CPU: 8.88613, 0.00568738/step Wall: 8.88613, 0.00568737/step, 0.000821509 hours remaining, 236.429688 MB of memory in use. ENERGY: 1280 976.5047 6509.5082 13117.2065 73.7813 -245330.0147 13945.2855 79.9388 0.0000 7866.9669 -202760.8227 45.2116 -210627.7897 -202724.3575 44.8785 -81.2354 -47.9788 808320.1926 -4.6466 -4.6349 PRESSURE: 1320 -65.2891 -0.0692671 -27.949 0.573615 -6.59907 46.1983 -28.0811 -27.7361 117.849 GPRESSURE: 1320 -14.0392 -49.6812 -11.549 23.9629 38.7287 69.1371 -80.1018 -29.8586 122.684 PRESSAVG: 1320 25.9914 -13.8761 -60.777 -12.6608 -22.8947 144.282 -70.7128 82.721 6.95915 GPRESSAVG: 1320 26.7324 -15.2657 -60.8175 -12.4404 -23.4414 143.171 -70.3451 84.448 6.49851 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 1320 CPU: 9.11373, 0.00568982/step Wall: 9.11372, 0.00568983/step, 0.000758644 hours remaining, 236.429688 MB of memory in use. ENERGY: 1320 985.5369 6574.9823 13117.4149 75.6759 -245654.5195 14179.5290 80.9422 0.0000 7914.8506 -202725.5876 45.4868 -210640.4382 -202687.8806 45.2252 15.3203 49.1244 807490.4657 3.3519 3.2632 PRESSURE: 1360 82.3899 -52.7745 -37.4819 -61.718 37.6299 60.2184 -36.0187 -0.302391 -78.1559 GPRESSURE: 1360 109.436 -54.229 -10.9036 -56.6429 69.6813 74.986 -37.2868 10.0254 -42.8463 PRESSAVG: 1360 -3.0817 -21.826 -65.1474 -23.0953 28.0979 110.476 -65.4975 35.8373 -22.0012 GPRESSAVG: 1360 -4.05802 -25.846 -65.1339 -21.8425 27.6232 112.56 -63.5642 33.8969 -21.0778 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 1360 CPU: 9.34163, 0.0056977/step Wall: 9.34163, 0.0056977/step, 0.000696386 hours remaining, 236.402344 MB of memory in use. ENERGY: 1360 988.2000 6626.8591 13104.7565 71.8869 -245574.8646 14064.4623 81.8688 0.0000 7950.9617 -202685.8693 45.6943 -210636.8310 -202649.3376 45.5364 13.9547 45.4237 807111.0693 1.0050 0.8291 PRESSURE: 1400 -323.064 45.577 -37.4911 39.5867 -93.9344 13.837 -49.3108 -13.1673 42.6998 GPRESSURE: 1400 -265.363 47.7942 -78.1993 6.86988 -55.3208 0.468612 -29.8413 -4.81038 42.2257 PRESSAVG: 1400 -37.4721 -28.3273 -41.4495 -36.375 52.9832 54.0465 -45.1753 12.1988 11.6285 GPRESSAVG: 1400 -37.5675 -24.2365 -42.5943 -36.9869 52.5682 54.1705 -45.9306 11.3357 12.6122 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 1400 CPU: 9.5659, 0.00560668/step Wall: 9.5659, 0.00560668/step, 0.000622964 hours remaining, 236.402344 MB of memory in use. ENERGY: 1400 1010.4303 6631.2203 13114.7504 73.0871 -245621.9083 14041.7170 75.9810 0.0000 8003.6875 -202671.0348 45.9973 -210674.7223 -202632.6044 45.8909 -124.7663 -92.8195 806615.2572 9.0465 9.2043 PRESSURE: 1440 11.9387 -79.2387 -25.6278 -73.7514 -75.5514 95.5261 -52.0064 111.018 -110.394 GPRESSURE: 1440 21.4945 -53.3812 -20.1921 -63.6625 -19.4341 64.7445 -62.7614 69.9869 -83.7629 PRESSAVG: 1440 -70.6731 1.05773 -36.6609 -0.053386 50.1967 9.50138 -59.2606 7.28056 7.28345 GPRESSAVG: 1440 -69.3835 3.01914 -34.5769 -1.4709 50.4743 6.88198 -58.3077 8.32708 5.60218 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 1440 CPU: 9.79294, 0.00567596/step Wall: 9.79294, 0.00567595/step, 0.000567595 hours remaining, 236.402344 MB of memory in use. ENERGY: 1440 997.8671 6698.2172 13089.9840 82.1961 -245660.0805 14024.7493 71.3259 0.0000 8048.7850 -202646.9559 46.2565 -210695.7408 -202608.3639 46.1250 -58.0021 -27.2342 805698.2413 -4.3976 -4.4357 PRESSURE: 1480 -160.253 -95.7652 -137.965 -91.7944 0.668163 76.0582 -130.784 68.3968 -117.264 GPRESSURE: 1480 -100.878 -109.481 -143.291 -103.048 23.2478 80.2183 -160.557 77.9977 -95.949 PRESSAVG: 1480 -8.80315 -36.5392 -39.358 -33.1966 3.72192 67.9397 -50.2239 72.121 -1.5211 GPRESSAVG: 1480 -10.0925 -40.0021 -41.4016 -31.119 3.38085 70.3349 -50.9767 71.3452 -0.0236547 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 1480 CPU: 10.017, 0.00560225/step Wall: 10.017, 0.00560226/step, 0.000497978 hours remaining, 236.402344 MB of memory in use. ENERGY: 1480 1016.3693 6646.9663 13101.0070 75.1764 -245643.7138 14002.8027 71.0109 0.0000 8111.1214 -202619.2598 46.6147 -210730.3812 -202579.1850 46.4188 -92.2828 -57.8597 804948.2512 -2.2008 -2.2451 PRESSURE: 1520 -51.4192 50.8862 -96.8979 52.0625 -65.6384 48.0076 -103.578 32.0584 -75.2033 GPRESSURE: 1520 -43.3623 70.3336 -90.708 27.7248 -10.0777 42.4097 -70.1318 49.7411 -45.1716 PRESSAVG: 1520 -54.056 4.97281 -78.2457 5.18114 29.8601 61.0517 -77.9923 51.9103 2.19023 GPRESSAVG: 1520 -52.6447 4.9726 -77.4798 3.33345 30.4291 61.3107 -77.2681 49.9999 0.116673 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 1520 CPU: 10.243, 0.00564951/step Wall: 10.243, 0.00564951/step, 0.000439406 hours remaining, 236.402344 MB of memory in use. ENERGY: 1520 1005.3865 6682.2110 13153.5621 71.7448 -245708.4191 13967.3395 73.3037 0.0000 8190.0419 -202564.8296 47.0683 -210754.8715 -202525.5574 46.9374 -64.0870 -32.8705 804665.5428 -7.3352 -7.3663 PRESSURE: 1560 -16.795 -26.395 11.7957 -19.118 42.6702 54.2496 -17.7429 22.1848 58.5721 GPRESSURE: 1560 39.7344 -11.4707 2.43141 -26.2557 52.7027 69.2768 -40.083 18.1196 91.4707 PRESSAVG: 1560 -42.389 -30.4187 -86.8508 -20.8635 31.2167 58.3958 -102.463 31.6501 -0.519624 GPRESSAVG: 1560 -44.3215 -30.0781 -84.3392 -20.7833 30.9484 58.054 -104.89 36.3008 2.13174 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 1560 CPU: 10.4701, 0.00567823/step Wall: 10.4701, 0.00567824/step, 0.000378549 hours remaining, 236.402344 MB of memory in use. ENERGY: 1560 1030.5318 6753.0925 13137.5236 80.1141 -245904.6341 14070.1043 76.2359 0.0000 8229.9331 -202527.0988 47.2975 -210757.0318 -202484.6791 47.1283 28.1491 61.3026 803320.7892 -3.8973 -3.7471 PRESSURE: 1600 71.9187 -77.2411 -67.4074 -76.2315 -3.78118 146.104 -114.335 94.4666 -268.77 GPRESSURE: 1600 103.602 -56.4148 -72.3996 -86.9536 29.9401 146.13 -104.647 62.1309 -242.362 PRESSAVG: 1600 -7.37905 -52.1263 -33.9493 -48.8401 35.6026 90.1481 -71.5935 49.1263 -5.9049 GPRESSAVG: 1600 -5.24924 -53.1882 -37.3003 -45.7534 33.5156 88.5069 -66.5929 46.5414 -5.80394 TIMING: 1600 CPU: 10.6952, 0.00562576/step Wall: 10.6952, 0.00562576/step, 0.000312542 hours remaining, 236.402344 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: 1600 1036.7721 6783.4987 13117.6229 75.3127 -245823.6255 13991.2653 80.1378 0.0000 8232.1595 -202506.8565 47.3103 -210739.0160 -202464.7230 47.3019 -66.8776 -36.2732 802947.0782 7.4395 7.4875 PRESSURE: 1640 -129.433 -54.2484 -18.2102 -59.4069 163.974 35.6358 -70.6574 -58.4223 -11.7179 GPRESSURE: 1640 -94.0369 -48.9781 13.0113 -75.8402 202.344 42.4866 -59.7116 -26.2013 16.4978 PRESSAVG: 1640 -18.3152 -21.2439 24.4287 -24.4527 -5.89216 93.3519 -25.2756 20.7039 0.489017 GPRESSAVG: 1640 -21.3549 -19.4549 27.5683 -29.2335 -1.96477 94.7767 -28.7404 22.1863 0.0766647 TIMING: 1640 CPU: 10.9222, 0.00567592/step Wall: 10.9222, 0.00567592/step, 0.000252263 hours remaining, 236.402344 MB of memory in use. ENERGY: 1640 1014.9884 6774.2305 13128.1955 79.8941 -245831.1408 13929.5696 79.1835 0.0000 8337.4700 -202487.6093 47.9156 -210825.0793 -202445.3933 47.6865 7.6074 41.6016 802220.6596 -7.9061 -7.7477 PRESSURE: 1680 40.4054 -47.8949 25.7658 -58.0259 -81.842 148.553 -33.7292 63.8682 75.757 GPRESSURE: 1680 83.4882 -72.6163 30.8478 -56.686 -50.2327 155.814 -23.8165 78.2169 98.8308 PRESSAVG: 1680 -52.4215 -50.4455 -7.53007 -57.3074 47.6234 111.721 -59.6498 16.8614 -17.5823 GPRESSAVG: 1680 -47.2105 -51.8769 -5.90105 -56.9722 44.698 111.301 -59.4736 16.2356 -19.5988 TIMING: 1680 CPU: 11.1516, 0.00573417/step Wall: 11.1516, 0.00573417/step, 0.000191139 hours remaining, 236.402344 MB of memory in use. ENERGY: 1680 1041.2588 6780.5875 13143.6420 75.1197 -245942.4511 14003.0471 75.9426 0.0000 8346.1272 -202476.7261 47.9653 -210822.8533 -202433.1268 47.9050 11.4401 44.0288 801671.3968 -7.4601 -7.3704 PRESSURE: 1720 -19.9012 -54.1433 36.291 -73.2101 44.4403 50.3611 -20.9662 -4.00602 55.2958 GPRESSURE: 1720 5.14072 -36.3387 22.2902 -76.4706 88.6489 39.2783 4.92115 69.3232 89.0675 PRESSAVG: 1720 6.87221 -12.2619 -7.69392 -26.5207 2.50193 97.8775 -69.1598 31.3886 14.3629 GPRESSAVG: 1720 3.359 -13.7789 -10.5136 -23.6327 5.70149 98.7958 -65.9489 30.8315 14.2344 TIMING: 1720 CPU: 11.3768, 0.00563011/step Wall: 11.3768, 0.00563011/step, 0.000125114 hours remaining, 236.402344 MB of memory in use. ENERGY: 1720 1048.3828 6835.2418 13130.5845 76.4415 -245968.0435 13937.0505 70.9244 0.0000 8434.6801 -202434.7380 48.4742 -210869.4180 -202390.6266 48.2009 26.6116 60.9524 800759.3473 7.9123 7.7650 PRESSURE: 1760 -29.5597 -26.0598 -3.48499 -46.6683 146.293 106.576 -41.2988 95.6374 99.0311 GPRESSURE: 1760 -0.560446 -11.8404 -2.5403 -65.0477 175.635 132.688 -63.4905 72.6656 133.606 PRESSAVG: 1760 -8.96365 -63.7744 -21.5921 -87.2401 43.2518 80.3047 -64.1912 45.7217 -8.15672 GPRESSAVG: 1760 -7.69781 -59.4615 -20.3959 -90.3325 41.1111 80.3025 -69.6314 44.7447 -7.60513 TIMING: 1760 CPU: 11.6049, 0.00570272/step Wall: 11.6049, 0.00570273/step, 6.33636e-05 hours remaining, 236.402344 MB of memory in use. ENERGY: 1760 1040.7088 6873.1599 13143.8500 73.7428 -246065.0277 14042.0191 71.8439 0.0000 8401.9118 -202417.7914 48.2859 -210819.7032 -202373.7747 48.4748 71.9214 102.8937 800063.1722 8.7105 8.6027 PRESSURE: 1800 -108.927 43.0755 -43.02 25.599 -153.055 19.3412 -83.6775 38.1641 -232.181 GPRESSURE: 1800 -73.1225 0.997341 -49.8878 0.0624291 -112.41 -13.8788 -55.6996 48.8058 -209.679 PRESSAVG: 1800 -29.7917 -13.3968 -22.5451 -28.1503 13.0175 69.7456 -62.3115 76.7308 3.20123 GPRESSAVG: 1800 -31.5818 -17.3558 -21.3131 -28.478 13.6493 72.5393 -59.2424 78.3826 3.76983 TIMING: 1800 CPU: 11.8287, 0.00559661/step Wall: 11.8287, 0.00559661/step, 0 hours remaining, 236.402344 MB of memory in use. ENERGY: 1800 1061.5137 6858.2374 13142.8794 75.7819 -246072.9017 13992.8532 75.2594 0.0000 8465.0093 -202401.3673 48.6485 -210866.3766 -202356.7219 48.5591 -164.7208 -131.7369 799987.9899 -4.5243 -4.7209 TCL: Setting parameter langevintemp to 62 TCL: Setting parameter langevinpistontemp to 62 TCL: Running for 600 steps PRESSURE: 1800 -111.082 42.8113 -42.8332 25.3349 -153.737 20.2142 -83.4907 39.0373 -230.302 GPRESSURE: 1800 -73.2901 0.998947 -49.8494 0.0641496 -112.382 -13.8071 -55.6612 48.8776 -209.541 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 1800 1061.5137 6858.2374 13142.8794 75.7819 -246072.9017 13992.8532 75.2594 0.0000 8464.7426 -202401.6340 48.6470 -210866.3766 -202357.2348 48.6470 -165.0405 -131.7376 799987.9899 -165.0405 -131.7376 PRESSURE: 1840 -125.653 -25.9895 82.4628 -10.4778 15.6609 14.8317 22.2139 33.2072 -123.172 GPRESSURE: 1840 -79.8604 -32.2247 86.6774 8.4573 45.7967 31.8751 -13.3789 56.8518 -104.79 PRESSAVG: 1840 13.0262 17.8983 -36.3427 13.3578 31.3185 18.9988 -89.4929 37.1989 3.6777 GPRESSAVG: 1840 15.2222 18.421 -40.3453 15.5738 29.0379 16.3537 -88.6374 37.7763 3.73653 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 1840 CPU: 12.0692, 0.00570559/step Wall: 12.0692, 0.00570559/step, 0.000887537 hours remaining, 236.441406 MB of memory in use. ENERGY: 1840 1072.7603 6835.6513 13139.5353 81.8527 -246115.9195 13993.5265 74.2273 0.0000 8535.0901 -202383.2760 49.0513 -210918.3661 -202337.8156 48.8178 -77.7212 -46.2847 799679.0433 16.0075 15.9989 PRESSURE: 1880 60.4006 -158.727 -88.2792 -86.7368 -13.4143 46.6794 -136.666 69.1098 19.5265 GPRESSURE: 1880 122.731 -147.587 -61.3968 -92.387 10.3409 44.4884 -158.405 87.2807 36.6185 PRESSAVG: 1880 -1.35195 -56.3471 -30.7901 -13.3789 -40.6237 90.3435 -86.7702 109.59 -0.969393 GPRESSAVG: 1880 -3.21157 -55.4962 -29.4946 -12.2152 -39.567 90.5861 -86.2429 104.672 0.31225 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 1880 CPU: 12.2961, 0.00567291/step Wall: 12.2961, 0.0056729/step, 0.000819419 hours remaining, 236.441406 MB of memory in use. ENERGY: 1880 1047.2719 6871.4145 13145.0861 77.4858 -246150.3781 14047.6862 79.2144 0.0000 8540.3184 -202341.9007 49.0813 -210882.2191 -202294.9807 49.0748 22.1709 56.5636 799246.0809 -14.3150 -14.1554 PRESSURE: 1920 21.8109 -31.5612 0.980072 75.6729 -2.92446 142.012 -32.5334 153.553 76.1407 GPRESSURE: 1920 36.9531 -42.2246 -37.0854 87.1751 43.7916 141.036 -42.9988 158.515 108.628 PRESSAVG: 1920 -6.2725 -119.268 -29.0424 -26.4881 39.8501 27.3859 -70.2009 45.3863 -6.9638 GPRESSAVG: 1920 -5.75618 -118.326 -29.3768 -31.1191 40.159 28.6523 -72.7027 47.9287 -7.10752 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 1920 CPU: 12.5201, 0.00560071/step Wall: 12.5201, 0.00560071/step, 0.000746761 hours remaining, 236.441406 MB of memory in use. ENERGY: 1920 1048.9023 6927.0178 13160.9591 78.3171 -246070.7043 13906.0862 82.5871 0.0000 8562.2018 -202304.6329 49.2071 -210866.8347 -202258.4263 49.2311 31.6757 63.1242 798826.4993 8.8713 9.0984 PRESSURE: 1960 -157.902 -105.818 -88.366 -17.3403 -108.071 94.4997 -93.9683 83.6898 -308.751 GPRESSURE: 1960 -86.7026 -112.443 -90.8299 -9.53006 -106.837 93.0107 -60.4433 94.355 -280.603 PRESSAVG: 1960 3.60825 -71.2434 -2.53106 29.8812 -28.0918 68.1878 -19.1773 68.4054 4.56702 GPRESSAVG: 1960 3.20707 -69.7002 -1.84895 29.6371 -27.9712 66.9273 -16.9221 69.476 5.44555 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 1960 CPU: 12.7456, 0.00563626/step Wall: 12.7456, 0.00563626/step, 0.000688876 hours remaining, 236.441406 MB of memory in use. ENERGY: 1960 1068.7916 6910.9706 13127.6143 71.8097 -245947.7773 13791.0098 83.3667 0.0000 8607.3559 -202286.8587 49.4666 -210894.2146 -202236.3341 49.3668 -191.5743 -158.0476 798860.2714 -6.6389 -6.4395 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 2000 WRITING COORDINATES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART COORDINATES The last position output (seq=2000) takes 0.071 seconds, 236.441 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=2000) takes 0.005 seconds, 236.441 MB of memory in use PRESSURE: 2000 -21.7423 -87.5198 -104.054 -59.0146 -52.5277 2.43499 -97.2257 0.680524 2.97983 GPRESSURE: 2000 10.5891 -64.1461 -107.762 -35.0114 -2.92531 -11.5571 -95.7599 11.3726 20.8365 PRESSAVG: 2000 -14.1488 -91.5188 -45.1492 -30.3923 22.4212 42.5492 -47.7325 36.6396 3.93008 GPRESSAVG: 2000 -12.95 -95.5673 -44.6202 -26.1227 20.5078 40.8084 -48.9991 34.613 3.96775 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 2000 CPU: 13.0502, 0.00761481/step Wall: 13.0502, 0.00761481/step, 0.00084609 hours remaining, 236.445312 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: 2000 1068.3610 6932.1000 13131.7237 82.5271 -246180.6704 13991.2632 81.1816 0.0000 8639.2573 -202254.2565 49.6499 -210893.5138 -202205.5093 49.6953 -23.7634 9.5001 798487.8937 4.0675 3.8419 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2000 PRESSURE: 2040 -10.377 -21.9682 -116.789 -55.6553 20.7582 35.9147 -104.407 28.8355 207.233 GPRESSURE: 2040 43.8996 -46.8922 -105.683 -70.5559 60.5148 29.3679 -74.2625 88.5703 216.24 PRESSAVG: 2040 -26.5954 -55.13 -76.8054 -62.146 17.0724 53.6416 -64.1134 48.5954 3.32103 GPRESSAVG: 2040 -28.3507 -50.8234 -78.3378 -67.393 22.7129 55.984 -63.0326 54.9794 -0.0947402 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 2040 CPU: 13.2766, 0.00565978/step Wall: 13.2766, 0.00565978/step, 0.000565978 hours remaining, 236.445312 MB of memory in use. ENERGY: 2040 1076.3071 6951.3138 13118.0058 80.4006 -246226.7547 13975.4527 76.9550 0.0000 8727.6269 -202220.6929 50.1578 -210948.3198 -202173.3988 49.8735 72.5380 106.8849 797791.7860 -2.0673 -1.9108 PRESSURE: 2080 -89.1915 -22.7789 -50.4039 -74.2139 -54.2066 47.0218 -56.6853 47.2618 -52.564 GPRESSURE: 2080 -70.7399 -35.8507 -42.9282 -34.7433 -23.3495 26.1399 -48.7814 51.849 -7.00027 PRESSAVG: 2080 -12.2796 1.78792 -84.4444 -41.2007 18.8305 23.1067 -80.9464 23.3342 -11.115 GPRESSAVG: 2080 -8.43005 -1.65348 -82.4933 -36.6146 14.2984 23.5728 -80.2399 17.5485 -10.776 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 2080 CPU: 13.5034, 0.00567091/step Wall: 13.5034, 0.00567091/step, 0.000504081 hours remaining, 236.445312 MB of memory in use. ENERGY: 2080 1077.4872 6999.2905 13114.4233 77.4138 -246240.9570 13969.3463 79.8671 0.0000 8736.3936 -202186.7352 50.2082 -210923.1289 -202138.9323 50.3588 -65.3207 -33.6966 797617.5069 -1.5214 -1.6359 PRESSURE: 2120 -124.404 33.8395 41.4259 -15.6694 -220.474 54.4221 -5.69452 64.9154 -436.337 GPRESSURE: 2120 -61.7914 17.6901 14.2801 25.9634 -214.248 56.9809 10.0004 52.1941 -403.633 PRESSAVG: 2120 -21.3786 8.315 -46.0909 -44.7272 16.3501 34.2277 -73.0402 38.1887 5.45398 GPRESSAVG: 2120 -26.8687 10.0415 -47.8765 -45.2887 19.1599 34.234 -74.5101 40.7838 8.34477 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 2120 CPU: 13.7314, 0.00569968/step Wall: 13.7314, 0.00569968/step, 0.000443308 hours remaining, 236.445312 MB of memory in use. ENERGY: 2120 1092.2889 6994.1490 13153.2068 81.4751 -246103.6422 13746.7619 81.9153 0.0000 8821.6853 -202132.1599 50.6983 -210953.8452 -202081.5472 50.4618 -260.4052 -226.5575 797603.2902 0.1418 0.2120 PRESSURE: 2160 -102.177 43.5329 -74.8649 -13.2205 8.18282 -14.5587 -129.925 -2.20664 49.7942 GPRESSURE: 2160 -72.754 31.5685 -56.2013 -38.902 60.8043 -29.812 -148.259 21.1518 70.7602 PRESSAVG: 2160 -6.90729 -10.6983 -37.3645 -67.1446 22.8758 9.74354 -91.0848 20.361 18.5668 GPRESSAVG: 2160 -2.99973 -14.3412 -36.2174 -67.9047 21.1277 8.75867 -92.0656 18.3268 16.8469 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 2160 CPU: 13.9569, 0.00563767/step Wall: 13.9569, 0.00563767/step, 0.000375845 hours remaining, 236.445312 MB of memory in use. ENERGY: 2160 1070.7229 7089.6617 13131.2343 83.2945 -246421.9822 14059.5033 78.1144 0.0000 8794.3915 -202115.0596 50.5415 -210909.4511 -202065.3325 50.7391 -14.7334 19.6035 796237.6847 11.5118 11.6583 PRESSURE: 2200 113.488 -38.8787 -82.8686 -60.2393 241.265 80.4411 -135.717 71.735 7.31299 GPRESSURE: 2200 151.649 -34.2561 -76.7663 -33.925 262.722 116.553 -167.954 108.013 42.9705 PRESSAVG: 2200 -45.2098 -31.0166 -63.5336 -69.6444 32.291 29.989 -120.122 30.1829 10.623 GPRESSAVG: 2200 -47.1356 -25.3284 -63.9267 -71.3962 32.1807 28.8222 -117.441 34.3392 11.9789 TIMING: 2200 CPU: 14.1838, 0.00567152/step Wall: 14.1838, 0.00567152/step, 0.000315085 hours remaining, 236.445312 MB of memory in use. ENERGY: 2200 1074.5851 7046.5468 13156.5435 83.3332 -246432.5386 14030.9818 75.4501 0.0000 8857.7467 -202107.3514 50.9056 -210965.0981 -202057.0479 50.8606 120.6883 152.4471 795860.5390 -0.7653 -0.9920 PRESSURE: 2240 -64.2975 -45.1251 -20.237 -38.4263 35.61 160.537 -56.8103 153.035 -25.9761 GPRESSURE: 2240 -18.5794 -24.1218 -3.90039 -45.9771 35.8614 157.813 -63.3341 122.459 24.3503 PRESSAVG: 2240 -16.9571 -89.116 -58.9418 -96.534 42.4686 67.5117 -100.453 58.1459 -1.88929 GPRESSAVG: 2240 -15.8721 -88.7541 -58.9763 -97.4591 42.7016 66.49 -102.833 55.5301 -3.21764 TIMING: 2240 CPU: 14.4083, 0.00561376/step Wall: 14.4083, 0.00561376/step, 0.0002495 hours remaining, 236.445312 MB of memory in use. ENERGY: 2240 1071.8091 7107.0465 13142.2763 77.6636 -246416.5652 13935.9612 76.6928 0.0000 8919.9811 -202085.1345 51.2633 -211005.1155 -202035.4312 51.0542 -18.2212 13.8774 795729.9873 7.8741 7.8706 PRESSURE: 2280 -39.6978 -35.7419 -15.391 -3.22891 12.7314 34.1945 -36.5813 60.4331 -139.973 GPRESSURE: 2280 -21.2876 -27.4148 -7.3403 5.64347 53.8995 39.3195 -61.1912 53.7951 -104.766 PRESSAVG: 2280 -51.6788 -71.9822 -14.9358 -51.3266 34.6398 78.1543 -44.7152 91.7994 11.9561 GPRESSAVG: 2280 -50.5524 -73.4073 -13.4423 -48.0207 34.007 81.6341 -44.301 90.1386 11.6553 TIMING: 2280 CPU: 14.6316, 0.00558205/step Wall: 14.6316, 0.00558205/step, 0.000186068 hours remaining, 236.445312 MB of memory in use. ENERGY: 2280 1075.1071 7102.7611 13143.5626 79.9485 -246434.3701 13946.4111 78.8194 0.0000 8949.9587 -202057.8016 51.4355 -211007.7603 -202006.2169 51.3299 -55.6463 -24.0515 795139.6745 -1.6943 -1.6300 PRESSURE: 2320 -29.7441 -34.8813 -51.8355 -9.26319 66.3905 25.8671 -57.3435 48.1814 25.1179 GPRESSURE: 2320 13.2159 -61.8091 -48.5535 -19.0508 104.101 -23.455 -60.3803 107.027 57.9074 PRESSAVG: 2320 -19.8757 -55.9937 -63.4226 -25.4899 56.5206 58.7793 -75.8663 89.8152 -12.2068 GPRESSAVG: 2320 -21.6161 -61.3667 -64.4334 -25.3366 56.9206 54.5528 -73.7247 90.9474 -9.88324 TIMING: 2320 CPU: 14.8554, 0.0055951/step Wall: 14.8554, 0.0055951/step, 0.000124336 hours remaining, 236.445312 MB of memory in use. ENERGY: 2320 1099.2587 7105.7378 13150.1368 84.5777 -246336.5146 13863.6968 77.2521 0.0000 8946.1566 -202009.6981 51.4137 -210955.8547 -201956.2528 51.4654 20.5881 58.4081 795269.4127 8.1460 8.4738 PRESSURE: 2360 11.8117 -90.8403 -79.8342 -71.9579 -55.3506 -102.497 -83.0376 -91.7813 -110.024 GPRESSURE: 2360 36.0197 -30.5929 -77.1357 -52.691 -13.0066 -42.1535 -69.4749 -48.1034 -82.309 PRESSAVG: 2360 -52.1029 -67.1803 -60.5921 -45.3454 33.1187 59.0787 -62.7253 72.5156 9.18314 GPRESSAVG: 2360 -49.1859 -62.8936 -60.244 -48.4194 31.6696 63.818 -61.8115 72.7228 6.89666 TIMING: 2360 CPU: 15.0828, 0.00568544/step Wall: 15.0828, 0.00568544/step, 6.31716e-05 hours remaining, 236.445312 MB of memory in use. ENERGY: 2360 1103.6298 7075.7546 13163.7098 80.0612 -246219.5722 13706.4776 77.3433 0.0000 9035.8475 -201976.7482 51.9291 -211012.5958 -201924.3357 51.6807 -51.1878 -19.7653 795151.2173 -3.2670 -3.5399 PRESSURE: 2400 -196.695 -47.0836 -143.836 -44.0743 -55.333 172.81 -150.391 145.1 -35.0673 GPRESSURE: 2400 -125.813 -86.7812 -142.274 -53.642 -43.9284 157.774 -149.054 96.599 -12.8698 PRESSAVG: 2400 -25.2648 -61.5193 -35.6084 -51.2011 28.1955 63.3154 -43.955 55.3844 12.1859 GPRESSAVG: 2400 -26.9552 -62.0912 -34.8649 -48.0135 29.2236 63.2399 -47.4869 57.6856 12.3006 TIMING: 2400 CPU: 15.31, 0.00568046/step Wall: 15.31, 0.00568047/step, 0 hours remaining, 236.445312 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: 2400 1111.0395 7145.5547 13161.6995 83.7114 -246499.2111 13898.7565 80.8518 0.0000 9090.5567 -201927.0409 52.2436 -211017.5976 -201876.1801 51.9457 -95.6984 -60.8704 794722.0232 5.0389 4.8563 TCL: Setting parameter langevintemp to 63 TCL: Setting parameter langevinpistontemp to 63 TCL: Running for 600 steps PRESSURE: 2400 -197.695 -47.1939 -143.107 -44.1847 -54.74 172.27 -149.662 144.56 -34.7134 GPRESSURE: 2400 -125.713 -86.9436 -142.21 -53.8045 -44.139 157.764 -148.991 96.5888 -13.1883 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2400 1111.0395 7145.5547 13161.6995 83.7114 -246499.2112 13898.7565 80.8518 0.0000 9090.2851 -201927.3126 52.2420 -211017.5977 -201874.4200 52.2420 -95.7161 -61.0134 794722.0232 -95.7161 -61.0134 PRESSURE: 2440 68.9711 -91.4855 -31.981 -98.7285 82.8512 28.0002 -77.3805 -20.2511 68.7962 GPRESSURE: 2440 76.7047 -56.7574 -29.3001 -75.9941 144.187 17.0207 -141.585 -16.8699 88.0744 PRESSAVG: 2440 -48.9428 -32.5936 -90.6914 -33.7437 52.8623 96.6936 -117.918 54.8505 -6.58377 GPRESSAVG: 2440 -49.0067 -33.9734 -88.483 -37.2456 53.3365 96.0521 -117.873 50.6933 -6.85517 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 2440 CPU: 15.5492, 0.00566709/step Wall: 15.5492, 0.00566708/step, 0.000881546 hours remaining, 236.445312 MB of memory in use. ENERGY: 2440 1118.8492 7146.3963 13150.3803 81.9367 -246350.1661 13781.9551 76.4113 0.0000 9100.8796 -201893.3575 52.3029 -210994.2371 -201840.5731 52.2269 73.5395 102.9887 794378.4127 -0.8881 -0.8418 PRESSURE: 2480 -241.192 -82.4916 -39.7919 -85.8594 -16.8933 156.547 -78.668 100.953 46.515 GPRESSURE: 2480 -189.096 -120.268 -58.3465 -84.4112 -2.00772 108.343 -64.0284 99.6862 88.4871 PRESSAVG: 2480 -37.5053 -37.4358 -15.8278 -44.8696 53.6828 82.6388 -58.2244 27.6454 -4.9735 GPRESSAVG: 2480 -37.3227 -39.471 -20.4277 -42.8508 51.708 80.7663 -58.7479 27.3889 -3.20309 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 2480 CPU: 15.7769, 0.00569411/step Wall: 15.7769, 0.00569412/step, 0.000822484 hours remaining, 236.445312 MB of memory in use. ENERGY: 2480 1111.9718 7149.3058 13144.2779 83.2903 -246387.5782 13763.0746 72.4084 0.0000 9194.6819 -201868.5676 52.8420 -211063.2495 -201814.1629 52.3976 -70.5236 -34.2054 793966.4764 3.7347 3.7274 PRESSURE: 2520 -103.914 -8.90358 -1.66419 -11.662 -13.8531 -31.82 -62.0688 -78.0239 -147.315 GPRESSURE: 2520 -75.3749 20.5654 -14.1867 18.7652 43.401 -15.6189 -53.8352 -38.4866 -130.054 PRESSAVG: 2520 -67.5923 -41.1933 -29.8837 -41.7492 61.4612 115.153 -79.4939 68.0862 0.548467 GPRESSAVG: 2520 -69.4517 -35.1931 -29.9189 -42.9878 65.2053 116.935 -76.5355 69.4738 -0.511234 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 2520 CPU: 16.0008, 0.00559592/step Wall: 16.0008, 0.00559592/step, 0.000746122 hours remaining, 236.445312 MB of memory in use. ENERGY: 2520 1090.0398 7147.1302 13164.8080 77.4021 -246303.4082 13761.7446 75.2541 0.0000 9159.7617 -201827.2678 52.6413 -210987.0295 -201772.3788 52.5833 -88.3606 -54.0093 793956.0903 -1.8609 -1.5859 PRESSURE: 2560 -84.6835 45.4159 -25.0027 39.3562 55.7301 194.053 -80.1479 169.597 159.886 GPRESSURE: 2560 -47.9828 -12.5045 -31.687 -9.21071 88.193 220.877 -118.215 141.117 186.944 PRESSAVG: 2560 -42.6178 -11.5158 -27.441 -19.1257 57.8818 87.7578 -85.6913 48.822 4.58854 GPRESSAVG: 2560 -40.3817 -18.9617 -25.5288 -14.579 53.9733 84.3533 -86.6289 52.8525 5.07346 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 2560 CPU: 16.2245, 0.0055934/step Wall: 16.2245, 0.0055934/step, 0.000683638 hours remaining, 236.445312 MB of memory in use. ENERGY: 2560 1102.1232 7173.1487 13167.6650 76.7711 -246388.4450 13771.1545 77.7871 0.0000 9199.8772 -201819.9183 52.8718 -211019.7954 -201762.8718 52.6753 43.6441 75.7181 793724.0568 6.6175 6.2217 PRESSURE: 2600 22.0249 -87.3957 -12.3525 -78.878 -18.1686 -89.6002 -48.001 -83.6827 299.707 GPRESSURE: 2600 27.6801 -81.6259 -23.6878 -5.95488 47.815 -56.4615 -90.7527 -53.6697 322.306 PRESSAVG: 2600 -47.2163 -40.1787 -26.146 -39.7055 51.4263 50.9874 -73.7535 48.771 -17.07 GPRESSAVG: 2600 -48.5687 -37.0328 -25.3402 -44.5083 52.7906 54.1376 -75.4363 45.843 -16.402 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 2600 CPU: 16.45, 0.00563735/step Wall: 16.45, 0.00563735/step, 0.000626373 hours remaining, 236.445312 MB of memory in use. ENERGY: 2600 1095.1781 7229.6358 13146.4070 79.5892 -246457.3128 13819.7951 82.4155 0.0000 9229.2847 -201775.0075 53.0408 -211004.2922 -201720.2770 52.8890 101.1878 132.6003 793377.7830 -4.2866 -4.0600 PRESSURE: 2640 -162.92 -2.90351 -16.6797 20.28 -35.4941 34.4415 -43.0431 73.3902 -12.3524 GPRESSURE: 2640 -113.985 -37.7463 -36.4478 17.5007 -8.1784 46.8964 -39.1282 8.0204 6.55251 PRESSAVG: 2640 -59.0833 -65.5578 -51.4626 -50.6613 40.7406 -7.53199 -77.9401 12.0091 8.92816 GPRESSAVG: 2640 -59.4137 -63.8009 -52.0462 -46.5566 40.3534 -7.75242 -79.4292 11.2945 9.05957 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 2640 CPU: 16.6767, 0.00566751/step Wall: 16.6767, 0.00566751/step, 0.000566751 hours remaining, 236.445312 MB of memory in use. ENERGY: 2640 1092.9700 7211.5529 13149.1288 81.4975 -246408.4769 13730.3126 82.6921 0.0000 9307.9610 -201752.3620 53.4930 -211060.3230 -201694.6074 53.1613 -70.2556 -38.5369 793326.6059 -3.1382 -3.3336 PRESSURE: 2680 -34.1534 -107.274 -1.83106 -73.5133 -28.4582 -10.754 -44.3415 43.0382 -67.4769 GPRESSURE: 2680 -3.70476 -81.6731 -19.0269 -68.6315 45.3618 -6.54963 -17.363 57.9156 -69.8086 PRESSAVG: 2680 -55.1011 -69.5625 -35.4061 -38.8776 76.0036 11.5136 -72.4481 59.9508 12.9422 GPRESSAVG: 2680 -53.6806 -69.8984 -36.2819 -42.9489 77.2947 10.5612 -66.9545 57.573 10.5178 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 2680 CPU: 16.9018, 0.00562665/step Wall: 16.9018, 0.00562665/step, 0.000500147 hours remaining, 236.445312 MB of memory in use. ENERGY: 2680 1111.2684 7197.9127 13163.0381 80.3773 -246368.3170 13706.9680 80.7950 0.0000 9304.8622 -201723.0954 53.4752 -211027.9575 -201666.9224 53.3984 -43.3628 -9.3839 792814.4777 11.2816 11.3773 PRESSURE: 2720 52.3924 -54.5246 -35.4634 -14.6594 146.446 70.7944 -80.1602 112.469 66.2323 GPRESSURE: 2720 59.5632 -50.3827 -26.4218 -56.5577 178.507 76.023 -69.5063 123.907 121.442 PRESSAVG: 2720 -38.9621 -79.0577 -11.448 -42.29 24.4626 54.4155 -53.1811 103.058 -8.59135 GPRESSAVG: 2720 -40.0023 -77.9273 -14.4326 -41.4316 23.2099 52.9743 -52.4556 104.267 -7.12111 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 2720 CPU: 17.1295, 0.00569295/step Wall: 17.1295, 0.00569295/step, 0.000442785 hours remaining, 236.445312 MB of memory in use. ENERGY: 2720 1105.5679 7257.1729 13164.2226 78.8225 -246552.6821 13844.4561 76.5261 0.0000 9346.7806 -201679.1333 53.7161 -211025.9139 -201622.5501 53.5849 88.3568 119.8371 792551.7576 -7.6969 -7.9712 PRESSURE: 2760 -7.87988 -93.949 -79.8398 -26.9545 -119.063 45.4029 -125.888 64.6161 -99.3497 GPRESSURE: 2760 27.9605 -101.889 -113.015 -14.9027 -76.6893 23.4517 -153.005 102.294 -79.8983 PRESSAVG: 2760 -48.7827 -48.5557 -75.7322 4.16937 48.6987 46.0138 -120.411 80.5451 5.41477 GPRESSAVG: 2760 -48.109 -53.2757 -72.7716 3.22191 47.8428 44.9645 -123.4 83.5517 6.14257 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 2760 CPU: 17.357, 0.00568925/step Wall: 17.357, 0.00568925/step, 0.000379283 hours remaining, 236.445312 MB of memory in use. ENERGY: 2760 1111.5759 7239.2442 13173.4830 81.4564 -246386.9644 13679.2168 76.8951 0.0000 9375.9877 -201649.1053 53.8839 -211025.0930 -201592.0325 53.8345 -75.4309 -42.8757 793031.6331 1.7769 1.9588 PRESSURE: 2800 42.9377 -112.606 -61.5457 -45.8579 -41.7986 58.3107 -116.763 33.2527 9.95334 GPRESSURE: 2800 90.5115 -118.46 -53.5097 -37.3007 -17.0792 68.9239 -95.5198 72.5015 34.0243 PRESSAVG: 2800 -9.56908 -55.4884 -27.4541 14.091 6.07717 98.0498 -80.926 92.4734 -13.155 GPRESSAVG: 2800 -9.95285 -51.5944 -30.582 16.8563 7.80281 101.734 -79.4422 94.4508 -14.3103 TIMING: 2800 CPU: 17.5858, 0.00571865/step Wall: 17.5858, 0.00571865/step, 0.000317703 hours remaining, 236.445312 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: 2800 1106.4341 7275.0508 13161.9509 80.6737 -246614.3689 13830.1477 78.2178 0.0000 9474.6266 -201607.2673 54.4508 -211081.8939 -201548.4421 53.9703 3.6975 35.8189 792720.1001 -5.5490 -5.4868 PRESSURE: 2840 -139.71 -145.552 2.36845 -103.522 -155.255 170.918 -44.521 135.336 45.2298 GPRESSURE: 2840 -91.8118 -135.435 0.539164 -115.309 -93.0577 155.683 23.6478 79.5428 42.0241 PRESSAVG: 2840 38.0602 -89.4513 -35.3757 -37.1573 -11.0519 77.3729 -82.4168 43.273 -6.4833 GPRESSAVG: 2840 37.9353 -89.3607 -33.6611 -38.7816 -10.9975 74.7424 -85.5192 43.4058 -5.65644 TIMING: 2840 CPU: 17.8138, 0.00570109/step Wall: 17.8138, 0.00570109/step, 0.000253382 hours remaining, 236.445312 MB of memory in use. ENERGY: 2840 1142.8320 7288.7511 13167.6892 82.1932 -246495.3870 13753.3471 74.7397 0.0000 9397.8707 -201587.9641 54.0097 -210985.8349 -201532.2846 54.1371 -83.2449 -47.6151 792397.4022 6.8417 7.0938 PRESSURE: 2880 -159.763 36.5836 -140.524 48.1715 -96.5503 0.909304 -159.939 -14.9311 5.61586 GPRESSURE: 2880 -139.126 20.9452 -121.693 42.3508 -47.1522 13.2299 -168.114 -22.4042 32.2906 PRESSAVG: 2880 -27.2907 -71.7092 -59.0333 -41.8206 15.1504 75.7014 -92.0991 52.2553 9.53886 GPRESSAVG: 2880 -28.1795 -72.3013 -56.7011 -40.1132 15.1559 76.9796 -89.6497 50.9442 9.62178 TIMING: 2880 CPU: 18.0404, 0.00566497/step Wall: 18.0404, 0.00566497/step, 0.000188832 hours remaining, 236.445312 MB of memory in use. ENERGY: 2880 1143.1206 7258.2826 13166.5004 87.2695 -246491.3790 13733.5780 75.3682 0.0000 9449.9857 -201577.2740 54.3092 -211027.2597 -201518.5929 54.3209 -83.5659 -51.3293 792273.8682 -0.8672 -1.1339 PRESSURE: 2920 42.3515 23.1368 -69.7257 -2.85398 58.2499 61.4553 -104.537 70.4853 -246.216 GPRESSURE: 2920 78.2019 27.2762 -56.6185 -52.8459 95.2726 61.6744 -131.69 45.5843 -218.926 PRESSAVG: 2920 24.8337 11.0842 -65.053 -0.784403 -10.0613 66.8421 -92.6346 64.2651 -0.122317 GPRESSAVG: 2920 23.9985 7.23363 -64.9696 -3.56078 -7.21814 69.8026 -92.1405 58.7918 -1.70447 TIMING: 2920 CPU: 18.2654, 0.00562511/step Wall: 18.2654, 0.0056251/step, 0.000125002 hours remaining, 236.445312 MB of memory in use. ENERGY: 2920 1113.6762 7310.9899 13167.8551 78.3995 -246604.9620 13856.1147 75.1251 0.0000 9459.3610 -201543.4405 54.3631 -211002.8015 -201489.9484 54.6470 -48.5381 -15.1504 791855.9501 4.8834 5.0253 PRESSURE: 2960 -59.2541 47.9882 11.7593 16.945 -136.199 30.7473 11.7117 79.2005 54.0324 GPRESSURE: 2960 -33.3007 46.4967 -25.6069 4.3239 -79.0556 13.0605 -8.62032 77.3481 64.7878 PRESSAVG: 2960 -51.1843 5.02044 -87.0099 -23.3634 58.369 33.569 -106.467 62.1617 4.76515 GPRESSAVG: 2960 -50.116 10.4281 -85.8587 -21.7636 57.4762 30.4086 -111.894 71.9549 4.19346 TIMING: 2960 CPU: 18.4917, 0.00565633/step Wall: 18.4917, 0.00565633/step, 6.28481e-05 hours remaining, 236.445312 MB of memory in use. ENERGY: 2960 1114.4052 7341.8763 13154.7128 79.4595 -246561.5867 13721.1660 75.0668 0.0000 9557.4130 -201517.4870 54.9266 -211074.9000 -201459.5549 54.6409 -47.1402 -15.8561 791894.7457 3.9833 3.8512 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 3000 WRITING COORDINATES TO RESTART FILE AT STEP 3000 FINISHED WRITING RESTART COORDINATES The last position output (seq=3000) takes 0.098 seconds, 236.445 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, 238.246 MB of memory in use PRESSURE: 3000 92.8041 -38.6528 -56.9016 -54.5344 1.72087 22.2197 -48.8514 86.6076 0.325776 GPRESSURE: 3000 108.504 7.20634 -109.958 -81.0191 45.25 14.6376 13.6707 84.438 37.6992 PRESSAVG: 3000 -10.4773 14.2413 -81.0513 -8.30796 12.0811 34.7003 -78.0203 92.6254 3.38435 GPRESSAVG: 3000 -10.2714 14.1138 -83.4882 -8.6178 9.56283 36.2694 -70.3935 85.9421 4.6879 TIMING: 3000 CPU: 18.8205, 0.00821933/step Wall: 18.8205, 0.00821933/step, 0 hours remaining, 238.296875 MB of memory in use. ENERGY: 3000 1119.0382 7370.4681 13163.7109 81.6619 -246548.0175 13716.1139 78.5846 0.0000 9521.5933 -201496.8467 54.7207 -211018.4400 -201438.0986 54.7193 31.6169 63.8178 790942.0525 1.6627 1.3264 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3000 TCL: Setting parameter langevintemp to 64 TCL: Setting parameter langevinpistontemp to 64 TCL: Running for 600 steps PRESSURE: 3000 91.3443 -38.7824 -55.5033 -54.6636 2.44985 22.1167 -47.4529 86.5046 -0.559354 GPRESSURE: 3000 108.428 7.20169 -109.943 -81.0235 45.3538 14.6219 13.6853 84.4223 37.6972 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 3000 1119.0382 7370.4681 13163.7109 81.6619 -246548.0178 13716.1139 78.5846 0.0000 9521.3177 -201497.1226 54.7191 -211018.4402 -201439.1919 54.7191 31.0783 63.8263 790942.0525 31.0783 63.8263 PRESSURE: 3040 -24.7444 31.4079 -66.6707 17.9318 77.3304 -90.5007 -69.974 -76.5457 51.7555 GPRESSURE: 3040 -10.3268 -2.18494 -79.3297 33.8557 142.86 -78.2104 -78.7169 -72.3749 74.2571 PRESSAVG: 3040 13.7861 -8.77383 -132.157 -26.1855 5.79744 -1.90233 -126.225 40.9026 11.2208 GPRESSAVG: 3040 13.2711 -10.034 -131.774 -26.5489 9.55295 -3.84319 -128.66 43.6586 8.59849 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3040 CPU: 19.0584, 0.00560032/step Wall: 19.0584, 0.00560033/step, 0.000871162 hours remaining, 238.296875 MB of memory in use. ENERGY: 3040 1118.7297 7292.7745 13177.7414 82.9969 -246563.6239 13761.6635 73.4853 0.0000 9588.4785 -201467.7542 55.1051 -211056.2327 -201408.6921 54.9618 34.7805 68.9301 790989.0211 10.2681 10.4742 PRESSURE: 3080 -4.6189 -91.9858 -58.7313 -102.735 -28.1444 138.846 -70.6163 123.24 1.60365 GPRESSURE: 3080 56.1829 -70.0711 -30.7306 -118.359 -9.87194 113.725 -72.6896 120.947 18.5309 PRESSAVG: 3080 -11.5946 -20.3373 -68.4836 -30.8864 -4.75943 34.0078 -77.8079 28.1654 15.7828 GPRESSAVG: 3080 -8.39792 -18.5938 -67.7304 -29.8401 -10.2531 34.4779 -78.731 27.4579 17.9725 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3080 CPU: 19.2813, 0.00557285/step Wall: 19.2813, 0.00557285/step, 0.000804967 hours remaining, 238.296875 MB of memory in use. ENERGY: 3080 1124.1778 7355.5386 13172.6223 86.2458 -246557.7272 13718.1208 75.7382 0.0000 9594.2979 -201430.9857 55.1386 -211025.2837 -201371.3109 55.0609 -10.3865 21.6140 790998.5922 -0.1904 -0.2262 PRESSURE: 3120 52.9404 -55.1631 -22.5913 -62.0321 72.5803 -15.3609 -30.7378 -27.8666 191.017 GPRESSURE: 3120 63.9384 -37.2842 -8.32616 -82.1925 133.286 -29.3852 -67.9572 37.3417 220.264 PRESSAVG: 3120 4.94738 -31.59 -12.1567 -37.9837 13.7319 49.6881 -25.3098 33.9964 1.73323 GPRESSAVG: 3120 0.702768 -34.1368 -11.8715 -37.0674 17.5439 53.4508 -27.551 34.625 2.25215 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3120 CPU: 19.507, 0.00564228/step Wall: 19.507, 0.00564229/step, 0.000752305 hours remaining, 238.296875 MB of memory in use. ENERGY: 3120 1129.8517 7418.1366 13138.4292 81.3206 -246845.5907 13977.6879 78.9086 0.0000 9636.4271 -201384.8292 55.3807 -211021.2562 -201325.8824 55.2632 105.5125 139.1627 790666.5889 6.8042 6.8329 PRESSURE: 3160 -37.5763 -71.1886 -20.3076 -79.0046 -91.1733 81.2819 -40.976 74.7353 -235.023 GPRESSURE: 3160 2.09386 -58.0575 27.0313 -112.711 -75.4928 108.632 -29.8783 65.3593 -194.352 PRESSAVG: 3160 -4.93288 -33.1459 -5.553 -42.0604 -3.21851 112.505 -19.0712 104.507 -16.4778 GPRESSAVG: 3160 -1.81963 -30.951 -5.16264 -43.8143 -4.27707 107.426 -15.7701 100.932 -17.9485 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3160 CPU: 19.7322, 0.00563038/step Wall: 19.7322, 0.00563037/step, 0.000688156 hours remaining, 238.296875 MB of memory in use. ENERGY: 3160 1133.4221 7375.1594 13166.4388 85.2542 -246485.8043 13646.8295 74.1867 0.0000 9659.6248 -201344.8886 55.5140 -211004.5135 -201284.5582 55.4607 -121.2575 -89.2502 791442.2619 -8.2097 -8.0151 PRESSURE: 3200 -154.932 -30.3281 -144.459 -21.931 -163.46 78.1534 -174.054 51.4417 -10.9631 GPRESSURE: 3200 -161.957 -71.0055 -142.366 4.33307 -95.2736 99.9493 -232.861 -8.98891 27.2898 PRESSAVG: 3200 -52.8265 -14.7784 -63.3244 -16.0336 51.0021 45.2705 -87.5839 22.1638 10.9783 GPRESSAVG: 3200 -54.3602 -13.0674 -65.6188 -17.9699 51.305 47.1138 -88.6445 24.4551 11.6485 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3200 CPU: 19.9574, 0.00562891/step Wall: 19.9574, 0.00562892/step, 0.000625435 hours remaining, 238.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3200 1132.5545 7386.9860 13188.7282 80.8530 -246574.4330 13694.4570 75.0429 0.0000 9701.1284 -201314.6830 55.7525 -211015.8113 -201254.5738 55.6375 -109.7849 -76.6468 791079.8490 3.0513 2.8644 PRESSURE: 3240 102.004 -2.73928 12.4344 45.6844 31.9558 92.8385 -34.1925 40.5599 -75.2512 GPRESSURE: 3240 151.952 3.49383 35.3513 26.5688 48.4798 103.044 -33.3094 33.7937 -43.0392 PRESSAVG: 3240 -8.02498 -19.3233 -14.2361 12.3179 -5.07197 87.4247 -49.3408 51.7458 3.38181 GPRESSAVG: 3240 -6.67887 -21.1979 -14.0503 17.7661 -6.52152 88.1005 -50.3419 51.4519 3.79912 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3240 CPU: 20.1835, 0.00565162/step Wall: 20.1835, 0.00565162/step, 0.000565162 hours remaining, 238.296875 MB of memory in use. ENERGY: 3240 1127.6605 7470.7466 13136.3622 86.9117 -246729.1833 13852.4416 79.1276 0.0000 9686.6252 -201289.3080 55.6692 -210975.9332 -201230.4055 55.8885 19.5695 52.4643 790519.6314 -3.2384 -3.1338 PRESSURE: 3280 -103.401 -156.548 -92.6107 -105.089 -31.4317 135.506 -146.45 46.2336 -79.9135 GPRESSURE: 3280 -78.7206 -153.962 -98.2424 -97.4331 19.2663 150.645 -112.602 63.1189 -58.017 PRESSAVG: 3280 -27.0361 -61.9295 -48.595 -11.5774 19.2083 86.7202 -101.687 13.4765 2.6879 GPRESSAVG: 3280 -30.6135 -63.4404 -49.6727 -14.3571 21.6646 84.9526 -97.031 11.4133 3.28006 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3280 CPU: 20.4132, 0.00574429/step Wall: 20.4132, 0.00574428/step, 0.000510603 hours remaining, 238.328125 MB of memory in use. ENERGY: 3280 1136.8359 7436.9961 13168.9015 79.0261 -246603.9157 13733.2556 76.8321 0.0000 9720.1687 -201251.8997 55.8619 -210972.0684 -201189.4725 56.0072 -71.5821 -39.1571 790725.0196 -1.7133 -1.8896 PRESSURE: 3320 -232.529 -177.733 59.9794 -131.34 -107.935 149.124 15.0014 64.8796 42.7718 GPRESSURE: 3320 -170.868 -167.121 54.9624 -163.525 -95.1393 144.816 -20.3899 38.9423 71.2463 PRESSAVG: 3320 -36.0533 -81.5945 -65.0724 -33.5897 53.8703 120.989 -113.663 30.8328 -10.368 GPRESSAVG: 3320 -30.8933 -81.2709 -62.631 -32.1678 49.7088 123.45 -117.583 31.8736 -10.9787 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3320 CPU: 20.6388, 0.00563883/step Wall: 20.6388, 0.00563883/step, 0.000438576 hours remaining, 238.328125 MB of memory in use. ENERGY: 3320 1140.5549 7416.7892 13164.9220 78.7780 -246667.4564 13789.5671 76.2017 0.0000 9790.9720 -201209.6715 56.2689 -211000.6436 -201149.2054 56.0520 -99.2309 -64.9203 790283.2087 2.4830 2.6123 PRESSURE: 3360 -41.497 -95.2254 -101.162 -49.161 153.579 30.0802 -155.873 -48.2909 41.1219 GPRESSURE: 3360 -20.5189 -88.6671 -111.895 -30.7977 205.554 37.6812 -218.457 -52.7901 66.2656 PRESSAVG: 3360 4.76026 -92.1484 -42.6237 -46.8712 -9.98227 105.667 -90.1876 26.286 -1.20236 GPRESSAVG: 3360 0.596108 -93.8581 -45.1157 -49.4277 -5.24654 106.25 -90.7987 27.4175 -2.12753 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3360 CPU: 20.8631, 0.00560897/step Wall: 20.8631, 0.00560896/step, 0.000373931 hours remaining, 238.328125 MB of memory in use. ENERGY: 3360 1136.8810 7427.2411 13159.4462 83.3664 -246637.5856 13785.9855 78.6809 0.0000 9775.5227 -201190.4619 56.1801 -210965.9845 -201128.5278 56.2865 51.0680 83.7668 790281.0439 -2.1415 -2.2593 PRESSURE: 3400 -174.085 -93.0309 -38.5686 -52.1789 -193.759 75.7256 -43.5342 25.083 -57.3523 GPRESSURE: 3400 -86.3301 -77.1941 -60.2535 -24.7103 -183.672 69.8753 -10.5715 -12.4317 -52.7261 PRESSAVG: 3400 -21.5819 -74.0569 -86.0486 -26.2617 20.3321 102.623 -122.196 31.4826 -2.8318 GPRESSAVG: 3400 -22.0985 -74.4 -83.5514 -21.6181 18.5398 105.162 -121.593 23.9213 -0.25655 TIMING: 3400 CPU: 21.0873, 0.00560338/step Wall: 21.0873, 0.00560337/step, 0.000311299 hours remaining, 238.328125 MB of memory in use. ENERGY: 3400 1149.4424 7467.4308 13175.0056 79.6242 -246674.2121 13719.6443 78.5213 0.0000 9844.0607 -201160.4827 56.5740 -211004.5434 -201097.4978 56.4816 -141.7321 -107.5761 790407.7467 -1.3605 -1.2717 PRESSURE: 3440 -101.031 88.7874 -156.208 82.285 91.5966 153.231 -145.281 173.254 -102.253 GPRESSURE: 3440 -87.7303 71.4459 -148.967 85.3084 116.831 181.579 -104.85 170.747 -52.3748 PRESSAVG: 3440 -51.2129 -61.6691 -127.573 -47.0234 51.3755 42.226 -119.174 29.7412 2.72037 GPRESSAVG: 3440 -49.1703 -56.3442 -129.41 -53.8599 51.5266 40.3669 -119.446 38.6931 -0.0441091 TIMING: 3440 CPU: 21.3116, 0.00560767/step Wall: 21.3116, 0.00560767/step, 0.00024923 hours remaining, 238.328125 MB of memory in use. ENERGY: 3440 1145.1965 7519.8193 13178.5368 89.8473 -246753.1131 13735.2062 78.7524 0.0000 9877.5522 -201128.2024 56.7664 -211005.7546 -201066.9467 56.7833 -37.2293 -7.7581 789846.7149 0.9610 0.7707 PRESSURE: 3480 -120.343 -105.17 -130 -131.975 30.4333 -108.046 -130.187 -42.8167 202.9 GPRESSURE: 3480 -40.2443 -75.8455 -144.997 -112.874 41.0512 -125.684 -144.799 -8.90245 214.898 PRESSAVG: 3480 -52.4345 -10.023 -67.5549 -28.6296 46.9559 19.8055 -57.3661 68.0134 10.6614 GPRESSAVG: 3480 -53.4784 -11.0492 -69.3549 -24.5171 48.43 16.6772 -54.8061 66.8306 10.9516 TIMING: 3480 CPU: 21.5355, 0.00559725/step Wall: 21.5355, 0.00559725/step, 0.000186575 hours remaining, 238.328125 MB of memory in use. ENERGY: 3480 1145.7891 7486.8656 13173.5310 82.5922 -246753.8589 13804.6207 79.4064 0.0000 9896.4790 -201084.5749 56.8752 -210981.0539 -201021.3935 56.8279 37.6636 71.9017 789257.9713 1.7276 1.9677 PRESSURE: 3520 83.9174 -44.0696 -61.3795 -55.8021 -96.6381 4.59922 -98.8705 97.2352 -98.5269 GPRESSURE: 3520 100.234 -15.7972 -61.9783 -75.1941 -52.3855 -1.8226 -107.158 77.8402 -61.176 PRESSAVG: 3520 -25.6447 -25.9046 -75.3039 -46.4048 -4.89417 -18.5212 -94.5227 63.7234 3.97866 GPRESSAVG: 3520 -25.0011 -29.9189 -74.8982 -49.0741 -5.99996 -18.7468 -94.9749 63.4461 4.26008 TIMING: 3520 CPU: 21.7619, 0.00565968/step Wall: 21.7619, 0.00565968/step, 0.000125771 hours remaining, 238.328125 MB of memory in use. ENERGY: 3520 1154.5453 7481.9846 13189.2154 80.7849 -246662.1768 13718.2127 79.8923 0.0000 9913.0301 -201044.5115 56.9703 -210957.5416 -200982.4266 57.0632 -37.0825 -4.4424 789214.7675 -8.8534 -8.9137 PRESSURE: 3560 -50.1759 -52.0866 34.3165 -31.3732 -102.958 57.84 -11.1523 119.779 -11.9885 GPRESSURE: 3560 -7.99197 -78.9103 69.83 11.3082 -41.6281 27.633 -9.6406 149.128 -10.5866 PRESSAVG: 3560 22.2559 -21.7096 -6.20214 -15.201 -6.37948 -3.7145 -53.2984 75.1435 17.7698 GPRESSAVG: 3560 23.3768 -18.3564 -4.00794 -12.0071 -6.71556 -3.30491 -55.4861 76.6478 17.2361 TIMING: 3560 CPU: 21.987, 0.00562868/step Wall: 21.987, 0.00562868/step, 6.25409e-05 hours remaining, 238.328125 MB of memory in use. ENERGY: 3560 1139.7253 7488.0815 13182.9783 80.9357 -246756.0726 13757.7718 74.1960 0.0000 10014.5066 -201017.8775 57.5535 -211032.3841 -200953.5468 57.2450 -55.0409 -20.0689 788970.4249 11.2154 11.2991 PRESSURE: 3600 -62.5578 -100.094 62.3574 -85.566 94.3347 -23.1952 8.76007 8.6711 153.482 GPRESSURE: 3600 -27.272 -122.857 47.2045 -101.993 121.381 -4.91164 -17.125 82.7765 183.304 PRESSAVG: 3600 -49.4691 -65.4589 -4.25663 -47.6457 54.68 73.0155 -55.479 115.426 -15.7503 GPRESSAVG: 3600 -49.2145 -66.4966 -3.72897 -48.2382 53.5986 76.5938 -56.4354 115.064 -14.8859 TIMING: 3600 CPU: 22.2123, 0.00563149/step Wall: 22.2123, 0.00563149/step, 0 hours remaining, 238.328125 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: 3600 1150.2892 7549.9610 13173.4578 85.9646 -246811.7082 13774.2543 77.5636 0.0000 9981.8573 -201018.3605 57.3659 -211000.2178 -200954.9777 57.3584 61.7528 92.4709 788494.4040 -3.5131 -3.5006 TCL: Setting parameter langevintemp to 65 TCL: Setting parameter langevinpistontemp to 65 TCL: Running for 600 steps PRESSURE: 3600 -62.4652 -100.835 62.8085 -86.3068 95.0997 -22.2246 9.21126 9.64165 154.6 GPRESSURE: 3600 -27.373 -122.823 47.2648 -101.96 121.496 -4.87678 -17.0647 82.8113 183.197 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3600 1150.2892 7549.9610 13173.4578 85.9646 -246811.7082 13774.2543 77.5636 0.0000 9981.5741 -201018.6435 57.3642 -211000.2177 -200955.4131 57.3642 62.4116 92.4398 788494.4040 62.4116 92.4398 PRESSURE: 3640 4.66385 -98.5047 -141.596 -90.793 -36.685 120.583 -184.534 89.2694 46.3205 GPRESSURE: 3640 63.285 -115.921 -160.073 -50.9854 14.5862 56.141 -133.042 36.0682 37.94 PRESSAVG: 3640 0.286132 -34.254 9.53278 -20.9856 -0.625596 24.8992 -40.7044 27.854 -7.45578 GPRESSAVG: 3640 0.437155 -35.2894 5.63534 -19.9514 2.29164 22.5793 -34.5041 25.9437 -9.87366 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3640 CPU: 22.4504, 0.00563513/step Wall: 22.4504, 0.00563513/step, 0.000876575 hours remaining, 238.328125 MB of memory in use. ENERGY: 3640 1171.1581 7524.5996 13194.8113 83.0594 -246684.0942 13671.5301 81.8576 0.0000 9972.4535 -200984.6246 57.3118 -210957.0781 -200921.1519 57.4286 4.7664 38.6037 788693.3857 -2.5984 -2.3816 PRESSURE: 3680 -58.5014 -7.08896 8.6215 -22.6023 -103.257 128.155 12.1384 64.3267 115.199 GPRESSURE: 3680 -39.1559 -0.656711 -24.6885 -26.7426 -54.8288 156.899 12.5553 67.2744 143.21 PRESSAVG: 3680 -20.3068 -8.45756 -43.7355 -16.1156 2.86432 82.907 -57.0811 33.1097 24.9015 GPRESSAVG: 3680 -20.8181 -9.27287 -42.96 -17.6063 2.44129 86.5311 -62.5929 32.2112 25.9903 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3680 CPU: 22.6755, 0.00562613/step Wall: 22.6755, 0.00562613/step, 0.000812663 hours remaining, 238.328125 MB of memory in use. ENERGY: 3680 1155.1793 7561.0200 13198.6350 79.4997 -246660.2264 13636.3811 80.5951 0.0000 10004.4502 -200944.4659 57.4957 -210948.9161 -200881.1608 57.5283 -15.5199 16.4083 788431.7025 2.4864 2.5378 PRESSURE: 3720 199.396 -130.157 30.1541 -147.556 14.3556 117.523 41.4237 45.6489 -114.5 GPRESSURE: 3720 207.91 -87.3438 0.480491 -138.681 71.9822 101.602 60.2355 60.2284 -78.6562 PRESSAVG: 3720 56.6566 -52.2885 -59.492 -71.4742 -59.0731 136.538 -53.6732 61.9747 0.392775 GPRESSAVG: 3720 59.4807 -53.6918 -58.139 -65.9882 -59.5337 137.314 -52.6147 61.8171 -1.7037 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3720 CPU: 22.9037, 0.0057064/step Wall: 22.9037, 0.00570641/step, 0.000760854 hours remaining, 238.328125 MB of memory in use. ENERGY: 3720 1165.1566 7500.8273 13169.7535 83.5859 -246770.9183 13796.8026 79.0734 0.0000 10049.1779 -200926.5411 57.7528 -210975.7190 -200863.4991 57.6105 33.0838 67.0788 788298.5966 -0.6746 -0.5856 PRESSURE: 3760 -95.7252 -6.3787 -156.662 -11.9695 -114.383 11.8889 -122.778 -34.5083 116.037 GPRESSURE: 3760 -58.2351 -13.536 -155.18 -58.1871 -86.5294 6.42933 -120.46 -40.2216 150.172 PRESSAVG: 3760 8.77287 -19.7094 -108.567 -30.3207 20.1609 58.2022 -83.5124 -0.834025 -16.4536 GPRESSAVG: 3760 6.40248 -15.1157 -107.622 -40.3803 21.3445 52.767 -82.2882 3.64388 -14.8742 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3760 CPU: 23.13, 0.00565647/step Wall: 23.13, 0.00565646/step, 0.000691346 hours remaining, 238.328125 MB of memory in use. ENERGY: 3760 1172.3211 7571.8688 13159.1955 80.7779 -246700.7937 13696.4075 81.6294 0.0000 10048.2736 -200890.3199 57.7476 -210938.5935 -200825.9877 57.7454 -31.3570 1.8026 788250.2830 4.1600 4.2909 PRESSURE: 3800 -97.317 3.98168 -96.4877 -8.5779 -154.666 158.568 -64.3793 118.492 -81.7191 GPRESSURE: 3800 -70.5982 -16.5239 -93.2018 -1.95191 -111.306 164.575 -72.7614 78.9343 -50.744 PRESSAVG: 3800 18.3112 -77.6494 -106.446 -82.9397 -36.5172 110.993 -74.3356 67.6049 3.35968 GPRESSAVG: 3800 18.7589 -81.666 -109.945 -76.467 -39.3317 111.913 -75.6393 66.7933 6.12732 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3800 CPU: 23.3556, 0.00563881/step Wall: 23.3556, 0.00563881/step, 0.000626535 hours remaining, 238.328125 MB of memory in use. ENERGY: 3800 1150.8716 7591.2454 13189.1799 86.7359 -246745.1349 13682.3768 84.0270 0.0000 10081.3430 -200879.3553 57.9376 -210960.6984 -200812.6410 58.0368 -111.2342 -77.5494 788087.7457 -4.9488 -4.8152 PRESSURE: 3840 -128.92 -66.8421 -93.2842 -75.6089 -90.6389 67.9198 -52.8354 52.2956 -206.014 GPRESSURE: 3840 -74.5754 -59.8389 -84.0791 -86.4574 -82.9764 52.7635 -83.8328 58.0422 -172.294 PRESSAVG: 3840 10.516 -30.8573 -102.874 -43.1654 -13.3402 112.499 -68.5131 83.9457 10.7047 GPRESSAVG: 3840 10.8188 -27.0594 -102.043 -45.6698 -10.793 111.887 -64.9503 79.2051 8.28084 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3840 CPU: 23.5821, 0.0056644/step Wall: 23.5821, 0.0056644/step, 0.00056644 hours remaining, 238.328125 MB of memory in use. ENERGY: 3840 1162.7010 7632.6924 13182.9088 80.2598 -246725.7662 13630.7670 80.1550 0.0000 10106.8936 -200849.3885 58.0845 -210956.2822 -200784.6215 58.0577 -141.8576 -109.9485 787348.5062 2.6269 2.7689 PRESSURE: 3880 -3.98306 46.803 -63.4846 37.8635 64.9687 112.59 -56.9683 141.176 -97.2862 GPRESSURE: 3880 25.0131 53.4335 -56.0623 5.76963 126.82 101.085 -47.4566 153.629 -85.6861 PRESSAVG: 3880 -31.2969 -20.5528 -106.103 -30.2742 45.6092 60.2669 -75.9494 65.9011 -10.556 GPRESSAVG: 3880 -31.7515 -21.7053 -103.38 -27.8624 43.8859 59.8841 -77.6746 69.2408 -8.65438 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3880 CPU: 23.8075, 0.00563343/step Wall: 23.8075, 0.00563344/step, 0.00050075 hours remaining, 238.328125 MB of memory in use. ENERGY: 3880 1176.8286 7603.7734 13144.7064 82.6400 -246628.9961 13596.7390 81.2814 0.0000 10118.5623 -200824.4651 58.1515 -210943.0274 -200759.0019 58.1242 -12.1002 22.0490 787216.0728 1.2521 1.1600 PRESSURE: 3920 -75.2666 -18.5881 -138.456 -30.6148 51.8869 77.8577 -161.773 121.543 -15.6673 GPRESSURE: 3920 -44.9696 -30.1887 -83.5623 -24.9034 62.7913 70.0128 -190.913 117.562 39.8758 PRESSAVG: 3920 -41.1405 -31.411 -55.4391 -41.7105 46.8776 45.2893 -67.5266 79.2895 14.9359 GPRESSAVG: 3920 -40.705 -32.8118 -54.1047 -45.314 46.7731 44.2672 -71.3334 85.9196 13.7049 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3920 CPU: 24.0322, 0.00561887/step Wall: 24.0322, 0.00561887/step, 0.000437023 hours remaining, 238.328125 MB of memory in use. ENERGY: 3920 1171.8453 7621.2511 13165.3505 83.7977 -246693.5064 13590.9119 80.7006 0.0000 10189.8419 -200789.8072 58.5612 -210979.6491 -200724.6789 58.3433 -13.0157 19.2325 787252.9798 6.8910 6.5910 PRESSURE: 3960 32.0706 -161.381 51.603 -163.277 107.483 -44.3009 -6.0826 4.05254 4.43608 GPRESSURE: 3960 76.0763 -139.972 74.9157 -145.132 169.302 -32.4109 -58.3896 -35.3 0.993326 PRESSAVG: 3960 -31.4634 -43.2425 -9.04826 -49.7589 51.0341 23.1235 -48.1101 73.3362 13.8356 GPRESSAVG: 3960 -32.9501 -41.4496 -9.87377 -43.4522 54.8024 27.6399 -46.0528 67.4837 11.8844 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3960 CPU: 24.26, 0.00569388/step Wall: 24.26, 0.00569388/step, 0.000379592 hours remaining, 238.328125 MB of memory in use. ENERGY: 3960 1167.9441 7605.7628 13179.4130 81.2405 -246868.8132 13830.6350 79.6740 0.0000 10169.7356 -200754.4082 58.4456 -210924.1438 -200687.3906 58.4422 47.9966 82.1239 786476.8196 11.1354 11.2456 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 4000 WRITING COORDINATES TO RESTART FILE AT STEP 4000 FINISHED WRITING RESTART COORDINATES The last position output (seq=4000) takes 0.044 seconds, 238.328 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 4000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=4000) takes 0.005 seconds, 238.328 MB of memory in use PRESSURE: 4000 144.184 -88.9589 -64.2454 -84.7553 88.9646 43.6076 -134.115 76.2642 135.374 GPRESSURE: 4000 140.451 -30.681 -73.9357 -96.7125 175.997 29.3328 -66.6082 125.005 144.035 PRESSAVG: 4000 -16.9653 -74.3474 -23.1813 -74.8077 28.6222 31.7239 -89.4497 69.9903 -21.3952 GPRESSAVG: 4000 -18.3731 -74.8132 -25.7386 -81.8821 29.1483 31.33 -89.1546 71.3406 -20.7692 TIMING: 4000 CPU: 24.5373, 0.00693181/step Wall: 24.5373, 0.00693181/step, 0.000385101 hours remaining, 238.339844 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: 4000 1154.3443 7658.6077 13188.4817 84.9056 -246731.6879 13658.3398 81.6921 0.0000 10219.8838 -200685.4330 58.7338 -210905.3168 -200618.3127 58.6403 122.8411 153.4941 786389.6922 -3.2461 -3.3314 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4000 PRESSURE: 4040 -183.565 -0.763335 5.62417 9.36569 24.947 14.4092 -76.9714 3.32209 -59.8511 GPRESSURE: 4040 -113.636 -2.33932 -24.8453 11.5521 18.1687 -18.5941 -75.9093 45.5217 -7.09236 PRESSAVG: 4040 -40.1004 -83.5604 5.71735 -75.1223 35.4883 12.7184 -76.5481 23.0552 4.13833 GPRESSAVG: 4040 -38.7127 -85.5512 8.05017 -69.7792 31.851 11.3522 -76.6565 22.3695 7.17056 TIMING: 4040 CPU: 24.7642, 0.00567489/step Wall: 24.7642, 0.00567489/step, 0.000252218 hours remaining, 238.339844 MB of memory in use. ENERGY: 4040 1178.1753 7633.5315 13167.3385 79.2503 -246478.2477 13452.8893 80.1587 0.0000 10264.2079 -200622.6962 58.9885 -210886.9041 -200556.3032 58.8103 -72.8231 -34.1864 786508.8062 -0.1579 0.1030 PRESSURE: 4080 -23.3622 -70.4009 -3.53336 -63.8319 84.7008 97.6501 -52.7465 82.9034 177.248 GPRESSURE: 4080 42.3192 -65.0217 18.965 -11.9599 135.586 112.826 -90.2381 73.9316 151.831 PRESSAVG: 4080 -17.4736 -54.6216 -11.8807 -42.9056 32.1442 33.2534 -76.7984 10.8241 -2.06605 GPRESSAVG: 4080 -17.4472 -52.9436 -14.5201 -45.1419 33.7231 34.8953 -72.5903 9.009 -3.82652 TIMING: 4080 CPU: 24.9914, 0.00567787/step Wall: 24.9914, 0.00567787/step, 0.000189262 hours remaining, 238.339844 MB of memory in use. ENERGY: 4080 1167.7978 7628.7337 13146.0560 86.9889 -246770.0926 13770.5066 80.3189 0.0000 10291.8450 -200597.8457 59.1474 -210889.6907 -200528.5146 59.1242 79.5290 109.9119 785862.6174 4.2015 4.1498 PRESSURE: 4120 -186.187 -74.6057 -79.5007 -62.7434 -0.825855 -120.404 -107.164 -119.812 -299.608 GPRESSURE: 4120 -125.732 -53.4482 -100.839 -79.2768 33.4348 -121.561 -130.502 -84.5461 -287.992 PRESSAVG: 4120 -37.2139 -36.1814 -19.8963 -33.0439 37.306 9.53901 -53.7683 2.44639 -13.7556 GPRESSAVG: 4120 -34.0005 -38.4221 -16.8785 -31.7495 35.2226 9.28048 -57.5752 4.11834 -14.904 TIMING: 4120 CPU: 25.2182, 0.00567051/step Wall: 25.2182, 0.00567051/step, 0.000126011 hours remaining, 238.339844 MB of memory in use. ENERGY: 4120 1182.9398 7645.2420 13171.2723 87.7349 -246520.1885 13501.1491 83.1033 0.0000 10277.8103 -200570.9368 59.0667 -210848.7471 -200505.0391 58.9793 -162.2070 -126.7630 786482.7212 -4.5545 -4.5606 PRESSURE: 4160 -3.03608 -54.3571 -20.2764 -27.7305 -154.441 1.83804 -49.3117 -14.3977 133.564 GPRESSURE: 4160 43.583 -57.86 -25.6006 -15.1576 -111.131 23.0396 -61.867 -9.63162 137.113 PRESSAVG: 4160 -17.7777 -59.1035 -79.1119 -37.6403 19.4352 -42.6726 -104.714 -47.9854 2.79711 GPRESSAVG: 4160 -19.7093 -58.3238 -81.6426 -40.141 21.8496 -42.1616 -105.855 -48.7938 2.92776 TIMING: 4160 CPU: 25.4455, 0.00568251/step Wall: 25.4455, 0.0056825/step, 6.31389e-05 hours remaining, 238.339844 MB of memory in use. ENERGY: 4160 1183.9705 7674.6593 13179.7216 81.0186 -246708.0942 13630.7464 80.0453 0.0000 10340.3164 -200537.6159 59.4259 -210877.9323 -200471.8929 59.2501 -7.9712 23.1885 785893.9046 1.4849 1.6894 PRESSURE: 4200 -137.808 -75.291 -71.1266 -59.0225 -31.4271 177.837 -103.565 143.983 -257.175 GPRESSURE: 4200 -71.0153 -60.5816 -67.3997 -56.9426 -47.1633 159.031 -120.421 158.384 -204.455 PRESSAVG: 4200 -3.50863 -85.6149 -57.3038 -64.5252 -4.29941 98.8006 -89.1456 69.8184 -5.0331 GPRESSAVG: 4200 -2.96592 -82.9341 -55.1352 -65.3621 -7.70363 98.7247 -87.8868 71.604 -2.32651 TIMING: 4200 CPU: 25.6709, 0.00563608/step Wall: 25.6709, 0.00563609/step, 0 hours remaining, 238.339844 MB of memory in use. ENERGY: 4200 1203.2936 7708.7928 13175.7421 88.8848 -246657.6149 13559.8731 78.5932 0.0000 10344.7613 -200497.6740 59.4515 -210842.4353 -200428.8726 59.4726 -142.1368 -107.5447 785854.1871 -4.2804 -4.3320 TCL: Setting parameter langevintemp to 66 TCL: Setting parameter langevinpistontemp to 66 TCL: Running for 600 steps PRESSURE: 4200 -137.061 -75.32 -71.5962 -59.0514 -33.2499 177.434 -104.034 143.58 -257.107 GPRESSURE: 4200 -70.93 -60.632 -67.2985 -56.9929 -46.9419 159.113 -120.32 158.466 -204.388 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 4200 1203.2936 7708.7928 13175.7421 88.8848 -246657.6149 13559.8731 78.5932 0.0000 10344.4790 -200497.9562 59.4499 -210842.4353 -200431.8563 59.4499 -142.4726 -107.4199 785854.1871 -142.4726 -107.4199 PRESSURE: 4240 -16.4116 9.83393 -26.1336 -10.4083 74.3653 5.9198 -46.4649 -25.2911 14.5986 GPRESSURE: 4240 -14.195 -10.4928 31.1976 -61.5157 162.927 -11.5344 -66.0259 -10.8146 22.3103 PRESSAVG: 4240 -49.4472 -56.2021 -44.8473 -56.6188 74.5854 121.338 -69.028 89.7538 3.3037 GPRESSAVG: 4240 -49.9362 -55.8562 -47.339 -56.6157 78.5691 120.099 -66.1915 86.0409 0.813342 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 4240 CPU: 25.91, 0.00565445/step Wall: 25.91, 0.00565445/step, 0.000879581 hours remaining, 238.339844 MB of memory in use. ENERGY: 4240 1170.6790 7682.2929 13191.2053 84.1335 -246717.0547 13646.4841 75.7342 0.0000 10402.6469 -200463.8788 59.7842 -210866.5258 -200393.8970 59.6597 24.1841 57.0142 785294.2268 9.4806 9.8154 PRESSURE: 4280 -139.722 -106.806 11.1861 -129.49 -228.307 59.3706 -31.9128 45.6379 -149.02 GPRESSURE: 4280 -95.2167 -85.1912 12.8623 -85.3995 -214.435 65.7546 -13.4951 67.1153 -106.785 PRESSAVG: 4280 -41.2276 -105.087 -10.2791 -129.046 37.4377 65.0596 -47.5153 43.4514 -12.3605 GPRESSAVG: 4280 -41.1671 -107.322 -6.13408 -126.71 33.7639 62.8933 -47.9037 44.5236 -9.80281 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 4280 CPU: 26.1365, 0.00566161/step Wall: 26.1365, 0.00566162/step, 0.000817789 hours remaining, 238.339844 MB of memory in use. ENERGY: 4280 1186.4139 7724.5549 13160.5228 87.1742 -246457.8641 13429.5621 78.5996 0.0000 10387.6688 -200403.3678 59.6981 -210791.0366 -200334.8950 59.6621 -172.3499 -138.8122 786053.5191 -5.3835 -5.7353 LDB: ============= START OF LOAD BALANCING ============== 38.6884 LDB: ============== END OF LOAD BALANCING =============== 38.6886 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 38.6901 PRESSURE: 4320 -180.315 -71.1523 -59.3604 -79.5641 -104.048 124.997 -99.2366 115.067 -172.236 GPRESSURE: 4320 -141.791 -65.515 -50.5702 -103.849 -74.417 107.931 -111.639 126.391 -145.1 PRESSAVG: 4320 -43.0815 -96.9884 -47.1722 -115.85 22.8731 68.5461 -88.0808 62.2463 6.90504 GPRESSAVG: 4320 -44.1485 -97.6606 -47.5453 -116.902 25.6258 71.3603 -93.5458 65.2521 6.58802 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 4320 CPU: 26.3656, 0.00572699/step Wall: 26.3656, 0.00572699/step, 0.000763599 hours remaining, 237.269531 MB of memory in use. ENERGY: 4320 1197.4121 7738.7022 13177.3637 80.1236 -246422.9566 13332.3567 81.6562 0.0000 10449.6303 -200365.7116 60.0542 -210815.3420 -200296.2846 59.9722 -152.1997 -120.4361 785965.0031 -4.4345 -3.9782 PRESSURE: 4360 83.2371 -107.198 -54.2337 -81.1042 -117.672 5.33956 -97.2122 34.1086 95.4835 GPRESSURE: 4360 138.666 -55.6814 -65.9598 -63.6425 -103.661 20.5207 -121.943 37.6818 122.777 PRESSAVG: 4360 -14.7433 -93.6585 -3.40883 -86.2467 39.311 44.2522 -44.2218 55.0797 -13.8414 GPRESSAVG: 4360 -15.744 -91.9951 -3.78216 -85.2837 38.6572 40.5805 -42.4529 53.0254 -12.7775 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 4360 CPU: 26.5912, 0.00564052/step Wall: 26.5912, 0.00564052/step, 0.000689397 hours remaining, 237.812500 MB of memory in use. ENERGY: 4360 1208.5186 7732.6284 13181.7761 80.5277 -246690.2894 13626.3118 82.2477 0.0000 10433.1154 -200345.1636 59.9593 -210778.2791 -200275.2719 60.0965 20.3494 52.5940 785162.5392 3.5754 3.3786 LDB: ============= START OF LOAD BALANCING ============== 39.2561 LDB: Largest compute 2321 load 0.067285 is 18.9% of average load 0.356849 LDB: Average compute 0.009863 is 2.8% of average load 0.356849 LDB: TIME 39.2574 LOAD: AVG 0.356849 MAX 0.400526 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 None MEM: 237.977 MB LDB: TIME 39.2577 LOAD: AVG 0.356849 MAX 0.400526 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 237.977 MB LDB: TIME 39.2577 LOAD: AVG 0.356849 MAX 0.400526 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 237.977 MB LDB: ============== END OF LOAD BALANCING =============== 39.2593 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 39.2624 PRESSURE: 4400 -173.678 -46.1838 -58.37 -21.3251 -85.6409 -29.3363 -89.0862 9.05648 57.8495 GPRESSURE: 4400 -143.296 -114.488 -42.2723 -37.0454 -36.1733 8.14791 -110.925 -26.1763 80.2844 PRESSAVG: 4400 -36.953 -68.7911 -13.1891 -37.9304 43.0236 55.7876 -48.3946 93.0926 10.7054 GPRESSAVG: 4400 -33.878 -70.2704 -17.1714 -35.6673 42.4044 59.3077 -42.8165 91.3775 9.35181 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 4400 CPU: 26.8258, 0.00586665/step Wall: 26.8258, 0.00586665/step, 0.00065185 hours remaining, 238.160156 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: 4400 1195.5910 7716.2279 13196.3233 87.7138 -246586.7308 13505.4889 81.7448 0.0000 10520.4033 -200283.2378 60.4609 -210803.6411 -200214.3317 60.0879 -67.1563 -33.0618 784896.6254 5.5920 5.9594 PRESSURE: 4440 -70.7886 -115.354 -176.973 -114.026 -14.7057 -2.57233 -222.328 9.39782 -264.143 GPRESSURE: 4440 -30.3836 -84.9531 -198.714 -40.9988 25.6318 -13.1888 -134.934 42.3918 -248.271 PRESSAVG: 4440 7.29126 -57.0419 -84.1159 -44.6325 -2.57369 -8.55122 -126.077 16.2452 5.5163 GPRESSAVG: 4440 4.77139 -57.5929 -83.9215 -44.3435 -0.464168 -8.16542 -129.419 14.402 6.10655 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 4440 CPU: 27.0528, 0.00567271/step Wall: 27.0528, 0.0056727/step, 0.00056727 hours remaining, 238.230469 MB of memory in use. ENERGY: 4440 1197.7812 7730.9451 13200.1883 86.1273 -246530.6189 13468.1201 79.8608 0.0000 10524.7533 -200242.8428 60.4859 -210767.5961 -200172.1404 60.3917 -116.5457 -84.3408 785371.9220 3.4113 3.4713 PRESSURE: 4480 -36.0094 -55.7897 -23.9006 -74.9217 -36.0915 52.7351 -59.5022 39.6453 324.821 GPRESSURE: 4480 8.39725 -99.1473 -56.1624 -101.621 8.73347 25.854 -83.779 -8.55161 331.273 PRESSAVG: 4480 -25.4689 -68.6385 -57.2018 -81.7411 48.4426 36.1417 -99.2864 40.0097 10.7823 GPRESSAVG: 4480 -23.4595 -67.6153 -54.2265 -87.9959 48.7218 34.7386 -98.7695 38.9859 8.95915 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 4480 CPU: 27.2802, 0.0056851/step Wall: 27.2802, 0.00568511/step, 0.000505343 hours remaining, 238.230469 MB of memory in use. ENERGY: 4480 1183.1551 7758.7961 13213.0997 85.2216 -246680.9378 13603.4521 85.0158 0.0000 10521.9606 -200230.2369 60.4699 -210752.1975 -200159.7566 60.4422 84.2399 116.1345 784812.2850 11.2520 11.4071 PRESSURE: 4520 -114.133 2.89577 -21.2751 -15.5035 21.5209 56.54 -69.0623 6.76513 6.32154 GPRESSURE: 4520 -72.0128 9.39732 15.2316 46.3329 33.5507 87.6266 -64.8846 -34.0073 45.3899 PRESSAVG: 4520 -2.11825 -74.5338 -22.1735 -90.5357 -1.91043 70.9271 -62.7184 39.5147 -1.62553 GPRESSAVG: 4520 -2.43786 -74.7588 -24.6758 -88.2109 -2.60693 69.8734 -62.5334 45.6194 -0.0405022 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 4520 CPU: 27.5053, 0.00562831/step Wall: 27.5053, 0.00562831/step, 0.000437758 hours remaining, 238.230469 MB of memory in use. ENERGY: 4520 1202.6028 7711.2793 13193.7253 84.1355 -246561.9422 13514.9135 84.1378 0.0000 10561.6015 -200209.5465 60.6977 -210771.1480 -200139.3446 60.5981 -28.7635 2.3093 785067.2631 -1.8847 -1.6951 PRESSURE: 4560 -84.3582 -85.7325 30.5219 -108.288 62.6069 104.059 -11.2508 57.6872 -55.5338 GPRESSURE: 4560 -49.9649 -123.92 9.01204 -171.165 106.479 111.635 -32.0466 67.2576 -30.7599 PRESSAVG: 4560 -12.0236 -46.3604 -44.2677 -68.0408 23.107 113.162 -90.6285 55.9634 4.8414 GPRESSAVG: 4560 -11.8807 -47.4574 -45.6712 -65.3305 23.3402 114.601 -91.0536 52.8392 3.66937 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 4560 CPU: 27.7317, 0.00565903/step Wall: 27.7317, 0.00565902/step, 0.000377268 hours remaining, 238.230469 MB of memory in use. ENERGY: 4560 1197.8455 7737.8446 13197.3752 82.3730 -246593.1387 13545.8904 82.3812 0.0000 10546.0412 -200203.3877 60.6082 -210749.4288 -200134.1840 60.6712 -25.7617 8.5846 785043.3718 5.3083 5.0430 PRESSURE: 4600 7.75655 -138.395 -158.472 -145.84 -24.4017 -7.13962 -187.55 15.6077 173.872 GPRESSURE: 4600 64.8038 -70.6661 -108.34 -142.999 6.713 -54.2332 -137.799 23.1042 183.432 PRESSAVG: 4600 -29.7103 -77.6579 -20.4332 -90.3401 22.3313 65.6262 -56.1744 55.8141 -1.11641 GPRESSAVG: 4600 -30.9787 -76.0126 -18.0616 -96.4578 23.1419 66.5326 -58.1159 56.9376 -0.268369 TIMING: 4600 CPU: 27.9552, 0.0055892/step Wall: 27.9552, 0.00558921/step, 0.000310512 hours remaining, 238.230469 MB of memory in use. ENERGY: 4600 1167.8203 7802.0319 13210.7455 83.3100 -246561.2949 13506.8619 82.7703 0.0000 10539.7171 -200168.0379 60.5719 -210707.7550 -200098.4824 60.6378 52.4089 84.9828 784502.5347 -2.8318 -2.7017 PRESSURE: 4640 14.6114 -122.596 -64.0566 -117.94 81.241 19.5511 -84.4157 54.7447 28.3282 GPRESSURE: 4640 51.9333 -158.246 -87.1791 -106.501 117.73 62.8665 -91.9882 44.6775 49.3236 PRESSAVG: 4640 -19.1446 -97.5072 -76.2282 -98.7181 23.4348 18.888 -102.878 51.1005 -18.2383 GPRESSAVG: 4640 -17.7922 -96.8028 -78.1504 -93.9716 22.8174 17.0901 -100.167 50.4901 -19.4334 TIMING: 4640 CPU: 28.1809, 0.00564158/step Wall: 28.1809, 0.00564158/step, 0.000250737 hours remaining, 238.230469 MB of memory in use. ENERGY: 4640 1195.1702 7775.1015 13217.2549 86.6993 -246614.6925 13516.6889 78.7816 0.0000 10612.8569 -200132.1392 60.9922 -210744.9961 -200060.8276 60.8651 41.3935 72.9955 784130.6458 -4.6494 -4.8027 PRESSURE: 4680 -185.195 -51.2905 -204.506 -50.0342 -188.253 47.0133 -196.867 78.8802 -327.02 GPRESSURE: 4680 -149.325 -30.5989 -177.301 -56.3022 -143.607 71.3035 -227.499 44.531 -298.639 PRESSAVG: 4680 -18.369 -76.3232 -119.242 -71.8781 29.0263 64.7354 -118.863 102.429 10.4179 GPRESSAVG: 4680 -17.5008 -75.7304 -116.625 -74.7996 28.9386 67.5458 -122.025 100.689 10.1812 TIMING: 4680 CPU: 28.4061, 0.00563077/step Wall: 28.4061, 0.00563076/step, 0.000187692 hours remaining, 238.230469 MB of memory in use. ENERGY: 4680 1200.5516 7778.9664 13190.2372 84.4795 -246522.2598 13441.7603 78.3365 0.0000 10648.5236 -200099.4047 61.1972 -210747.9282 -200029.9476 61.0121 -233.4892 -197.1903 785152.7200 7.0251 7.2063 PRESSURE: 4720 40.0303 -49.3421 64.1387 -29.3196 107.4 7.27442 43.6918 2.56567 176.316 GPRESSURE: 4720 74.3381 -92.1494 77.6228 -83.7997 116.186 34.1479 16.5651 47.7829 221.42 PRESSAVG: 4720 -33.3421 -80.9689 -70.8986 -68.9916 24.3955 -2.4161 -72.3508 11.0295 1.77924 GPRESSAVG: 4720 -32.6516 -81.398 -71.2696 -63.85 22.5577 -4.61022 -74.0556 14.1129 2.33477 TIMING: 4720 CPU: 28.6319, 0.00564486/step Wall: 28.6319, 0.00564487/step, 0.000125441 hours remaining, 238.230469 MB of memory in use. ENERGY: 4720 1155.1410 7800.7457 13210.0803 91.3792 -246618.5691 13526.9843 82.5188 0.0000 10661.7246 -200089.9951 61.2731 -210751.7198 -200018.2205 61.1879 107.9153 137.3145 784662.8304 -2.3891 -2.5864 PRESSURE: 4760 -113.387 -66.6713 -29.8679 -58.2685 -189.77 42.3155 -84.0137 10.9522 -62.4623 GPRESSURE: 4760 -62.3977 -85.2432 -49.3843 -41.1476 -161.949 28.8658 -68.3163 48.3446 -24.1428 PRESSAVG: 4760 -0.0339124 -54.5036 -36.6486 -40.389 -43.4908 84.5112 -71.9274 62.6864 -7.92097 GPRESSAVG: 4760 -0.351235 -56.5052 -36.9411 -48.1038 -42.1795 82.582 -67.7779 64.1051 -8.34827 TIMING: 4760 CPU: 28.8616, 0.00574341/step Wall: 28.8616, 0.00574342/step, 6.38157e-05 hours remaining, 238.230469 MB of memory in use. ENERGY: 4760 1190.8616 7826.6346 13212.6316 82.5841 -246469.2568 13357.9573 79.9857 0.0000 10645.5068 -200073.0951 61.1799 -210718.6019 -200000.7688 61.1809 -121.8734 -82.8298 784482.8312 -17.1486 -16.9597 PRESSURE: 4800 2.12082 -81.0352 -8.72332 -80.8006 -26.62 16.2077 -63.9506 -22.5658 -212.848 GPRESSURE: 4800 30.8631 -90.226 -18.7174 -36.747 -7.29173 30.4125 -83.7236 -25.1708 -169.88 PRESSAVG: 4800 -9.55527 -71.9244 -16.5 -65.2997 36.9689 38.6434 -69.7443 4.26613 4.81276 GPRESSAVG: 4800 -9.45616 -69.7663 -19.6413 -59.771 35.7312 41.4365 -67.7218 -0.20293 5.95258 TIMING: 4800 CPU: 29.0845, 0.00557063/step Wall: 29.0845, 0.00557063/step, 0 hours remaining, 238.230469 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: 4800 1179.9158 7817.2597 13220.0975 83.5357 -246540.0301 13415.7222 83.0507 0.0000 10670.8113 -200069.6372 61.3253 -210740.4485 -199996.9551 61.1557 -79.1157 -48.7696 784833.0153 10.7421 10.7425 TCL: Setting parameter langevintemp to 67 TCL: Setting parameter langevinpistontemp to 67 TCL: Running for 600 steps PRESSURE: 4800 2.77588 -80.752 -7.62877 -80.5174 -24.944 16.0882 -62.8559 -22.6853 -213.336 GPRESSURE: 4800 30.9916 -90.0832 -18.6766 -36.6042 -7.24932 30.4623 -83.6826 -25.1211 -169.841 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4800 1179.9158 7817.2597 13220.0975 83.5357 -246540.0304 13415.7222 83.0507 0.0000 10670.5206 -200069.9282 61.3236 -210740.4488 -199998.7808 61.3236 -78.5012 -48.6995 784833.0153 -78.5012 -48.6995 PRESSURE: 4840 -40.6303 -61.8559 8.10221 -58.4295 69.9376 40.9752 -42.0715 7.36978 -17.7436 GPRESSURE: 4840 -21.6827 -32.8467 28.4632 -56.9451 107.934 46.6715 -100.469 7.10644 19.7089 PRESSAVG: 4840 -16.9975 -52.977 -3.65516 -53.8185 -7.70045 53.9508 -56.4462 19.1351 -4.0503 GPRESSAVG: 4840 -15.7134 -57.1911 -0.51778 -56.9761 -7.02828 54.1246 -62.6193 18.0821 -6.21349 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 4840 CPU: 29.32, 0.00557286/step Wall: 29.32, 0.00557286/step, 0.000866889 hours remaining, 238.230469 MB of memory in use. ENERGY: 4840 1200.2416 7830.0757 13200.8839 85.2825 -246632.3948 13526.0029 80.8250 0.0000 10669.1704 -200039.9127 61.3159 -210709.0831 -199969.3529 61.3688 3.8545 35.3202 784730.5834 -9.5827 -9.6517 PRESSURE: 4880 -105.076 37.3284 -69.8025 61.032 -207.091 51.021 -108.447 5.77178 -85.5165 GPRESSURE: 4880 -74.0977 29.7163 -56.4411 47.4639 -168.588 63.9515 -34.9387 -4.76179 -56.5373 PRESSAVG: 4880 8.11856 -76.9584 -39.3098 -66.2826 2.02665 37.4529 -87.9697 -1.51803 0.792739 GPRESSAVG: 4880 4.89241 -67.9047 -38.101 -66.7443 3.25394 35.8223 -83.1885 -0.976829 3.63997 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 4880 CPU: 29.5441, 0.00560194/step Wall: 29.5441, 0.00560194/step, 0.000809169 hours remaining, 238.230469 MB of memory in use. ENERGY: 4880 1192.6330 7831.6438 13208.1113 87.0662 -246503.1992 13399.9938 83.2394 0.0000 10702.0415 -199998.4702 61.5048 -210700.5117 -199927.4306 61.5364 -132.5613 -99.7412 784742.5652 3.6460 3.9288 PRESSURE: 4920 34.5894 -103.342 -59.3381 -67.5959 93.7049 180.281 -99.603 144.033 180.105 GPRESSURE: 4920 88.279 -140.162 -85.3462 -61.734 118.393 143.471 -109.233 124.334 207.994 PRESSAVG: 4920 8.00163 -52.2659 -34.2363 -16.7847 -5.87595 61.0134 -73.5693 16.1975 14.2628 GPRESSAVG: 4920 9.90622 -62.133 -37.6722 -12.8431 -6.86488 58.9179 -75.0977 20.4104 12.58 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 4920 CPU: 29.768, 0.0055989/step Wall: 29.768, 0.0055989/step, 0.00074652 hours remaining, 238.230469 MB of memory in use. ENERGY: 4920 1177.8063 7854.8256 13221.4910 81.4150 -246607.9218 13479.0944 84.6717 0.0000 10761.1928 -199947.4250 61.8447 -210708.6177 -199874.6822 61.5644 102.7999 138.2219 783922.4310 5.4628 5.2071 PRESSURE: 4960 91.1183 -43.7263 -64.929 -11.1845 -15.0034 94.779 -110.477 78.5246 66.4384 GPRESSURE: 4960 109.13 -89.1813 -56.2589 30.4817 27.1795 89.871 -126.824 65.5289 95.6566 PRESSAVG: 4960 2.47232 -111.966 -87.4685 -77.9405 6.63889 40.8435 -132.136 17.4169 -4.93436 GPRESSAVG: 4960 4.61195 -107.31 -85.585 -76.5223 5.36771 45.4968 -133.525 15.264 -5.67061 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 4960 CPU: 29.9923, 0.00560581/step Wall: 29.9923, 0.00560581/step, 0.000685155 hours remaining, 238.230469 MB of memory in use. ENERGY: 4960 1218.1553 7887.0873 13217.6411 93.1067 -246806.9718 13612.9692 83.0918 0.0000 10759.2137 -199935.7068 61.8333 -210694.9205 -199865.3790 61.9047 47.5178 77.3219 783575.7643 1.3923 1.4363 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 5000 WRITING COORDINATES TO RESTART FILE AT STEP 5000 FINISHED WRITING RESTART COORDINATES The last position output (seq=5000) takes 0.090 seconds, 238.230 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, 238.230 MB of memory in use PRESSURE: 5000 27.5035 -59.7735 -92.8865 -48.8052 0.177109 138.167 -131.378 142.976 -81.8189 GPRESSURE: 5000 24.2218 -80.8447 -71.8034 -60.046 17.7314 110.122 -117.629 170.202 -9.66701 PRESSAVG: 5000 10.3882 -67.5984 -10.1613 -46.5804 3.13209 13.5722 -52.5072 4.34475 15.2061 GPRESSAVG: 5000 6.99254 -68.1286 -8.51275 -50.883 5.0019 10.4348 -51.5078 9.09039 15.729 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 5000 CPU: 30.3118, 0.0079892/step Wall: 30.3118, 0.0079892/step, 0.000887688 hours remaining, 238.230469 MB of memory in use. ENERGY: 5000 1205.7575 7826.9847 13211.1810 83.3762 -246616.8393 13535.8444 81.1438 0.0000 10764.6728 -199907.8790 61.8647 -210672.5517 -199836.9676 61.9616 -18.0461 10.7620 783692.0616 9.5755 9.2411 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5000 PRESSURE: 5040 30.2413 -189.584 -167.228 -191.308 127.809 -27.8557 -204.816 4.38541 110.031 GPRESSURE: 5040 113.25 -199.754 -164.957 -176.367 119.318 -21.9933 -163.91 -8.79051 136.622 PRESSAVG: 5040 -37.1291 -66.9266 -98.9852 -64.2635 25.3549 41.5068 -133.757 56.4542 -5.53865 GPRESSAVG: 5040 -35.1971 -66.5561 -99.4521 -59.7135 22.9264 41.8629 -131.724 53.2462 -4.21327 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 5040 CPU: 30.5374, 0.00563876/step Wall: 30.5374, 0.00563876/step, 0.000563876 hours remaining, 238.230469 MB of memory in use. ENERGY: 5040 1188.0352 7876.8399 13177.0337 85.7453 -246611.2293 13529.6891 82.5114 0.0000 10800.2227 -199871.1520 62.0690 -210671.3746 -199799.3034 61.9297 89.3606 123.0634 783930.6784 -5.7709 -5.4946 PRESSURE: 5080 -20.5759 22.0204 6.91037 28.4481 3.31406 73.1807 -54.3647 128.985 51.6136 GPRESSURE: 5080 -13.8826 71.0343 18.3075 29.051 59.137 69.6577 -106.677 107.48 81.9909 PRESSAVG: 5080 -42.3261 -54.93 -69.9168 -52.5569 35.7994 5.17513 -122.584 50.9495 -0.694572 GPRESSAVG: 5080 -45.8477 -54.6907 -70.3456 -58.9297 39.5504 6.13927 -128.441 51.1605 -1.96479 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 5080 CPU: 30.7625, 0.0056268/step Wall: 30.7625, 0.0056268/step, 0.00050016 hours remaining, 238.230469 MB of memory in use. ENERGY: 5080 1199.8003 7861.9811 13200.5997 80.0053 -246644.9254 13537.5790 84.2359 0.0000 10810.0256 -199870.6986 62.1254 -210680.7242 -199796.4363 62.0761 11.4506 42.4151 783880.4849 -2.4071 -2.7540 PRESSURE: 5120 -135.17 -39.959 -102.514 -36.7176 -4.45614 102.96 -139.607 125.271 -20.2187 GPRESSURE: 5120 -74.211 -29.6103 -87.6423 -74.8853 -9.02016 100.989 -108.057 174.505 32.4285 PRESSAVG: 5120 -39.0353 -40.8706 -9.66668 -35.0339 30.3535 22.9977 -60.2832 63.3105 4.86645 GPRESSAVG: 5120 -36.1909 -39.155 -6.79898 -31.5749 26.4633 24.0835 -60.9273 60.5724 6.41384 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 5120 CPU: 30.9873, 0.00562117/step Wall: 30.9873, 0.00562117/step, 0.000437202 hours remaining, 238.230469 MB of memory in use. ENERGY: 5120 1197.8057 7850.7121 13200.3947 92.3085 -246763.3911 13651.9229 83.0871 0.0000 10828.5566 -199858.6035 62.2319 -210687.1601 -199785.1562 62.1637 -53.2815 -16.9342 784514.7580 -1.2718 -1.1046 PRESSURE: 5160 -59.4834 -136.648 17.4083 -128.96 -99.6121 -1.51812 -1.70225 -15.2471 -238.477 GPRESSURE: 5160 -40.5656 -124.764 -4.80548 -78.0135 -20.5926 5.56215 2.13188 16.3503 -247.128 PRESSAVG: 5160 -4.8516 -66.8466 -71.6515 -62.3557 -9.39209 61.866 -94.9352 59.804 14.5649 GPRESSAVG: 5160 -9.03343 -69.1051 -74.8621 -62.3298 -4.18464 59.1369 -90.4675 63.2696 12.5181 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 5160 CPU: 31.21, 0.00556839/step Wall: 31.21, 0.00556839/step, 0.000371226 hours remaining, 238.488281 MB of memory in use. ENERGY: 5160 1201.0806 7877.8746 13188.9214 86.4340 -246571.1510 13425.5837 75.3229 0.0000 10878.7246 -199837.2091 62.5202 -210715.9337 -199761.5210 62.1767 -132.5241 -102.7620 784502.8206 0.1071 -0.2333 PRESSURE: 5200 11.684 -16.4995 9.97609 17.8798 38.9341 47.757 -18.3535 -5.50116 39.7291 GPRESSURE: 5200 68.5882 -65.6634 -9.24011 22.7625 55.4875 24.0893 -20.4428 -13.9716 73.0345 PRESSAVG: 5200 -7.6783 -60.4767 -29.2463 -40.006 9.87629 117.44 -55.7015 82.3961 -13.0105 GPRESSAVG: 5200 -1.59608 -63.0822 -29.0576 -40.6659 2.46054 120.477 -53.0868 76.1783 -11.0688 TIMING: 5200 CPU: 31.436, 0.00564881/step Wall: 31.436, 0.00564881/step, 0.000313823 hours remaining, 238.488281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5200 1208.1893 7877.5567 13206.3995 87.7964 -246635.2496 13521.4909 81.4030 0.0000 10837.7518 -199814.6621 62.2847 -210652.4139 -199742.0033 62.3970 30.1157 65.7034 783890.7370 -3.6042 -3.4014 PRESSURE: 5240 -46.8673 -118.573 -153.502 -60.545 -144.724 109.372 -172.718 87.7313 -15.8321 GPRESSURE: 5240 -53.5384 -83.7425 -147.408 -60.7501 -71.02 127.269 -120.125 40.2067 14.1822 PRESSAVG: 5240 -53.2812 -65.1737 -13.3571 -18.9081 18.0768 82.2287 -34.5312 44.0506 -1.95407 GPRESSAVG: 5240 -57.6645 -59.6623 -12.5034 -19.4509 23.2818 79.5661 -37.8837 45.3446 -3.016 TIMING: 5240 CPU: 31.6611, 0.00562709/step Wall: 31.6611, 0.00562709/step, 0.000250093 hours remaining, 238.488281 MB of memory in use. ENERGY: 5240 1209.1005 7843.1309 13219.8884 81.0822 -246673.0080 13568.9267 85.6120 0.0000 10888.6471 -199776.6202 62.5772 -210665.2674 -199702.1408 62.3960 -69.1412 -36.7921 783847.5766 -12.3861 -12.4662 PRESSURE: 5280 -63.774 -35.1051 5.55808 33.7812 96.7379 61.3261 -6.61549 36.3675 107.371 GPRESSURE: 5280 19.9349 -46.2064 -33.3488 18.0477 94.525 96.8279 -91.6326 62.0226 128.046 PRESSAVG: 5280 31.3387 -54.7622 -57.9177 10.1346 -14.9855 70.8736 -75.2935 48.6168 6.71273 GPRESSAVG: 5280 33.3691 -58.3188 -61.2162 9.1691 -15.5238 73.4742 -77.7094 51.7837 5.0335 TIMING: 5280 CPU: 31.8875, 0.00565952/step Wall: 31.8875, 0.00565952/step, 0.000188651 hours remaining, 238.488281 MB of memory in use. ENERGY: 5280 1209.7881 7877.5679 13218.6990 84.5108 -246721.9609 13621.9198 85.0514 0.0000 10872.1055 -199752.3185 62.4821 -210624.4240 -199679.7806 62.5517 46.7784 80.8354 783722.4618 7.6887 7.6263 PRESSURE: 5320 169.644 -66.2645 -69.077 -21.6263 -70.0861 118.338 -67.2555 109.341 228.986 GPRESSURE: 5320 194.253 -20.407 -72.3195 -23.8858 5.0185 101.661 -20.5136 50.6233 230.52 PRESSAVG: 5320 9.8203 -53.0567 -55.1919 6.14005 -16.7488 58.9975 -61.2861 38.9279 -6.53391 GPRESSAVG: 5320 8.44557 -51.8079 -52.2879 8.45804 -16.5566 57.082 -54.3245 39.1482 -5.94464 TIMING: 5320 CPU: 32.1142, 0.00566846/step Wall: 32.1142, 0.00566846/step, 0.000125966 hours remaining, 238.488281 MB of memory in use. ENERGY: 5320 1222.8468 7961.4480 13204.8283 79.3673 -246926.4976 13710.5326 81.8887 0.0000 10937.4141 -199728.1717 62.8575 -210665.5859 -199653.9768 62.7753 109.5149 143.2640 783035.7414 -4.4875 -4.6852 PRESSURE: 5360 -196.513 -18.531 -21.7931 -9.5171 -86.2905 29.445 -13.0841 68.7966 -51.2378 GPRESSURE: 5360 -127.649 -59.8261 -30.1437 18.8122 -96.2304 34.5656 49.922 35.8082 -16.4094 PRESSAVG: 5360 1.6388 -75.0632 22.9423 -46.2506 6.37897 7.0738 25.1086 28.4422 -4.5257 GPRESSAVG: 5360 2.85208 -79.415 24.2359 -46.6155 5.4287 8.19362 22.6593 26.5629 -4.78054 TIMING: 5360 CPU: 32.3418, 0.00568906/step Wall: 32.3418, 0.00568905/step, 6.32117e-05 hours remaining, 238.488281 MB of memory in use. ENERGY: 5360 1206.3659 7910.1212 13199.7868 89.4958 -246447.8260 13324.8948 81.1152 0.0000 10932.1046 -199703.9418 62.8270 -210636.0464 -199629.1747 62.8379 -111.3472 -80.0963 783192.4532 1.1640 1.1667 PRESSURE: 5400 253.188 -57.0419 -48.0369 -72.281 211.436 -19.1983 -49.8133 32.8732 347.534 GPRESSURE: 5400 297.836 -25.7212 -83.38 -64.1863 287.189 -20.0484 -63.2216 85.4583 332.262 PRESSAVG: 5400 -1.34203 -25.0165 -59.5152 -31.3798 -0.327654 -9.31441 -55.5627 41.589 -4.05649 GPRESSAVG: 5400 -2.83858 -18.4573 -59.0695 -29.9695 1.48346 -8.22906 -60.2251 42.8982 -3.921 TIMING: 5400 CPU: 32.5681, 0.00565893/step Wall: 32.5681, 0.00565894/step, 0 hours remaining, 238.488281 MB of memory in use. ENERGY: 5400 1180.8139 7895.5871 13221.6845 83.2681 -246648.0575 13548.5100 78.7311 0.0000 10950.0806 -199689.3822 62.9303 -210639.4628 -199616.1605 62.7714 270.7193 305.7621 782452.3030 -1.9087 -1.7587 TCL: Setting parameter langevintemp to 68 TCL: Setting parameter langevinpistontemp to 68 TCL: Running for 600 steps PRESSURE: 5400 254.505 -57.9818 -47.6798 -73.221 211.925 -18.9923 -49.4564 33.0795 349.141 GPRESSURE: 5400 297.67 -25.7933 -83.2917 -64.2586 287.133 -20.1204 -63.1335 85.3866 332.321 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 5400 1180.8139 7895.5871 13221.6845 83.2681 -246648.0571 13548.5099 78.7311 0.0000 10949.7838 -199689.6787 62.9286 -210639.4625 -199616.1362 62.9286 271.8570 305.7078 782452.3030 271.8570 305.7078 PRESSURE: 5440 -156.023 -8.14657 58.9704 -34.4663 -145.297 24.3528 60.6688 44.8065 -191.569 GPRESSURE: 5440 -83.3918 -23.1628 32.9933 -81.2628 -148.593 -3.37172 20.742 39.1225 -157.04 PRESSAVG: 5440 -43.5812 -28.5722 -49.018 -49.3943 44.9711 44.4572 -47.6666 80.2458 5.66591 GPRESSAVG: 5440 -42.514 -33.0566 -49.0587 -51.4024 44.671 40.4908 -45.394 78.8547 4.70927 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 5440 CPU: 32.8072, 0.00567261/step Wall: 32.8072, 0.00567261/step, 0.000882405 hours remaining, 238.488281 MB of memory in use. ENERGY: 5440 1218.9003 7933.4293 13229.1231 85.1888 -246437.0378 13256.2348 78.4158 0.0000 10952.9647 -199682.7811 62.9468 -210635.7457 -199609.3272 62.9914 -164.2963 -129.6751 783543.4412 2.3519 2.2888 PRESSURE: 5480 14.2444 -37.172 5.87298 -44.0861 22.5745 157.609 -30.3206 159.038 248.302 GPRESSURE: 5480 21.5366 -29.9204 15.9545 -81.4864 60.9794 161.724 25.5244 87.4952 303.848 PRESSAVG: 5480 -10.708 -6.7328 -50.1321 -27.4212 12.0065 51.4302 -67.8918 63.0578 9.38073 GPRESSAVG: 5480 -10.4547 -8.91202 -56.7646 -29.3159 8.3043 56.7153 -64.3766 62.2071 13.4217 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 5480 CPU: 33.0338, 0.00566402/step Wall: 33.0338, 0.00566402/step, 0.000818136 hours remaining, 238.488281 MB of memory in use. ENERGY: 5480 1201.7719 7918.9895 13218.9383 96.2823 -246699.6708 13511.6255 78.9949 0.0000 11016.8836 -199656.1849 63.3142 -210673.0684 -199581.7550 63.0536 95.0404 128.7881 782757.7893 3.5598 3.7571 PRESSURE: 5520 -60.0036 -22.1994 27.5975 -24.7063 143.666 85.611 2.22443 79.6521 120.507 GPRESSURE: 5520 -6.67047 -29.5218 7.6217 -6.85026 167.183 83.5292 -20.0302 115.496 128.294 PRESSAVG: 5520 -65.4753 -45.2072 17.0515 -47.1081 43.3846 44.2646 -16.2971 41.5339 -10.2606 GPRESSAVG: 5520 -65.4959 -41.1839 20.3696 -48.6469 46.7828 39.326 -19.0997 43.3749 -13.2849 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 5520 CPU: 33.2606, 0.00567068/step Wall: 33.2606, 0.00567068/step, 0.000756091 hours remaining, 238.488281 MB of memory in use. ENERGY: 5520 1220.4090 7941.2436 13195.7378 84.0861 -246574.4309 13460.6755 81.0753 0.0000 10968.5356 -199622.6678 63.0363 -210591.2034 -199548.9166 63.0981 68.0565 96.2687 783230.6087 -10.7838 -10.6660 PRESSURE: 5560 -74.9588 -21.4887 -17.9396 -25.4613 53.8465 -10.7564 -22.9264 -41.2443 -219.965 GPRESSURE: 5560 -24.1199 18.2685 -2.79406 -20.221 62.1372 2.94327 -33.8024 -25.0254 -179.742 PRESSAVG: 5560 -40.4564 1.73838 -48.9766 -4.16684 84.3918 45.1565 -62.4349 28.9624 -8.30138 GPRESSAVG: 5560 -37.5528 -0.62937 -43.487 -2.83066 82.0301 49.1078 -60.6668 26.4856 -8.89711 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 5560 CPU: 33.4879, 0.00568158/step Wall: 33.4879, 0.00568158/step, 0.000694415 hours remaining, 238.488281 MB of memory in use. ENERGY: 5560 1232.6780 7950.5176 13228.8541 89.8604 -246614.6931 13419.9888 86.0124 0.0000 11021.4584 -199585.3234 63.3405 -210606.7818 -199510.3377 63.1619 -80.3592 -47.2417 782631.7940 11.8780 11.8601 PRESSURE: 5600 -50.7115 -13.8301 -20.1698 -22.1231 -152.055 139.704 2.41618 85.4211 207.463 GPRESSURE: 5600 -26.2104 -30.8024 0.322083 -16.1229 -116.715 195.95 -5.01805 15.3092 245.788 PRESSAVG: 5600 51.1027 7.14494 -24.0023 2.73163 -24.0323 98.9877 -18.7643 63.051 8.0507 GPRESSAVG: 5600 48.9244 8.83901 -27.401 4.80975 -22.0272 93.4699 -21.3354 68.6179 7.61787 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 5600 CPU: 33.715, 0.0056777/step Wall: 33.715, 0.0056777/step, 0.000630856 hours remaining, 238.488281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5600 1228.6243 7925.3127 13224.0508 85.2868 -246514.6567 13331.5299 86.8386 0.0000 11057.4929 -199575.5208 63.5476 -210633.0136 -199500.4871 63.4230 1.5653 34.2877 782520.7277 11.7070 11.5050 PRESSURE: 5640 -96.8206 -10.6874 -96.5542 -7.52918 -137.971 56.704 -66.9216 -9.20876 -136.656 GPRESSURE: 5640 -41.2806 -12.4619 -74.7731 -27.7427 -99.0494 43.3667 -92.1849 -1.43302 -126.881 PRESSAVG: 5640 -18.6875 -11.1957 -77.3507 -12.6488 -34.1992 65.6425 -50.3883 2.69859 -3.21503 GPRESSAVG: 5640 -17.3016 -12.7021 -77.7494 -12.4507 -35.2156 67.2765 -49.6967 -1.71701 -3.84311 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 5640 CPU: 33.9405, 0.00563738/step Wall: 33.9405, 0.00563738/step, 0.000563738 hours remaining, 238.574219 MB of memory in use. ENERGY: 5640 1220.8768 7959.4562 13208.8804 89.6938 -246459.0146 13300.0063 81.7280 0.0000 11071.1937 -199527.1795 63.6263 -210598.3732 -199452.2728 63.5747 -123.8159 -89.0703 782823.3182 -18.7006 -18.7868 PRESSURE: 5680 -67.4437 -19.8694 -13.3416 -14.5437 -84.0269 135.776 -12.8733 90.4828 -82.995 GPRESSURE: 5680 -26.0657 -21.4546 19.0783 -35.2957 -38.7415 105.803 -104.681 110.669 -71.6223 PRESSAVG: 5680 54.3101 -11.1358 -89.577 -7.77322 -14.7767 99.4146 -75.0169 40.9281 -16.3824 GPRESSAVG: 5680 52.0305 -9.16176 -88.2275 -9.85851 -13.3607 101.135 -76.4912 43.1337 -15.0306 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 5680 CPU: 34.1686, 0.00570354/step Wall: 34.1686, 0.00570353/step, 0.000506981 hours remaining, 238.574219 MB of memory in use. ENERGY: 5680 1228.3377 8022.0394 13235.4829 84.3566 -246634.5871 13458.7165 77.4945 0.0000 11022.1762 -199505.9833 63.3446 -210528.1595 -199432.4355 63.5761 -78.1552 -45.4765 782355.7153 7.7170 7.8797 PRESSURE: 5720 -182.693 -107.477 -29.0974 -93.9268 -110.175 14.0085 -29.5417 47.3945 8.02269 GPRESSURE: 5720 -131.029 -76.5711 10.5237 -79.5567 -64.1543 -14.9972 -24.6121 76.2493 14.5209 PRESSAVG: 5720 2.39142 -81.3128 -26.9627 -71.7395 -19.2751 71.4506 -30.2308 64.6166 -3.0596 GPRESSAVG: 5720 3.21589 -78.1971 -28.2202 -71.9785 -20.0102 68.1928 -32.1188 66.4763 -2.78745 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 5720 CPU: 34.395, 0.0056602/step Wall: 34.395, 0.0056602/step, 0.000440238 hours remaining, 238.574219 MB of memory in use. ENERGY: 5720 1238.4078 8018.0936 13229.1527 82.0425 -246643.2789 13410.5307 82.5537 0.0000 11095.6053 -199486.8926 63.7666 -210582.4979 -199411.1733 63.6850 -94.9484 -60.2210 782837.0052 -6.6478 -6.5272 PRESSURE: 5760 24.3797 -19.285 -7.13209 -18.161 102.949 50.7808 9.92517 104.153 -306.456 GPRESSURE: 5760 61.4337 -74.0794 -10.0633 27.9616 141.826 105.498 33.1182 53.6377 -276.533 PRESSAVG: 5760 -27.4133 -66.1911 -43.759 -61.7778 22.8914 43.6106 -37.6799 82.4789 -7.01016 GPRESSAVG: 5760 -26.5911 -71.3271 -41.0941 -60.5609 21.8786 44.0464 -34.1412 77.853 -6.72437 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 5760 CPU: 34.6224, 0.00568393/step Wall: 34.6224, 0.00568393/step, 0.000378929 hours remaining, 238.574219 MB of memory in use. ENERGY: 5760 1226.6588 7994.7335 13225.5143 86.6921 -246677.6920 13483.6679 83.5007 0.0000 11093.3664 -199483.5582 63.7537 -210576.9247 -199408.1537 63.7882 -59.7091 -24.4245 782464.9400 -3.8440 -3.8123 PRESSURE: 5800 104.377 -69.1509 -25.3106 -55.5801 158.254 -71.4618 -43.2627 -13.6017 223.848 GPRESSURE: 5800 148.924 -28.4786 -23.67 -54.2525 201.233 -84.095 -104.444 16.8467 232.191 PRESSAVG: 5800 -22.4534 -61.8021 -13.252 -50.453 28.4171 -26.3629 -4.29558 29.8976 5.00458 GPRESSAVG: 5800 -24.1319 -58.1638 -14.0633 -45.4597 28.8238 -26.4293 -4.19909 29.9606 6.22085 TIMING: 5800 CPU: 34.8501, 0.00569414/step Wall: 34.8501, 0.00569414/step, 0.000316341 hours remaining, 238.574219 MB of memory in use. ENERGY: 5800 1240.9448 8007.0239 13224.0930 82.9470 -246799.5621 13629.5476 86.1274 0.0000 11064.3268 -199464.5517 63.5868 -210528.8785 -199388.8613 63.7280 162.1595 194.1160 781745.1149 3.6561 3.6376 PRESSURE: 5840 -13.408 -76.3121 12.0147 -71.4858 -77.6812 5.73252 -35.234 47.9781 -45.6917 GPRESSURE: 5840 15.9518 -39.572 -6.1184 -107.403 -36.0053 12.7649 37.8136 124.434 -17.876 PRESSAVG: 5840 5.20504 -40.2028 -17.0763 -28.0842 -23.3931 13.2359 -47.3119 65.4252 -7.9624 GPRESSAVG: 5840 5.29727 -42.0192 -18.1406 -36.281 -22.5856 15.4896 -46.0875 71.7254 -8.43367 TIMING: 5840 CPU: 35.077, 0.00567163/step Wall: 35.077, 0.00567163/step, 0.000252073 hours remaining, 238.578125 MB of memory in use. ENERGY: 5840 1223.1652 8016.3997 13212.2163 86.5611 -246713.2006 13471.2883 82.8691 0.0000 11149.3993 -199471.3016 64.0758 -210620.7009 -199394.2625 63.8826 -45.5936 -12.6432 781650.6159 -8.7168 -8.5740 PRESSURE: 5880 -8.23898 7.45712 123.349 -3.22781 17.8593 64.9806 50.6185 94.64 93.8698 GPRESSURE: 5880 46.059 26.4419 142.748 1.88401 49.1016 52.468 48.0757 47.1492 100.729 PRESSAVG: 5880 1.49314 -57.8109 109.312 -63.9165 37.2688 84.7245 45.1816 118.548 0.0412303 GPRESSAVG: 5880 2.29708 -54.3993 110.9 -61.8481 35.9715 83.7895 39.5539 108.678 0.282734 TIMING: 5880 CPU: 35.3028, 0.00564378/step Wall: 35.3028, 0.00564378/step, 0.000188126 hours remaining, 238.578125 MB of memory in use. ENERGY: 5880 1228.8600 8011.9367 13229.1988 78.8337 -246515.7628 13295.0688 83.2325 0.0000 11113.3974 -199475.2348 63.8688 -210588.6322 -199399.2688 63.9525 34.4967 65.2966 781725.6385 12.9344 12.8504 PRESSURE: 5920 -12.9645 -34.0516 82.5482 -48.3937 240.597 -127.493 -9.29956 -103.358 125.788 GPRESSURE: 5920 12.299 -52.2582 88.6778 -42.0849 287.381 -102.359 -78.4258 -87.8075 160.844 PRESSAVG: 5920 -21.8687 0.107513 75.3481 -13.4235 6.86633 15.3242 -5.37074 41.7285 -11.0811 GPRESSAVG: 5920 -20.8879 -9.27961 74.4383 -13.1112 7.15956 13.8476 -0.590443 46.4012 -11.9289 TIMING: 5920 CPU: 35.5287, 0.00564958/step Wall: 35.5287, 0.00564958/step, 0.000125546 hours remaining, 238.578125 MB of memory in use. ENERGY: 5920 1234.5660 7956.4085 13212.4687 88.3517 -246637.6317 13470.5592 79.4080 0.0000 11142.6410 -199453.2286 64.0369 -210595.8696 -199376.3923 63.8818 117.8069 153.5078 780998.8284 -8.6945 -8.5524 PRESSURE: 5960 29.5537 -121.195 66.2362 -111.648 -148.301 146.553 -16.6776 111.726 -72.7357 GPRESSURE: 5960 6.3741 -99.6393 86.8275 -120.73 -62.9921 181.791 -22.7575 142.984 -40.415 PRESSAVG: 5960 -1.09721 -33.6377 57.3238 -36.6854 48.1208 49.6019 -30.6399 43.582 12.1473 GPRESSAVG: 5960 -4.58577 -24.5636 53.728 -36.619 47.6521 50.295 -31.439 44.6699 14.3306 TIMING: 5960 CPU: 35.7543, 0.00563848/step Wall: 35.7543, 0.00563848/step, 6.26498e-05 hours remaining, 238.578125 MB of memory in use. ENERGY: 5960 1207.4696 7997.5698 13226.2797 89.8437 -246504.9446 13304.8232 85.2274 0.0000 11160.8658 -199432.8654 64.1416 -210593.7313 -199356.7172 64.1196 -63.8277 -32.3443 781687.6912 19.7237 19.1323 PRESSURE: 6000 -69.8687 4.10863 -37.8175 25.4271 71.0276 4.65708 -113.055 -53.0244 212.569 GPRESSURE: 6000 -13.2109 79.7121 -44.3142 12.6612 108.458 -12.849 -54.0617 -6.85651 216.093 PRESSAVG: 6000 -9.65518 -73.2748 29.3726 -56.1981 -8.3886 111.886 -49.9005 62.6907 -0.616877 GPRESSAVG: 6000 -7.5048 -80.7944 33.9966 -57.2141 -7.99735 111.665 -48.6714 60.1756 -2.81684 TIMING: 6000 CPU: 35.9832, 0.00572247/step Wall: 35.9832, 0.00572246/step, 0 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: 6000 1217.8122 8009.0077 13217.2806 87.1777 -246574.5589 13372.8603 82.1714 0.0000 11174.4164 -199413.8326 64.2195 -210588.2490 -199333.9550 64.0866 71.2427 103.7801 781550.2507 -6.2202 -6.1063 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 6000 WRITING COORDINATES TO RESTART FILE AT STEP 6000 FINISHED WRITING RESTART COORDINATES The last position output (seq=6000) takes 0.030 seconds, 238.578 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 6000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 69 TCL: Setting parameter langevinpistontemp to 69 TCL: Running for 600 steps PRESSURE: 6000 -69.6015 4.92224 -36.6204 26.2408 70.1973 6.52931 -111.859 -51.1521 212.66 GPRESSURE: 6000 -13.1791 79.8452 -44.3229 12.7944 108.669 -12.7837 -54.0708 -6.79113 216.302 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6000 1217.8122 8009.0077 13217.2806 87.1777 -246574.5588 13372.8603 82.1714 0.0000 11174.1186 -199414.1304 64.2178 -210588.2490 -199336.9746 64.2178 71.0851 103.9304 781550.2507 71.0851 103.9304 PRESSURE: 6040 -117.979 24.4118 50.878 52.3961 -78.4199 232.062 6.25849 181.158 -187.475 GPRESSURE: 6040 -76.2661 -54.6499 45.5742 20.6108 -16.7912 196.121 21.4961 176.625 -196.115 PRESSAVG: 6040 11.9865 -74.0791 -18.1858 -46.0998 5.61724 86.701 -76.5205 30.1214 6.2846 GPRESSAVG: 6040 10.9169 -68.9897 -20.7783 -39.7744 8.17332 85.8343 -77.5973 30.6639 3.99299 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6040 CPU: 36.2627, 0.00571809/step Wall: 36.2627, 0.00571809/step, 0.000889481 hours remaining, 238.578125 MB of memory in use. ENERGY: 6040 1246.6025 8029.2201 13210.1708 87.6166 -246668.4784 13392.4029 78.1580 0.0000 11211.3063 -199413.0012 64.4315 -210624.3075 -199336.7523 64.2354 -127.9579 -96.3909 781096.7502 7.9628 7.6944 PRESSURE: 6080 -42.242 -0.824414 26.5318 10.4072 68.9401 46.7356 8.67196 4.82757 6.09442 GPRESSURE: 6080 -2.62149 7.58596 41.8902 23.9775 89.8587 37.0064 -12.0658 53.9387 47.5866 PRESSAVG: 6080 -10.0492 -7.95847 10.2026 10.9637 -10.0495 129.29 -17.8662 81.4172 -18.7203 GPRESSAVG: 6080 -5.83526 -9.39946 10.3297 6.95058 -14.357 128.023 -15.5859 79.9551 -18.2262 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6080 CPU: 36.4906, 0.00569739/step Wall: 36.4906, 0.0056974/step, 0.000822957 hours remaining, 238.578125 MB of memory in use. ENERGY: 6080 1218.9972 8017.9714 13233.1428 83.6050 -246606.3933 13379.9600 81.9308 0.0000 11219.8715 -199370.9147 64.4808 -210590.7861 -199292.7619 64.3460 10.9308 44.9412 781089.9808 -12.9397 -12.8062 PRESSURE: 6120 -183.49 -20.1762 -33.5102 -9.14038 -237.35 158.115 -25.7107 138.963 -291.108 GPRESSURE: 6120 -153.425 -10.0526 -4.60268 -50.873 -179.718 160.142 -6.79105 127.295 -284.95 PRESSAVG: 6120 -21.2372 -28.6437 -20.9889 -18.6691 27.1762 52.7482 -28.0617 28.0257 8.43173 GPRESSAVG: 6120 -24.1288 -28.8058 -23.3609 -17.332 27.011 53.7364 -31.3612 31.0402 11.0805 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6120 CPU: 36.7161, 0.00563883/step Wall: 36.7161, 0.00563883/step, 0.000751843 hours remaining, 238.578125 MB of memory in use. ENERGY: 6120 1230.0650 8010.7004 13237.5303 82.3915 -246397.2510 13184.3245 81.6563 0.0000 11227.0427 -199343.5404 64.5220 -210570.5830 -199266.6345 64.4988 -237.3157 -206.0310 781018.5716 4.7902 4.6542 PRESSURE: 6160 -32.1926 -54.9186 21.1522 -51.3179 -37.6978 -19.6832 32.2016 -31.3943 -23.2098 GPRESSURE: 6160 6.23496 -11.2191 47.1042 -23.7409 -30.812 -44.1181 16.5599 -19.9755 35.3388 PRESSAVG: 6160 -44.6458 -29.3875 -10.1335 -21.088 46.882 77.1455 2.65769 65.0218 -14.0653 GPRESSAVG: 6160 -43.0364 -30.7796 -8.31651 -20.9232 45.2879 78.6639 5.65522 62.0539 -13.4314 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6160 CPU: 36.9436, 0.00568626/step Wall: 36.9436, 0.00568627/step, 0.000694988 hours remaining, 238.578125 MB of memory in use. ENERGY: 6160 1221.9050 8058.9359 13242.2207 79.0434 -246530.1523 13298.5810 85.6747 0.0000 11226.1191 -199317.6724 64.5167 -210543.7915 -199239.5762 64.5900 -31.0334 3.5873 780484.5192 -3.9430 -3.7266 PRESSURE: 6200 -277.293 23.8042 56.2073 38.6338 -126.401 -21.4006 64.9701 8.63402 -157.546 GPRESSURE: 6200 -234.82 -33.1219 59.6275 39.5619 -81.1262 -22.7683 68.1607 20.2835 -151.908 PRESSAVG: 6200 -18.1647 -35.2302 3.63361 -26.1045 -3.31858 36.1547 16.2293 48.9886 3.71277 GPRESSAVG: 6200 -18.4776 -38.8493 5.10838 -25.178 -1.44425 37.3206 17.7899 51.3118 1.4549 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6200 CPU: 37.1729, 0.00573243/step Wall: 37.1729, 0.00573243/step, 0.000636937 hours remaining, 238.578125 MB of memory in use. ENERGY: 6200 1236.8930 8041.7389 13220.7099 86.3927 -246411.4721 13193.0387 83.9279 0.0000 11226.4065 -199322.3644 64.5183 -210548.7709 -199244.6191 64.6258 -187.0798 -155.9512 780949.5114 -5.9235 -6.1557 PRESSURE: 6240 -90.1314 -43.2091 84.0591 -34.9464 186.84 -15.7532 71.0794 1.47907 -73.728 GPRESSURE: 6240 -18.7903 -20.4548 71.538 -2.81011 183.018 -31.8441 41.0754 18.2805 -30.0357 PRESSAVG: 6240 24.7108 -16.7547 49.1419 -3.98081 -7.30161 -13.2808 40.7413 11.8042 0.0696152 GPRESSAVG: 6240 24.8687 -10.8084 47.2559 -6.33066 -8.13136 -15.1705 36.0036 7.77052 1.32 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6240 CPU: 37.4019, 0.00572636/step Wall: 37.4019, 0.00572636/step, 0.000572636 hours remaining, 238.578125 MB of memory in use. ENERGY: 6240 1247.5193 8089.0526 13231.2569 87.6598 -246772.9606 13470.7369 80.9608 0.0000 11293.5744 -199272.1999 64.9043 -210565.7743 -199196.7529 64.7435 7.6602 44.7305 780675.9324 5.8263 6.0191 PRESSURE: 6280 -9.27877 60.7833 -24.6705 61.7316 -109.331 -99.0447 -67.61 -102.669 89.324 GPRESSURE: 6280 7.72119 65.2973 -1.08705 42.1289 -82.1488 -31.945 -89.1458 -107.535 138.948 PRESSAVG: 6280 -22.2278 -35.6894 25.7163 -33.7838 45.6721 30.4248 1.75631 40.7344 1.53893 GPRESSAVG: 6280 -24.0275 -39.1991 22.4351 -32.2926 47.2951 29.8351 5.76243 46.5726 1.66651 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6280 CPU: 37.629, 0.0056766/step Wall: 37.629, 0.0056766/step, 0.000504587 hours remaining, 238.578125 MB of memory in use. ENERGY: 6280 1231.9011 8039.3816 13235.0931 89.3531 -246750.9408 13526.1985 82.2591 0.0000 11296.9630 -199249.7911 64.9238 -210546.7541 -199170.8584 64.8913 -9.7619 21.5069 781108.9845 8.3277 8.3114 PRESSURE: 6320 -39.3527 -140.165 141.594 -131.011 107.105 163.707 61.9603 154.252 52.7015 GPRESSURE: 6320 5.55244 -149.232 149.364 -109.943 127.767 113.903 83.2635 167.572 84.8576 PRESSAVG: 6320 4.06687 -36.2862 54.2179 -30.7402 -3.71308 59.0189 -8.69731 47.9986 5.9451 GPRESSAVG: 6320 5.61848 -31.6904 59.0468 -29.8294 -5.81735 61.4033 -15.1151 46.37 5.42851 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6320 CPU: 37.8542, 0.00563099/step Wall: 37.8542, 0.00563099/step, 0.000437966 hours remaining, 238.578125 MB of memory in use. ENERGY: 6320 1235.2535 8020.7041 13243.3286 85.0617 -246690.4625 13470.6305 83.6618 0.0000 11333.7126 -199218.1095 65.1350 -210551.8221 -199139.4171 65.0041 40.1512 72.7255 781034.5298 2.0996 1.7432 PRESSURE: 6360 -0.552395 10.7513 95.2511 24.0842 22.34 59.5707 31.8779 51.5918 -45.7573 GPRESSURE: 6360 26.5526 -6.85545 130.155 9.58869 55.759 81.7933 10.5996 55.7374 -10.282 PRESSAVG: 6360 3.86708 -21.3538 67.4162 -11.5419 -14.351 80.0081 -8.24344 73.0091 3.85521 GPRESSAVG: 6360 4.24146 -23.6462 67.5928 -16.2345 -13.5016 78.409 -1.81385 72.2374 2.55103 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6360 CPU: 38.0801, 0.00564723/step Wall: 38.0801, 0.00564723/step, 0.000376482 hours remaining, 238.578125 MB of memory in use. ENERGY: 6360 1248.5255 8028.0880 13215.3616 89.3265 -246523.9651 13322.0328 78.7505 0.0000 11367.9028 -199173.9773 65.3315 -210541.8801 -199094.2929 65.0378 -7.9899 24.0098 781232.3857 -2.2096 -2.2364 PRESSURE: 6400 -143.626 44.3013 46.1716 57.8739 87.6681 101.019 18.5952 63.9282 -17.2574 GPRESSURE: 6400 -101.32 67.441 33.7979 65.4176 108.684 100.427 -19.5447 48.7982 20.8949 PRESSAVG: 6400 5.18955 -69.0421 11.8683 -51.4504 8.38993 56.6152 -36.087 27.9753 11.5422 GPRESSAVG: 6400 3.96426 -66.5332 10.0734 -52.9438 8.20557 57.9434 -39.801 31.8076 12.3813 TIMING: 6400 CPU: 38.3074, 0.00568124/step Wall: 38.3074, 0.00568123/step, 0.000315624 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: 6400 1214.8854 8070.8165 13239.5460 86.5853 -246457.1865 13220.5819 79.7505 0.0000 11378.3884 -199166.6326 65.3918 -210545.0210 -199083.5866 65.2153 -24.4050 9.4197 781220.4812 8.3739 8.1837 PRESSURE: 6440 77.1044 3.40511 -13.6697 12.8105 7.62416 1.74066 -9.59664 -31.8859 139.4 GPRESSURE: 6440 113.468 14.2275 -48.1294 9.71987 26.2083 52.7587 -5.37698 -37.1246 185.348 PRESSAVG: 6440 -31.1486 6.31535 -22.5263 16.2471 21.7677 89.1779 -31.2311 59.961 -5.26637 GPRESSAVG: 6440 -31.806 3.49947 -22.9196 18.5124 23.3532 89 -33.3685 58.731 -6.53334 TIMING: 6440 CPU: 38.5348, 0.00568475/step Wall: 38.5348, 0.00568476/step, 0.000252656 hours remaining, 238.578125 MB of memory in use. ENERGY: 6440 1214.4496 8105.8551 13244.2714 90.2760 -246571.2864 13347.9658 83.7108 0.0000 11360.9650 -199123.7927 65.2916 -210484.7577 -199045.1173 65.3767 74.7096 108.3417 780534.2536 -4.8824 -4.9954 PRESSURE: 6480 -83.3215 0.191887 -58.1144 6.29356 -4.10473 178.638 -34.27 115.842 4.9513 GPRESSURE: 6480 -65.7976 19.8728 -67.0029 -27.8919 58.6815 160.809 -44.5241 135.014 17.4422 PRESSAVG: 6480 -38.1973 -70.5742 -16.2997 -63.4526 42.0851 152.036 -3.71811 102.649 0.598429 GPRESSAVG: 6480 -35.9118 -64.7057 -17.2892 -63.3702 40.1156 150.782 -0.495527 97.6597 0.464189 TIMING: 6480 CPU: 38.7625, 0.00569304/step Wall: 38.7625, 0.00569303/step, 0.000189768 hours remaining, 238.578125 MB of memory in use. ENERGY: 6480 1241.4707 8141.6487 13211.8136 84.7206 -246605.6981 13340.0313 84.7794 0.0000 11358.7560 -199142.4777 65.2789 -210501.2337 -199064.4011 65.4056 -27.4916 3.4420 780670.3232 1.4954 1.5560 PRESSURE: 6520 -60.7835 -51.7653 -125.488 -30.3989 62.6747 71.726 -86.6536 28.9081 25.4375 GPRESSURE: 6520 -60.5946 -72.8123 -138.024 -31.1855 133.498 62.9662 -69.898 65.7623 58.2875 PRESSAVG: 6520 -43.2211 -67.1791 -86.6553 -53.5498 31.7143 123.506 -51.0477 71.0151 -5.79528 GPRESSAVG: 6520 -45.4901 -74.5465 -88.0155 -55.4166 33.8063 123.173 -47.6887 76.0104 -5.88126 TIMING: 6520 CPU: 38.9884, 0.00564733/step Wall: 38.9884, 0.00564733/step, 0.000125496 hours remaining, 238.578125 MB of memory in use. ENERGY: 6520 1248.2246 8063.9133 13222.8095 84.9652 -246583.3876 13354.7325 84.8470 0.0000 11417.2927 -199106.6028 65.6153 -210523.8956 -199029.0018 65.4706 9.1096 43.7303 780444.5003 -5.7674 -5.8550 PRESSURE: 6560 -46.0848 -15.3406 -107.088 7.36234 -54.0377 153.845 -85.8401 130.35 -136.656 GPRESSURE: 6560 -2.61198 -4.03429 -112.435 31.3436 -10.6779 130.234 -97.6596 116.549 -129.566 PRESSAVG: 6560 -6.95764 -60.4401 -58.7488 -38.6217 13.5555 97.2255 -27.869 60.2218 -1.39274 GPRESSAVG: 6560 -7.52862 -57.4488 -55.1305 -32.5852 14.5563 95.9851 -38.1867 55.9799 -2.4446 TIMING: 6560 CPU: 39.2135, 0.00562702/step Wall: 39.2135, 0.00562702/step, 6.25224e-05 hours remaining, 238.578125 MB of memory in use. ENERGY: 6560 1258.1344 8106.7888 13224.7170 86.1005 -246520.3439 13217.0386 83.0216 0.0000 11449.2362 -199095.3069 65.7989 -210544.5430 -199018.0400 65.5426 -78.9260 -47.6186 780579.4419 1.7350 1.5277 PRESSURE: 6600 110.303 -50.906 36.8698 -29.428 5.10091 100.11 24.1468 108.558 -134.049 GPRESSURE: 6600 123.76 -51.5513 27.6146 -94.2262 41.6956 98.9403 16.0869 64.472 -72.1345 PRESSAVG: 6600 -2.68645 -42.1675 -76.2793 -22.5604 -0.550885 57.5227 -76.2039 55.5174 1.9929 GPRESSAVG: 6600 -2.26404 -46.4526 -77.8935 -25.5077 -2.99238 57.9985 -66.3029 58.0253 4.46318 TIMING: 6600 CPU: 39.4379, 0.00561085/step Wall: 39.4379, 0.00561085/step, 0 hours remaining, 238.578125 MB of memory in use. ENERGY: 6600 1257.3013 8049.3998 13231.9833 88.4475 -246553.0406 13381.5251 81.3390 0.0000 11383.6955 -199079.3491 65.4223 -210463.0446 -199001.1897 65.6120 -6.2151 31.1071 780244.3874 -0.4148 -0.2644 TCL: Setting parameter langevintemp to 70 TCL: Setting parameter langevinpistontemp to 70 TCL: Running for 600 steps PRESSURE: 6600 110.017 -52.2386 36.2603 -30.7606 4.99147 99.4579 23.5374 107.906 -131.794 GPRESSURE: 6600 123.769 -51.5726 27.6114 -94.2477 41.6153 98.9071 16.0838 64.439 -72.1282 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 6600 1257.3013 8049.3998 13231.9833 88.4475 -246553.0409 13381.5250 81.3390 0.0000 11383.3917 -199079.6533 65.4205 -210463.0450 -199001.6327 65.4205 -5.5953 31.0852 780244.3874 -5.5953 31.0852 PRESSURE: 6640 -122.89 -98.7666 -60.4018 -79.6771 -24.261 -0.308095 -69.043 2.01948 -103.921 GPRESSURE: 6640 -95.2348 -119.873 -48.9927 -28.8191 9.07928 -8.13468 -37.1965 6.64576 -65.0937 PRESSAVG: 6640 -31.3787 -64.2961 -36.1229 -41.1558 69.276 29.2808 -40.6274 29.2661 -2.93344 GPRESSAVG: 6640 -31.2094 -58.4696 -34.5432 -39.2195 70.4576 27.692 -40.3368 29.0685 -4.77035 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6640 CPU: 39.6787, 0.00571212/step Wall: 39.6787, 0.00571212/step, 0.000888551 hours remaining, 238.578125 MB of memory in use. ENERGY: 6640 1253.1725 8081.3637 13245.3347 86.1360 -246476.5815 13180.2349 79.2637 0.0000 11494.5105 -199056.5653 66.0591 -210551.0758 -198978.4445 65.7406 -83.6909 -50.4164 780759.4207 11.6546 11.4926 PRESSURE: 6680 -48.2083 -58.9501 99.3759 -43.3781 15.8915 61.3274 92.668 5.75082 40.8124 GPRESSURE: 6680 26.1172 -132.689 86.6049 -45.973 64.2265 56.9499 107.657 2.89562 25.2527 PRESSAVG: 6680 17.0169 -31.8955 -3.98398 -16.6759 -28.0605 43.5581 -8.97221 15.3805 3.63513 GPRESSAVG: 6680 17.7249 -38.1046 -1.4053 -20.3918 -29.5987 45.3617 -13.292 14.1885 4.52575 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6680 CPU: 39.9046, 0.00564776/step Wall: 39.9046, 0.00564776/step, 0.000815788 hours remaining, 238.578125 MB of memory in use. ENERGY: 6680 1238.3569 8049.3187 13258.0508 85.6618 -246686.2611 13465.8821 78.8430 0.0000 11474.9636 -199035.1841 65.9468 -210510.1477 -198955.3622 65.8005 2.8319 38.5321 780457.5982 -2.4695 -2.4494 PRESSURE: 6720 -6.73767 -67.3708 -10.4624 -38.6816 -146.136 15.3131 -31.144 -43.0854 -202.539 GPRESSURE: 6720 28.6069 -36.2365 -2.00045 -39.0982 -85.4969 -8.46909 -34.4173 -85.5753 -206.562 PRESSAVG: 6720 17.4503 -77.6576 -11.762 -54.3016 -2.3661 54.0604 -26.6846 -7.53241 -2.77612 GPRESSAVG: 6720 17.9072 -70.7771 -15.1771 -52.3631 -2.35143 52.6407 -25.5806 -6.00134 -4.66723 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6720 CPU: 40.1317, 0.00567881/step Wall: 40.1317, 0.00567881/step, 0.000757174 hours remaining, 238.578125 MB of memory in use. ENERGY: 6720 1226.1814 8144.8928 13252.4397 91.1283 -246436.7827 13164.2348 81.6535 0.0000 11456.2798 -199019.9723 65.8394 -210476.2521 -198941.8176 65.9305 -118.4707 -87.8175 780908.4694 4.1027 3.6295 PRESSURE: 6760 -92.1228 -98.7092 -54.5514 -74.8337 231.158 111.454 -75.0927 50.9192 167.348 GPRESSURE: 6760 -20.8302 -151.582 -77.762 -97.5022 245.877 115.314 -32.6163 11.4417 183.966 PRESSAVG: 6760 12.6847 -57.1009 -5.13975 -30.6727 12.7885 65.464 -25.4575 7.31474 0.987996 GPRESSAVG: 6760 12.1007 -61.2232 -3.52292 -30.5498 13.6568 64.0633 -29.1811 9.97204 1.04911 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6760 CPU: 40.3578, 0.00565199/step Wall: 40.3578, 0.005652/step, 0.000690799 hours remaining, 238.578125 MB of memory in use. ENERGY: 6760 1239.1843 8094.4762 13237.8589 86.7126 -246707.6247 13480.5348 80.8267 0.0000 11502.7771 -198985.2541 66.1066 -210488.0312 -198904.7968 65.8940 102.1278 136.3379 780180.7251 8.8204 8.9355 PRESSURE: 6800 -68.4958 -91.2632 24.3001 -54.7733 -107.784 -32.3995 2.68982 -93.5311 -118.586 GPRESSURE: 6800 -65.1042 -111.181 7.66431 1.40806 -59.8841 -10.54 26.9534 -40.5221 -68.5916 PRESSAVG: 6800 -0.664223 -66.5509 -26.5 -36.2147 -2.00316 84.6533 -43.585 28.4203 -8.7464 GPRESSAVG: 6800 -1.78582 -62.8057 -26.4129 -36.133 -3.41215 90.8592 -38.7081 20.7387 -6.42028 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6800 CPU: 40.586, 0.00570335/step Wall: 40.586, 0.00570335/step, 0.000633706 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: 6800 1255.4684 8097.6019 13239.8487 86.8650 -246420.6128 13209.3670 78.6060 0.0000 11510.9324 -198941.9234 66.1535 -210452.8558 -198862.9795 66.0720 -98.2888 -64.5266 780776.0236 -3.8046 -3.8727 PRESSURE: 6840 -22.4858 40.8994 -26.2363 72.3967 -28.3772 178.321 -75.9428 129.629 -104.194 GPRESSURE: 6840 36.3904 21.8453 -13.9348 15.7324 -33.9779 212.353 -43.6588 85.135 -60.6571 PRESSAVG: 6840 37.5971 -86.8695 11.8137 -51.8056 -18.6406 113.465 -22.6216 49.4069 13.8084 GPRESSAVG: 6840 36.2186 -90.4748 9.06101 -50.6367 -15.9755 111.609 -23.5421 55.9087 12.3846 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6840 CPU: 40.811, 0.00562741/step Wall: 40.811, 0.00562741/step, 0.000562741 hours remaining, 238.578125 MB of memory in use. ENERGY: 6840 1260.9857 8085.7110 13263.3042 89.3248 -246574.8859 13309.6684 79.0597 0.0000 11566.0956 -198920.7365 66.4705 -210486.8321 -198840.8589 66.3374 -51.6856 -19.4149 779942.7648 10.9216 10.8759 PRESSURE: 6880 4.51889 -91.0752 -75.9204 -54.3513 9.47383 35.907 -122.988 27.5304 98.9376 GPRESSURE: 6880 14.5921 -70.8298 -99.0541 -42.5513 91.1467 41.958 -76.7512 56.026 101.37 PRESSAVG: 6880 12.9622 -53.7558 -9.00156 -22.9782 3.68096 101.145 -63.1266 76.2387 0.637538 GPRESSAVG: 6880 12.8868 -50.8825 -6.50085 -25.3725 1.70856 104.028 -66.5807 75.5124 2.57184 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6880 CPU: 41.037, 0.00564785/step Wall: 41.037, 0.00564785/step, 0.000502031 hours remaining, 238.578125 MB of memory in use. ENERGY: 6880 1239.8101 8132.8487 13256.9187 88.1434 -246717.7388 13480.5162 84.4248 0.0000 11521.3391 -198913.7378 66.2133 -210435.0769 -198835.4083 66.3911 37.6435 69.0361 779825.4894 5.7602 5.7224 PRESSURE: 6920 -347.273 -117.787 74.0738 -85.6972 85.9542 29.5386 45.0988 29.3694 -16.5825 GPRESSURE: 6920 -247.174 -162.057 49.5832 -89.2394 60.7236 47.482 55.8107 -15.0613 19.1818 PRESSAVG: 6920 1.80275 -106.848 2.52729 -67.8291 22.7249 71.5523 -37.0661 75.7514 2.89015 GPRESSAVG: 6920 3.77845 -108.792 -0.169393 -67.2063 23.377 69.5994 -34.028 74.1384 0.276967 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6920 CPU: 41.263, 0.00565022/step Wall: 41.263, 0.00565022/step, 0.000439461 hours remaining, 238.578125 MB of memory in use. ENERGY: 6920 1264.0918 8109.6822 13242.5694 94.4785 -246489.0698 13256.5831 81.6305 0.0000 11563.8644 -198876.1700 66.4577 -210440.0344 -198794.1959 66.2947 -92.6339 -55.7562 780418.5762 9.1393 9.1441 PRESSURE: 6960 126.972 -102.344 -39.1348 -70.4487 153.671 60.2815 -61.5603 41.9499 260.886 GPRESSURE: 6960 117.072 -86.9611 -19.5331 -44.7377 243.444 102.068 -101.352 13.4787 279.871 PRESSAVG: 6960 -51.4411 -47.2762 2.82069 -15.8074 39.5683 46.0052 -19.242 40.9549 -0.647139 GPRESSAVG: 6960 -55.211 -46.1093 3.97363 -13.6517 41.4477 48.3632 -17.8426 38.1754 1.45288 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6960 CPU: 41.4868, 0.00559452/step Wall: 41.4868, 0.00559452/step, 0.000372968 hours remaining, 238.578125 MB of memory in use. ENERGY: 6960 1255.4454 8114.1124 13233.6947 82.8152 -246772.9351 13534.6158 81.1638 0.0000 11640.0644 -198831.0233 66.8956 -210471.0877 -198750.0347 66.5787 180.5097 213.4623 779440.4642 -4.1733 -4.1035 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 7000 WRITING COORDINATES TO RESTART FILE AT STEP 7000 FINISHED WRITING RESTART COORDINATES The last position output (seq=7000) takes 0.023 seconds, 238.578 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 7000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7000 -203.382 -167.547 -66.3383 -127.858 -109.543 133.518 -65.1018 54.3946 -314.615 GPRESSURE: 7000 -170.371 -181.75 -29.6661 -136.609 -78.4521 147.138 -23.744 70.0573 -276.667 PRESSAVG: 7000 -32.4297 -108.232 1.88378 -72.7234 39.7276 104.202 -10.9771 50.5634 15.7763 GPRESSAVG: 7000 -31.9234 -107.069 0.184101 -70.9564 39.1901 99.5878 -14.8373 56.5062 14.9534 TIMING: 7000 CPU: 41.7431, 0.00640764/step Wall: 41.7431, 0.00640764/step, 0.00035598 hours remaining, 238.578125 MB of memory in use. ENERGY: 7000 1237.8359 8168.4605 13251.5624 87.1900 -246229.6111 13019.7531 83.3913 0.0000 11569.0910 -198812.3270 66.4877 -210381.4180 -198731.0217 66.7538 -209.1801 -175.1633 780902.4319 7.6914 7.4067 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7000 PRESSURE: 7040 -62.7221 -23.9438 67.4947 9.51806 -14.1822 53.5717 75.1339 -60.6481 33.317 GPRESSURE: 7040 -25.7729 -1.28096 45.0811 24.5247 50.6502 69.7818 83.8905 -20.9051 26.9036 PRESSAVG: 7040 -55.4502 -78.3081 27.4302 -39.4023 45.087 87.1438 37.5886 -16.8834 -7.24857 GPRESSAVG: 7040 -53.4359 -79.6377 28.8692 -42.798 44.6745 88.6016 37.8771 -16.5546 -8.5092 TIMING: 7040 CPU: 41.9689, 0.00564503/step Wall: 41.9689, 0.00564503/step, 0.00025089 hours remaining, 238.578125 MB of memory in use. ENERGY: 7040 1229.4543 8195.1857 13219.4579 90.9289 -246381.0725 13147.9679 87.2881 0.0000 11611.0116 -198799.7780 66.7286 -210410.7896 -198720.5053 66.6888 -14.5291 17.2603 780444.2109 -5.8706 -5.7569 PRESSURE: 7080 -50.369 -63.9556 79.4006 -40.1489 -76.6123 64.4448 72.5884 26.1248 -101.405 GPRESSURE: 7080 13.863 -76.3245 117.069 -32.3943 -51.7171 103.636 32.2586 -41.6164 -91.5492 PRESSAVG: 7080 -50.6687 -29.7878 -0.779125 -0.313292 28.8232 120.858 -3.13628 37.8733 -0.479895 GPRESSAVG: 7080 -50.9808 -32.1163 3.24552 0.77249 26.2338 122.798 -2.33156 35.7591 1.82168 TIMING: 7080 CPU: 42.1953, 0.0056622/step Wall: 42.1953, 0.0056622/step, 0.00018874 hours remaining, 238.578125 MB of memory in use. ENERGY: 7080 1268.5904 8136.4603 13237.5796 83.4603 -246397.3997 13183.2743 84.7068 0.0000 11648.6954 -198754.6326 66.9452 -210403.3281 -198675.6882 66.8929 -76.1286 -43.1344 780844.0661 -7.4418 -7.6418 PRESSURE: 7120 115.831 29.1958 -132.876 41.432 18.2395 -33.6252 -162.883 -6.55696 54.3697 GPRESSURE: 7120 119.854 55.6882 -120.015 13.1912 83.9541 -18.555 -171.866 34.7721 86.2303 PRESSAVG: 7120 -24.0235 -32.4535 9.70062 -16.6694 47.9805 43.128 -11.1818 40.6806 -5.17935 GPRESSAVG: 7120 -25.0416 -26.2051 4.75097 -18.9981 48.3184 40.9502 -14.5766 39.86 -4.54639 TIMING: 7120 CPU: 42.4209, 0.00563906/step Wall: 42.4209, 0.00563906/step, 0.000125312 hours remaining, 238.578125 MB of memory in use. ENERGY: 7120 1273.2501 8166.7699 13246.3606 90.7653 -246750.9690 13466.5390 79.1951 0.0000 11693.6907 -198734.3981 67.2038 -210428.0889 -198649.8531 66.9547 62.8135 96.6795 779945.8449 6.2592 6.2435 PRESSURE: 7160 -92.9236 -89.6223 61.7286 -104.094 -19.8885 -2.91703 23.4808 32.6637 -30.0031 GPRESSURE: 7160 -48.0393 -95.891 41.5054 -42.3723 2.76726 5.61386 24.6755 26.6027 3.74239 PRESSAVG: 7160 -48.4608 -0.307727 3.17308 -2.49535 32.9072 -11.9356 -30.8789 23.1634 -4.07502 GPRESSAVG: 7160 -48.7911 -4.10614 4.99341 -2.46952 34.1923 -12.771 -30.1734 22.54 -5.31345 TIMING: 7160 CPU: 42.6449, 0.00559908/step Wall: 42.6449, 0.00559908/step, 6.2212e-05 hours remaining, 238.578125 MB of memory in use. ENERGY: 7160 1252.5233 8178.2738 13252.0943 91.6317 -246242.6762 13008.1367 81.0636 0.0000 11656.8012 -198722.1516 66.9918 -210378.9528 -198642.5091 66.9444 -47.6050 -13.8432 780574.7334 -6.5429 -6.6374 PRESSURE: 7200 -127.819 84.443 88.7681 57.3013 -123.001 -19.6811 80.1959 17.7287 -304.231 GPRESSURE: 7200 -69.5496 58.0136 67.2317 64.778 -92.5819 6.28378 108.894 13.4256 -288.301 PRESSAVG: 7200 -23.5944 15.9957 5.47344 -4.56797 32.7428 29.1456 -20.374 70.6499 13.2319 GPRESSAVG: 7200 -21.5721 14.6525 5.13161 -0.853626 31.4796 29.9652 -17.6784 73.5978 12.9223 TIMING: 7200 CPU: 42.8696, 0.00561931/step Wall: 42.8696, 0.00561932/step, 0 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: 7200 1268.3086 8189.7557 13229.1734 96.8507 -246443.1937 13203.6444 81.5545 0.0000 11664.4397 -198709.4667 67.0357 -210373.9064 -198627.0666 67.0760 -185.0172 -150.1442 780244.2231 7.4601 7.6099 TCL: Setting parameter langevintemp to 71 TCL: Setting parameter langevinpistontemp to 71 TCL: Running for 600 steps PRESSURE: 7200 -130.069 85.2983 90.769 58.1564 -122.922 -19.1626 82.1966 18.2472 -303.021 GPRESSURE: 7200 -69.5148 57.9372 67.2477 64.7014 -92.463 6.38112 108.91 13.523 -288.031 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7200 1268.3086 8189.7557 13229.1734 96.8507 -246443.1937 13203.6444 81.5545 0.0000 11664.1356 -198709.7707 67.0339 -210373.9063 -198629.6953 67.0339 -185.3375 -150.0029 780244.2231 -185.3375 -150.0029 PRESSURE: 7240 68.8504 -82.6229 -16.4668 -101.371 2.87637 97.8721 -3.11926 94.0264 1.40071 GPRESSURE: 7240 100.613 -41.2734 -70.8088 -108.79 33.3296 64.2048 -39.1327 148.333 41.2035 PRESSAVG: 7240 12.2651 4.75201 -17.6199 -20.4656 -15.5809 60.5693 -14.3147 79.3662 -20.9548 GPRESSAVG: 7240 11.6834 7.10133 -20.1546 -23.2943 -14.4756 63.0141 -11.9568 80.9239 -22.2245 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 7240 CPU: 43.1075, 0.00563686/step Wall: 43.1075, 0.00563686/step, 0.000876845 hours remaining, 238.578125 MB of memory in use. ENERGY: 7240 1268.3576 8196.6033 13259.8886 92.2000 -246598.8639 13333.5386 86.5022 0.0000 11650.8529 -198710.9208 66.9576 -210361.7737 -198630.0678 67.1153 24.3758 58.3821 780114.4327 -8.0902 -8.3389 PRESSURE: 7280 -218.798 -16.0146 -70.772 -21.9486 -171.079 213.842 -86.2836 184.881 -141.612 GPRESSURE: 7280 -179.108 -3.43061 -97.162 -73.7234 -130.309 216.532 -34.5469 158.258 -112.291 PRESSAVG: 7280 -40.7986 -9.26949 -47.6738 -22.663 62.5929 110.753 -47.0964 95.6083 2.37119 GPRESSAVG: 7280 -41.1177 -8.89757 -45.3603 -20.1818 61.345 112.182 -53.2507 89.6783 4.38608 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 7280 CPU: 43.3336, 0.00565025/step Wall: 43.3336, 0.00565024/step, 0.000816146 hours remaining, 238.578125 MB of memory in use. ENERGY: 7280 1263.3410 8211.5701 13242.5692 86.0996 -246439.7013 13172.3747 88.4447 0.0000 11710.1869 -198665.1151 67.2986 -210375.3019 -198584.6419 67.0978 -177.1629 -140.5693 780012.5224 8.0552 8.2044 PRESSURE: 7320 -8.99416 -41.4129 91.5689 -40.9653 182.22 39.9882 54.7463 -22.9389 120.896 GPRESSURE: 7320 26.7238 -43.9119 43.1286 -1.67783 224.279 24.9137 14.9859 26.4948 135.97 PRESSAVG: 7320 -64.7334 -74.177 27.0948 -75.8295 70.4706 60.6936 -2.61659 11.5188 1.12229 GPRESSAVG: 7320 -67.5813 -74.6337 26.6353 -76.4948 71.915 55.0253 -1.16919 19.4318 1.78959 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 7320 CPU: 43.5601, 0.00566331/step Wall: 43.5601, 0.0056633/step, 0.000755107 hours remaining, 238.578125 MB of memory in use. ENERGY: 7320 1261.1212 8207.8896 13264.3828 85.1232 -246615.7159 13393.5171 84.1057 0.0000 11679.6668 -198639.9095 67.1232 -210319.5763 -198559.3651 67.2086 98.0406 128.9908 780287.0319 2.2865 2.0411 PRESSURE: 7360 -296.172 -85.5591 -18.5705 -94.1223 -31.1416 57.8845 -48.2941 32.9409 -111.858 GPRESSURE: 7360 -253.003 -43.9925 3.3855 -123.487 7.38187 57.3711 -35.6358 96.1346 -82.6656 PRESSAVG: 7360 -47.3908 -23.3517 2.20516 -26.5037 49.3191 107.765 -30.2025 60.9797 -0.257758 GPRESSAVG: 7360 -44.2223 -24.1349 0.981357 -24.3775 49.7044 112.118 -23.2468 56.0123 -3.78479 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 7360 CPU: 43.7847, 0.0056164/step Wall: 43.7847, 0.0056164/step, 0.000686449 hours remaining, 238.578125 MB of memory in use. ENERGY: 7360 1255.9276 8213.0429 13253.7071 86.8085 -246514.4800 13250.6953 81.6702 0.0000 11753.4886 -198619.1398 67.5475 -210372.6283 -198537.5032 67.3462 -146.3906 -109.4288 780372.7260 0.5568 0.5658 PRESSURE: 7400 -44.3501 4.60463 29.257 -0.112397 42.1754 94.2633 10.4265 78.2486 -23.5448 GPRESSURE: 7400 -22.2419 53.648 -33.1891 -15.4652 108.821 74.2824 -45.6009 54.0057 -15.301 PRESSAVG: 7400 -64.3678 -27.7617 -9.94342 -34.5719 86.2622 12.6947 -32.8166 -4.29097 -2.9422 GPRESSAVG: 7400 -63.9433 -24.0364 -6.5918 -42.3425 83.9957 12.9004 -38.307 -2.44267 -0.57853 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 7400 CPU: 44.0086, 0.00559651/step Wall: 44.0086, 0.00559651/step, 0.000621835 hours remaining, 238.578125 MB of memory in use. ENERGY: 7400 1274.5694 8193.3863 13269.4328 82.8673 -246636.8400 13415.0558 80.7860 0.0000 11742.2101 -198578.5323 67.4826 -210320.7424 -198497.8758 67.5892 -8.5732 23.7593 780074.3492 6.3174 6.4913 PRESSURE: 7440 -90.924 -71.6742 -122.282 -63.1462 -1.44533 23.5167 -131.558 7.69584 -31.1601 GPRESSURE: 7440 -69.1862 -54.4401 -85.5712 -85.07 41.6171 -21.0648 -122.173 18.7605 0.0944392 PRESSAVG: 7440 -43.0295 -45.0134 -1.39775 -43.0383 49.9579 42.3349 -13.6641 24.8547 -1.6817 GPRESSAVG: 7440 -45.1919 -48.1272 -1.83721 -38.1816 53.257 39.6165 -12.2914 25.0211 -3.45436 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 7440 CPU: 44.2343, 0.00564296/step Wall: 44.2343, 0.00564295/step, 0.000564295 hours remaining, 238.578125 MB of memory in use. ENERGY: 7440 1279.5035 8180.4420 13269.0840 87.1323 -246431.6023 13200.4521 78.8225 0.0000 11782.7671 -198553.3988 67.7157 -210336.1659 -198469.2172 67.6334 -41.1764 -9.1582 780253.9333 1.7489 1.5369 PRESSURE: 7480 -110.076 -188.566 90.3902 -159.211 -11.8094 -10.2 67.6635 -14.5355 125.411 GPRESSURE: 7480 -74.0729 -172.229 37.8334 -114.037 30.7771 6.79408 124.891 10.9623 146.79 PRESSAVG: 7480 -11.0641 -45.94 47.294 -24.3075 5.83428 41.7809 26.3506 31.1917 -0.731159 GPRESSAVG: 7480 -11.9521 -49.1014 44.2166 -22.3176 5.00804 43.9306 27.914 30.4141 0.531142 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 7480 CPU: 44.4581, 0.00559523/step Wall: 44.4581, 0.00559523/step, 0.000497354 hours remaining, 238.578125 MB of memory in use. ENERGY: 7480 1263.6135 8242.9270 13270.5200 88.6965 -246509.1693 13266.2305 81.2746 0.0000 11756.2516 -198539.6554 67.5633 -210295.9070 -198458.8742 67.7018 1.1751 34.4982 779506.8755 -1.9870 -2.1376 PRESSURE: 7520 33.9888 -44.7357 17.8733 -12.8553 40.0903 52.7556 -33.0427 46.3946 -119.219 GPRESSURE: 7520 83.1586 -112.067 34.002 29.3606 45.4982 95.0571 -65.3347 5.22058 -80.116 PRESSAVG: 7520 4.19266 -86.8403 51.374 -55.9469 5.40684 16.9563 14.985 10.0077 -0.468201 GPRESSAVG: 7520 2.88144 -83.0994 53.0435 -56.5818 4.59129 16.4594 12.6604 8.47433 0.68065 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 7520 CPU: 44.6828, 0.00561786/step Wall: 44.6828, 0.00561786/step, 0.000436945 hours remaining, 238.578125 MB of memory in use. ENERGY: 7520 1255.1233 8230.2392 13223.2658 89.2970 -246673.3121 13458.9158 81.7902 0.0000 11827.3251 -198507.3558 67.9718 -210334.6809 -198422.6583 67.8145 -15.0465 16.1803 779321.5981 3.0438 2.7178 PRESSURE: 7560 -5.92121 -4.74306 20.2524 24.3775 12.5463 -2.47454 -45.0838 -15.1245 133.246 GPRESSURE: 7560 12.606 -36.5839 23.9341 55.524 97.6994 -35.962 -44.9811 -12.495 126.479 PRESSAVG: 7560 -38.2654 -31.94 -37.9146 -3.32265 58.8495 -23.4393 -94.7131 -31.827 -7.74119 GPRESSAVG: 7560 -34.9402 -34.3428 -38.0485 -1.57541 57.3732 -24.433 -92.9152 -30.5701 -9.47987 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 7560 CPU: 44.9098, 0.00567391/step Wall: 44.9098, 0.00567391/step, 0.000378261 hours remaining, 238.578125 MB of memory in use. ENERGY: 7560 1251.3021 8258.9880 13236.1638 87.6504 -246565.7184 13299.7134 84.9899 0.0000 11890.9752 -198455.9357 68.3376 -210346.9109 -198372.5457 67.9293 46.6235 78.9281 779670.7334 4.2810 4.3177 PRESSURE: 7600 -5.91016 -86.312 -54.0895 -64.8651 8.42281 78.4227 -107.248 58.1221 315.654 GPRESSURE: 7600 67.3785 -49.8646 -41.9673 -129.416 12.0775 89.148 -67.9474 90.4673 336.879 PRESSAVG: 7600 -22.0736 -85.8443 4.40211 -61.4117 30.0211 61.8721 -62.3693 48.9498 0.843571 GPRESSAVG: 7600 -25.9432 -83.4401 4.56863 -62.8962 32.3506 61.5159 -62.7442 47.9481 2.13755 TIMING: 7600 CPU: 45.1374, 0.00568908/step Wall: 45.1374, 0.00568909/step, 0.00031606 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: 7600 1251.6053 8284.8306 13263.7776 87.3427 -246702.8458 13389.0509 85.3990 0.0000 11911.3799 -198429.4597 68.4549 -210340.8396 -198345.8831 68.1072 106.0556 138.7785 779207.0818 2.9303 2.8483 PRESSURE: 7640 18.5068 -118.183 77.6165 -99.5937 70.1719 105.503 47.2424 78.1375 -135.895 GPRESSURE: 7640 21.055 -148.492 53.2525 -82.9181 133.695 107.847 43.75 89.9157 -110.811 PRESSAVG: 7640 -26.0704 -100.238 41.3785 -79.1823 40.3073 79.6845 -1.40413 55.5991 -6.54566 GPRESSAVG: 7640 -23.7498 -98.7914 44.0409 -83.6445 38.4909 80.3814 -1.08426 57.5737 -7.17271 TIMING: 7640 CPU: 45.3659, 0.00571438/step Wall: 45.3659, 0.00571438/step, 0.000253972 hours remaining, 238.578125 MB of memory in use. ENERGY: 7640 1301.5659 8240.9864 13258.3378 87.7978 -246519.5490 13275.3801 79.8817 0.0000 11846.2056 -198429.3938 68.0803 -210275.5994 -198349.2716 68.0433 -15.7387 14.6467 779268.8214 2.5637 2.5228 PRESSURE: 7680 52.6608 -1.96527 -31.5181 20.8731 143.484 59.6315 -25.3787 15.846 108.392 GPRESSURE: 7680 136.481 -15.9903 -2.00629 38.8728 137.348 65.7382 -58.8964 63.3419 132.973 PRESSAVG: 7680 -5.73684 -70.7979 -50.1305 -46.3871 9.53215 111.714 -55.732 69.8313 12.6925 GPRESSAVG: 7680 -5.73487 -78.4087 -51.8983 -38.6047 8.62406 111.464 -54.698 73.9781 13.8331 TIMING: 7680 CPU: 45.593, 0.00567691/step Wall: 45.593, 0.0056769/step, 0.00018923 hours remaining, 238.578125 MB of memory in use. ENERGY: 7680 1272.5583 8278.4501 13242.2064 93.7250 -246469.4094 13287.9928 81.8208 0.0000 11825.9721 -198386.6838 67.9640 -210212.6559 -198306.0268 68.1776 101.5124 135.6008 778967.8476 5.4960 5.5741 PRESSURE: 7720 -133.579 -7.72664 -166.377 -5.16886 -38.2988 41.9211 -174.18 6.11915 -66.6211 GPRESSURE: 7720 -112.87 10.7627 -181.739 -52.0808 12.5349 7.24146 -113.72 20.0298 -38.0734 PRESSAVG: 7720 -48.7694 -14.4556 -85.9452 -3.39602 40.9072 77.7581 -83.3928 37.9111 -5.0363 GPRESSAVG: 7720 -50.6635 -7.69042 -89.8873 -9.38341 41.8711 78.8516 -84.5975 29.6267 -4.52663 TIMING: 7720 CPU: 45.8196, 0.0056657/step Wall: 45.8196, 0.00566571/step, 0.000125905 hours remaining, 238.578125 MB of memory in use. ENERGY: 7720 1251.8088 8343.8130 13250.8551 83.6910 -246469.1597 13161.3562 84.0770 0.0000 11914.0367 -198379.5219 68.4701 -210293.5587 -198295.8691 68.3157 -79.4997 -46.1363 779265.9998 -4.2995 -4.4397 PRESSURE: 7760 -40.2314 -55.0891 131.132 -56.4465 20.8867 48.259 97.0511 18.6813 60.5126 GPRESSURE: 7760 49.1387 -68.5186 136.523 -32.1878 24.8593 48.095 45.2923 57.5275 72.7357 PRESSAVG: 7760 -6.47983 -30.0455 3.13063 -32.8015 36.3844 72.1602 -25.4524 39.5458 11.6992 GPRESSAVG: 7760 -4.43929 -31.489 8.99902 -38.9829 36.2955 74.1288 -31.373 44.5888 9.86278 TIMING: 7760 CPU: 46.0476, 0.00570012/step Wall: 46.0476, 0.00570012/step, 6.33347e-05 hours remaining, 238.578125 MB of memory in use. ENERGY: 7760 1264.3404 8273.4435 13249.4607 89.5676 -246355.4457 13144.3369 89.6363 0.0000 11859.5570 -198385.1034 68.1570 -210244.6604 -198303.2749 68.2435 13.7226 48.9113 779803.8331 13.8679 13.9063 PRESSURE: 7800 -33.1287 32.1381 -42.8654 33.8345 -207.233 157.131 -85.1243 119.491 80.3203 GPRESSURE: 7800 -35.4054 -7.30588 -68.9208 62.6989 -161.786 153.22 -85.8176 64.636 130.104 PRESSAVG: 7800 -21.3387 -0.971197 3.74644 0.784908 24.4257 82.3614 -30.904 46.2839 4.63462 GPRESSAVG: 7800 -21.171 -1.5782 -0.542134 7.79585 24.7456 78.5147 -22.6124 43.5815 3.74026 TIMING: 7800 CPU: 46.2753, 0.00569056/step Wall: 46.2753, 0.00569056/step, 0 hours remaining, 238.578125 MB of memory in use. ENERGY: 7800 1260.7917 8338.8159 13237.5442 82.4448 -246514.2619 13202.8883 89.4242 0.0000 11915.9939 -198386.3590 68.4814 -210302.3529 -198303.3130 68.3229 -53.3470 -22.3625 779504.4446 2.5739 2.4383 TCL: Setting parameter langevintemp to 72 TCL: Setting parameter langevinpistontemp to 72 TCL: Running for 600 steps PRESSURE: 7800 -31.4855 33.3554 -43.4531 35.0519 -209.01 158.357 -85.7118 120.718 81.3687 GPRESSURE: 7800 -35.3604 -7.36972 -69.086 62.6352 -161.93 153.289 -85.9827 64.7056 130.134 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 7800 1260.7917 8338.8159 13237.5442 82.4448 -246514.2619 13202.8883 89.4242 0.0000 11915.6807 -198386.6721 68.4796 -210302.3528 -198303.3399 68.4796 -53.0421 -22.3854 779504.4446 -53.0421 -22.3854 PRESSURE: 7840 -20.6138 -62.2632 -16.3877 -57.6988 -76.128 -68.5527 -39.3275 -72.5244 45.2912 GPRESSURE: 7840 7.16177 -44.526 -22.5231 -58.4231 -24.2401 -46.09 -74.8951 -51.8665 73.6071 PRESSAVG: 7840 -1.19727 -34.9295 -38.0217 -29.2021 17.5211 52.1202 -77.3471 34.646 3.93914 GPRESSAVG: 7840 -2.76788 -36.1003 -36.081 -27.0642 18.8353 54.6675 -79.7934 40.0099 5.4513 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 7840 CPU: 46.5144, 0.00566102/step Wall: 46.5144, 0.00566101/step, 0.000880602 hours remaining, 238.578125 MB of memory in use. ENERGY: 7840 1264.2874 8287.9912 13257.7506 87.4411 -246350.5656 13143.7993 81.2791 0.0000 11862.5118 -198365.5050 68.1740 -210228.0168 -198282.8065 68.4002 -17.1502 18.8429 779280.8153 6.7543 7.1729 PRESSURE: 7880 -140.948 -36.6128 -143.301 -39.6159 35.5681 120.032 -150.152 157.071 -220.001 GPRESSURE: 7880 -100.659 -20.6553 -111.329 -67.6475 50.1356 77.5382 -143.112 203.144 -180.936 PRESSAVG: 7880 -28.7282 -70.8744 -46.1278 -69.8834 35.0963 38.3951 -58.9884 52.9684 3.69488 GPRESSAVG: 7880 -27.744 -66.8051 -45.28 -72.1676 34.3866 37.8886 -61.003 43.2649 2.75654 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 7880 CPU: 46.7424, 0.00570002/step Wall: 46.7424, 0.00570002/step, 0.000823336 hours remaining, 238.578125 MB of memory in use. ENERGY: 7880 1293.4825 8225.8045 13274.1742 89.9902 -246463.6384 13159.3132 80.4729 0.0000 11994.7045 -198345.6964 68.9337 -210340.4010 -198262.3673 68.5974 -108.4604 -77.1532 778860.5458 3.3543 3.1330 PRESSURE: 7920 -161.923 -27.259 -61.4636 -50.2718 -131.63 16.1586 -59.7262 57.8553 -346.397 GPRESSURE: 7920 -125.606 -63.1066 -71.5648 -29.5118 -115.84 20.5708 -98.945 8.36748 -294.504 PRESSAVG: 7920 -64.1307 -8.47363 -49.9518 -22.6169 36.5277 30.7253 -50.4745 82.7954 -15.8362 GPRESSAVG: 7920 -62.7918 -15.1522 -52.0007 -21.4303 33.3193 32.9708 -49.9911 84.2935 -13.4956 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 7920 CPU: 46.9725, 0.00575265/step Wall: 46.9725, 0.00575265/step, 0.00076702 hours remaining, 238.578125 MB of memory in use. ENERGY: 7920 1299.7823 8280.1996 13247.8646 92.2608 -246457.3557 13220.9981 77.2260 0.0000 11924.4354 -198314.5890 68.5299 -210239.0244 -198230.4458 68.6743 -213.3164 -178.6500 779627.5829 -14.4797 -14.3227 PRESSURE: 7960 5.67638 -46.6496 -63.459 -60.8057 24.7651 115.287 -58.5007 96.2113 -29.2205 GPRESSURE: 7960 10.0891 -50.3821 -60.6627 -64.6644 80.66 126.25 -103.893 104.858 13.0153 PRESSAVG: 7960 -11.5477 -78.777 -53.2461 -94.8305 12.2311 21.6096 -49.0771 25.9159 6.87699 GPRESSAVG: 7960 -13.9074 -72.9085 -53.6849 -97.096 16.7095 22.5692 -48.307 31.2603 4.22795 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 7960 CPU: 47.1973, 0.00561765/step Wall: 47.1973, 0.00561765/step, 0.000686601 hours remaining, 238.578125 MB of memory in use. ENERGY: 7960 1266.8575 8363.3190 13231.6571 85.2799 -246506.8272 13277.2476 79.4588 0.0000 11914.7781 -198288.2293 68.4744 -210203.0073 -198205.7219 68.5828 0.4070 34.5881 779104.9382 2.5201 2.3433 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 8000 WRITING COORDINATES TO RESTART FILE AT STEP 8000 FINISHED WRITING RESTART COORDINATES The last position output (seq=8000) takes 0.108 seconds, 238.578 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 8000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8000 -33.4949 8.32638 -16.1328 7.07074 -100.823 -92.223 -16.6765 -126.31 -249.268 GPRESSURE: 8000 -14.3291 -1.34429 4.35298 33.5355 -54.5182 -84.056 -39.7324 -117.021 -218.214 PRESSAVG: 8000 -29.2307 -57.5861 -7.38015 -66.7555 45.9129 -15.1694 -1.59253 -42.2562 -2.14117 GPRESSAVG: 8000 -29.1929 -56.5622 -7.06518 -67.1418 42.9095 -17.4774 -2.24341 -44.2285 0.108978 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 8000 CPU: 47.538, 0.00851818/step Wall: 47.538, 0.00851818/step, 0.000946464 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: 8000 1278.8079 8339.1850 13259.4478 86.3540 -246472.3208 13216.0501 79.9450 0.0000 11948.1645 -198264.3666 68.6663 -210212.5311 -198182.2215 68.7365 -127.8620 -95.6872 778968.0424 4.8470 4.6085 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8000 PRESSURE: 8040 -175.545 -67.2857 -27.5821 -68.9546 -1.28467 117.816 -50.9423 51.2666 142.15 GPRESSURE: 8040 -138.132 -57.0815 -42.6074 -63.9333 41.2906 123.17 -41.125 12.0822 165.934 PRESSAVG: 8040 -70.3852 -2.1755 -20.5136 -5.47227 70.1195 78.2199 -32.2971 24.6079 -0.803567 GPRESSAVG: 8040 -70.8411 -3.45249 -19.2693 -4.45531 73.2547 77.2744 -31.9144 28.1438 -3.25285 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 8040 CPU: 47.7642, 0.00565604/step Wall: 47.7642, 0.00565604/step, 0.000565604 hours remaining, 238.578125 MB of memory in use. ENERGY: 8040 1268.0734 8291.8378 13264.3117 90.4764 -246379.3556 13151.3748 86.4686 0.0000 11981.9782 -198244.8347 68.8606 -210226.8129 -198159.5810 68.8680 -11.5597 23.0308 779103.9002 -0.3564 -0.2797 PRESSURE: 8080 -260.841 -8.88708 -42.8126 22.4896 -69.94 -29.394 -78.5556 -95.0923 -114.941 GPRESSURE: 8080 -241.702 13.5408 -55.1383 4.30261 -5.51958 -21.1072 -70.8792 -70.493 -97.9103 PRESSAVG: 8080 -70.325 -47.1124 -6.21719 -28.3011 67.2199 110.071 -40.8069 48.0752 2.39881 GPRESSAVG: 8080 -69.2138 -48.5865 -5.39278 -29.7059 65.0279 110.19 -38.7138 45.8203 3.07056 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 8080 CPU: 47.9919, 0.00569141/step Wall: 47.9919, 0.00569141/step, 0.000505903 hours remaining, 238.578125 MB of memory in use. ENERGY: 8080 1288.8200 8297.1318 13281.3390 85.6561 -246557.1826 13246.8153 84.5635 0.0000 12014.2146 -198258.6423 69.0459 -210272.8569 -198176.7537 69.0018 -148.5741 -115.0438 779274.4436 -0.2354 -0.3718 PRESSURE: 8120 96.4181 7.33674 -127.043 52.6472 -29.9166 83.116 -167.068 -6.12306 143.068 GPRESSURE: 8120 130.708 10.2853 -126.323 -4.70127 20.8174 83.9205 -207.159 3.14799 165.134 PRESSAVG: 8120 -21.4347 -63.8606 -46.4395 -25.8976 8.15167 84.9171 -79.2426 1.3387 1.73345 GPRESSAVG: 8120 -19.8791 -60.7655 -46.8095 -23.134 10.1787 87.4834 -81.0167 -5.0831 -1.73646 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 8120 CPU: 48.2203, 0.0057114/step Wall: 48.2203, 0.0057114/step, 0.00044422 hours remaining, 238.578125 MB of memory in use. ENERGY: 8120 1277.7749 8264.0565 13286.3376 83.8833 -246552.6800 13316.1416 89.1791 0.0000 12023.9187 -198211.3884 69.1016 -210235.3071 -198128.0638 69.0619 69.8563 105.5533 778909.2238 -3.8499 -3.8123 PRESSURE: 8160 -77.4021 -93.4896 -35.1831 -67.7388 -107.005 175.309 -66.4314 113.552 -248.082 GPRESSURE: 8160 -66.9468 -50.0834 -19.1979 -0.228141 -79.6701 166.418 -30.0268 116.867 -189.144 PRESSAVG: 8160 -6.90539 -64.9254 -46.4258 -25.8203 -2.66149 98.993 -85.438 25.9526 -5.47582 GPRESSAVG: 8160 -9.43893 -67.9911 -49.4045 -27.6663 -4.59702 96.1523 -82.3322 29.4507 -0.234441 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 8160 CPU: 48.4449, 0.00561466/step Wall: 48.4449, 0.00561466/step, 0.00037431 hours remaining, 238.578125 MB of memory in use. ENERGY: 8160 1270.5176 8322.6812 13271.5007 88.3458 -246526.8897 13267.5058 84.2094 0.0000 12026.0892 -198196.0401 69.1141 -210222.1293 -198112.6873 69.2288 -144.1632 -111.9202 777963.5716 -5.0142 -4.7568 PRESSURE: 8200 -23.5218 -72.6543 10.4152 -61.0779 49.766 47.8669 -10.5572 11.9735 18.4644 GPRESSURE: 8200 0.584326 -74.8448 17.6759 -95.8969 108.017 19 5.04684 17.8054 43.9608 PRESSAVG: 8200 -9.03577 -40.8883 4.64585 -23.6886 7.23439 74.8781 -15.7381 22.2119 23.7903 GPRESSAVG: 8200 -8.00373 -38.7868 8.05701 -22.5578 8.90714 72.5735 -17.4117 21.8995 20.713 TIMING: 8200 CPU: 48.6698, 0.00562121/step Wall: 48.6698, 0.00562121/step, 0.000312289 hours remaining, 238.578125 MB of memory in use. ENERGY: 8200 1283.5016 8331.6153 13265.6350 84.7108 -246416.4186 13178.2648 85.2272 0.0000 12009.4554 -198178.0084 69.0185 -210187.4639 -198094.0367 69.1764 14.9029 50.8539 778494.9596 7.3296 7.2055 PRESSURE: 8240 -141.372 -39.1436 -87.5733 -35.2349 -80.992 -14.8232 -109.652 -22.1101 48.0292 GPRESSURE: 8240 -110.72 4.12719 -102.266 -20.6364 -38.5937 -12.7051 -143.714 -45.9043 74.4423 PRESSAVG: 8240 31.9755 -42.1541 -43.3175 -33.0387 -38.2788 11.5311 -66.6022 -9.77728 -8.21826 GPRESSAVG: 8240 32.2846 -46.1837 -44.3372 -32.5674 -37.8119 12.6011 -68.4611 -16.2298 -8.27684 TIMING: 8240 CPU: 48.8984, 0.0057154/step Wall: 48.8984, 0.0057154/step, 0.000254018 hours remaining, 238.578125 MB of memory in use. ENERGY: 8240 1300.1251 8350.2305 13272.9939 84.6919 -246489.7397 13202.3158 84.7110 0.0000 12018.9112 -198175.7603 69.0728 -210194.6715 -198089.3635 69.2359 -58.1114 -24.9571 778161.3394 -4.8405 -4.6014 PRESSURE: 8280 -21.6106 45.3935 -27.9209 55.3977 73.1327 150.8 -61.076 161.237 29.1437 GPRESSURE: 8280 14.6946 26.5547 -0.736107 18.4839 123.279 170.092 -94.2755 187.186 43.432 PRESSAVG: 8280 -18.8855 -22.7639 -44.8992 -16.6436 58.2518 35.9219 -72.543 42.723 20.3948 GPRESSAVG: 8280 -19.0988 -22.5058 -44.2911 -18.9304 56.6375 38.6286 -73.9446 51.442 21.5547 TIMING: 8280 CPU: 49.1245, 0.00565202/step Wall: 49.1245, 0.00565201/step, 0.0001884 hours remaining, 238.578125 MB of memory in use. ENERGY: 8280 1269.7113 8347.1712 13247.8393 87.6092 -246532.2149 13276.2574 82.9619 0.0000 12054.8978 -198165.7667 69.2797 -210220.6646 -198083.9140 69.3323 26.8886 60.4685 778022.7562 19.9204 19.6978 LDB: ============= START OF LOAD BALANCING ============== 61.6428 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 61.6429 LDB: =============== DONE WITH MIGRATION ================ 61.6444 PRESSURE: 8320 -56.1202 -36.9328 -13.902 -28.3411 -34.0842 47.6538 -57.5571 77.8194 -131.239 GPRESSURE: 8320 10.8243 -9.71495 7.83036 6.65928 -46.4912 32.917 -3.90411 150.244 -85.4218 PRESSAVG: 8320 -17.5061 -20.1658 8.07183 -8.92412 0.72176 93.643 -28.5671 114.655 -10.4412 GPRESSAVG: 8320 -16.709 -18.8132 6.74264 -6.59311 1.98625 91.7614 -23.0452 113.473 -11.4656 TIMING: 8320 CPU: 49.3571, 0.00581701/step Wall: 49.3571, 0.00581702/step, 0.000129267 hours remaining, 237.917969 MB of memory in use. ENERGY: 8320 1290.0067 8317.3060 13269.6136 85.5006 -246335.5681 13061.0611 80.7712 0.0000 12057.0780 -198174.2309 69.2922 -210231.3089 -198092.0633 69.3811 -73.8145 -40.3629 778478.1452 -9.0752 -8.7294 PRESSURE: 8360 -71.6023 -20.3271 -13.4064 -24.3875 64.0021 30.3027 -58.2321 50.3009 -41.9922 GPRESSURE: 8360 -34.1653 -15.7844 -3.57039 -64.9223 115.88 5.19183 -93.8432 58.7114 -36.8986 PRESSAVG: 8360 -4.87443 -44.0194 -19.3377 -42.2088 18.3823 53.4121 -62.5502 80.182 -5.50205 GPRESSAVG: 8360 -3.47555 -38.0524 -18.5059 -46.7913 15.6655 50.1145 -62.5129 79.9982 -4.40595 TIMING: 8360 CPU: 49.5839, 0.00566782/step Wall: 49.5839, 0.00566782/step, 6.29758e-05 hours remaining, 238.250000 MB of memory in use. ENERGY: 8360 1286.9614 8381.1917 13231.7813 92.1343 -246485.8736 13160.5300 79.9965 0.0000 12065.1441 -198188.1343 69.3385 -210253.2784 -198106.5859 69.2825 -16.5308 14.9386 778121.6253 2.6686 2.5947 LDB: ============= START OF LOAD BALANCING ============== 62.2139 LDB: Largest compute 2321 load 0.066856 is 18.7% of average load 0.357995 LDB: Average compute 0.009914 is 2.8% of average load 0.357995 LDB: TIME 62.2153 LOAD: AVG 0.357995 MAX 0.402668 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 None MEM: 238.25 MB LDB: TIME 62.2156 LOAD: AVG 0.357995 MAX 0.402668 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 238.25 MB LDB: TIME 62.2156 LOAD: AVG 0.357995 MAX 0.402668 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 238.25 MB LDB: ============== END OF LOAD BALANCING =============== 62.2172 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 62.2203 PRESSURE: 8400 15.8894 -110.29 5.59625 -101.609 21.7231 125.815 -34.8634 105.02 2.46345 GPRESSURE: 8400 22.6753 -131.263 58.7151 -85.0485 75.9174 121.158 -79.6698 136.012 47.4042 PRESSAVG: 8400 -86.7914 -25.6084 -29.9916 -23.9534 45.5954 64.3705 -75.1016 54.6754 -8.72161 GPRESSAVG: 8400 -87.1356 -31.3443 -24.8535 -22.0158 47.223 66.3331 -81.5885 53.4577 -8.81823 TIMING: 8400 CPU: 49.8179, 0.00584988/step Wall: 49.8179, 0.00584988/step, 0 hours remaining, 237.667969 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: 8400 1279.0033 8311.4993 13242.2844 94.9330 -246621.3496 13306.3766 84.5981 0.0000 12128.9090 -198173.7459 69.7050 -210302.6549 -198089.5120 69.4313 13.3587 48.6657 778495.0769 -16.6392 -16.2436 TCL: Setting parameter langevintemp to 73 TCL: Setting parameter langevinpistontemp to 73 TCL: Running for 600 steps PRESSURE: 8400 13.8763 -108.609 6.00916 -99.9278 23.7118 127.66 -34.4507 106.865 2.45123 GPRESSURE: 8400 22.5187 -131.411 58.7332 -85.1962 75.7982 121.046 -79.6519 135.899 47.3683 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8400 1279.0033 8311.4993 13242.2844 94.9330 -246621.3493 13306.3766 84.5981 0.0000 12128.5938 -198174.0609 69.7032 -210302.6546 -198088.8187 69.7032 13.3464 48.5617 778495.0769 13.3464 48.5617 PRESSURE: 8440 -13.3174 46.4964 39.2114 65.9586 185.389 8.03601 -18.5739 -6.59655 102.274 GPRESSURE: 8440 19.8171 23.8865 11.8409 55.489 216.095 33.4655 21.7295 51.7109 125.228 PRESSAVG: 8440 -3.15853 -87.3156 18.8027 -78.3082 45.7191 109.107 -27.9969 92.5047 10.8933 GPRESSAVG: 8440 -2.66426 -88.9788 15.1452 -79.2456 44.6974 107.077 -22.4689 94.2905 10.0777 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 8440 CPU: 50.0576, 0.00568778/step Wall: 50.0576, 0.00568778/step, 0.000884766 hours remaining, 237.835938 MB of memory in use. ENERGY: 8440 1278.3182 8305.2343 13248.4700 87.0938 -246840.9543 13551.2890 83.9081 0.0000 12142.5492 -198144.0916 69.7834 -210286.6408 -198059.1874 69.4910 91.4487 120.3798 777839.9779 17.8180 17.3703 PRESSURE: 8480 -264.938 -97.8411 39.1436 -66.2759 -35.1587 38.6622 -15.5321 -7.22432 -77.958 GPRESSURE: 8480 -192.496 -103.765 15.6009 -82.309 -46.6319 34.0466 17.1503 41.6688 -37.4345 PRESSAVG: 8480 -50.0967 -82.3186 10.4145 -52.4391 32.7312 22.4591 -48.8591 -16.7144 12.6911 GPRESSAVG: 8480 -55.2451 -82.2833 6.72827 -48.872 33.8529 30.2373 -49.2426 -21.8397 17.735 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 8480 CPU: 50.2858, 0.00570635/step Wall: 50.2858, 0.00570635/step, 0.000824251 hours remaining, 237.875000 MB of memory in use. ENERGY: 8480 1297.6143 8317.1454 13266.7440 89.1636 -246610.2770 13305.5636 87.3357 0.0000 12140.3578 -198106.3525 69.7708 -210246.7103 -198021.0572 69.5026 -126.0181 -92.1876 778596.5766 -1.5582 -1.2190 PRESSURE: 8520 113.131 45.7083 -63.4704 74.864 8.07456 -35.6751 -111.465 -62.8178 -53.6556 GPRESSURE: 8520 112.14 25.1384 -71.2063 79.0811 75.8378 -25.74 -191.881 -40.9449 -23.762 PRESSAVG: 8520 16.8847 -23.3214 -40.4994 5.81018 44.9206 50.8246 -87.58 21.3862 7.67835 GPRESSAVG: 8520 19.329 -19.9476 -37.5366 2.57011 44.4945 45.5915 -85.7315 20.9355 5.24038 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 8520 CPU: 50.5139, 0.00570018/step Wall: 50.5139, 0.00570018/step, 0.000760025 hours remaining, 237.875000 MB of memory in use. ENERGY: 8520 1293.9708 8359.1790 13287.9796 95.4387 -246580.1603 13259.8421 86.6204 0.0000 12098.0760 -198099.0536 69.5278 -210197.1296 -198014.0427 69.6256 22.5167 54.7387 777410.6642 23.1612 23.0213 PRESSURE: 8560 41.3039 -109.971 -109.359 -83.8805 59.1912 61.971 -136.598 50.0564 -3.15598 GPRESSURE: 8560 80.8532 -136.763 -105.365 -99.2228 101.749 55.5449 -145.103 92.5526 18.972 PRESSAVG: 8560 -11.8436 -68.1269 -24.8632 -40.0424 -11.4365 20.597 -68.6314 -1.07347 -21.7001 GPRESSAVG: 8560 -15.3646 -71.8154 -30.3897 -39.738 -5.9163 20.4776 -71.3619 5.81794 -23.9071 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 8560 CPU: 50.7405, 0.00566675/step Wall: 50.7405, 0.00566675/step, 0.000692603 hours remaining, 238.078125 MB of memory in use. ENERGY: 8560 1288.3332 8379.7374 13266.8676 84.9748 -246505.5154 13218.3324 84.3716 0.0000 12101.6965 -198081.2020 69.5486 -210182.8986 -197997.4205 69.6563 32.4464 67.1913 777455.1826 -14.9934 -15.0627 PRESSURE: 8600 13.7077 -110.519 24.5075 -96.7125 -57.7534 37.5964 21.247 4.68777 -38.1761 GPRESSURE: 8600 55.2161 -112.312 2.31246 -64.1025 -45.6898 26.685 4.28326 58.6201 7.0483 PRESSAVG: 8600 -15.8544 -75.7652 -2.28428 -53.5891 19.6746 99.2099 -19.9116 75.9473 28.6616 GPRESSAVG: 8600 -10.9196 -76.7208 5.84776 -50.5796 14.1197 98.806 -26.4402 73.4185 28.5751 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 8600 CPU: 50.9685, 0.0056984/step Wall: 50.9685, 0.0056984/step, 0.000633156 hours remaining, 238.144531 MB of memory in use. ENERGY: 8600 1286.2453 8360.7413 13282.8429 88.3673 -246492.4765 13202.9039 84.2944 0.0000 12118.6491 -198068.4322 69.6460 -210187.0812 -197982.9787 69.6922 -27.4073 5.5249 777792.0145 10.8273 10.5917 PRESSURE: 8640 -164.249 41.3244 -27.7614 44.4855 64.4031 133.253 -18.0392 106.57 -1.24533 GPRESSURE: 8640 -150.919 45.5457 -18.0497 29.4414 111.035 122.908 -22.4688 92.5168 42.0207 PRESSAVG: 8640 -46.5062 -91.8726 -54.1653 -83.2071 52.2579 85.4666 -44.0366 56.2132 5.10816 GPRESSAVG: 8640 -48.0062 -89.7948 -59.4886 -85.5656 54.3025 82.111 -36.7288 56.5302 4.78612 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 8640 CPU: 51.1977, 0.00573069/step Wall: 51.1977, 0.00573069/step, 0.000573069 hours remaining, 238.105469 MB of memory in use. ENERGY: 8640 1274.5263 8353.8503 13264.3929 93.2159 -246351.3371 13077.5933 87.5680 0.0000 12155.9000 -198044.2904 69.8601 -210200.1904 -197957.5040 69.8783 -33.6970 0.7122 777934.0035 3.6199 3.6942 PRESSURE: 8680 -311.462 79.6213 -65.2006 68.7881 -88.68 150.97 -51.4563 145.7 -187.226 GPRESSURE: 8680 -243.343 72.8409 -99.0749 36.3817 -71.2955 148.619 -36.9297 103.19 -172.4 PRESSAVG: 8680 -66.6559 -24.3319 -58.0579 -27.7715 61.5049 114.39 -44.442 99.6373 21.316 GPRESSAVG: 8680 -65.5579 -22.1061 -57.696 -30.1959 59.8848 119.005 -44.5739 98.4575 21.4089 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 8680 CPU: 51.4242, 0.00566178/step Wall: 51.4242, 0.00566178/step, 0.00050327 hours remaining, 238.144531 MB of memory in use. ENERGY: 8680 1300.0827 8354.6342 13248.3720 94.1122 -246258.8467 12969.2400 84.7991 0.0000 12168.2066 -198039.4000 69.9309 -210207.6067 -197953.5223 69.9161 -195.7894 -162.3461 778106.6194 5.3883 5.2453 PRESSURE: 8720 -36.1485 -41.922 -86.3151 -48.8739 19.116 -5.26223 -85.0431 10.5807 37.5538 GPRESSURE: 8720 -17.8223 -41.8654 -125.052 -25.2099 61.8552 9.37939 -115.759 21.7478 65.7465 PRESSAVG: 8720 -59.4279 -17.0124 -61.365 -28.3988 62.3546 13.9785 -54.3715 20.299 -0.438414 GPRESSAVG: 8720 -62.7164 -18.402 -62.0434 -24.6979 65.1842 13.0757 -50.3009 20.4372 0.0558129 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 8720 CPU: 51.652, 0.00569642/step Wall: 51.652, 0.00569642/step, 0.000443055 hours remaining, 238.144531 MB of memory in use. ENERGY: 8720 1287.6415 8377.9221 13255.8640 87.6954 -246499.1784 13210.2986 82.7034 0.0000 12182.1595 -198014.8939 70.0110 -210197.0534 -197926.8251 69.9639 6.8404 36.5932 776902.3184 0.8294 0.8412 PRESSURE: 8760 -217.972 8.74094 -149.573 4.6692 -66.6375 55.593 -135.759 57.1341 -157.609 GPRESSURE: 8760 -151.045 9.25938 -182.88 -2.90933 -75.8992 106.116 -86.1709 -5.48748 -115.842 PRESSAVG: 8760 -107.884 -41.4656 -102.472 -44.4311 110.074 37.1558 -91.037 49.4316 -3.66123 GPRESSAVG: 8760 -103.491 -43.3359 -101.891 -45.9313 106.145 36.3646 -93.1996 50.5784 -4.36618 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 8760 CPU: 51.8824, 0.00576005/step Wall: 51.8824, 0.00576005/step, 0.000384003 hours remaining, 238.144531 MB of memory in use. ENERGY: 8760 1288.2316 8434.7467 13253.1665 97.2088 -246345.7262 13046.0674 85.3078 0.0000 12125.4860 -198015.5115 69.6853 -210140.9975 -197931.7132 70.1244 -147.4059 -114.2620 777437.8687 -0.4902 -0.5707 PRESSURE: 8800 92.0841 -17.6075 -143.723 -4.12315 184.962 -37.9184 -147.551 -56.332 55.1423 GPRESSURE: 8800 111.962 10.753 -152.453 22.0486 226.553 14.985 -167.567 -23.8391 84.0782 PRESSAVG: 8800 7.66533 -55.0499 -85.0222 -52.0059 -10.9762 68.7332 -76.0293 57.485 10.8418 GPRESSAVG: 8800 5.03417 -51.0471 -81.9488 -53.0276 -7.24972 68.814 -77.6017 58.4522 10.373 TIMING: 8800 CPU: 52.1109, 0.005711/step Wall: 52.1109, 0.00571101/step, 0.000317278 hours remaining, 238.144531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8800 1270.3283 8359.2072 13299.3347 85.0873 -246554.9891 13312.6721 83.1836 0.0000 12131.5256 -198013.6503 69.7200 -210145.1759 -197926.4664 69.9514 110.7295 140.8645 777215.3238 2.5103 2.7191 PRESSURE: 8840 25.1855 -88.4637 37.4629 -59.0784 14.2805 99.44 0.233814 83.2215 -78.0819 GPRESSURE: 8840 80.3364 -135.091 65.0994 -85.0536 10.7101 98.5276 -12.9233 117.956 -27.0869 PRESSAVG: 8840 -20.2574 -31.4429 -44.9947 -9.49843 63.3611 37.9174 -68.597 13.7263 6.89597 GPRESSAVG: 8840 -19.0454 -35.3082 -46.2931 -6.59347 61.4815 40.557 -69.0638 10.1996 7.40668 TIMING: 8840 CPU: 52.3392, 0.00570905/step Wall: 52.3392, 0.00570905/step, 0.000253736 hours remaining, 238.144531 MB of memory in use. ENERGY: 8840 1288.3358 8357.5645 13272.5956 94.8683 -246572.2350 13277.0102 83.3758 0.0000 12183.8997 -198014.5851 70.0210 -210198.4848 -197927.0427 70.0713 -12.8720 21.3199 776964.6865 16.6665 16.6143 PRESSURE: 8880 111.793 -16.5324 49.507 12.1312 102.853 85.2848 -17.0851 67.5906 79.1544 GPRESSURE: 8880 127.917 -38.3016 78.7085 28.835 187.402 74.7058 -19.5446 89.3968 78.2299 PRESSAVG: 8880 13.259 -34.9775 -7.22898 -4.80038 -26.0999 81.8153 -57.0627 64.9055 -1.70831 GPRESSAVG: 8880 11.574 -30.1827 -4.33192 -6.24147 -25.1469 80.4364 -57.7648 63.7661 -0.860793 TIMING: 8880 CPU: 52.5693, 0.00575304/step Wall: 52.5693, 0.00575304/step, 0.000191768 hours remaining, 238.144531 MB of memory in use. ENERGY: 8880 1309.4903 8400.9953 13259.7458 90.3762 -246587.1745 13267.3553 78.8914 0.0000 12187.5773 -197992.7427 70.0422 -210180.3200 -197910.8704 70.0347 97.9333 131.1828 777061.3282 -4.8497 -4.8112 PRESSURE: 8920 103.658 -23.1485 -44.2523 30.5516 91.3191 2.44449 -90.5232 -37.9821 -146.514 GPRESSURE: 8920 141.773 -37.0041 -38.5323 -40.1347 108.94 19.9695 -25.1761 -68.6497 -102.557 PRESSAVG: 8920 -28.8646 -75.9281 8.31292 -35.4199 56.0475 15.3122 -51.2448 -14.8947 0.528726 GPRESSAVG: 8920 -26.7709 -83.5737 5.52295 -35.4659 54.037 15.4775 -50.7805 -11.5525 0.0589584 TIMING: 8920 CPU: 52.7987, 0.005733/step Wall: 52.7987, 0.005733/step, 0.0001274 hours remaining, 238.144531 MB of memory in use. ENERGY: 8920 1305.7860 8408.4085 13271.8320 93.0769 -246631.1725 13257.0825 79.0789 0.0000 12245.0732 -197970.8346 70.3726 -210215.9078 -197884.6466 70.3693 16.1545 49.3850 777150.7708 9.2372 9.1084 PRESSURE: 8960 -22.9695 -211.592 4.40302 -149.082 67.1713 94.7371 -27.93 37.0953 104.978 GPRESSURE: 8960 -19.9244 -190.363 -57.4482 -73.1843 119.554 105.663 -77.8958 70.1823 151.065 PRESSAVG: 8960 -13.176 -97.4235 -12.9129 -38.0517 -6.67291 75.8209 -49.244 26.6421 12.6508 GPRESSAVG: 8960 -13.9616 -88.9068 -15.167 -41.2753 -4.66905 76.3268 -49.404 24.8875 11.9841 TIMING: 8960 CPU: 53.0281, 0.00573584/step Wall: 53.0281, 0.00573584/step, 6.37315e-05 hours remaining, 238.144531 MB of memory in use. ENERGY: 8960 1303.8182 8388.3889 13273.5207 90.0688 -246454.7282 13175.5907 80.9928 0.0000 12187.6820 -197954.6662 70.0428 -210142.3482 -197871.3879 70.1782 49.7267 83.5649 777374.6164 -2.3994 -2.2155 PRESSURE: 9000 -37.5854 -110.628 -46.9673 -73.6463 35.8941 72.4143 -45.9737 1.86303 -140.158 GPRESSURE: 9000 -12.7774 -108.312 -40.481 -116.99 55.553 77.2348 -37.1982 -1.39553 -92.5546 PRESSAVG: 9000 21.9305 -134.469 -25.1134 -83.7918 -4.8513 84.709 -40.4507 19.0974 4.2575 GPRESSAVG: 9000 21.0596 -142.474 -26.7451 -76.6362 -6.77191 85.1602 -35.1843 18.0253 7.54528 TIMING: 9000 CPU: 53.2568, 0.00571823/step Wall: 53.2568, 0.00571823/step, 0 hours remaining, 238.144531 MB of memory in use. ENERGY: 9000 1287.5967 8386.1533 13253.7274 85.1735 -246272.4396 12987.4668 78.6879 0.0000 12245.7730 -197947.8610 70.3766 -210193.6340 -197861.9434 70.2108 -47.2832 -16.5930 777470.3131 7.1122 7.2777 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 9000 WRITING COORDINATES TO RESTART FILE AT STEP 9000 FINISHED WRITING RESTART COORDINATES The last position output (seq=9000) takes 0.086 seconds, 238.145 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 9000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 74 TCL: Setting parameter langevinpistontemp to 74 TCL: Running for 600 steps PRESSURE: 9000 -36.1282 -110.838 -45.0905 -73.8556 36.2975 73.3666 -44.0968 2.81546 -143.149 GPRESSURE: 9000 -12.704 -108.248 -40.4974 -116.925 55.3252 77.238 -37.2145 -1.3922 -92.6112 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 9000 1287.5967 8386.1533 13253.7274 85.1735 -246272.4392 12987.4667 78.6879 0.0000 12245.4532 -197948.1805 70.3748 -210193.6337 -197861.8966 70.3748 -47.6599 -16.6633 777470.3131 -47.6599 -16.6633 PRESSURE: 9040 -165.301 -136.821 -42.2441 -128.115 -8.23435 164.865 -37.7081 134.785 -101.899 GPRESSURE: 9040 -124.202 -91.3517 -112.323 -126.804 17.758 206.655 -28.4081 141.181 -61.6078 PRESSAVG: 9040 -38.6085 -85.27 -73.5686 -63.7009 40.0557 139.926 -66.7964 86.5892 -12.0846 GPRESSAVG: 9040 -37.0592 -80.5469 -71.7467 -70.7019 40.5295 136.918 -73.2228 92.2417 -14.0372 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9040 CPU: 53.5936, 0.00574063/step Wall: 53.5936, 0.00574064/step, 0.000892988 hours remaining, 238.148438 MB of memory in use. ENERGY: 9040 1299.8172 8423.2832 13273.4122 96.7501 -246604.7508 13273.3821 77.7537 0.0000 12238.6023 -197921.7500 70.3354 -210160.3522 -197837.8437 70.4189 -91.8115 -56.0172 777606.5292 -3.5458 -3.5223 PRESSURE: 9080 -85.9818 -36.6646 -77.1127 -30.6937 20.9573 54.4998 -75.4456 62.4209 -119.899 GPRESSURE: 9080 -26.3404 -57.181 -57.1244 -28.9126 40.1892 31.5521 -99.041 66.1832 -102.745 PRESSAVG: 9080 -5.32966 -66.6743 -120.731 -61.0852 -40.9772 102.528 -110.07 90.0943 17.8334 GPRESSAVG: 9080 -6.10422 -66.9801 -118.697 -57.4212 -39.3328 106.243 -104.314 86.7291 17.053 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9080 CPU: 53.8224, 0.00572026/step Wall: 53.8224, 0.00572026/step, 0.000826259 hours remaining, 238.191406 MB of memory in use. ENERGY: 9080 1314.9007 8329.3205 13276.7488 94.2692 -246410.9210 13113.0323 78.0009 0.0000 12288.6031 -197916.0453 70.6228 -210204.6484 -197828.4748 70.3930 -61.6410 -29.6319 777674.7892 -9.4912 -9.4613 PRESSURE: 9120 6.96386 -46.8821 -35.2134 -39.9858 51.5844 -72.1912 -53.8223 -45.3279 55.8821 GPRESSURE: 9120 53.4593 -65.3539 -44.3616 40.8107 84.8097 -81.6171 -82.4443 -77.4607 75.0797 PRESSAVG: 9120 -56.9281 -83.6125 -73.4612 -74.0906 78.6245 -27.589 -84.7022 -8.65401 -2.6911 GPRESSAVG: 9120 -55.2692 -84.0958 -74.8958 -75.1648 75.7758 -31.545 -89.8385 -7.46529 -1.72088 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9120 CPU: 54.0522, 0.00574479/step Wall: 54.0522, 0.00574479/step, 0.000765972 hours remaining, 238.152344 MB of memory in use. ENERGY: 9120 1299.6439 8417.1510 13261.4864 91.6577 -246652.6888 13330.9394 83.1263 0.0000 12267.7481 -197900.9361 70.5029 -210168.6841 -197816.3623 70.5580 38.1434 71.1162 776789.4911 6.3351 6.2619 PRESSURE: 9160 45.0002 91.7275 -7.5186 81.869 188.916 -78.8091 11.0705 -77.86 -22.0476 GPRESSURE: 9160 74.7267 85.6394 -22.2475 53.6823 235.513 -63.3915 7.71188 -41.2454 4.51982 PRESSAVG: 9160 -49.5775 -20.095 -58.6386 -23.8875 64.2896 -28.0907 -63.541 -16.788 6.97145 GPRESSAVG: 9160 -50.7159 -24.8988 -57.1723 -22.5957 66.8001 -24.1253 -62.2073 -20.4569 5.29639 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9160 CPU: 54.2796, 0.00568448/step Wall: 54.2796, 0.00568448/step, 0.00069477 hours remaining, 238.152344 MB of memory in use. ENERGY: 9160 1281.0862 8400.1878 13269.0870 79.8397 -246569.3074 13297.5945 81.2642 0.0000 12305.9636 -197854.2845 70.7225 -210160.2481 -197768.5593 70.6982 70.6227 104.9200 776491.6284 7.2278 7.1269 PRESSURE: 9200 -135.527 26.4886 -25.3596 21.4224 -96.7786 -0.806569 11.5071 -1.09192 -120.294 GPRESSURE: 9200 -106.814 63.3894 -13.2364 -13.8446 -53.457 45.0962 53.0669 34.6138 -91.7741 PRESSAVG: 9200 11.1701 26.3689 -70.9303 18.077 -8.45198 26.3679 -34.4255 20.8791 -6.22747 GPRESSAVG: 9200 10.4601 30.5887 -71.424 13.9133 -9.77265 26.2398 -32.9584 24.8595 -4.14531 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9200 CPU: 54.508, 0.00570895/step Wall: 54.5079, 0.00570895/step, 0.000634328 hours remaining, 238.152344 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: 9200 1321.3599 8444.3624 13286.8702 89.5611 -246388.3699 13026.2306 82.9613 0.0000 12297.3348 -197839.6896 70.6730 -210137.0243 -197755.1622 70.6678 -117.5331 -84.0150 777094.0566 -1.1698 -1.1526 PRESSURE: 9240 93.1021 -53.6466 -67.4717 -69.9245 -89.0613 23.9688 -54.1326 18.6736 18.1182 GPRESSURE: 9240 82.2039 -46.5357 -69.5576 -50.7321 -18.1709 33.7441 -46.9953 1.33884 55.7686 PRESSAVG: 9240 -50.9983 -62.5362 -111.323 -74.6766 46.4444 29.8834 -89.331 26.4412 1.47025 GPRESSAVG: 9240 -53.0551 -61.9116 -110.393 -71.9842 49.6807 28.6804 -91.1983 26.5018 0.279731 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9240 CPU: 54.7365, 0.00571378/step Wall: 54.7365, 0.00571377/step, 0.000571377 hours remaining, 238.160156 MB of memory in use. ENERGY: 9240 1313.4545 8454.7802 13278.7801 96.5294 -246656.5761 13276.0124 79.2097 0.0000 12323.3359 -197834.4740 70.8224 -210157.8098 -197747.1966 70.8686 7.3863 39.9339 777017.5164 -1.0279 -1.0316 PRESSURE: 9280 23.2157 -101.295 -76.5217 -90.5249 109.72 44.7124 -106.297 35.4299 -191.546 GPRESSURE: 9280 71.7986 -111.877 -60.3217 -54.9643 145.3 0.325481 -86.4459 -10.0884 -172.705 PRESSAVG: 9280 -26.5371 -65.6719 -38.7068 -68.8988 19.8695 26.8961 -45.9235 19.458 -14.0344 GPRESSAVG: 9280 -25.1864 -70.2158 -38.2935 -70.823 18.4478 26.0942 -45.1563 15.4738 -13.1162 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9280 CPU: 54.9631, 0.00566555/step Wall: 54.9631, 0.00566556/step, 0.000503605 hours remaining, 238.238281 MB of memory in use. ENERGY: 9280 1301.7147 8451.6550 13260.1536 86.7962 -246620.7859 13302.4009 80.0925 0.0000 12333.1590 -197804.8139 70.8788 -210137.9729 -197716.6367 70.8286 -19.5367 14.7979 777334.9273 -6.9007 -6.6183 PRESSURE: 9320 -126.311 -82.856 -99.7052 -59.2565 -67.8525 189.964 -134.718 157.679 185.449 GPRESSURE: 9320 -61.584 -97.0063 -135.005 -48.6317 -39.0991 186.309 -132.556 165.98 194.746 PRESSAVG: 9320 7.9525 -112.027 -39.3474 -94.3727 -0.801753 66.3131 -76.4992 46.5664 6.76683 GPRESSAVG: 9320 5.86815 -111.247 -42.3392 -87.9069 -0.69613 64.9436 -79.2887 47.6974 8.54604 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9320 CPU: 55.1919, 0.00571837/step Wall: 55.1919, 0.00571837/step, 0.000444762 hours remaining, 238.238281 MB of memory in use. ENERGY: 9320 1306.3342 8397.2186 13251.6237 89.2470 -246592.9355 13261.8798 77.4096 0.0000 12404.6011 -197804.6216 71.2894 -210209.2226 -197717.6879 71.0538 -2.9045 31.3543 777660.2541 4.6392 4.5727 PRESSURE: 9360 -80.7754 -94.7868 98.623 -56.3935 -134.452 117.077 44.0281 72.4237 98.5296 GPRESSURE: 9360 -46.4086 -93.1718 136.384 -46.3651 -55.8048 118.114 49.0415 67.9844 84.8889 PRESSAVG: 9360 -46.8972 -119.566 39.4061 -90.3151 33.2893 101.08 -1.16309 65.7397 10.3999 GPRESSAVG: 9360 -41.6113 -118.548 38.1296 -91.9986 30.0812 102.808 1.43307 71.4216 8.13008 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9360 CPU: 55.4179, 0.00565018/step Wall: 55.4179, 0.00565019/step, 0.000376679 hours remaining, 238.441406 MB of memory in use. ENERGY: 9360 1311.4245 8442.6903 13253.4754 90.2561 -246538.4111 13230.7702 78.2646 0.0000 12350.2320 -197781.2981 70.9770 -210131.5301 -197696.0427 70.9809 -38.8991 -5.7748 777442.2847 -1.0693 -1.1333 PRESSURE: 9400 50.3484 -31.2023 -66.0492 14.6878 153.162 109.664 -103.327 61.9781 -49.1126 GPRESSURE: 9400 65.0232 -38.1361 -47.7458 38.3382 182.112 117.555 -132.263 23.7662 4.54042 PRESSAVG: 9400 -12.6776 -85.3874 -13.0339 -38.8124 55.7486 100.565 -60.3328 49.1699 -12.1361 GPRESSAVG: 9400 -14.9933 -82.7733 -16.0696 -43.4126 58.0923 99.0863 -58.2782 42.9858 -11.8361 TIMING: 9400 CPU: 55.6453, 0.00568681/step Wall: 55.6453, 0.00568681/step, 0.000315934 hours remaining, 238.484375 MB of memory in use. ENERGY: 9400 1312.0381 8439.4468 13270.1166 91.5110 -246656.7477 13341.3932 83.1248 0.0000 12345.6427 -197773.4744 70.9506 -210119.1171 -197688.5026 70.9981 51.4659 83.8918 776924.8294 10.3116 10.4210 PRESSURE: 9440 -278.291 -29.0261 -39.1511 18.4822 15.017 155.624 -77.5841 82.5759 -56.9837 GPRESSURE: 9440 -226.147 2.12422 -29.6959 -6.69471 29.1635 156.157 -140.096 122.964 -35.2201 PRESSAVG: 9440 -44.2369 -63.9021 -75.0805 -14.8157 41.4767 75.7958 -114.516 15.9903 -0.677118 GPRESSAVG: 9440 -45.3405 -65.9202 -68.789 -11.0744 41.3494 79.3911 -119.104 17.8431 0.241487 TIMING: 9440 CPU: 55.8711, 0.00564444/step Wall: 55.8711, 0.00564443/step, 0.000250864 hours remaining, 238.441406 MB of memory in use. ENERGY: 9440 1289.3162 8472.4461 13265.5784 91.2465 -246484.0269 13111.8129 86.4126 0.0000 12399.6916 -197767.5226 71.2612 -210167.2142 -197677.8953 71.0038 -106.7526 -77.4013 777573.9267 -1.1458 -1.2499 PRESSURE: 9480 -13.9837 -26.4604 -35.2642 -12.9912 94.2977 112.046 -60.6969 37.5988 90.1546 GPRESSURE: 9480 29.0564 -9.42342 -41.2482 -4.33776 99.4999 58.8255 -95.0173 66.2351 147.559 PRESSAVG: 9480 -52.4427 -15.8206 4.22548 13.1269 55.2313 129.413 -31.9115 60.694 -4.75167 GPRESSAVG: 9480 -51.4495 -15.5996 3.81155 10.9755 54.5697 126.017 -34.8209 62.0877 -4.59681 TIMING: 9480 CPU: 56.0974, 0.00565752/step Wall: 56.0974, 0.00565752/step, 0.000188584 hours remaining, 238.441406 MB of memory in use. ENERGY: 9480 1317.5575 8406.0374 13278.7611 90.3253 -246592.6436 13305.6490 85.3808 0.0000 12391.8772 -197717.0553 71.2163 -210108.9325 -197629.7294 71.2205 56.8229 92.0386 777475.4651 -0.6543 -0.4922 PRESSURE: 9520 -177.556 -121.673 8.54983 -101.817 -63.0767 70.8129 -12.3512 -1.3058 -178.607 GPRESSURE: 9520 -134.95 -114.142 23.0559 -104.755 -34.2485 93.17 18.5685 -57.9013 -162.034 PRESSAVG: 9520 -39.6045 -38.3809 -66.7287 -22.5585 39.5667 73.9985 -89.0012 -5.30329 -7.58195 GPRESSAVG: 9520 -41.4839 -35.2525 -65.7848 -22.8725 39.0688 72.5831 -86.1853 -3.58786 -5.50237 TIMING: 9520 CPU: 56.3234, 0.00565017/step Wall: 56.3234, 0.00565017/step, 0.000125559 hours remaining, 238.484375 MB of memory in use. ENERGY: 9520 1329.1869 8453.7763 13279.1492 92.7858 -246468.5870 13088.5441 80.3878 0.0000 12420.2016 -197724.5553 71.3791 -210144.7569 -197639.7008 71.1997 -139.7466 -110.4108 778061.5427 -2.5399 -2.6391 PRESSURE: 9560 43.9753 -80.8519 -76.7772 -48.0982 118.577 -14.938 -93.3341 -84.5569 113.363 GPRESSURE: 9560 94.3746 -107.947 -78.7227 -65.4978 151.685 2.13432 -26.6949 -103.607 139.768 PRESSAVG: 9560 3.95025 -54.9468 -44.4769 -28.2523 45.8898 64.9993 -62.0742 -9.06881 2.6257 GPRESSAVG: 9560 4.9822 -60.7419 -46.0492 -26.6025 48.1629 65.1113 -57.5745 -10.1751 -0.870423 TIMING: 9560 CPU: 56.5494, 0.00564995/step Wall: 56.5494, 0.00564996/step, 6.27773e-05 hours remaining, 238.441406 MB of memory in use. ENERGY: 9560 1315.0422 8439.8221 13254.7739 95.5399 -246617.1880 13336.3726 80.3190 0.0000 12405.7959 -197689.5223 71.2963 -210095.3182 -197602.5408 71.3095 91.9716 128.6091 777502.9804 17.4886 17.4249 PRESSURE: 9600 -252.493 -115.476 28.4675 -81.6983 -258.26 -60.514 1.54485 -91.2853 -247.215 GPRESSURE: 9600 -242.674 -71.9171 44.1587 -51.1967 -218.929 -31.2917 -84.6468 -113.36 -209.19 PRESSAVG: 9600 -20.6446 -145.518 -19.0965 -111.124 -2.15509 43.4766 -38.3144 -3.15044 10.5574 GPRESSAVG: 9600 -21.5433 -141.655 -16.6588 -109.144 -1.84969 47.6516 -42.1321 -8.71054 10.8818 TIMING: 9600 CPU: 56.7744, 0.00562365/step Wall: 56.7744, 0.00562365/step, 0 hours remaining, 238.441406 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: 9600 1312.4334 8436.3061 13270.4349 94.4414 -246449.9925 13124.9897 81.0964 0.0000 12479.9795 -197650.3110 71.7226 -210130.2905 -197562.3803 71.4580 -252.6559 -223.5978 778174.3851 -4.0808 -4.1704 TCL: Setting parameter langevintemp to 75 TCL: Setting parameter langevinpistontemp to 75 TCL: Running for 600 steps PRESSURE: 9600 -251.106 -115.087 28.6183 -81.3089 -257.48 -59.629 1.69577 -90.4002 -248.692 GPRESSURE: 9600 -242.425 -71.9683 44.2317 -51.2477 -218.803 -31.3151 -84.5737 -113.383 -209.374 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9600 1312.4334 8436.3061 13270.4349 94.4414 -246449.9922 13124.9898 81.0964 0.0000 12479.6532 -197650.6369 71.7207 -210130.2901 -197563.6821 71.7207 -252.4260 -223.5338 778174.3851 -252.4260 -223.5338 PRESSURE: 9640 -149.035 -134.584 -31.846 -111.274 39.8801 92.613 -71.4803 94.056 17.5519 GPRESSURE: 9640 -96.1106 -131.64 -26.3298 -128.543 65.4108 62.7591 -42.3166 56.621 40.4344 PRESSAVG: 9640 -34.3692 -67.1162 8.66778 -38.0065 23.8731 -36.3695 -28.0563 -47.8546 -10.9738 GPRESSAVG: 9640 -32.6037 -68.6187 6.73727 -40.6014 21.8832 -41.6359 -26.2631 -45.821 -11.1537 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9640 CPU: 57.015, 0.00570694/step Wall: 57.015, 0.00570694/step, 0.000887747 hours remaining, 238.441406 MB of memory in use. ENERGY: 9640 1299.7096 8428.9367 13286.6143 89.3710 -246436.8764 13151.0252 84.4667 0.0000 12451.6093 -197645.1435 71.5596 -210096.7528 -197556.5818 71.6214 -30.5342 3.2449 777953.7135 -7.1566 -7.2914 PRESSURE: 9680 -126.428 18.8009 5.13307 46.9012 -122.261 -43.7812 -14.2225 0.247112 -112.419 GPRESSURE: 9680 -66.6482 5.26153 -5.94065 91.8668 -89.4597 -52.7372 22.4104 2.26063 -99.7981 PRESSAVG: 9680 -40.8657 -81.2937 -14.0313 -55.4895 36.8142 17.9746 -47.2835 42.1129 1.16832 GPRESSAVG: 9680 -41.9635 -79.6214 -17.8647 -53.1308 36.0577 21.0181 -48.8911 42.3577 3.17529 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9680 CPU: 57.2441, 0.00572804/step Wall: 57.2441, 0.00572804/step, 0.000827383 hours remaining, 238.441406 MB of memory in use. ENERGY: 9680 1361.6928 8459.2461 13254.2065 84.0748 -246717.6452 13316.8483 84.5762 0.0000 12514.1579 -197642.8426 71.9190 -210157.0004 -197556.7547 71.6754 -120.3692 -85.3020 777371.0297 -0.9611 -0.9102 PRESSURE: 9720 -61.1952 -6.61537 -14.8722 19.8561 62.2724 49.4603 -16.1337 90.4717 148.467 GPRESSURE: 9720 -13.1502 -35.2673 5.08675 -84.0388 101.788 27.1881 -26.6398 41.6026 152.011 PRESSAVG: 9720 -56.7041 -49.1027 -58.1152 -23.2965 16.8208 7.4702 -62.3718 56.694 -13.1217 GPRESSAVG: 9720 -55.378 -51.4258 -57.233 -24.9762 15.7631 3.18887 -60.6123 56.217 -14.5196 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9720 CPU: 57.4719, 0.00569337/step Wall: 57.4719, 0.00569337/step, 0.000759116 hours remaining, 238.441406 MB of memory in use. ENERGY: 9720 1305.2881 8468.4007 13306.1249 91.9559 -246479.6504 13165.7723 84.7597 0.0000 12434.1298 -197623.2189 71.4591 -210057.3487 -197536.3946 71.6122 49.8482 80.2162 777069.8951 -17.6683 -18.0448 PRESSURE: 9760 0.867335 36.1764 -32.081 59.738 -49.4384 22.1508 -31.235 29.7846 -225.668 GPRESSURE: 9760 42.7958 88.8662 -9.64157 72.1222 -17.7245 51.2103 -41.5299 -12.3245 -190.187 PRESSAVG: 9760 -16.685 -36.9113 -32.9146 -13.6622 40.6989 2.1089 -31.933 20.058 14.1999 GPRESSAVG: 9760 -19.0433 -36.2775 -30.5411 -12.6355 44.167 10.3555 -33.1546 21.0871 13.452 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9760 CPU: 57.6987, 0.0056696/step Wall: 57.6987, 0.0056696/step, 0.000692952 hours remaining, 238.484375 MB of memory in use. ENERGY: 9760 1325.0620 8499.6543 13277.4212 91.4227 -246648.7473 13295.6418 83.7677 0.0000 12478.5592 -197597.2185 71.7145 -210075.7776 -197510.9627 71.7035 -91.4129 -55.0385 776530.0501 12.7379 12.8586 PRESSURE: 9800 -68.7193 -66.039 -63.3462 -60.3942 -112.684 -18.5878 -73.2063 -17.5817 31.1924 GPRESSURE: 9800 -19.9563 -90.2817 -66.7612 -41.8073 -66.8476 1.04009 -66.997 -78.2458 33.3367 PRESSAVG: 9800 21.6344 -51.7889 -43.3591 -36.6912 -0.593712 -0.739614 -51.1908 -0.281684 -16.9966 GPRESSAVG: 9800 20.9543 -49.8022 -44.7643 -35.3703 -2.17951 -2.75359 -50.8137 -0.195556 -14.6751 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9800 CPU: 57.9244, 0.00564441/step Wall: 57.9244, 0.00564441/step, 0.000627157 hours remaining, 238.484375 MB of memory in use. ENERGY: 9800 1324.3647 8492.4723 13270.3979 90.3748 -246541.2306 13248.6141 85.9103 0.0000 12445.9877 -197583.1086 71.5273 -210029.0963 -197495.6889 71.7851 -50.0704 -17.8224 776930.0897 1.3480 1.3666 PRESSURE: 9840 -207.19 -6.83952 -21.0499 5.96043 -32.5056 -78.7829 -37.5928 -133.303 260.165 GPRESSURE: 9840 -150.172 8.06463 -30.6891 28.3275 -9.85415 -68.6902 -27.5896 -157.882 287.014 PRESSAVG: 9840 -82.4239 -49.0886 -26.12 -37.2712 72.3475 14.517 -36.8549 -5.83674 4.70671 GPRESSAVG: 9840 -80.4475 -53.1403 -21.2119 -37.8727 72.1663 11.9016 -39.8425 -12.0388 2.68268 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9840 CPU: 58.1526, 0.00570449/step Wall: 58.1526, 0.00570449/step, 0.000570449 hours remaining, 238.484375 MB of memory in use. ENERGY: 9840 1286.0292 8457.5196 13273.4849 96.3261 -246295.2744 13009.5901 83.7671 0.0000 12525.3578 -197563.1995 71.9834 -210088.5573 -197477.3168 71.8388 6.8234 42.3291 777741.9419 -1.7899 -1.8662 PRESSURE: 9880 -34.8657 -47.2976 17.0772 -40.8327 124.931 155.442 22.3736 75.0568 18.3823 GPRESSURE: 9880 3.72147 -38.267 29.2695 -74.3462 192.288 131.965 -9.259 58.0673 14.4766 PRESSAVG: 9880 -34.7395 -56.468 -68.0567 -46.232 51.8898 29.0661 -73.5615 -42.0435 3.07655 GPRESSAVG: 9880 -34.528 -49.7363 -73.8645 -48.4975 51.8357 31.4117 -69.3488 -35.45 2.76271 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9880 CPU: 58.3811, 0.00571097/step Wall: 58.3811, 0.00571097/step, 0.000507642 hours remaining, 238.441406 MB of memory in use. ENERGY: 9880 1325.7484 8481.5869 13292.0443 93.4094 -246660.4429 13337.5080 81.8117 0.0000 12478.7493 -197569.5850 71.7155 -210048.3343 -197484.1741 71.9625 36.1494 70.1619 777308.8554 6.7423 6.6901 PRESSURE: 9920 9.74575 -55.3976 -101.259 -37.2595 -120.292 30.9775 -103.899 -51.7512 298.379 GPRESSURE: 9920 13.5655 -54.8151 -88.5852 -57.5065 -37.8354 81.7315 -68.184 -17.8465 315.025 PRESSAVG: 9920 0.746484 -63.7852 -24.9771 -58.165 -18.9159 102.524 -19.2108 21.5355 -9.59809 GPRESSAVG: 9920 -2.63596 -65.2182 -26.3515 -60.0624 -13.9023 99.513 -19.147 20.8041 -11.3192 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9920 CPU: 58.6104, 0.00573384/step Wall: 58.6104, 0.00573384/step, 0.000445965 hours remaining, 238.484375 MB of memory in use. ENERGY: 9920 1280.5062 8461.1104 13273.6790 94.8794 -246548.2943 13250.5697 83.2320 0.0000 12545.5142 -197558.8034 72.0992 -210104.3177 -197469.0079 71.9253 62.6109 96.9184 777668.8710 -9.2558 -9.2858 PRESSURE: 9960 53.712 -139.693 8.56232 -102.406 4.19682 220.466 20.0686 136.981 177.284 GPRESSURE: 9960 125.412 -130.07 32.9953 -68.4579 29.2126 228.175 -25.4967 74.3543 174.713 PRESSAVG: 9960 -21.9785 -93.4458 -58.0939 -59.9915 15.8116 65.3514 -58.2133 -19.8418 29.4895 GPRESSAVG: 9960 -18.833 -92.5794 -54.202 -57.3162 12.2307 68.5781 -57.1804 -20.1845 30.1539 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9960 CPU: 58.8362, 0.00564395/step Wall: 58.8362, 0.00564395/step, 0.000376263 hours remaining, 238.484375 MB of memory in use. ENERGY: 9960 1307.9479 8467.2291 13293.8440 95.4935 -246711.5569 13353.2239 83.6733 0.0000 12529.2445 -197580.9007 72.0057 -210110.1451 -197493.2134 71.9882 78.3978 109.7792 776930.4574 7.7742 7.8505 PRESSURE: 10000 -14.5453 -51.8714 -199.672 -21.5182 52.7458 38.2926 -176.76 -14.6285 92.259 GPRESSURE: 10000 41.9679 -89.9121 -171.233 -33.6594 113.061 30.4271 -128.644 -56.7167 82.8376 PRESSAVG: 10000 17.6959 -74.2224 -78.1372 -39.6287 6.93502 99.8675 -54.0579 33.2437 -4.68219 GPRESSAVG: 10000 20.7734 -81.6135 -78.1147 -39.8755 5.32662 96.535 -54.2511 34.0417 -5.50696 TIMING: 10000 CPU: 59.0651, 0.00572278/step Wall: 59.0651, 0.00572278/step, 0.000317932 hours remaining, 238.484375 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: 10000 1309.8694 8510.2011 13277.9056 90.2962 -246532.3224 13163.8706 82.2111 0.0000 12548.5095 -197549.4589 72.1165 -210097.9684 -197461.3383 72.0922 43.4865 79.2887 776684.2607 6.6496 6.8644 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 10000 WRITING COORDINATES TO RESTART FILE AT STEP 10000 FINISHED WRITING RESTART COORDINATES The last position output (seq=10000) takes 0.076 seconds, 238.484 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 10000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 10040 46.6222 -117.166 -68.578 -100.199 116.301 18.3505 -30.5309 -14.2898 238.365 GPRESSURE: 10040 83.5414 -79.1182 -89.6812 -122.892 152.549 33.466 -46.9574 5.87907 263.092 PRESSAVG: 10040 -49.7276 -45.521 -46.4597 -24.6599 37.2042 48.8315 -22.8208 7.08338 -4.44039 GPRESSAVG: 10040 -51.4154 -41.3136 -43.8375 -24.7821 38.87 50.7326 -25.9287 7.98317 -4.16854 TIMING: 10040 CPU: 59.3755, 0.00776002/step Wall: 59.3755, 0.00776002/step, 0.00034489 hours remaining, 238.402344 MB of memory in use. ENERGY: 10040 1316.6466 8536.1453 13297.7649 97.0412 -246633.1045 13242.6592 81.6249 0.0000 12513.4728 -197547.7497 71.9151 -210061.2225 -197460.7143 72.0164 133.7625 166.3943 776350.7365 -5.6546 -5.5713 PRESSURE: 10080 -137.137 33.4651 3.63526 40.5509 -47.7191 106.261 44.8324 122.769 78.4022 GPRESSURE: 10080 -148.218 22.8732 29.6792 38.3294 29.4819 146.098 5.98579 77.952 113.353 PRESSAVG: 10080 -35.7623 -68.3443 -40.9825 -50.8123 31.1033 80.3314 -6.77838 71.7932 4.3899 GPRESSAVG: 10080 -39.977 -68.6012 -41.8113 -54.5371 31.5151 76.8391 -7.82198 69.3176 7.81897 TIMING: 10080 CPU: 59.603, 0.00568804/step Wall: 59.603, 0.00568804/step, 0.000189601 hours remaining, 238.484375 MB of memory in use. ENERGY: 10080 1331.2380 8525.1084 13299.4021 91.7619 -246684.2385 13270.9921 85.3189 0.0000 12569.4397 -197510.9773 72.2367 -210080.4170 -197423.2378 72.1886 -35.4847 -1.7944 776969.1660 -0.0897 -0.2143 PRESSURE: 10120 -23.4577 -7.85548 23.0619 -11.7873 218.529 -32.5329 78.1345 19.2452 -46.9546 GPRESSURE: 10120 58.7963 20.7605 20.863 -26.9287 209.269 -20.4602 83.6216 30.092 -25.7041 PRESSAVG: 10120 0.384057 -47.5694 -105.737 -47.8589 16.626 -8.48929 -54.4489 24.1584 -2.32477 GPRESSAVG: 10120 2.87826 -43.1804 -111.445 -46.8685 16.8306 -2.96316 -48.9317 28.1684 -4.74359 TIMING: 10120 CPU: 59.8279, 0.00562311/step Wall: 59.8279, 0.00562311/step, 0.000124958 hours remaining, 238.484375 MB of memory in use. ENERGY: 10120 1326.9600 8532.3942 13301.8738 91.6473 -246634.6930 13248.0913 82.7441 0.0000 12538.5285 -197512.4538 72.0591 -210050.9823 -197428.5550 72.2770 49.3723 80.7870 776887.2236 4.8951 4.9884 PRESSURE: 10160 -112.203 -184.549 -81.1239 -186.285 -51.232 16.2087 -53.6728 71.4891 -24.1719 GPRESSURE: 10160 -72.3828 -169.9 -43.1203 -178.365 3.17916 31.3834 -119.74 52.5758 -17.8045 PRESSAVG: 10160 -31.1804 -31.5187 -77.7117 -35.4573 15.4445 15.0437 -36.7918 72.2216 -1.17432 GPRESSAVG: 10160 -33.36 -38.0998 -69.3491 -31.3351 14.4072 15.0562 -40.8334 68.3692 1.50598 TIMING: 10160 CPU: 60.0562, 0.00570787/step Wall: 60.0562, 0.00570787/step, 6.34208e-05 hours remaining, 238.484375 MB of memory in use. ENERGY: 10160 1318.9403 8540.3705 13294.6769 95.6299 -246532.0642 13151.9201 83.4675 0.0000 12549.2622 -197497.7969 72.1208 -210047.0591 -197411.4342 72.2392 -62.5356 -29.0027 776950.9319 -5.6367 -5.8156 PRESSURE: 10200 52.2861 -2.04868 70.0088 21.9538 -66.5744 -150.841 83.63 -90.3774 106.058 GPRESSURE: 10200 79.7561 27.1871 42.8017 24.4614 -11.1561 -138.682 13.6963 -42.0075 122.982 PRESSAVG: 10200 4.60786 -93.0083 -83.4888 -84.267 -38.6834 -46.8118 -63.4597 14.016 10.7002 GPRESSAVG: 10200 6.81877 -93.8738 -87.1272 -80.5807 -37.3837 -49.0338 -62.8839 16.531 7.65284 TIMING: 10200 CPU: 60.2857, 0.00573619/step Wall: 60.2857, 0.00573619/step, 0 hours remaining, 238.484375 MB of memory in use. ENERGY: 10200 1305.5516 8592.4338 13314.3385 91.9943 -246629.4477 13216.8019 83.7357 0.0000 12584.6834 -197439.9085 72.3243 -210024.5920 -197351.1214 72.4490 30.5900 63.8607 776284.6634 -7.7918 -7.6374 TCL: Setting parameter langevintemp to 76 TCL: Setting parameter langevinpistontemp to 76 TCL: Running for 600 steps PRESSURE: 10200 55.2821 1.25216 69.0999 25.2548 -64.4273 -149.679 82.7213 -89.2148 105.642 GPRESSURE: 10200 79.9313 27.2477 42.9417 24.5222 -11.2761 -138.447 13.8365 -41.7725 123.281 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 10200 1305.5516 8592.4338 13314.3385 91.9943 -246629.4477 13216.8018 83.7357 0.0000 12584.3497 -197440.2423 72.3224 -210024.5920 -197353.8374 72.3224 32.1656 63.9787 776284.6634 32.1656 63.9787 PRESSURE: 10240 43.5353 6.11943 -97.3109 39.5854 -48.0484 -21.3623 -121.729 2.21351 1.48825 GPRESSURE: 10240 66.7608 36.6149 -140.651 15.625 20.3003 -45.1467 -62.2224 6.35744 8.34245 PRESSAVG: 10240 2.25993 -52.81 -24.7515 -22.8594 41.0493 -75.9033 -29.1368 -24.5745 0.626158 GPRESSAVG: 10240 0.623575 -49.9132 -22.8991 -27.5352 40.3206 -82.5598 -26.6527 -21.9527 2.10144 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 10240 CPU: 60.5274, 0.00573595/step Wall: 60.5274, 0.00573594/step, 0.000892258 hours remaining, 238.484375 MB of memory in use. ENERGY: 10240 1339.1853 8569.3801 13302.4558 98.2360 -246527.7403 13069.1209 81.8795 0.0000 12670.4626 -197397.0202 72.8173 -210067.4828 -197308.5300 72.5538 -1.0083 31.8012 776446.4208 14.6451 14.3485 PRESSURE: 10280 22.1345 -101.26 -45.6003 -42.3527 -14.2288 17.0981 -125.066 -1.75166 -97.5491 GPRESSURE: 10280 55.6007 -107.901 -92.8188 2.40361 -5.33589 71.2175 -90.9604 53.5267 -37.7925 PRESSAVG: 10280 26.7027 -71.4987 23.8174 -22.833 -17.6091 24.7167 -36.6969 19.7412 -3.30024 GPRESSAVG: 10280 29.102 -70.0192 15.701 -27.5089 -17.327 34.9024 -35.2611 15.263 -4.87131 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 10280 CPU: 60.7548, 0.00568588/step Wall: 60.7548, 0.00568589/step, 0.000821295 hours remaining, 238.484375 MB of memory in use. ENERGY: 10280 1341.9472 8579.3412 13317.3812 90.3099 -246697.3233 13311.0686 82.5582 0.0000 12576.2240 -197398.4930 72.2757 -209974.7169 -197313.1104 72.6824 -29.8811 4.1574 776073.9497 1.9312 2.3012 PRESSURE: 10320 -105.661 -28.5977 109.215 22.012 154.703 27.2867 52.1156 -18.232 126.979 GPRESSURE: 10320 -64.4775 -38.9494 95.6187 42.7262 178.243 56.4962 24.0757 -89.6182 160.595 PRESSAVG: 10320 12.9128 -79.1003 56.3603 -23.0412 6.67234 4.78657 -10.9427 -27.1372 -18.4133 GPRESSAVG: 10320 11.3494 -85.057 61.5576 -15.5933 5.07271 3.29733 -13.5826 -30.3762 -16.0191 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 10320 CPU: 60.9821, 0.00568042/step Wall: 60.9821, 0.00568043/step, 0.00075739 hours remaining, 238.406250 MB of memory in use. ENERGY: 10320 1325.5402 8535.8385 13300.8887 93.0419 -246703.2076 13368.0355 77.1037 0.0000 12609.9225 -197392.8366 72.4694 -210002.7591 -197304.6882 72.6717 58.6736 91.4533 775754.2897 0.3906 0.1343 PRESSURE: 10360 -58.405 -30.5253 -43.0908 19.1477 -201.968 116.671 -122.848 25.9349 -159.877 GPRESSURE: 10360 -11.3337 9.29663 -39.2148 -46.0345 -187.345 119.498 -177.296 -23.0802 -115.027 PRESSAVG: 10360 -48.6074 -35.6597 22.5593 14.4406 34.9505 46.1802 -47.541 -20.4032 -7.11911 GPRESSAVG: 10360 -44.3699 -29.8434 21.7906 11.0279 34.1523 48.8789 -45.5062 -19.7808 -9.37255 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 10360 CPU: 61.2104, 0.00570809/step Wall: 61.2104, 0.00570809/step, 0.000697655 hours remaining, 238.375000 MB of memory in use. ENERGY: 10360 1348.2239 8529.5987 13282.8632 97.9279 -246453.9108 13089.1140 77.6245 0.0000 12658.5956 -197369.9630 72.7491 -210028.5586 -197282.1193 72.6799 -140.0834 -104.5686 776349.5856 -6.9253 -6.5300 PRESSURE: 10400 -1.16828 -90.7891 219.248 -49.0091 41.0783 -90.1143 105.074 -212.202 184.745 GPRESSURE: 10400 2.34713 -7.59398 209.904 -60.1355 109.952 -139.092 49.7747 -163.051 214.261 PRESSAVG: 10400 17.5191 -93.7106 120.684 -45.9138 -3.80986 60.5587 22.0169 -47.5183 -13.2289 GPRESSAVG: 10400 14.0608 -95.5152 121.185 -46.4303 -2.76081 53.6715 21.4741 -40.0615 -11.6415 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 10400 CPU: 61.4376, 0.00568058/step Wall: 61.4376, 0.00568058/step, 0.000631176 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: 10400 1330.6400 8528.6310 13266.5589 101.5195 -246526.8740 13194.7658 83.2452 0.0000 12671.0084 -197350.5051 72.8205 -210021.5135 -197262.5908 72.7359 74.8851 108.8534 776024.3284 0.1601 -0.1138 PRESSURE: 10440 -50.9088 -99.697 -36.5204 -67.8654 -116.855 173.116 -103.273 82.032 -233.662 GPRESSURE: 10440 -26.8179 -105.402 -14.1615 -48.7152 -59.8832 175.301 -83.6726 86.7028 -211.909 PRESSAVG: 10440 -2.87971 -95.8385 79.0872 -60.8893 17.0778 16.2044 -17.0745 -87.7146 6.41709 GPRESSAVG: 10440 0.592541 -94.5721 78.466 -63.8073 15.6553 16.1827 -18.1667 -89.6595 4.37397 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 10440 CPU: 61.6662, 0.00571607/step Wall: 61.6662, 0.00571607/step, 0.000571607 hours remaining, 238.375000 MB of memory in use. ENERGY: 10440 1323.7762 8592.9311 13279.8847 89.4884 -246479.3835 13092.1211 79.2730 0.0000 12669.5653 -197352.3437 72.8122 -210021.9090 -197263.1484 72.9589 -133.8088 -99.5367 776388.6998 6.8717 6.8739 PRESSURE: 10480 32.7867 15.5133 101.283 22.0262 -93.1842 65.9766 80.4756 18.3249 24.3012 GPRESSURE: 10480 28.2813 35.7337 106.34 41.9527 -9.77717 71.9041 78.0463 -7.61485 38.4505 PRESSAVG: 10480 55.4655 -36.7546 35.6819 -16.7219 -36.3044 101.872 -7.28513 23.202 -24.989 GPRESSAVG: 10480 52.8591 -34.2687 37.5433 -14.5486 -34.8442 103.566 -6.40121 24.6534 -24.1751 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 10480 CPU: 61.8945, 0.00570644/step Wall: 61.8945, 0.00570644/step, 0.000507239 hours remaining, 238.453125 MB of memory in use. ENERGY: 10480 1303.1478 8532.4316 13280.2261 94.7068 -246258.8592 12961.5203 79.2711 0.0000 12659.6731 -197347.8824 72.7553 -210007.5555 -197258.3829 72.8535 -12.0321 18.9849 776589.9623 -1.9426 -2.0534 PRESSURE: 10520 -157.188 -127.34 -108.909 -136.624 1.74324 -49.6724 -99.7794 -31.5366 -244.533 GPRESSURE: 10520 -76.136 -101.968 -88.2123 -198.722 -8.82917 -23.0052 -113.452 -18.0504 -213.081 PRESSAVG: 10520 -21.1074 -2.59704 -27.1399 -4.33943 19.6224 52.2734 -27.9899 38.191 -1.72272 GPRESSAVG: 10520 -15.7613 -7.33187 -27.418 -6.68179 15.4033 52.5501 -27.9947 37.553 -2.6553 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 10520 CPU: 62.1231, 0.0057144/step Wall: 62.1231, 0.0057144/step, 0.000444453 hours remaining, 238.492188 MB of memory in use. ENERGY: 10520 1331.5086 8512.1118 13287.6396 99.5134 -246236.8044 12928.8658 77.9693 0.0000 12673.8153 -197325.3807 72.8366 -209999.1959 -197236.6959 72.9995 -133.3262 -99.3487 776622.2409 -1.0692 -1.0044 PRESSURE: 10560 52.0632 44.7962 34.0557 43.7489 -49.6723 -71.3342 68.7448 12.0863 -327.556 GPRESSURE: 10560 61.0562 33.9738 59.1524 69.9496 19.022 -106.305 10.4561 43.8733 -303.254 PRESSAVG: 10560 15.6003 -16.3641 -62.1932 -23.663 -28.2391 -38.5856 -44.0646 15.0129 -12.1422 GPRESSAVG: 10560 11.0154 -14.5864 -62.8363 -21.612 -24.5461 -39.3733 -44.1808 14.7369 -11.5233 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 10560 CPU: 62.351, 0.00569734/step Wall: 62.351, 0.00569735/step, 0.000379823 hours remaining, 238.492188 MB of memory in use. ENERGY: 10560 1331.6330 8536.7888 13304.7903 93.6740 -246496.2652 13135.5847 83.8540 0.0000 12701.1707 -197308.7696 72.9938 -210009.9404 -197220.8380 73.0192 -108.3884 -74.3921 776253.5589 -8.2603 -8.3513 PRESSURE: 10600 -30.9732 63.8635 -7.04415 68.9689 74.5299 -46.7941 11.3631 28.5808 -158.985 GPRESSURE: 10600 21.6294 -5.74804 -18.6428 86.8361 93.3829 -38.2234 17.2068 11.2152 -133.607 PRESSAVG: 10600 -34.7542 -44.4869 -54.138 -41.3606 31.5965 -56.0948 -17.5075 27.2459 2.22382 GPRESSAVG: 10600 -33.1923 -42.3258 -51.6594 -39.7886 29.3807 -54.8386 -21.9085 25.7868 2.44422 TIMING: 10600 CPU: 62.5797, 0.00571901/step Wall: 62.5797, 0.00571901/step, 0.000317723 hours remaining, 238.492188 MB of memory in use. ENERGY: 10600 1332.0288 8588.4143 13281.8558 88.4276 -246492.0051 13137.1109 84.1621 0.0000 12703.3451 -197276.6603 73.0063 -209980.0054 -197188.3359 73.1681 -38.4761 -6.1982 776414.2315 -0.3113 -0.4558 PRESSURE: 10640 -125.067 -120.42 34.2917 -97.8066 -291.921 -76.9836 29.1727 -49.9257 -386.122 GPRESSURE: 10640 -113.226 -70.2977 10.0178 -55.9782 -244.087 -65.9603 23.1297 -45.8287 -341.243 PRESSAVG: 10640 37.7031 -22.5517 -25.8406 -11.8714 -4.10787 26.9923 -24.4647 73.4555 -5.67952 GPRESSAVG: 10640 36.3553 -24.2085 -26.7219 -13.8934 -3.10477 26.4532 -18.9642 72.388 -5.3466 TIMING: 10640 CPU: 62.8105, 0.00577/step Wall: 62.8105, 0.00576999/step, 0.000256444 hours remaining, 238.375000 MB of memory in use. ENERGY: 10640 1334.2344 8586.4405 13302.5452 100.2628 -246397.3170 12988.3531 83.4512 0.0000 12730.8132 -197271.2167 73.1642 -210002.0299 -197182.7247 73.0258 -267.7037 -232.8522 776557.3219 9.3052 9.3013 PRESSURE: 10680 -99.3929 -88.3315 -47.2204 -62.4864 195.789 22.3267 -69.9958 39.7637 11.4157 GPRESSURE: 10680 -73.4976 -77.8382 -93.1869 -102.806 210.682 1.38033 -70.9537 32.333 70.4295 PRESSAVG: 10680 -29.5471 -60.2118 5.346 -29.1805 32.1298 5.04882 -12.3935 24.6559 5.82987 GPRESSAVG: 10680 -29.7615 -62.5697 2.06602 -25.6532 31.8104 7.81667 -12.3601 18.5641 6.75166 TIMING: 10680 CPU: 63.039, 0.00571093/step Wall: 63.039, 0.00571093/step, 0.000190364 hours remaining, 238.492188 MB of memory in use. ENERGY: 10680 1311.9088 8609.6193 13269.6468 95.9700 -246470.2943 13104.4128 84.2964 0.0000 12772.2851 -197222.1552 73.4025 -209994.4402 -197133.1275 73.2291 35.9372 69.2048 776041.9830 2.8042 2.9335 PRESSURE: 10720 -198.868 -8.90856 -25.1835 8.21038 -212.003 118.822 -28.4486 68.8309 -290.719 GPRESSURE: 10720 -207.088 60.4643 7.11539 48.3832 -127.495 109.317 -27.3576 82.3839 -253.017 PRESSAVG: 10720 -24.7293 -80.9421 -45.3475 -62.5289 14.7124 0.562351 -55.8163 -12.7001 3.09906 GPRESSAVG: 10720 -24.8447 -77.0937 -47.2233 -64.9069 14.9328 -4.76248 -57.6889 -1.03142 2.42544 TIMING: 10720 CPU: 63.2675, 0.00571418/step Wall: 63.2675, 0.00571418/step, 0.000126982 hours remaining, 238.492188 MB of memory in use. ENERGY: 10720 1340.0313 8544.1250 13277.2903 95.8466 -246324.6531 13000.8605 81.8401 0.0000 12793.5475 -197191.1119 73.5247 -209984.6594 -197103.6972 73.4629 -233.8634 -195.8666 776379.7747 -2.3059 -2.4955 PRESSURE: 10760 15.5394 54.7769 28.1017 77.1438 90.6665 -9.48394 4.47155 -81.9922 6.40096 GPRESSURE: 10760 79.485 34.8429 -8.2321 47.0939 96.2172 29.3133 -13.4613 -101.851 30.2111 PRESSAVG: 10760 -17.2266 -25.1953 -14.2599 -4.46307 31.5249 29.9728 -30.2922 -36.725 2.07928 GPRESSAVG: 10760 -16.9568 -30.0401 -9.98137 -2.51294 33.5784 32.4825 -28.959 -47.0109 -0.0168674 TIMING: 10760 CPU: 63.4967, 0.00573035/step Wall: 63.4967, 0.00573035/step, 6.36705e-05 hours remaining, 238.492188 MB of memory in use. ENERGY: 10760 1340.8046 8588.4837 13280.7961 88.1512 -246619.9645 13285.8005 84.3007 0.0000 12739.3915 -197212.2362 73.2135 -209951.6277 -197121.9770 73.4115 37.5356 68.6378 775457.9215 5.4592 5.5349 PRESSURE: 10800 -30.1432 -195.221 -58.9143 -159.188 -27.1443 168.191 -63.6731 92.9591 -42.5208 GPRESSURE: 10800 -40.237 -188.81 -55.4474 -101.047 42.4973 143.564 -1.54832 77.8373 -0.307321 PRESSAVG: 10800 -53.0033 -114.769 -55.0403 -88.0043 34.8461 84.8862 -66.852 6.66837 -5.10924 GPRESSAVG: 10800 -51.9478 -114.058 -53.1666 -88.4787 32.7884 81.534 -66.5745 13.8442 -4.05988 TIMING: 10800 CPU: 63.7236, 0.00567151/step Wall: 63.7236, 0.00567151/step, 0 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: 10800 1359.6083 8558.8395 13309.9495 94.5781 -246488.9763 13138.0328 83.7348 0.0000 12753.4374 -197190.7959 73.2942 -209944.2333 -197102.3801 73.3626 -33.2694 0.6510 775750.5456 -7.7555 -7.7398 TCL: Setting parameter langevintemp to 77 TCL: Setting parameter langevinpistontemp to 77 TCL: Running for 600 steps PRESSURE: 10800 -28.6502 -194.37 -58.8034 -158.336 -24.8596 169.195 -63.562 93.9623 -43.974 GPRESSURE: 10800 -40.2656 -188.866 -55.6486 -101.103 42.4563 143.573 -1.74944 77.8461 -0.3792 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10800 1359.6083 8558.8395 13309.9495 94.5781 -246488.9759 13138.0328 83.7348 0.0000 12753.1013 -197191.1316 73.2922 -209944.2330 -197102.0201 73.2922 -32.4946 0.6039 775750.5456 -32.4946 0.6039 PRESSURE: 10840 -170.585 -140.875 -9.09932 -103.78 70.6519 67.4872 -8.7843 12.3342 -33.3237 GPRESSURE: 10840 -100.271 -89.4962 -37.9874 -145.098 87.2079 62.1446 -20.6159 44.3109 -17.1553 PRESSAVG: 10840 -39.4445 -96.7513 -26.0781 -55.2205 56.1262 87.3633 -30.123 21.4666 7.35119 GPRESSAVG: 10840 -39.6274 -95.2599 -26.8765 -54.7098 58.5237 91.2658 -33.42 19.2512 6.12623 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 10840 CPU: 63.9648, 0.00572691/step Wall: 63.9648, 0.00572691/step, 0.000890853 hours remaining, 238.453125 MB of memory in use. ENERGY: 10840 1333.4335 8519.7684 13290.0800 89.6850 -246411.5789 13113.7920 77.4954 0.0000 12815.6948 -197171.6298 73.6520 -209987.3247 -197079.8502 73.6147 -44.4189 -10.0728 775777.9889 8.0110 8.3409 PRESSURE: 10880 -112.311 -45.2504 3.88094 -22.873 -152.54 115.209 -0.399666 66.8688 -6.45549 GPRESSURE: 10880 -110.183 -48.0297 -8.65657 -45.4246 -84.7007 110.702 -22.7956 83.6377 26.2663 PRESSAVG: 10880 -60.8318 -115.002 -3.55853 -86.3146 58.353 5.48236 -8.62056 -46.0892 -8.94713 GPRESSAVG: 10880 -60.89 -117.559 -3.4679 -88.8194 57.9109 1.68461 -10.9127 -47.3602 -8.92657 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 10880 CPU: 64.1927, 0.00569774/step Wall: 64.1927, 0.00569774/step, 0.000823008 hours remaining, 238.492188 MB of memory in use. ENERGY: 10880 1314.0149 8543.5229 13303.5021 95.4843 -246248.6835 12957.8003 80.5643 0.0000 12780.1549 -197173.6398 73.4477 -209953.7947 -197082.2880 73.5855 -90.4356 -56.2058 775486.3698 -3.8086 -3.9685 PRESSURE: 10920 -50.5118 -63.8683 71.0067 -48.9994 -25.0098 12.2254 75.5563 -24.3979 -215.06 GPRESSURE: 10920 -15.5096 -66.6357 77.0635 -53.9506 -13.5845 40.1211 128.72 -53.5567 -156.652 PRESSAVG: 10920 -26.7289 -84.4977 -23.4938 -68.1237 41.2566 72.8893 -18.2604 30.188 -17.7767 GPRESSAVG: 10920 -27.326 -79.9407 -19.8636 -69.7043 38.9464 76.9309 -17.255 33.5594 -14.892 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 10920 CPU: 64.4209, 0.00570656/step Wall: 64.4209, 0.00570655/step, 0.000760873 hours remaining, 238.453125 MB of memory in use. ENERGY: 10920 1325.2915 8606.1777 13306.6986 99.8181 -246431.8105 13059.3218 79.9738 0.0000 12815.7529 -197138.7761 73.6523 -209954.5290 -197044.5999 73.5424 -96.8604 -61.9152 775466.9937 -1.0830 -1.0906 PRESSURE: 10960 -126.394 25.4784 10.8266 30.0287 -111.781 -35.3232 3.20558 -43.3918 -231.204 GPRESSURE: 10960 -86.0468 -17.6013 -0.386784 -4.55496 -49.0491 23.1739 -15.1091 -31.8626 -241.915 PRESSAVG: 10960 -3.94467 -61.5644 33.0038 -51.3365 3.47414 -17.0604 33.4695 -32.8576 7.50193 GPRESSAVG: 10960 -5.34027 -62.8112 29.5058 -51.9955 4.96261 -17.3161 34.6154 -37.238 7.62891 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 10960 CPU: 64.65, 0.00572595/step Wall: 64.65, 0.00572596/step, 0.000699839 hours remaining, 238.492188 MB of memory in use. ENERGY: 10960 1364.2080 8637.5738 13320.2843 88.0516 -246376.5287 13013.9490 82.8996 0.0000 12750.8536 -197118.7087 73.2793 -209869.5624 -197029.9837 73.5467 -156.4599 -125.6704 775652.6913 2.3438 2.4171 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 11000 WRITING COORDINATES TO RESTART FILE AT STEP 11000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 11000 -358.06 -23.3927 -144.961 -37.6807 -43.0567 4.48892 -154.16 6.09702 -80.0361 GPRESSURE: 11000 -294.198 -12.0852 -122.251 -29.4975 -14.3612 -30.0838 -160.505 -18.4006 -66.8014 PRESSAVG: 11000 -4.33278 -15.3343 -62.2327 -20.2662 -11.4341 13.5598 -75.3103 8.45437 -18.1405 GPRESSAVG: 11000 -5.05117 -17.6426 -65.5514 -13.4935 -10.924 14.7318 -72.1238 10.041 -18.0216 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 11000 CPU: 64.9165, 0.00666234/step Wall: 64.9165, 0.00666234/step, 0.00074026 hours remaining, 238.492188 MB of memory in use. ENERGY: 11000 1373.5189 8584.9881 13289.7324 89.4076 -246388.7925 13061.2363 83.1633 0.0000 12854.2270 -197052.5189 73.8734 -209906.7459 -196964.5768 73.8485 -160.3842 -125.1201 775803.0384 -11.3025 -11.3323 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11000 PRESSURE: 11040 -46.6147 4.49567 -12.8605 -20.916 -108.054 -63.0229 5.70089 -31.9343 50.9238 GPRESSURE: 11040 -32.693 -57.276 -0.978442 16.7157 -57.7425 -80.1289 -24.7709 5.09537 80.8207 PRESSAVG: 11040 -17.5488 20.4291 -33.6615 -3.6935 1.11988 -25.7542 -32.2644 -10.2173 2.24293 GPRESSAVG: 11040 -17.8011 19.2779 -32.4601 -10.0503 1.92269 -30.7915 -32.423 -7.4111 2.17494 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 11040 CPU: 65.1451, 0.00571512/step Wall: 65.1451, 0.00571512/step, 0.000571512 hours remaining, 238.492188 MB of memory in use. ENERGY: 11040 1327.2761 8568.8658 13287.3955 88.0929 -246352.1927 13115.9793 84.7178 0.0000 12839.8688 -197039.9966 73.7909 -209879.8654 -196950.6299 74.0073 -34.5817 -3.2050 775565.5616 -4.7286 -4.5678 PRESSURE: 11080 -155.76 -112.273 -50.9167 -116.893 -205.791 128.975 -24.7661 146.73 33.1669 GPRESSURE: 11080 -92.986 -125.733 -45.3239 -103.871 -155.554 98.8474 1.82943 133.109 30.0103 PRESSAVG: 11080 -21.7136 -73.7493 -20.4811 -89.4076 25.3787 58.8924 3.84337 96.0386 -6.45486 GPRESSAVG: 11080 -21.4503 -68.7741 -17.8186 -88.4148 24.0964 62.8517 2.95226 89.209 -6.69407 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 11080 CPU: 65.3739, 0.00571977/step Wall: 65.3739, 0.00571977/step, 0.000508424 hours remaining, 238.539062 MB of memory in use. ENERGY: 11080 1330.8020 8663.9343 13282.7022 95.0412 -246304.8231 12962.5707 77.4487 0.0000 12871.1955 -197021.1285 73.9709 -209892.3240 -196931.6895 73.9958 -109.4613 -72.8434 775994.2066 -0.9299 -1.3493 PRESSURE: 11120 -119.103 -37.5701 -53.4405 -47.8687 -175.581 31.1162 -33.5785 3.49549 162.623 GPRESSURE: 11120 -92.6776 -74.1268 -54.564 -54.6957 -100.921 18.6619 -32.1241 17.1507 159.595 PRESSAVG: 11120 -42.767 -46.9921 -8.1379 -52.2328 49.6059 47.6806 18.0755 41.0866 15.0087 GPRESSAVG: 11120 -41.9298 -54.4804 -11.5731 -49.053 51.9997 46.4599 14.9654 47.393 11.8258 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 11120 CPU: 65.6004, 0.00566447/step Wall: 65.6004, 0.00566448/step, 0.00044057 hours remaining, 238.437500 MB of memory in use. ENERGY: 11120 1336.3581 8611.6330 13299.0622 91.2097 -246491.8834 13151.1508 73.4927 0.0000 12936.9082 -196992.0686 74.3486 -209928.9769 -196900.1719 74.0520 -44.0202 -11.3342 775557.9540 7.2825 7.2985 PRESSURE: 11160 -235.602 16.1753 -146.999 21.5252 -46.7915 44.3349 -130.684 -7.02944 -145.24 GPRESSURE: 11160 -180.134 18.3244 -111.743 20.5999 -36.6238 54.1541 -96.4632 -13.4586 -110.291 PRESSAVG: 11160 -19.2768 -27.4211 -68.1244 -31.6838 14.0981 84.8311 -51.3266 40.6872 -7.02477 GPRESSAVG: 11160 -19.1213 -22.0215 -65.3357 -33.7657 11.1472 86.9297 -45.7405 35.3 -5.12913 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 11160 CPU: 65.8294, 0.00572488/step Wall: 65.8294, 0.00572488/step, 0.000381658 hours remaining, 238.476562 MB of memory in use. ENERGY: 11160 1345.3797 8623.8254 13294.7394 96.1123 -246351.7187 13021.5705 78.6041 0.0000 12926.8384 -196964.6489 74.2907 -209891.4874 -196873.4305 74.2711 -142.5447 -109.0163 776028.9096 -4.0678 -4.3677 PRESSURE: 11200 -95.9899 -165.156 0.832544 -148.142 -116.665 18.1071 -3.03421 -33.7718 157.314 GPRESSURE: 11200 -21.8053 -167.507 23.4486 -171.006 -91.423 8.51061 3.14826 19.9362 164.589 PRESSAVG: 11200 -27.381 -61.4133 -13.0313 -46.617 28.7083 64.6698 -2.0783 17.274 0.470377 GPRESSAVG: 11200 -26.8229 -59.5851 -16.0711 -52.3852 28.4226 59.7909 -3.43723 23.1864 0.61234 TIMING: 11200 CPU: 66.0588, 0.00573491/step Wall: 66.0588, 0.00573491/step, 0.000318606 hours remaining, 238.437500 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: 11200 1335.4846 8605.3902 13292.4998 93.9057 -246315.1329 13050.1466 80.4056 0.0000 12910.1518 -196947.1485 74.1948 -209857.3003 -196853.5308 74.2757 -18.4471 17.1202 775476.9890 0.5992 0.7374 PRESSURE: 11240 -283.289 -44.5515 -36.6441 -37.5928 -216.924 224.082 -44.8774 154.481 -64.7371 GPRESSURE: 11240 -238.928 -27.2618 -27.4933 -15.7794 -182.987 216.577 -35.3977 84.8261 -37.319 PRESSAVG: 11240 -44.9029 -55.1519 -54.1655 -42.6704 12.7836 99.6491 -64.6025 37.8236 -9.88995 GPRESSAVG: 11240 -44.965 -54.9374 -51.1452 -37.0284 12.6625 101.634 -66.032 37.819 -10.1288 TIMING: 11240 CPU: 66.2896, 0.00576815/step Wall: 66.2896, 0.00576815/step, 0.000256362 hours remaining, 238.437500 MB of memory in use. ENERGY: 11240 1380.8308 8601.4457 13319.3282 98.4579 -246232.4626 12924.7746 78.5534 0.0000 12904.0770 -196924.9949 74.1599 -209829.0719 -196836.1961 74.1725 -188.3167 -153.0778 775283.7941 -14.0031 -14.1438 PRESSURE: 11280 114.926 -14.3516 -80.025 6.44329 203.329 67.9778 -80.7604 20.4909 193.105 GPRESSURE: 11280 143.421 -58.024 -127.279 -33.9962 296.52 111.439 -109.527 18.9671 178.489 PRESSAVG: 11280 -53.0433 -21.7259 -23.738 -13.9506 75.1271 71.5593 -27.1076 12.5967 20.455 GPRESSAVG: 11280 -51.2831 -27.4655 -29.3852 -13.9643 75.778 76.0002 -28.5952 6.62104 18.8565 TIMING: 11280 CPU: 66.5213, 0.0057933/step Wall: 66.5213, 0.0057933/step, 0.00019311 hours remaining, 238.437500 MB of memory in use. ENERGY: 11280 1332.5009 8609.3898 13309.5289 94.8631 -246620.8495 13329.5255 80.3120 0.0000 12946.1788 -196918.5507 74.4019 -209864.7295 -196827.5237 74.3051 170.4532 206.1436 774452.1646 14.1796 14.4505 PRESSURE: 11320 -208.522 -119.014 -35.2861 -95.3473 -112.997 157.169 -34.5496 91.2237 -157.289 GPRESSURE: 11320 -174.342 -92.3504 -20.9564 -96.1155 -57.889 151.239 -40.0383 54.2254 -149.417 PRESSAVG: 11320 -33.9662 -83.8084 -49.7915 -56.0302 36.1393 113.87 -50.4436 57.6207 -1.64516 GPRESSAVG: 11320 -36.5597 -79.1399 -44.1828 -54.7428 37.7441 107.514 -50.3406 63.5565 -0.858953 TIMING: 11320 CPU: 66.7502, 0.00572272/step Wall: 66.7502, 0.00572272/step, 0.000127172 hours remaining, 238.437500 MB of memory in use. ENERGY: 11320 1378.7986 8643.5544 13332.4248 87.4851 -246257.7678 12887.4578 83.6978 0.0000 12939.6436 -196904.7056 74.3643 -209844.3493 -196814.6689 74.4246 -159.6024 -127.2158 775271.6989 0.1760 0.1085 PRESSURE: 11360 135.859 -76.2299 -99.8352 -36.1019 317.584 -87.0043 -102.286 -122.221 192.905 GPRESSURE: 11360 175.072 -137.045 -85.768 -12.7565 365.157 -42.0829 -100.122 -123.905 214.953 PRESSAVG: 11360 -42.1558 -80.4964 -45.7887 -49.5383 56.0176 33.4415 -47.0378 -19.4058 18.2751 GPRESSAVG: 11360 -42.1867 -84.4859 -44.8159 -51.6196 56.3519 43.1556 -42.4542 -25.1534 17.5321 TIMING: 11360 CPU: 66.9771, 0.00567143/step Wall: 66.9771, 0.00567143/step, 6.30159e-05 hours remaining, 238.515625 MB of memory in use. ENERGY: 11360 1347.2529 8580.3806 13320.3068 86.8323 -246566.6897 13252.2411 90.4898 0.0000 12996.9320 -196892.2542 74.6935 -209889.1861 -196800.2111 74.5413 215.4493 251.7274 774273.4689 10.7123 10.5658 PRESSURE: 11400 5.36994 -107.068 -43.0829 -78.7282 65.7159 84.5546 -67.5363 64.4363 -70.3516 GPRESSURE: 11400 61.2053 -66.9683 -50.9084 -49.0435 38.5314 78.9995 -86.4443 12.6127 6.27354 PRESSAVG: 11400 -36.192 -72.7713 37.8415 -36.9358 49.9272 32.1296 22.7386 4.12958 7.97276 GPRESSAVG: 11400 -35.9576 -71.1339 36.2589 -35.765 48.8926 25.152 15.9753 5.82896 8.41403 TIMING: 11400 CPU: 67.2027, 0.00564121/step Wall: 67.2027, 0.00564121/step, 0 hours remaining, 238.515625 MB of memory in use. ENERGY: 11400 1346.4091 8678.1053 13286.5729 92.9050 -246445.0445 13110.7057 88.0949 0.0000 12982.4797 -196859.7718 74.6105 -209842.2515 -196768.2648 74.5190 0.2447 35.3368 774532.9683 7.2360 7.1163 TCL: Setting parameter langevintemp to 78 TCL: Setting parameter langevinpistontemp to 78 TCL: Running for 600 steps PRESSURE: 11400 6.32802 -108.093 -42.4986 -79.7525 65.5142 84.9828 -66.9523 64.8648 -70.9903 GPRESSURE: 11400 61.372 -67.0027 -50.8552 -49.078 38.502 78.9157 -86.3915 12.5291 6.25595 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 11400 1346.4091 8678.1053 13286.5729 92.9050 -246445.0445 13110.7059 88.0949 0.0000 12982.1371 -196860.1143 74.6085 -209842.2514 -196769.3765 74.6085 0.2840 35.3766 774532.9683 0.2840 35.3766 PRESSURE: 11440 14.6195 -17.2501 -76.6228 -3.56473 226.437 61.4176 -109.018 52.8769 116.346 GPRESSURE: 11440 24.9958 -75.4025 -64.6844 -12.2036 293.355 87.5674 -133.278 12.1341 139.75 PRESSAVG: 11440 -72.1596 -83.0759 11.2676 -63.4108 58.2323 43.753 -12.1905 27.8436 -11.1885 GPRESSAVG: 11440 -73.589 -76.915 11.5865 -67.4504 56.8774 47.4674 -7.90538 28.5804 -8.44633 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 11440 CPU: 67.4441, 0.00573106/step Wall: 67.4441, 0.00573105/step, 0.000891497 hours remaining, 238.476562 MB of memory in use. ENERGY: 11440 1339.5714 8641.0309 13288.5199 96.3221 -246555.3441 13218.5303 86.1907 0.0000 13024.7975 -196860.3813 74.8537 -209885.1788 -196769.3935 74.7337 119.1342 152.7002 774334.6212 -8.3719 -8.3860 PRESSURE: 11480 -97.4577 -118.408 63.4438 -107.038 76.4711 -99.3438 1.26496 -90.376 16.7405 GPRESSURE: 11480 -13.9401 -69.1736 11.3424 -92.469 101.087 -62.1211 60.2204 -39.5474 1.47013 PRESSAVG: 11480 -50.0253 -78.1721 1.7822 -64.7465 52.4657 -19.2546 -48.9924 -11.7778 6.39246 GPRESSAVG: 11480 -50.8144 -81.957 -0.0416057 -64.8811 56.7277 -25.5825 -52.2831 -7.98827 2.92874 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 11480 CPU: 67.6722, 0.00570195/step Wall: 67.6722, 0.00570195/step, 0.000823615 hours remaining, 238.437500 MB of memory in use. ENERGY: 11480 1335.4316 8637.2226 13291.7864 86.3744 -246448.9935 13155.7922 85.3530 0.0000 13040.4760 -196816.5572 74.9438 -209857.0332 -196726.1046 74.9266 -1.4154 29.5391 775073.4032 2.9443 2.9473 PRESSURE: 11520 151.91 -76.6711 -96.9476 -73.5398 183.813 26.4668 -139.623 3.47992 153.143 GPRESSURE: 11520 134.301 -88.5378 -104.894 -95.463 229.47 11.6933 -149.903 -0.418124 218.921 PRESSAVG: 11520 -37.0168 -93.2819 21.7145 -87.1747 59.0089 38.5783 -30.3798 30.8335 1.5021 GPRESSAVG: 11520 -36.3085 -96.2509 22.4989 -80.1193 55.8857 41.8651 -25.0729 24.8628 4.53902 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 11520 CPU: 67.8989, 0.00566806/step Wall: 67.8989, 0.00566806/step, 0.000755742 hours remaining, 238.679688 MB of memory in use. ENERGY: 11520 1312.5417 8668.2209 13286.6809 91.5739 -246603.8352 13350.2281 76.7458 0.0000 13004.3462 -196813.4978 74.7362 -209817.8441 -196724.2013 74.8455 162.9554 194.2304 774609.7372 7.8314 8.0387 PRESSURE: 11560 -57.2568 -79.4703 -88.7212 -61.8152 22.6195 -17.7856 -108.296 -26.5903 -6.84992 GPRESSURE: 11560 8.59324 -57.7167 -64.6865 -25.6276 65.7609 -27.2212 -129.652 -67.3523 -18.6268 PRESSAVG: 11560 -5.69949 -48.0606 -88.0454 -38.3903 17.8054 10.4547 -120.533 -8.42691 -6.48328 GPRESSAVG: 11560 -5.09724 -42.8813 -90.376 -47.1685 18.2852 9.20476 -123.137 -2.74046 -8.20317 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 11560 CPU: 68.1259, 0.00567402/step Wall: 68.1259, 0.00567402/step, 0.000693491 hours remaining, 238.695312 MB of memory in use. ENERGY: 11560 1358.7403 8656.3266 13317.7752 93.8091 -246438.8644 13133.9723 77.9749 0.0000 13034.7220 -196765.5440 74.9107 -209800.2660 -196676.5406 74.8405 -13.8291 18.5758 774908.1250 1.8742 1.6616 PRESSURE: 11600 36.2745 -0.723275 24.4469 51.7801 236.358 62.739 25.4905 49.5307 45.5874 GPRESSURE: 11600 69.6931 -95.8479 39.2576 73.5985 266.92 67.5984 60.5064 19.4131 82.0305 PRESSAVG: 11600 -49.6905 -78.657 -44.1075 -41.9805 41.7837 -10.7226 -49.1637 -19.6274 -2.48167 GPRESSAVG: 11600 -51.8048 -79.0874 -41.4261 -37.9113 42.9727 -10.5562 -50.313 -23.3403 -0.920808 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 11600 CPU: 68.3513, 0.00563655/step Wall: 68.3513, 0.00563655/step, 0.000626283 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: 11600 1347.2411 8633.1749 13288.5359 99.8477 -246536.0765 13275.1031 84.3609 0.0000 13056.7118 -196751.1011 75.0371 -209807.8129 -196661.0625 75.0745 106.0732 139.5477 773926.3011 -3.4628 -3.2510 PRESSURE: 11640 -1.85901 -166.454 -43.3446 -112.428 46.0643 37.3149 -26.9368 26.2953 -212.594 GPRESSURE: 11640 64.061 -121.383 -55.9368 -93.025 37.8274 71.0429 -1.41207 26.8759 -178.088 PRESSAVG: 11640 24.229 -85.6424 -5.66921 -27.5775 -20.4296 64.8987 5.69012 45.2792 14.0141 GPRESSAVG: 11640 26.9241 -90.4315 -4.43407 -27.3587 -22.9839 61.8549 2.21132 48.3083 13.3978 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 11640 CPU: 68.5799, 0.00571414/step Wall: 68.5799, 0.00571414/step, 0.000571414 hours remaining, 238.722656 MB of memory in use. ENERGY: 11640 1364.9240 8693.4206 13298.3599 99.5270 -246379.7383 13025.3473 85.3991 0.0000 13096.8387 -196715.9217 75.2677 -209812.7604 -196624.6944 75.1528 -56.1296 -25.4000 774135.0234 5.9378 5.7793 PRESSURE: 11680 -20.6056 -48.7309 -52.0503 -2.3676 103.481 131.852 -33.0418 113.215 -142.449 GPRESSURE: 11680 20.9144 21.3599 -100.857 -81.0963 135.385 125.209 -0.711982 119.538 -113.322 PRESSAVG: 11680 -30.4966 -93.0727 -57.3433 -43.2515 28.0318 30.6456 -38.7638 12.2027 6.94646 GPRESSAVG: 11680 -29.1035 -85.3431 -61.0277 -46.3424 27.9805 33.5914 -33.4126 12.5317 5.36228 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 11680 CPU: 68.805, 0.00562888/step Wall: 68.805, 0.00562888/step, 0.000500345 hours remaining, 238.722656 MB of memory in use. ENERGY: 11680 1360.9672 8643.8858 13295.2457 93.2856 -246420.3820 13131.1799 81.5058 0.0000 13088.5766 -196725.7354 75.2202 -209814.3120 -196631.5657 75.1036 -19.8578 14.3257 774483.9820 1.4939 1.4131 PRESSURE: 11720 -43.1228 -72.8079 149.268 -57.9514 -108.53 -24.3465 152.99 -18.7908 -36.2301 GPRESSURE: 11720 -40.9503 -62.2126 148.87 -4.25547 -71.9381 8.38891 114.651 -22.615 26.0293 PRESSAVG: 11720 -53.6446 -68.205 -20.447 -38.3247 69.2662 -17.6781 -7.14182 -19.3358 8.31177 GPRESSAVG: 11720 -58.5401 -71.6186 -22.4315 -33.2254 69.9948 -16.4306 -8.30075 -20.9884 11.2924 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 11720 CPU: 69.0317, 0.00566626/step Wall: 69.0317, 0.00566626/step, 0.000440709 hours remaining, 238.726562 MB of memory in use. ENERGY: 11720 1342.9003 8663.0324 13298.8711 93.4468 -246283.4604 13028.1739 80.9235 0.0000 13070.2339 -196705.8786 75.1148 -209776.1125 -196614.6204 75.2110 -62.6276 -28.9530 774638.1038 7.9778 7.5824 PRESSURE: 11760 -162.217 37.7181 -46.0134 28.5935 189.804 -82.3267 -68.9683 -65.6011 -128.843 GPRESSURE: 11760 -114.245 -5.00235 -31.0963 39.4397 206.661 -95.4076 -91.0511 -39.5912 -93.7147 PRESSAVG: 11760 -55.0886 -39.2924 -1.80569 -35.6497 32.7083 -27.6536 -15.0939 -17.682 -0.222825 GPRESSAVG: 11760 -51.6549 -45.8003 2.57214 -32.9415 33.2155 -30.2445 -17.0664 -18.9948 -3.47932 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 11760 CPU: 69.2583, 0.00566632/step Wall: 69.2583, 0.00566632/step, 0.000377754 hours remaining, 238.738281 MB of memory in use. ENERGY: 11760 1350.7639 8641.4658 13305.7076 93.0441 -246215.8093 12968.6677 78.2578 0.0000 13110.7030 -196667.1992 75.3474 -209777.9023 -196575.7402 75.3654 -33.7520 -0.4330 774904.7341 -7.5344 -7.3062 PRESSURE: 11800 -170.903 34.6704 51.1662 -0.950098 50.5505 43.9938 60.2478 -21.2729 -63.3202 GPRESSURE: 11800 -144.396 89.6617 100.53 -13.8522 111.093 83.1251 -4.59466 36.724 -51.6471 PRESSAVG: 11800 -67.8385 -22.3731 12.4729 -49.8704 80.906 36.2056 4.55447 13.8409 6.82957 GPRESSAVG: 11800 -72.1292 -20.1198 13.3818 -55.7098 86.8249 38.4573 5.70958 13.2045 5.75155 TIMING: 11800 CPU: 69.486, 0.00569087/step Wall: 69.486, 0.00569088/step, 0.00031616 hours remaining, 238.703125 MB of memory in use. ENERGY: 11800 1369.0835 8702.9341 13288.2127 94.7090 -246268.3125 12943.0667 82.0863 0.0000 13132.7859 -196655.4342 75.4743 -209788.2201 -196562.1854 75.4295 -61.2242 -28.3167 774908.6683 6.6324 6.8158 PRESSURE: 11840 -48.0593 8.30372 -34.2322 -13.9324 -42.3702 232.849 -28.8294 143.679 -125.934 GPRESSURE: 11840 33.1267 22.3957 -18.2155 22.6366 -53.151 206.605 3.04295 110.783 -91.265 PRESSAVG: 11840 -57.4219 -6.68387 -34.8236 -37.1041 37.6237 87.7286 -23.0259 2.55892 1.25387 GPRESSAVG: 11840 -53.8704 -6.27783 -30.3174 -37.3135 34.0811 86.5981 -24.2126 4.43869 1.52013 TIMING: 11840 CPU: 69.7108, 0.00561994/step Wall: 69.7108, 0.00561994/step, 0.000249775 hours remaining, 238.742188 MB of memory in use. ENERGY: 11840 1364.7386 8711.4464 13339.9470 95.3491 -246381.5864 13048.9820 78.9719 0.0000 13102.1016 -196640.0498 75.2980 -209742.1514 -196546.8345 75.4118 -72.1213 -37.0964 774482.9754 -6.1814 -6.0897 PRESSURE: 11880 9.1942 -87.713 -39.7644 -87.5924 109.803 22.3911 -44.1403 -51.2454 -68.3167 GPRESSURE: 11880 12.4093 -74.5703 -73.7722 -139.288 194.527 102.514 -70.3653 -46.9482 -54.4478 PRESSAVG: 11880 -57.216 -72.3662 3.55585 -85.5017 74.3018 54.7774 5.61889 -31.6883 -4.34697 GPRESSAVG: 11880 -53.939 -71.3188 -2.78474 -83.7669 71.1986 61.1885 8.30781 -32.5164 -3.84383 TIMING: 11880 CPU: 69.937, 0.00565513/step Wall: 69.937, 0.00565514/step, 0.000188505 hours remaining, 238.746094 MB of memory in use. ENERGY: 11880 1376.3863 8683.2866 13293.5337 93.3775 -246217.1223 12936.5739 78.6208 0.0000 13118.1940 -196637.1496 75.3904 -209755.3436 -196547.0454 75.3571 16.8933 50.8294 774453.7084 4.2463 4.4719 PRESSURE: 11920 -161.82 -90.9996 125.122 -54.1766 112.512 42.054 115.447 3.04853 -24.2422 GPRESSURE: 11920 -67.2868 -65.0885 98.7281 -33.511 98.7811 16.5402 55.2667 24.4623 -6.09887 PRESSAVG: 11920 -74.9331 -110.895 -34.5027 -92.2859 59.3183 32.2149 -46.4978 -21.6833 7.46107 GPRESSAVG: 11920 -74.999 -104.758 -31.4733 -95.6899 59.9319 24.0934 -50.4627 -22.8972 6.7407 TIMING: 11920 CPU: 70.1663, 0.00573228/step Wall: 70.1663, 0.00573228/step, 0.000127384 hours remaining, 238.789062 MB of memory in use. ENERGY: 11920 1343.3827 8723.0960 13289.2796 97.1178 -246529.5665 13185.1267 79.8501 0.0000 13174.7169 -196636.9967 75.7153 -209811.7137 -196547.6146 75.4821 -24.5169 8.4651 774485.0447 -2.7179 -2.7755 PRESSURE: 11960 -21.6743 -180.067 -44.7897 -133.55 93.8029 33.4293 -59.6333 30.378 93.1981 GPRESSURE: 11960 -7.3241 -208.586 -9.55768 -165.992 151.182 10.2667 -62.0651 26.0933 114.631 PRESSAVG: 11960 -1.83551 -116.527 3.15822 -69.9947 24.4728 12.7982 -9.81664 -6.39944 11.363 GPRESSAVG: 11960 -3.55143 -125.278 0.717504 -66.7205 24.2174 11.6105 1.81802 0.0864896 13.1479 TIMING: 11960 CPU: 70.3938, 0.00568754/step Wall: 70.3938, 0.00568754/step, 6.31949e-05 hours remaining, 238.718750 MB of memory in use. ENERGY: 11960 1357.6812 8710.2860 13300.8525 94.6760 -246357.9025 13076.8138 80.2188 0.0000 13092.6571 -196644.7171 75.2437 -209737.3743 -196554.4939 75.5430 55.1089 86.1629 774076.4575 11.3334 11.2713 PRESSURE: 12000 -47.5263 -118.563 -1.86759 -81.013 19.4308 -96.4381 -34.1025 -70.361 -254.931 GPRESSURE: 12000 24.4898 -76.0923 -1.34993 6.35817 5.31101 -99.0528 -81.4748 -54.0519 -214.331 PRESSAVG: 12000 -35.5777 -112.744 24.3411 -72.349 63.0576 -71.6578 -1.10338 -48.472 0.943302 GPRESSAVG: 12000 -32.9561 -110.767 22.2377 -68.8152 61.9025 -68.72 -9.61204 -53.0059 -0.749847 TIMING: 12000 CPU: 70.6226, 0.0057203/step Wall: 70.6226, 0.0057203/step, 0 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: 12000 1346.7570 8728.9002 13302.6736 92.5366 -246361.4326 13000.1477 86.2799 0.0000 13163.7811 -196640.3563 75.6524 -209804.1374 -196549.0815 75.5209 -94.3421 -61.5102 774318.8197 9.4744 9.3989 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 12000 WRITING COORDINATES TO RESTART FILE AT STEP 12000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 79 TCL: Setting parameter langevinpistontemp to 79 TCL: Running for 600 steps PRESSURE: 12000 -46.3954 -120.722 -2.98479 -83.172 20.4944 -95.8294 -35.2197 -69.7524 -251.91 GPRESSURE: 12000 24.2674 -76.2145 -1.40692 6.23616 5.01842 -98.9514 -81.5318 -53.9507 -214.355 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 12000 1346.7570 8728.9002 13302.6736 92.5366 -246361.4334 13000.1478 86.2799 0.0000 13163.4375 -196640.7006 75.6505 -209804.1381 -196546.4760 75.6505 -92.6036 -61.6897 774318.8197 -92.6036 -61.6897 PRESSURE: 12040 -76.0493 -110.983 4.14626 -93.0923 91.819 -25.7808 -16.2753 -14.5887 -3.46406 GPRESSURE: 12040 -44.9865 -132.156 13.1377 -150.896 145.757 -35.3815 -49.2794 51.1765 3.59699 PRESSAVG: 12040 -40.864 -44.5345 -53.009 -16.0661 51.0584 3.35453 -81.5081 15.6359 -12.0859 GPRESSAVG: 12040 -44.7861 -46.7785 -46.3369 -18.3618 53.7671 0.32143 -84.8391 15.0717 -10.4881 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12040 CPU: 70.9037, 0.00568544/step Wall: 70.9037, 0.00568544/step, 0.000884401 hours remaining, 238.761719 MB of memory in use. ENERGY: 12040 1330.9493 8735.2701 13298.6300 98.5759 -246364.8009 13047.3929 88.5566 0.0000 13147.8753 -196617.5507 75.5610 -209765.4260 -196525.6980 75.6002 4.1019 34.7892 773904.4061 -0.6305 -0.5024 PRESSURE: 12080 -124.547 -142.406 3.86549 -139.411 30.5102 -13.7869 -28.2524 -20.5921 8.68244 GPRESSURE: 12080 -76.9108 -123.902 5.54908 -57.4355 32.9019 -0.255702 8.35295 -52.1885 65.3247 PRESSAVG: 12080 -52.2668 -93.668 -33.289 -84.5326 30.0845 -14.9435 -56.2442 -11.3804 16.0157 GPRESSAVG: 12080 -52.4008 -91.7937 -39.4195 -86.7345 29.0767 -13.6906 -45.642 -8.96636 16.9606 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12080 CPU: 71.1326, 0.00572451/step Wall: 71.1326, 0.00572451/step, 0.000826874 hours remaining, 238.761719 MB of memory in use. ENERGY: 12080 1351.2276 8708.6683 13279.5673 94.7191 -246377.9326 13043.5379 87.0817 0.0000 13225.1053 -196588.0253 76.0049 -209813.1306 -196495.6192 75.7109 -28.4513 7.1053 774216.4235 -2.0555 -2.1212 PRESSURE: 12120 -76.2587 -67.2007 31.2966 -61.5062 -67.7639 -21.3277 -15.0994 -42.3848 45.6823 GPRESSURE: 12120 -45.6086 -85.4335 48.5157 -90.2613 -23.1194 -13.7252 -69.2937 -50.7209 69.8893 PRESSAVG: 12120 -52.9554 -84.4443 73.2445 -82.1414 63.48 -32.21 25.0918 -43.5781 -3.86818 GPRESSAVG: 12120 -51.585 -90.4329 74.4227 -77.271 61.9305 -30.6349 19.1478 -48.2836 -3.28687 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12120 CPU: 71.3583, 0.00564206/step Wall: 71.3583, 0.00564206/step, 0.000752275 hours remaining, 238.773438 MB of memory in use. ENERGY: 12120 1368.2418 8721.7652 13297.5068 99.5452 -246334.7565 13010.6026 84.3507 0.0000 13192.3602 -196560.3841 75.8167 -209752.7443 -196467.2973 75.7610 -32.7801 0.3871 774030.1847 2.2188 2.3529 PRESSURE: 12160 -81.3901 -12.6663 10.5018 -3.07285 2.55545 -11.8143 -0.237144 -53.0927 -168.892 GPRESSURE: 12160 -19.1263 46.7742 36.1566 -12.6593 22.0396 -18.7801 -133.986 -54.7848 -154.388 PRESSAVG: 12160 1.03429 -51.1501 10.3567 -39.9663 1.95659 24.9543 -20.5542 -11.9381 -13.7764 GPRESSAVG: 12160 1.63066 -43.5671 10.6297 -39.5316 3.19497 21.234 -27.7378 -7.67462 -15.9818 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12160 CPU: 71.5869, 0.00571468/step Wall: 71.5869, 0.00571468/step, 0.000698461 hours remaining, 238.773438 MB of memory in use. ENERGY: 12160 1372.6526 8772.6894 13283.9616 93.7473 -246392.1764 13074.5992 78.8368 0.0000 13169.2518 -196546.4376 75.6839 -209715.6894 -196455.6725 75.7746 -82.5756 -50.4915 774514.4187 -3.5952 -3.7187 PRESSURE: 12200 3.59203 -145.195 -24.9287 -150.3 -21.0116 131.172 -32.7289 92.0054 -131.172 GPRESSURE: 12200 49.4288 -196.283 4.90733 -161.543 14.6107 135.39 -37.6136 91.9187 -110.355 PRESSAVG: 12200 -53.5901 -49.5182 -5.82053 -52.0541 43.8105 32.9789 -4.0996 -10.8153 14.3198 GPRESSAVG: 12200 -54.3393 -51.5826 -6.05955 -55.5809 43.2846 35.3882 5.91441 -14.8422 15.5821 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12200 CPU: 71.8142, 0.00568321/step Wall: 71.8142, 0.00568321/step, 0.000631468 hours remaining, 238.738281 MB of memory in use. ENERGY: 12200 1357.7959 8742.7866 13312.6592 83.1742 -246309.0559 13020.1769 77.7424 0.0000 13163.8030 -196550.9176 75.6526 -209714.7207 -196461.1844 75.9041 -49.5305 -15.4385 774624.2089 1.5134 1.5091 PRESSURE: 12240 -6.55846 -119.444 -62.5151 -106.248 86.9035 -152.697 -99.2246 -138.464 140.934 GPRESSURE: 12240 58.5 -51.9991 -79.0136 -146.406 89.3805 -140.037 -34.7872 -149.169 176.325 PRESSAVG: 12240 -29.1621 -64.8219 -14.0805 -61.0622 1.21776 -53.1194 -37.5036 -63.6578 -8.72621 GPRESSAVG: 12240 -29.3654 -62.0203 -17.3568 -63.6954 0.494267 -48.8614 -32.9872 -62.0006 -8.70018 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12240 CPU: 72.0403, 0.00565085/step Wall: 72.0403, 0.00565085/step, 0.000565085 hours remaining, 238.777344 MB of memory in use. ENERGY: 12240 1384.9231 8721.1662 13295.6677 93.1135 -246201.1782 12923.3395 82.6684 0.0000 13196.1713 -196504.1285 75.8386 -209700.2998 -196411.5812 75.8990 73.7595 108.0686 774820.3283 -12.2235 -12.5238 LDB: ============= START OF LOAD BALANCING ============== 84.7436 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 84.7438 LDB: =============== DONE WITH MIGRATION ================ 84.7452 PRESSURE: 12280 77.5227 0.57191 79.4856 17.8572 66.0965 -16.0104 1.61573 8.84414 -11.8766 GPRESSURE: 12280 110.26 -29.3783 63.4687 -6.52298 113.106 -6.75422 -106.212 41.6462 5.63093 PRESSAVG: 12280 -41.4508 -25.1173 24.8872 -10.0978 52.0618 0.0714168 -33.5277 20.5426 -6.79638 GPRESSAVG: 12280 -40.4609 -29.1001 30.8167 -6.25403 52.7976 -1.25246 -45.3495 17.8159 -8.63488 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12280 CPU: 72.2694, 0.00572825/step Wall: 72.2694, 0.00572825/step, 0.000509178 hours remaining, 239.406250 MB of memory in use. ENERGY: 12280 1370.0667 8734.9310 13316.7246 97.2570 -246324.7237 13044.3475 83.5995 0.0000 13201.9388 -196475.8586 75.8717 -209677.7974 -196385.7801 75.8536 43.9142 76.3324 774221.1387 1.2715 1.2339 PRESSURE: 12320 -107.907 -107.293 -38.6638 -87.7936 -20.1428 47.6368 -143.17 34.3761 -61.2878 GPRESSURE: 12320 -67.6204 -100.39 -50.5014 -54.7044 6.62884 70.863 -71.2009 21.2506 -33.8377 PRESSAVG: 12320 -60.3946 -52.3149 19.2335 -31.0058 66.1935 -3.40445 -73.8807 7.5377 -10.0546 GPRESSAVG: 12320 -62.6737 -48.5479 14.4893 -32.1995 66.0375 -4.28767 -65.6896 12.4467 -8.04018 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12320 CPU: 72.5003, 0.00577385/step Wall: 72.5003, 0.00577384/step, 0.000449077 hours remaining, 239.886719 MB of memory in use. ENERGY: 12320 1361.3610 8735.9873 13311.1863 93.4155 -246290.0479 12966.7701 84.8868 0.0000 13274.1800 -196462.2609 76.2869 -209736.4409 -196367.8536 76.1177 -63.1127 -31.6098 774670.0115 -1.4186 -1.5588 PRESSURE: 12360 -70.6007 -54.5335 15.2046 -47.7648 -13.6849 64.6227 -66.7437 11.2529 54.4315 GPRESSURE: 12360 -38.2148 -6.21889 -17.0036 -97.3821 3.28703 75.921 14.5389 111.446 107.421 PRESSAVG: 12360 -27.016 -38.8668 84.2973 -22.4922 45.8982 33.7724 -13.2573 -4.16057 5.23041 GPRESSAVG: 12360 -26.4385 -42.3188 87.6209 -21.6941 45.9742 31.113 -17.6914 -0.306112 4.49806 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12360 CPU: 72.7293, 0.00572394/step Wall: 72.7293, 0.00572394/step, 0.000381596 hours remaining, 239.964844 MB of memory in use. ENERGY: 12360 1375.5524 8713.4132 13330.5062 84.1996 -246274.7803 12961.0896 84.3384 0.0000 13294.4501 -196431.2308 76.4034 -209725.6808 -196336.4306 76.3100 -9.9514 24.1643 774739.0498 8.0375 8.0113 LDB: ============= START OF LOAD BALANCING ============== 85.3195 LDB: Largest compute 2330 load 0.067664 is 18.9% of average load 0.358011 LDB: Average compute 0.009924 is 2.8% of average load 0.358011 LDB: TIME 85.3209 LOAD: AVG 0.358011 MAX 0.405285 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 None MEM: 239.961 MB LDB: TIME 85.3211 LOAD: AVG 0.358011 MAX 0.405285 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 239.965 MB LDB: TIME 85.3212 LOAD: AVG 0.358011 MAX 0.40329 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 239.965 MB LDB: ============== END OF LOAD BALANCING =============== 85.3228 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 85.3259 PRESSURE: 12400 39.852 -75.6992 90.7504 -75.0583 -323.818 -97.1548 47.4564 -155.811 -99.0289 GPRESSURE: 12400 70.8411 -39.3932 89.2312 -82.566 -263.181 -95.3383 47.8024 -123.477 -101.535 PRESSAVG: 12400 14.9748 -49.5649 -2.95422 -48.3146 33.9752 51.2795 -64.2451 -4.31292 -24.2197 GPRESSAVG: 12400 14.3235 -46.5001 -3.5406 -47.8945 32.1321 53.0377 -65.9325 -9.05717 -22.1614 TIMING: 12400 CPU: 72.9652, 0.0058972/step Wall: 72.9652, 0.00589721/step, 0.000327623 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: 12400 1358.2990 8779.6989 13325.9718 100.3758 -246246.9155 12922.6053 81.0389 0.0000 13265.8887 -196413.0371 76.2392 -209678.9258 -196318.7030 76.3007 -127.6650 -97.9583 774524.2303 8.2434 8.0981 PRESSURE: 12440 -204.266 -31.0433 130.905 -23.4856 117.759 31.459 90.5416 -8.06272 96.2922 GPRESSURE: 12440 -163.729 -42.5112 128.347 -53.2831 125.964 27.9225 40.0685 -2.30117 153.716 PRESSAVG: 12440 -18.5514 -65.0626 76.4899 -58.7348 7.71679 56.4101 30.2708 10.2083 23.657 GPRESSAVG: 12440 -18.5628 -62.4234 74.9876 -58.4356 9.67262 54.7072 34.9065 11.0135 21.8477 TIMING: 12440 CPU: 73.1968, 0.0057912/step Wall: 73.1968, 0.0057912/step, 0.000257387 hours remaining, 240.296875 MB of memory in use. ENERGY: 12440 1376.2270 8726.7634 13306.1227 96.4984 -246165.4928 12877.6317 81.7265 0.0000 13298.5918 -196401.9313 76.4272 -209700.5231 -196309.4196 76.3222 3.2618 38.6502 774153.0773 4.2741 4.3192 PRESSURE: 12480 -52.3581 -94.5677 -90.8625 -70.4711 -89.9112 32.9474 -94.4384 -0.0451967 -165.176 GPRESSURE: 12480 0.149581 -71.6354 -97.4704 -21.8175 -64.3932 21.6631 -34.8732 -6.0734 -147.569 PRESSAVG: 12480 -7.50102 -61.0646 -11.1065 -46.8442 24.3508 -0.731766 -35.9127 -38.453 4.67018 GPRESSAVG: 12480 -4.47995 -62.6138 -7.48493 -47.9561 23.3307 -0.189111 -41.2731 -39.0392 2.36543 TIMING: 12480 CPU: 73.4306, 0.00584432/step Wall: 73.4306, 0.00584433/step, 0.000194811 hours remaining, 240.339844 MB of memory in use. ENERGY: 12480 1385.9487 8791.2985 13306.2964 98.8112 -246345.5257 13010.1889 79.3910 0.0000 13292.9391 -196380.6519 76.3947 -209673.5910 -196287.6877 76.4545 -102.4818 -70.6041 774465.7114 7.1733 7.0720 PRESSURE: 12520 15.7486 -75.8089 -90.004 -21.7639 -127.207 19.092 -77.9341 21.9839 103.895 GPRESSURE: 12520 21.7751 -138.861 -89.1743 -18.568 -42.9139 -18.398 -85.7939 39.8001 119.491 PRESSAVG: 12520 59.1086 -85.4358 -18.5864 -48.828 -55.0117 37.1883 -5.67588 18.1813 12.1654 GPRESSAVG: 12520 53.7959 -90.8151 -19.2438 -46.8109 -52.2521 41.4993 -3.46139 16.9283 15.0825 TIMING: 12520 CPU: 73.6589, 0.00570782/step Wall: 73.6589, 0.00570782/step, 0.000126841 hours remaining, 240.292969 MB of memory in use. ENERGY: 12520 1373.5467 8765.4791 13340.7066 94.7184 -246320.5689 13028.9930 86.9622 0.0000 13270.5491 -196359.6139 76.2660 -209630.1630 -196267.6529 76.4698 -2.5214 32.7839 774469.7628 5.4207 5.5421 PRESSURE: 12560 -167.293 -181.951 -10.1322 -134.939 36.7342 42.3483 -4.57827 75.0417 -167.215 GPRESSURE: 12560 -117.105 -113.593 -10.8912 -91.6482 36.4344 38.606 -30.7823 98.7155 -117.979 PRESSAVG: 12560 -118.358 -76.6121 -59.3849 -23.6161 131.048 25.3704 -52.1354 50.8491 13.4083 GPRESSAVG: 12560 -113.896 -74.3477 -63.8029 -22.5287 127.688 25.6063 -50.7637 51.2637 12.789 TIMING: 12560 CPU: 73.8865, 0.00568989/step Wall: 73.8865, 0.00568989/step, 6.3221e-05 hours remaining, 240.417969 MB of memory in use. ENERGY: 12560 1392.3880 8755.5866 13344.2884 95.1034 -246300.4835 13027.0887 88.7672 0.0000 13241.6551 -196355.6061 76.1000 -209597.2611 -196262.9027 76.3952 -99.2577 -66.2166 774405.9236 8.6995 8.8604 PRESSURE: 12600 -107.175 -43.3987 -70.722 -17.0396 92.9286 -4.67598 -62.5055 -32.9111 -15.3041 GPRESSURE: 12600 -107.728 -80.6279 -51.5469 -25.9778 177.219 -47.7475 -30.3675 -6.20927 2.4608 PRESSAVG: 12600 -61.2932 -106.737 -39.5071 -68.6093 3.66507 1.91703 -28.1789 10.4846 -5.73558 GPRESSAVG: 12600 -61.2861 -107.834 -36.6854 -70.8027 5.07624 0.71761 -28.3606 11.9078 -7.19052 TIMING: 12600 CPU: 74.114, 0.00568617/step Wall: 74.114, 0.00568617/step, 0 hours remaining, 240.417969 MB of memory in use. ENERGY: 12600 1374.1749 8688.3487 13326.8812 91.1557 -246362.3925 13109.1569 86.2671 0.0000 13342.6288 -196343.7792 76.6803 -209686.4080 -196249.2833 76.4938 -9.8500 23.9840 774205.5118 -21.1212 -21.1334 TCL: Setting parameter langevintemp to 80 TCL: Setting parameter langevinpistontemp to 80 TCL: Running for 600 steps PRESSURE: 12600 -106.361 -43.939 -70.0526 -17.5802 93.5867 -4.97567 -61.8361 -33.2106 -13.9811 GPRESSURE: 12600 -107.718 -80.6062 -51.664 -25.9564 177.299 -47.9874 -30.4845 -6.44907 2.5192 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 12600 1374.1749 8688.3487 13326.8812 91.1557 -246362.3935 13109.1569 86.2671 0.0000 13342.2824 -196344.1266 76.6783 -209686.4090 -196250.2081 76.6783 -8.9185 24.0334 774205.5118 -8.9185 24.0334 PRESSURE: 12640 -61.7674 -3.73018 -195.157 -2.73598 76.4866 171.232 -181.398 124.912 138.551 GPRESSURE: 12640 -13.0424 14.3742 -180.425 40.3486 104.137 157.297 -152.772 177.255 150.57 PRESSAVG: 12640 -34.0995 -50.7707 -132.245 -35.8652 55.5244 71.5744 -124.583 31.2971 -13.3891 GPRESSAVG: 12640 -33.7986 -50.2499 -132.733 -33.9306 55.0162 70.7718 -127.265 32.1895 -12.7525 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12640 CPU: 74.3541, 0.00568123/step Wall: 74.3541, 0.00568123/step, 0.000883747 hours remaining, 240.378906 MB of memory in use. ENERGY: 12640 1356.1426 8759.3284 13306.9566 96.0500 -246338.4545 13073.9113 84.1149 0.0000 13363.2589 -196298.6919 76.7988 -209661.9508 -196204.4217 76.6078 51.0902 80.5551 774369.3522 2.6786 2.8217 PRESSURE: 12680 159.773 4.8662 70.057 -13.969 -148.955 47.2553 70.3871 40.7788 224.262 GPRESSURE: 12680 148.188 16.177 38.9665 -34.6706 -24.2967 31.3076 79.7405 48.4599 209.023 PRESSAVG: 12680 -66.2865 -12.0159 -55.8809 -24.1351 65.0197 46.8402 -45.8037 20.0363 2.1979 GPRESSAVG: 12680 -66.4684 -14.8632 -56.5987 -20.8364 66.938 49.1866 -41.264 17.867 0.27612 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12680 CPU: 74.5835, 0.00573597/step Wall: 74.5835, 0.00573597/step, 0.000828529 hours remaining, 240.386719 MB of memory in use. ENERGY: 12680 1376.1162 8747.6604 13328.8583 92.5271 -246357.8640 13083.1962 79.0533 0.0000 13381.7555 -196268.6970 76.9051 -209650.4525 -196174.5435 76.8634 78.3602 110.9714 773740.6030 0.3104 0.2486 PRESSURE: 12720 17.1031 -121.837 -80.2886 -145.546 421.105 1.62486 -121.941 0.652755 207.613 GPRESSURE: 12720 106.909 -81.2346 -56.4653 -153.751 384.206 -6.54729 -135.611 4.58556 244.562 PRESSAVG: 12720 -41.1365 -35.1318 -8.83018 -66.3798 57.3895 43.6153 -31.3156 38.9755 6.92874 GPRESSAVG: 12720 -41.2244 -27.6045 -4.01324 -71.1623 57.011 43.1756 -36.7927 40.4571 7.11445 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12720 CPU: 74.8113, 0.00569288/step Wall: 74.8113, 0.00569289/step, 0.000759052 hours remaining, 240.421875 MB of memory in use. ENERGY: 12720 1392.5613 8756.7808 13322.7981 94.3155 -246358.6233 13114.4866 81.0445 0.0000 13336.9486 -196259.6881 76.6476 -209596.6366 -196166.5199 76.8513 215.2735 245.2257 773351.3805 7.7273 7.6337 PRESSURE: 12760 15.0538 58.7915 26.2149 37.0089 -51.5292 -76.461 -21.8347 -56.7897 124.209 GPRESSURE: 12760 26.1212 70.8649 9.08724 25.747 13.6017 -97.4634 -18.458 -70.6171 142.357 PRESSAVG: 12760 -65.2312 29.4489 45.8037 13.2889 73.8578 -10.0477 -3.39591 3.11459 -2.35503 GPRESSAVG: 12760 -64.9519 25.651 41.4472 11.4284 71.7485 -12.6429 -5.19165 2.22951 -0.577864 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12760 CPU: 75.0374, 0.00565484/step Wall: 75.0374, 0.00565484/step, 0.000691147 hours remaining, 240.421875 MB of memory in use. ENERGY: 12760 1366.8434 8821.5462 13347.0101 95.4449 -246302.6836 12961.1595 83.2399 0.0000 13375.6303 -196251.8095 76.8699 -209627.4398 -196156.0727 76.8044 29.2444 60.6932 773763.5612 2.0905 2.0729 PRESSURE: 12800 37.8649 4.04867 -110.863 -2.18292 93.8601 -61.2067 -123.251 -46.4976 304.108 GPRESSURE: 12800 60.1026 -46.3076 -150.407 30.5008 137.15 -36.3268 -103.957 -31.5403 343.124 PRESSAVG: 12800 -60.8791 -11.6773 -32.7205 -27.9582 73.562 -17.1068 -66.9259 -1.56769 -6.33081 GPRESSAVG: 12800 -65.764 -14.381 -29.639 -24.637 77.2309 -18.0989 -59.3026 -2.23066 -4.81574 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12800 CPU: 75.2624, 0.00562481/step Wall: 75.2624, 0.00562481/step, 0.000624979 hours remaining, 240.421875 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: 12800 1343.1318 8866.4651 13292.7836 88.8295 -246351.4339 13079.3545 79.3910 0.0000 13373.2079 -196228.2706 76.8560 -209601.4785 -196137.6452 77.0494 145.2777 180.1256 773332.9430 2.1173 2.2170 PRESSURE: 12840 104.632 -56.5512 -5.9868 -38.2917 -107.353 71.852 -21.8169 37.1588 237.524 GPRESSURE: 12840 126.484 -43.5138 -2.50248 3.63172 -54.4807 46.957 -76.2202 0.129273 264.201 PRESSAVG: 12840 -31.608 -39.4094 -32.7141 -35.159 29.6111 -8.39251 -41.3755 -6.72447 -12.842 GPRESSAVG: 12840 -28.1208 -38.1857 -35.4495 -30.7779 27.7604 -6.3336 -44.2698 -10.0566 -14.5062 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12840 CPU: 75.4876, 0.00562859/step Wall: 75.4876, 0.00562859/step, 0.000562859 hours remaining, 240.421875 MB of memory in use. ENERGY: 12840 1375.2719 8794.2159 13308.5953 101.9674 -246436.6947 13149.3289 83.6784 0.0000 13418.0480 -196205.5889 77.1137 -209623.6369 -196108.0951 76.9893 78.2677 112.0683 773418.6638 -4.9463 -4.9555 PRESSURE: 12880 -191.005 -32.56 -150.249 41.0831 119.778 42.7276 -129.053 -16.4975 131.038 GPRESSURE: 12880 -117.492 11.3591 -147.062 -14.4557 136.836 78.9142 -117.012 50.9574 138.577 PRESSAVG: 12880 -8.96104 -78.0501 -87.3009 -30.5902 -4.54035 71.251 -80.6687 19.3991 19.9165 GPRESSAVG: 12880 -12.1911 -76.8712 -84.6882 -38.1361 -2.38983 74.2355 -84.4883 19.6766 20.7607 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12880 CPU: 75.7147, 0.00567679/step Wall: 75.7147, 0.00567679/step, 0.000504604 hours remaining, 240.421875 MB of memory in use. ENERGY: 12880 1399.2859 8777.0144 13330.4131 87.9039 -246247.0403 12995.1479 87.4701 0.0000 13366.5893 -196203.2159 76.8180 -209569.8052 -196109.1913 77.0173 19.9369 52.6403 773539.5638 2.1384 2.0599 PRESSURE: 12920 -23.3082 -77.4756 -170.416 9.9875 107.225 90.6688 -116.661 5.02398 102.296 GPRESSURE: 12920 13.1346 -113.259 -193.312 85.5578 93.2461 80.7003 -56.8392 0.692842 178.546 PRESSAVG: 12920 -67.9193 -115.138 -66.4716 -35.1868 60.6751 74.1355 -30.763 -2.53401 -3.05001 GPRESSAVG: 12920 -64.4116 -115.105 -69.0017 -31.9844 57.7394 73.8704 -24.8754 -3.76605 -3.91429 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12920 CPU: 75.9423, 0.00569106/step Wall: 75.9423, 0.00569107/step, 0.000442638 hours remaining, 240.382812 MB of memory in use. ENERGY: 12920 1380.0509 8738.0297 13316.7106 97.8151 -246391.2214 13141.3597 85.1369 0.0000 13451.5299 -196180.5886 77.3061 -209632.1186 -196083.5266 77.0471 62.0709 94.9755 773711.3675 -3.4314 -3.5288 PRESSURE: 12960 38.2643 -116.367 -175.885 -29.5986 7.86467 -3.97971 -136.358 -57.6642 -20.0005 GPRESSURE: 12960 62.5534 -99.2307 -159.481 -65.9029 66.1692 13.9802 -130.246 -47.972 -3.00951 PRESSAVG: 12960 15.0901 -93.3642 -170.965 -2.31587 9.10094 73.2579 -119.963 3.9533 15.5262 GPRESSAVG: 12960 14.538 -95.5787 -169.922 -3.05701 9.42525 71.4441 -125.287 4.31577 15.7279 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12960 CPU: 76.1692, 0.00567243/step Wall: 76.1692, 0.00567244/step, 0.000378162 hours remaining, 240.421875 MB of memory in use. ENERGY: 12960 1375.8079 8801.2666 13317.3350 86.2673 -246422.1368 13100.2991 83.9320 0.0000 13472.7121 -196184.5169 77.4279 -209657.2290 -196088.2190 77.2399 8.7095 41.9044 773863.6474 13.2391 13.2304 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 13000 WRITING COORDINATES TO RESTART FILE AT STEP 13000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 13000 -158.414 -50.6541 -130.949 0.380853 100.125 49.5263 -103.314 13.9206 -43.0721 GPRESSURE: 13000 -120.519 -55.0981 -125.568 45.5561 91.4212 24.5712 -111.117 -23.2983 25.4678 PRESSAVG: 13000 -53.0323 -103.497 -99.0962 -30.93 81.1492 53.0635 -59.9317 7.36028 -9.6303 GPRESSAVG: 13000 -54.5181 -102.818 -101.688 -28.4061 81.6281 51.4225 -52.3248 10.829 -9.39083 TIMING: 13000 CPU: 76.4167, 0.00618733/step Wall: 76.4167, 0.00618732/step, 0.00034374 hours remaining, 240.410156 MB of memory in use. ENERGY: 13000 1377.9464 8789.4840 13328.7491 90.6662 -246379.9882 13131.7197 83.1879 0.0000 13400.2537 -196177.9812 77.0114 -209578.2349 -196081.8279 77.1308 -33.7871 -1.2101 773553.5727 6.1622 5.9064 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13000 PRESSURE: 13040 -111.261 -84.3494 4.53678 -75.6559 -12.622 -2.69287 5.57808 -12.8939 79.3565 GPRESSURE: 13040 -110.737 -69.0252 -20.0991 -120.716 80.6113 28.1152 25.5204 78.7447 95.2736 PRESSAVG: 13040 -31.054 -97.8354 -41.144 -68.4728 50.2313 10.7437 -34.1425 -8.31269 2.71793 GPRESSAVG: 13040 -30.3063 -98.3747 -42.5278 -71.8156 50.7455 10.09 -35.9761 -9.71323 1.1547 TIMING: 13040 CPU: 76.6436, 0.00567345/step Wall: 76.6436, 0.00567346/step, 0.000252154 hours remaining, 240.371094 MB of memory in use. ENERGY: 13040 1362.1305 8798.5668 13335.7270 89.9703 -246276.0661 13005.9981 84.7312 0.0000 13466.5685 -196132.3737 77.3926 -209598.9422 -196036.3415 77.4156 -14.8420 21.7158 773602.1595 7.2984 7.1979 PRESSURE: 13080 -88.0057 -24.305 -79.0276 -61.9636 204.15 -54.7608 -73.7402 -33.1445 -152.236 GPRESSURE: 13080 -15.2387 6.44749 -111.223 -26.875 214.81 -73.0571 -84.8748 -40.9364 -143.162 PRESSAVG: 13080 -73.8475 -23.8533 -83.163 -42.5216 81.533 -21.2559 -79.6448 -17.7981 4.89445 GPRESSAVG: 13080 -71.9457 -20.5068 -81.5449 -43.1382 78.6192 -18.0412 -81.6915 -16.0158 5.36166 TIMING: 13080 CPU: 76.8727, 0.00572787/step Wall: 76.8727, 0.00572787/step, 0.000190929 hours remaining, 240.343750 MB of memory in use. ENERGY: 13080 1367.6011 8808.9610 13321.6201 95.9832 -246151.0343 12867.4699 77.4333 0.0000 13472.0106 -196139.9552 77.4238 -209611.9658 -196046.9700 77.3460 -12.0306 18.8033 773578.6109 4.1933 4.0117 PRESSURE: 13120 -202.774 29.8228 89.199 5.70021 -64.5655 -131.409 50.179 -77.2136 -160.07 GPRESSURE: 13120 -193.416 -17.9242 93.2345 -0.48582 -21.3775 -116.288 2.5755 -60.8055 -107.316 PRESSAVG: 13120 -85.6038 -22.9442 -34.5148 -54.6991 103.028 -38.3026 -51.4988 6.73821 9.46725 GPRESSAVG: 13120 -89.2033 -23.8868 -33.5858 -51.1652 105.589 -40.4508 -53.9348 6.20493 10.0989 TIMING: 13120 CPU: 77.1004, 0.0056908/step Wall: 77.1004, 0.0056908/step, 0.000126462 hours remaining, 240.386719 MB of memory in use. ENERGY: 13120 1370.3442 8840.9145 13336.7086 93.7322 -246063.5777 12824.8505 80.1879 0.0000 13404.0143 -196112.8255 77.0331 -209516.8399 -196019.5528 77.3988 -142.4696 -107.3699 773600.9147 8.9638 8.8281 PRESSURE: 13160 -130.441 -147.147 -93.2404 -135.247 83.8893 -47.8638 -145.573 -13.4386 -54.5035 GPRESSURE: 13160 -81.7409 -91.2511 -125.167 -120.514 124.538 -58.769 -120.542 10.9135 -50.766 PRESSAVG: 13160 -45.4695 -50.4663 9.40366 -60.1826 58.9464 -15.1869 -35.9165 31.8712 0.715332 GPRESSAVG: 13160 -44.1263 -50.7659 8.42095 -60.8131 60.0659 -11.4402 -33.2933 32.3563 -1.78876 TIMING: 13160 CPU: 77.3265, 0.00565308/step Wall: 77.3265, 0.00565308/step, 6.2812e-05 hours remaining, 240.339844 MB of memory in use. ENERGY: 13160 1404.4309 8814.0200 13307.4008 94.0844 -246028.8354 12794.3739 83.4725 0.0000 13457.7324 -196073.3205 77.3418 -209531.0529 -195980.0740 77.4285 -33.6851 -2.6563 773027.0419 4.7307 4.7169 PRESSURE: 13200 -44.6899 -92.1011 125.027 -42.9162 29.5208 49.9773 40.5983 45.743 32.9597 GPRESSURE: 13200 -19.1726 -81.9866 122.505 -96.0176 57.1828 60.5296 48.0576 43.0205 81.108 PRESSAVG: 13200 -86.5312 -84.547 39.6798 -56.0499 96.6657 17.8269 -34.4821 36.8196 2.87556 GPRESSAVG: 13200 -85.208 -82.2234 40.2536 -58.7117 93.1175 18.916 -35.9048 28.1492 5.00813 TIMING: 13200 CPU: 77.5516, 0.00562704/step Wall: 77.5516, 0.00562705/step, 0 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: 13200 1374.9025 8821.6290 13317.7917 93.9740 -246287.5396 12985.4470 81.9940 0.0000 13556.4171 -196055.3842 77.9089 -209611.8014 -195959.1796 77.6230 5.9302 39.7061 773170.2420 4.3367 4.3059 TCL: Setting parameter langevintemp to 81 TCL: Setting parameter langevinpistontemp to 81 TCL: Running for 600 steps PRESSURE: 13200 -44.8706 -92.3585 126.576 -43.1736 31.9398 49.4547 42.1481 45.2205 32.7182 GPRESSURE: 13200 -19.0804 -82.0673 122.573 -96.0984 57.1758 60.559 48.1256 43.05 81.2839 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 13200 1374.9025 8821.6290 13317.7917 93.9740 -246287.5399 12985.4470 81.9940 0.0000 13556.0635 -196055.7381 77.9069 -209611.8016 -195960.9226 77.9069 6.5958 39.7931 773170.2420 6.5958 39.7931 PRESSURE: 13240 -49.4056 -160.302 -26.3562 -84.0021 -122.257 118.84 -66.8383 63.4392 228.318 GPRESSURE: 13240 -23.6732 -179.8 -55.989 -44.9061 -60.2111 144.481 -100.389 76.0946 234.45 PRESSAVG: 13240 9.09086 -110.034 5.85229 -43.8429 -30.9143 97.6818 -61.1146 58.7675 5.33695 GPRESSAVG: 13240 6.52912 -112.519 6.22399 -44.4966 -26.0183 96.085 -62.1545 65.7191 2.96769 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 13240 CPU: 77.7904, 0.00565841/step Wall: 77.7904, 0.00565841/step, 0.000880197 hours remaining, 240.433594 MB of memory in use. ENERGY: 13240 1370.4751 8834.1171 13334.5831 94.0418 -246164.8459 12877.6874 80.7239 0.0000 13554.1250 -196019.0926 77.8957 -209573.2176 -195926.0335 77.7070 18.8853 50.1885 773028.7638 -5.4955 -5.5072 PRESSURE: 13280 -36.4398 -169.433 -47.2272 -90.1459 39.7565 102.152 -52.666 37.1524 -118.986 GPRESSURE: 13280 -40.8472 -156.514 -87.8238 -91.0046 94.5357 97.1834 -21.2505 56.1352 -79.09 PRESSAVG: 13280 -49.3649 -119.059 -20.5228 -39.083 66.3269 91.7028 -41.144 31.7221 -0.584911 GPRESSAVG: 13280 -45.0639 -117.758 -23.0972 -37.289 61.308 87.914 -37.5793 31.4504 -1.04023 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 13280 CPU: 78.02, 0.0057409/step Wall: 78.02, 0.0057409/step, 0.000829241 hours remaining, 240.433594 MB of memory in use. ENERGY: 13280 1371.7933 8847.8989 13340.5876 91.6601 -246195.1853 12864.6030 83.5699 0.0000 13571.7013 -196023.3711 77.9968 -209595.0724 -195926.7815 77.6652 -38.5565 -8.4672 772513.5914 5.4590 5.0680 PRESSURE: 13320 -234.33 -96.4398 -99.6243 -32.1819 -4.76488 -102.497 -104.181 -189.429 209.192 GPRESSURE: 13320 -145.926 -96.9182 -107.024 -8.18329 28.71 -91.147 -73.9484 -169.414 194.119 PRESSAVG: 13320 -61.3757 -62.4246 16.2807 7.17433 54.4685 75.8068 19.5587 -1.11645 -10.5566 GPRESSAVG: 13320 -63.0513 -63.3371 18.1183 8.36061 55.1574 81.1282 17.9088 -1.45696 -8.36212 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 13320 CPU: 78.2503, 0.00575589/step Wall: 78.2503, 0.00575589/step, 0.000767452 hours remaining, 240.394531 MB of memory in use. ENERGY: 13320 1371.2013 8792.6172 13339.0519 89.0820 -246137.8755 12856.2714 82.0233 0.0000 13605.2097 -196002.4187 78.1893 -209607.6284 -195905.5544 77.8363 -9.9675 25.6345 772666.6441 -5.8213 -5.4187 PRESSURE: 13360 -44.2359 50.2445 -52.0305 94.4797 57.2561 119.034 -90.4588 64.5837 142.462 GPRESSURE: 13360 -12.9343 4.28477 -47.6828 47.4743 105.328 60.3618 -163.817 37.6023 160.157 PRESSAVG: 13360 -81.1411 -85.8422 -26.5706 -31.7996 50.4828 39.1 -51.7 -30.527 8.37402 GPRESSAVG: 13360 -81.7258 -82.9413 -27.7742 -33.1994 51.3455 35.2109 -48.7232 -32.7397 7.5732 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 13360 CPU: 78.4805, 0.00575418/step Wall: 78.4805, 0.00575418/step, 0.000703288 hours remaining, 240.425781 MB of memory in use. ENERGY: 13360 1349.2396 8800.8679 13322.9437 98.9044 -246223.0331 12996.4075 79.3172 0.0000 13594.0256 -195981.3273 78.1251 -209575.3529 -195882.9461 77.7856 51.8274 84.1836 772421.7832 -7.4281 -7.6023 PRESSURE: 13400 21.025 -112.896 52.6333 -105.241 65.8151 -78.8872 11.8977 -102.039 -125.524 GPRESSURE: 13400 61.0597 -76.5158 57.8424 -138.589 137.816 -79.2152 -59.2777 -48.2562 -134.035 PRESSAVG: 13400 -73.1554 -63.0628 -8.78206 -36.8419 78.8145 3.22974 -41.5908 -34.715 -7.26433 GPRESSAVG: 13400 -72.9431 -60.8159 -8.84431 -39.6641 79.6084 1.90663 -45.0034 -29.397 -7.82873 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 13400 CPU: 78.7105, 0.00575116/step Wall: 78.7105, 0.00575117/step, 0.000639018 hours remaining, 240.390625 MB of memory in use. ENERGY: 13400 1366.7576 8861.2756 13344.2946 94.9365 -246210.0772 12879.6104 83.6586 0.0000 13632.6761 -195946.8678 78.3472 -209579.5439 -195849.2630 77.9093 -12.8946 21.6133 772305.8871 -0.5351 -0.3878 PRESSURE: 13440 -212.319 -24.6746 -126.249 -33.6731 141.195 7.259 -169.845 9.59728 168.045 GPRESSURE: 13440 -151.608 -43.1408 -138.457 -23.5843 123.458 -12.3694 -103.959 -46.0492 221.507 PRESSAVG: 13440 -73.8032 -36.9141 -15.6369 -40.8001 102.854 -5.23519 -58.5152 -17.4959 -21.9917 GPRESSAVG: 13440 -72.6132 -38.4387 -16.4934 -38.5698 100.308 -3.65861 -55.6331 -24.5729 -21.8589 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 13440 CPU: 78.9366, 0.00565185/step Wall: 78.9366, 0.00565185/step, 0.000565185 hours remaining, 240.433594 MB of memory in use. ENERGY: 13440 1391.9993 8875.4193 13331.8477 92.7958 -246273.9253 13026.9059 85.9903 0.0000 13538.1666 -195930.8004 77.8040 -209468.9669 -195835.5552 78.0011 32.3072 64.4526 772457.6885 2.3529 1.9452 PRESSURE: 13480 -25.33 -99.4868 102.749 -123.685 37.8228 -150.035 54.619 -127.726 73.3202 GPRESSURE: 13480 -39.6674 -71.3312 129.339 -128.116 124.626 -137.228 -0.368224 -87.8759 99.8503 PRESSAVG: 13480 -130.477 -49.5637 1.17777 -68.8389 102.932 12.3009 -46.0884 24.4864 -2.65733 GPRESSAVG: 13480 -133.202 -56.5257 5.72616 -63.4801 105.326 10.8534 -49.6834 29.1406 -2.6083 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 13480 CPU: 79.1669, 0.00575811/step Wall: 79.1669, 0.00575812/step, 0.000511833 hours remaining, 240.437500 MB of memory in use. ENERGY: 13480 1354.0707 8838.0772 13329.6257 100.7724 -246173.9460 12908.2870 83.4384 0.0000 13668.6510 -195891.0237 78.5539 -209559.6747 -195791.6019 78.0799 28.6043 61.6030 772749.5931 -10.0676 -10.1614 PRESSURE: 13520 -79.6423 -74.2929 -70.0695 -84.8805 145.247 102.126 -137.574 136.337 158.713 GPRESSURE: 13520 -59.1859 -98.1481 -98.7809 -137.628 182.19 50.2931 -94.7734 105.954 205.624 PRESSAVG: 13520 -69.3295 -36.7935 -18.0544 -55.0191 66.268 -29.477 -78.1976 1.37015 4.09549 GPRESSAVG: 13520 -67.1992 -31.2904 -19.1948 -59.7809 63.9647 -28.65 -74.489 -0.0779988 4.81883 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 13520 CPU: 79.3932, 0.00565843/step Wall: 79.3932, 0.00565843/step, 0.0004401 hours remaining, 240.433594 MB of memory in use. ENERGY: 13520 1376.5426 8874.5865 13355.6587 96.6721 -246262.4132 12961.0141 78.1936 0.0000 13602.9206 -195916.8250 78.1762 -209519.7456 -195819.2144 78.1178 74.7725 109.5430 772622.7294 0.3447 0.5281 PRESSURE: 13560 -92.7451 -130.137 -20.2079 -131.45 -87.3013 -11.2123 -62.171 -1.05157 218.368 GPRESSURE: 13560 -49.1317 -114.292 -46.601 -136.496 -53.4168 5.79312 -85.7554 -1.33744 239.457 PRESSAVG: 13560 -31.7701 -64.707 11.4582 -68.4855 30.7223 1.61816 -47.1801 33.3648 11.4077 GPRESSAVG: 13560 -32.8811 -65.2809 6.48945 -69.7427 30.1651 -0.498136 -49.1247 36.5174 12.6138 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 13560 CPU: 79.62, 0.00567039/step Wall: 79.62, 0.00567039/step, 0.000378026 hours remaining, 240.433594 MB of memory in use. ENERGY: 13560 1387.8960 8909.0380 13340.7849 90.1957 -246222.6708 12922.4911 80.9757 0.0000 13621.0461 -195870.2433 78.2803 -209491.2894 -195776.6873 78.3576 12.7738 45.6363 772921.2793 3.4533 3.2993 PRESSURE: 13600 -48.3993 -16.5518 0.632656 12.8061 62.2517 -12.5382 9.92237 -23.7986 401.534 GPRESSURE: 13600 -24.134 -61.3667 -30.1555 -27.1379 121.257 -34.7709 22.6177 -41.8084 417.553 PRESSAVG: 13600 -66.6035 -39.1079 -89.0744 -25.2522 73.1472 7.30049 -98.2522 1.1284 1.0832 GPRESSAVG: 13600 -67.9022 -45.1808 -84.3931 -25.0586 75.9311 11.8771 -94.8723 -0.0827415 -0.207649 TIMING: 13600 CPU: 79.8458, 0.00564383/step Wall: 79.8458, 0.00564383/step, 0.000313546 hours remaining, 240.433594 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 1385.8018 8871.9745 13359.7961 98.5119 -246214.2454 13001.7915 80.0900 0.0000 13601.2824 -195814.9973 78.1668 -209416.2797 -195723.9402 78.2574 138.4622 171.5588 772876.2185 2.5423 2.6071 PRESSURE: 13640 -83.9189 -144.585 -2.68453 -97.8705 -66.0257 -99.9098 -9.89526 -139.394 10.9064 GPRESSURE: 13640 -76.5912 -95.1076 8.13328 -116.007 -3.36805 -18.0222 17.734 -92.9892 26.91 PRESSAVG: 13640 -70.274 -122.972 -27.52 -89.2172 52.574 0.828427 -25.3872 -21.1827 7.54435 GPRESSAVG: 13640 -66.9974 -119.023 -30.4259 -88.3747 48.3443 2.35874 -26.2354 -23.9528 8.65116 TIMING: 13640 CPU: 80.0746, 0.00572083/step Wall: 80.0746, 0.00572083/step, 0.000254259 hours remaining, 240.433594 MB of memory in use. ENERGY: 13640 1396.4748 8908.3912 13353.4251 97.9223 -245970.7454 12718.9442 79.2947 0.0000 13636.1112 -195780.1819 78.3669 -209416.2931 -195687.6950 78.5651 -46.3461 -17.6831 773962.7443 -3.3852 -3.3340 PRESSURE: 13680 -49.0499 -0.612054 -75.3086 66.6649 191.426 -12.3138 -86.5564 -36.6094 294.015 GPRESSURE: 13680 17.1923 -49.4132 -50.0993 34.7092 217.997 -21.3998 -65.1578 -102.5 310.334 PRESSAVG: 13680 -60.6629 -70.9854 -13.6455 -12.1429 40.9613 -28.5828 -29.0135 -49.8827 -18.347 GPRESSAVG: 13680 -62.2058 -71.8871 -10.5236 -13.9264 43.2565 -32.3918 -34.9873 -45.8668 -18.8117 TIMING: 13680 CPU: 80.3046, 0.00574972/step Wall: 80.3046, 0.00574972/step, 0.000191657 hours remaining, 240.433594 MB of memory in use. ENERGY: 13680 1399.3797 8770.9137 13331.2046 95.6317 -246227.9108 13090.3454 83.1183 0.0000 13685.3170 -195772.0004 78.6497 -209457.3175 -195676.4447 78.7440 145.4636 181.8411 772970.0506 -12.6829 -12.5870 PRESSURE: 13720 -71.4878 -171.226 179.286 -88.3419 216.401 14.6803 149.12 3.5657 219.878 GPRESSURE: 13720 -74.8464 -159.551 154.382 -27.4375 277.329 -7.64732 148.877 37.3242 248.485 PRESSAVG: 13720 -85.316 -68.6755 -7.71202 8.57652 101.083 30.9793 -22.5809 9.77682 -7.71594 GPRESSAVG: 13720 -83.8682 -67.4148 -7.60817 11.4965 100.321 27.9061 -24.016 9.85148 -8.73493 TIMING: 13720 CPU: 80.534, 0.00573456/step Wall: 80.534, 0.00573455/step, 0.000127434 hours remaining, 240.437500 MB of memory in use. ENERGY: 13720 1382.3843 8889.2196 13318.3219 101.4370 -246191.8580 12980.7158 80.9835 0.0000 13697.7534 -195741.0425 78.7212 -209438.7959 -195643.6388 78.7190 121.5971 150.3226 773007.7150 2.6838 2.5727 PRESSURE: 13760 24.0431 17.1524 14.0678 73.8591 94.3202 29.5791 -6.34862 -11.291 5.68125 GPRESSURE: 13760 72.8564 -18.7293 12.2781 10.7198 106.025 32.7295 24.3575 -17.3393 43.9896 PRESSAVG: 13760 -21.8115 -84.8042 30.0178 -12.3238 26.8523 -18.0297 0.49484 -44.0405 6.26969 GPRESSAVG: 13760 -23.5805 -86.104 32.4555 -16.9255 27.1621 -14.0567 7.57451 -48.0864 8.42752 TIMING: 13760 CPU: 80.7639, 0.0057465/step Wall: 80.7639, 0.00574651/step, 6.38501e-05 hours remaining, 240.437500 MB of memory in use. ENERGY: 13760 1405.2996 8868.1301 13344.7990 92.8072 -246373.0298 13154.3951 84.9619 0.0000 13707.7418 -195714.8951 78.7786 -209422.6369 -195618.2428 78.6480 41.3482 74.2902 772815.5121 3.7702 4.0030 PRESSURE: 13800 2.96605 -192.855 -78.7618 -172.518 -41.467 188.509 -124.985 154.229 7.58296 GPRESSURE: 13800 6.9402 -149.409 -23.4246 -131.578 21.5668 216.726 -147.804 161.473 37.3231 PRESSAVG: 13800 -45.2546 -54.4658 -14.743 -14.2764 53.3385 87.7426 -49.3978 47.1874 3.6205 GPRESSAVG: 13800 -45.5873 -52.4189 -15.1123 -8.57379 54.4882 84.3924 -53.9414 52.3092 2.06832 TIMING: 13800 CPU: 80.9911, 0.00568136/step Wall: 80.9911, 0.00568136/step, 0 hours remaining, 240.394531 MB of memory in use. ENERGY: 13800 1396.9445 8889.4276 13321.1912 102.5426 -246059.8142 12810.3482 82.3932 0.0000 13736.2176 -195720.7492 78.9422 -209456.9668 -195620.4048 78.9132 -10.3060 21.9434 773241.9045 3.9015 3.6564 TCL: Setting parameter langevintemp to 82 TCL: Setting parameter langevinpistontemp to 82 TCL: Running for 600 steps PRESSURE: 13800 1.67564 -195.095 -77.0332 -174.759 -40.2628 188.306 -123.256 154.026 6.8871 GPRESSURE: 13800 7.07323 -149.402 -23.5045 -131.572 21.8243 216.804 -147.884 161.551 37.3156 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 13800 1396.9445 8889.4276 13321.1912 102.5426 -246059.8148 12810.3481 82.3932 0.0000 13735.8634 -195721.1041 78.9402 -209456.9676 -195623.1891 78.9402 -10.5667 22.0710 773241.9045 -10.5667 22.0710 PRESSURE: 13840 -77.1313 -16.7564 81.9477 -25.248 34.0858 -63.8357 54.8892 -102.598 -304.406 GPRESSURE: 13840 -46.4998 -79.9731 51.4038 -35.1003 69.7054 -36.0065 13.1312 -153.106 -270.116 PRESSAVG: 13840 -7.42943 -57.5422 33.714 -53.0923 18.0221 44.6268 -5.28112 10.7911 5.84704 GPRESSAVG: 13840 -8.78291 -59.5261 30.0492 -54.2669 18.0391 45.01 -0.870914 9.34585 7.69841 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 13840 CPU: 81.2329, 0.00572988/step Wall: 81.2329, 0.00572988/step, 0.000891314 hours remaining, 240.394531 MB of memory in use. ENERGY: 13840 1413.0559 8906.9283 13313.4371 99.0695 -246075.3654 12863.1679 85.0379 0.0000 13701.4188 -195693.2499 78.7422 -209394.6688 -195597.1391 78.9196 -115.8172 -82.3035 772724.9372 5.4799 5.6515 PRESSURE: 13880 -25.8879 36.7812 -24.6647 5.24909 -30.4197 158.17 -43.0711 91.7383 -50.4816 GPRESSURE: 13880 16.3491 81.3932 -14.0653 21.9035 32.2045 172.931 3.572 11.6705 -54.4732 PRESSAVG: 13880 -19.3186 -20.9436 -64.1932 -43.4634 17.8486 72.6578 -83.4895 22.9176 -14.951 GPRESSAVG: 13880 -18.5669 -15.6498 -60.7423 -48.5291 20.1172 75.0673 -83.8043 19.3759 -18.8405 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 13880 CPU: 81.4634, 0.00576289/step Wall: 81.4634, 0.0057629/step, 0.000832419 hours remaining, 240.394531 MB of memory in use. ENERGY: 13880 1401.7530 8887.2963 13299.2343 100.4128 -245954.9658 12737.0984 88.3807 0.0000 13771.8832 -195668.9071 79.1472 -209440.7903 -195572.6501 78.8457 -35.5964 -1.9732 773015.7013 -5.4737 -5.7634 PRESSURE: 13920 101.041 11.8409 -111.059 -27.5268 122.309 54.2532 -127.35 1.80147 93.902 GPRESSURE: 13920 103.623 -11.1018 -126.8 -17.1091 170.986 68.3706 -104.023 56.1751 146.2 PRESSAVG: 13920 -2.59983 1.4538 -31.9974 -37.6265 -3.69595 62.1055 -53.6966 -1.76519 20.3197 GPRESSAVG: 13920 -1.41483 -2.85615 -39.5364 -33.5294 -4.20824 62.7563 -52.7418 2.74976 20.818 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 13920 CPU: 81.692, 0.00571537/step Wall: 81.692, 0.00571536/step, 0.000762048 hours remaining, 240.437500 MB of memory in use. ENERGY: 13920 1406.0369 8887.9903 13327.6892 92.9339 -246238.9599 13049.3483 85.4741 0.0000 13769.9801 -195619.5069 79.1363 -209389.4871 -195523.4180 79.1080 105.7505 140.2696 772389.1876 4.6746 5.0650 PRESSURE: 13960 -144.6 -105.347 -2.24391 -123.489 128.147 -88.4558 -36.5425 -99.3263 37.2344 GPRESSURE: 13960 -105.106 -68.126 -24.8179 -92.6149 128.814 -123.023 -63.0969 -35.4121 87.5025 PRESSAVG: 13960 -66.0785 5.77251 -60.903 -24.3996 85.9619 54.8314 -83.357 29.6289 -14.3697 GPRESSAVG: 13960 -67.1646 5.39442 -57.7459 -20.1263 83.5028 50.5883 -82.4438 27.5581 -11.5818 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 13960 CPU: 81.9211, 0.00572657/step Wall: 81.9211, 0.00572657/step, 0.000699914 hours remaining, 240.410156 MB of memory in use. ENERGY: 13960 1393.9302 8953.4937 13344.1838 96.1260 -246096.1746 12905.7222 82.8835 0.0000 13735.2801 -195584.5550 78.9368 -209319.8351 -195488.6267 79.1450 6.9272 37.0702 772774.8723 1.8379 1.5855 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 14000 WRITING COORDINATES TO RESTART FILE AT STEP 14000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 14000 96.735 -39.8108 17.3434 -41.7177 -17.1099 61.5892 0.713632 33.0815 200.824 GPRESSURE: 14000 112.249 -21.4173 13.3248 -50.9066 39.6708 78.8703 8.77487 34.1452 229.937 PRESSAVG: 14000 5.13126 -16.9703 -6.7709 -26.5174 18.6154 -26.9578 -32.9985 -50.0156 9.3807 GPRESSAVG: 14000 3.97887 -16.8902 -2.49153 -32.2472 20.6842 -23.4565 -38.6736 -50.0986 9.66837 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 14000 CPU: 82.307, 0.0096472/step Wall: 82.307, 0.0096472/step, 0.00107191 hours remaining, 240.410156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 14000 1425.8411 8919.9979 13329.3859 91.6112 -246154.2228 12961.9358 81.1779 0.0000 13770.6867 -195573.5864 79.1403 -209344.2731 -195475.4252 79.1737 93.4831 127.2857 772322.8261 11.0425 11.4438 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14000 PRESSURE: 14040 -82.3702 4.76064 -62.6348 24.4232 -29.1217 -42.4355 -56.7799 -90.2101 -68.7058 GPRESSURE: 14040 -42.493 -24.0881 -17.8114 69.7782 -5.56254 -25.3107 -56.4142 -43.8801 -33.8557 PRESSAVG: 14040 -41.9244 -9.05423 -11.3642 2.44906 29.0709 42.6226 -18.7535 11.8281 -2.14298 GPRESSAVG: 14040 -40.4718 -6.53525 -16.2137 4.91742 26.6474 42.7818 -15.0126 11.4207 -1.78801 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 14040 CPU: 82.5382, 0.00578102/step Wall: 82.5382, 0.00578102/step, 0.000578102 hours remaining, 240.453125 MB of memory in use. ENERGY: 14040 1425.3077 8917.5939 13343.6226 101.0446 -246069.4138 12884.8551 81.1657 0.0000 13743.6739 -195572.1504 78.9851 -209315.8242 -195475.7152 79.3003 -60.0659 -27.3037 772506.9182 -4.9988 -5.2041 PRESSURE: 14080 -55.9621 27.3583 131.066 70.4667 -105.19 152.262 147.191 95.7452 -184.684 GPRESSURE: 14080 -20.5009 -33.1194 125.109 50.9101 -56.9366 136.858 160.884 107.273 -152.752 PRESSAVG: 14080 -31.7665 -16.2566 44.6144 12.3034 26.1567 1.66581 60.2639 -53.5664 9.95942 GPRESSAVG: 14080 -30.3114 -21.7062 50.4495 12.4496 27.8818 1.60476 57.4055 -51.2536 7.50278 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 14080 CPU: 82.7676, 0.0057345/step Wall: 82.7676, 0.0057345/step, 0.000509733 hours remaining, 240.453125 MB of memory in use. ENERGY: 14080 1429.7324 8855.8780 13321.6080 99.6280 -246059.1548 12891.5956 83.7241 0.0000 13815.2371 -195561.7517 79.3964 -209376.9888 -195462.2127 79.1517 -115.2790 -76.7298 772222.1380 1.4499 1.6911 PRESSURE: 14120 -231.217 -171.916 -28.6168 -117.6 -129.413 -80.4901 -52.2561 -114.827 -155.374 GPRESSURE: 14120 -176.811 -57.0423 -8.64313 -158.133 -99.8992 -80.3949 -21.2403 -169.367 -145.211 PRESSAVG: 14120 -39.2065 -42.0155 -36.8008 7.67045 27.2763 -2.56199 -40.334 -54.7105 8.09913 GPRESSAVG: 14120 -40.1939 -36.6586 -38.2379 3.6588 26.1619 -2.41539 -40.1494 -57.9623 9.22711 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 14120 CPU: 82.9975, 0.0057478/step Wall: 82.9975, 0.0057478/step, 0.000447051 hours remaining, 240.453125 MB of memory in use. ENERGY: 14120 1414.4807 8866.0853 13340.9522 105.3933 -245975.9990 12798.9983 83.6909 0.0000 13837.4898 -195528.9085 79.5242 -209366.3983 -195431.8005 79.3267 -172.0013 -140.6401 773063.1191 -1.2770 -1.6016 PRESSURE: 14160 -112.813 -94.1299 -54.6082 -4.06309 -113.747 38.6911 -112.268 36.8916 -174.359 GPRESSURE: 14160 -36.9698 -113.703 -57.1855 -7.58584 -120.998 13.8682 -113.347 9.04117 -128.788 PRESSAVG: 14160 -16.5648 -77.3587 6.31928 -2.39144 -6.78105 -3.94268 -37.258 -18.8177 -1.91354 GPRESSAVG: 14160 -15.4345 -77.6713 5.40319 -1.2711 -6.97281 -5.02321 -39.4769 -19.9892 -2.67022 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 14160 CPU: 83.2261, 0.00571395/step Wall: 83.2261, 0.00571395/step, 0.00038093 hours remaining, 240.460938 MB of memory in use. ENERGY: 14160 1387.9495 8885.7468 13363.9939 97.6253 -245865.8353 12695.3796 84.1817 0.0000 13834.2543 -195516.7042 79.5056 -209350.9585 -195417.6907 79.3981 -133.6395 -95.5854 773208.4944 -8.4198 -8.3592 PRESSURE: 14200 50.2127 -61.1616 29.7052 21.0752 -16.5972 19.8976 -30.0602 26.3669 -167.929 GPRESSURE: 14200 92.0152 -97.0084 59.5262 57.3522 5.94484 37.1702 -29.5455 1.85331 -127.171 PRESSAVG: 14200 -31.4284 -90.2377 45.7407 -3.29217 64.1436 39.6766 -8.75265 45.2093 -5.19275 GPRESSAVG: 14200 -29.1013 -93.4172 43.3232 -1.45722 63.5629 41.7835 -3.0902 47.8852 -6.03787 TIMING: 14200 CPU: 83.4575, 0.00578601/step Wall: 83.4575, 0.00578601/step, 0.000321445 hours remaining, 240.460938 MB of memory in use. ENERGY: 14200 1382.5152 8881.1131 13307.2824 96.4576 -245996.4704 12887.0531 81.8603 0.0000 13865.9820 -195494.2068 79.6880 -209360.1888 -195393.3008 79.5794 -44.7711 -9.7369 773367.7015 9.1741 9.4746 PRESSURE: 14240 -165.275 107.442 127.417 167.924 -53.1715 0.297159 54.8975 9.78852 70.5882 GPRESSURE: 14240 -135.67 117.553 133.509 141.109 -34.6918 -5.38628 20.6438 53.6896 119.314 PRESSAVG: 14240 -29.3432 -40.9063 40.1753 28.6541 11.5416 -62.399 -26.9951 -49.4924 -11.5901 GPRESSAVG: 14240 -32.71 -41.5801 42.1735 31.0753 9.96096 -65.5293 -33.262 -49.6387 -7.81484 TIMING: 14240 CPU: 83.6859, 0.00571067/step Wall: 83.6859, 0.00571067/step, 0.000253807 hours remaining, 240.417969 MB of memory in use. ENERGY: 14240 1383.1461 8885.1103 13336.8745 98.2935 -246070.3642 12937.2553 86.0444 0.0000 13870.3962 -195473.2439 79.7134 -209343.6401 -195376.0212 79.6121 -49.2863 -17.0160 773382.9284 -9.7972 -10.1880 PRESSURE: 14280 -127.436 29.856 -48.5138 56.8439 118.101 -4.99705 -100.763 0.102254 106.392 GPRESSURE: 14280 -49.6077 -52.7417 -53.5576 139.94 166.332 32.9563 -65.207 -111.486 82.3199 PRESSAVG: 14280 -78.1918 -3.48611 30.1541 43.4421 60.9507 -18.5558 -33.2032 -10.568 -26.2379 GPRESSAVG: 14280 -78.921 -3.72606 26.7767 43.2258 63.584 -16.5733 -27.6478 -12.2481 -26.8018 TIMING: 14280 CPU: 83.9173, 0.00578526/step Wall: 83.9173, 0.00578527/step, 0.000192842 hours remaining, 240.417969 MB of memory in use. ENERGY: 14280 1391.5368 8907.5011 13334.8283 100.1509 -246237.8999 13085.3696 83.9335 0.0000 13883.7035 -195450.8762 79.7898 -209334.5797 -195353.5622 79.7125 32.3523 66.3482 772665.1289 -14.4930 -14.0463 PRESSURE: 14320 -46.8581 -134.962 135.799 -116.264 212.773 53.6459 99.4219 52.4665 69.0402 GPRESSURE: 14320 -48.7999 -103.32 96.39 -80.9415 292.218 68.8925 60.3594 57.0899 79.1322 PRESSAVG: 14320 -19.7214 -23.7874 17.3189 -6.84134 62.0541 6.29252 -28.7631 10.3099 15.011 GPRESSAVG: 14320 -17.642 -18.3724 19.8324 -10.5665 63.512 7.06989 -32.7774 12.2151 10.5436 TIMING: 14320 CPU: 84.1465, 0.00572825/step Wall: 84.1465, 0.00572825/step, 0.000127294 hours remaining, 240.468750 MB of memory in use. ENERGY: 14320 1420.3612 8939.1919 13328.5591 102.0450 -246127.4268 12992.5966 81.0062 0.0000 13830.1166 -195433.5500 79.4819 -209263.6667 -195338.1787 79.6270 78.3183 107.5169 773037.1351 19.1146 18.8045 PRESSURE: 14360 -236.694 -68.9735 -151.825 -22.0025 -294.06 95.395 -194.114 51.7987 157.692 GPRESSURE: 14360 -184.448 -86.7016 -139.715 -53.6427 -233.362 110.071 -206.301 55.4389 155.818 PRESSAVG: 14360 -20.464 -16.3952 -1.70096 17.0871 1.54619 -25.2317 -42.51 -50.1404 9.93971 GPRESSAVG: 14360 -23.2144 -22.5001 -3.38334 21.6843 2.96107 -29.1533 -38.4334 -48.2016 12.1114 TIMING: 14360 CPU: 84.3772, 0.0057682/step Wall: 84.3772, 0.0057682/step, 6.40911e-05 hours remaining, 240.417969 MB of memory in use. ENERGY: 14360 1421.6538 8914.8156 13315.3966 94.2732 -246025.4875 12841.3674 82.1123 0.0000 13895.9354 -195459.9332 79.8601 -209355.8686 -195363.8288 79.7821 -124.3541 -87.3310 772998.4355 -2.9927 -2.7140 PRESSURE: 14400 -3.59894 -93.7829 -12.1096 -39.3048 -46.5176 55.7207 -48.262 -2.83146 -17.6463 GPRESSURE: 14400 63.0705 -60.9452 -34.4268 13.215 -35.594 85.1045 -38.1245 -15.8195 -2.59647 PRESSAVG: 14400 -48.3004 -94.7539 -33.971 -42.0217 45.1206 73.564 -73.9686 19.9771 -7.2405 GPRESSAVG: 14400 -47.8732 -90.0511 -30.9673 -43.5915 42.9664 73.2616 -78.31 18.6989 -5.92752 TIMING: 14400 CPU: 84.6038, 0.00566453/step Wall: 84.6038, 0.00566453/step, 0 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: 14400 1398.3868 8910.7955 13309.2440 96.4672 -246010.9953 12828.9135 85.5748 0.0000 13909.4012 -195472.2123 79.9375 -209381.6135 -195373.2034 79.7398 -22.5876 8.2933 772409.4776 -3.4735 -3.6114 TCL: Setting parameter langevintemp to 83 TCL: Setting parameter langevinpistontemp to 83 TCL: Running for 600 steps PRESSURE: 14400 -4.36107 -94.3496 -12.449 -39.8716 -47.7937 53.9361 -48.6014 -4.61629 -19.3461 GPRESSURE: 14400 63.1161 -60.8892 -34.2983 13.271 -35.5336 85.0447 -37.9959 -15.8795 -2.60693 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 14400 1398.3868 8910.7955 13309.2440 96.4672 -246010.9959 12828.9137 85.5748 0.0000 13909.0436 -195472.5703 79.9355 -209381.6139 -195374.6573 79.9355 -23.8336 8.3252 772409.4776 -23.8336 8.3252 PRESSURE: 14440 -150.938 -30.5819 1.31877 15.2572 120.085 30.351 -35.0251 -16.3223 159.301 GPRESSURE: 14440 -90.1957 -54.8459 -11.7857 33.8762 172.217 39.8717 4.95679 -23.4193 161.883 PRESSAVG: 14440 -20.2674 -94.6037 -2.1083 -42.9652 13.2732 1.46989 -38.4051 -48.9633 14.1697 GPRESSAVG: 14440 -21.1112 -97.4526 -9.44066 -42.0182 14.5897 9.65959 -34.9085 -47.7258 12.8531 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 14440 CPU: 84.8422, 0.00565175/step Wall: 84.8422, 0.00565175/step, 0.000879161 hours remaining, 240.417969 MB of memory in use. ENERGY: 14440 1428.9609 8924.5494 13342.6461 94.1630 -246077.4428 12920.1179 82.7731 0.0000 13851.5269 -195432.7055 79.6049 -209284.2324 -195333.5342 79.7227 42.8157 81.3013 772177.1799 2.3918 2.1105 PRESSURE: 14480 -36.6652 -70.5072 -9.18253 -53.3151 -76.2965 -31.3431 -48.8699 -62.6622 -270.628 GPRESSURE: 14480 -21.098 -5.42442 -1.61761 -35.4672 -52.2344 -19.6121 -101.298 5.32547 -226.292 PRESSAVG: 14480 -38.741 -13.0222 50.6609 15.7097 8.67839 51.2242 15.4403 10.9603 6.79035 GPRESSAVG: 14480 -37.2143 -12.3846 57.3073 17.0063 6.66028 52.2369 14.163 5.41857 6.94304 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 14480 CPU: 85.0711, 0.00572237/step Wall: 85.0711, 0.00572237/step, 0.000826564 hours remaining, 240.460938 MB of memory in use. ENERGY: 14480 1434.3120 8980.5151 13368.3465 106.0038 -246122.9908 12837.0802 80.5577 0.0000 13907.2136 -195408.9620 79.9249 -209316.1756 -195310.8859 79.8844 -127.8634 -99.8749 771954.7776 -7.7574 -7.8703 PRESSURE: 14520 205.087 5.19469 49.4023 20.5948 136.067 123.664 1.84654 133.62 180.503 GPRESSURE: 14520 278.637 -9.10806 57.5137 24.1481 136.251 114.662 -2.44347 60.6612 206.135 PRESSAVG: 14520 37.4141 -13.5257 8.90289 4.46736 14.3412 21.007 -36.1256 0.682358 1.63672 GPRESSAVG: 14520 35.8435 -13.3934 5.43229 1.15321 16.0746 15.0472 -35.4178 5.80407 0.935365 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 14520 CPU: 85.2994, 0.00570656/step Wall: 85.2994, 0.00570656/step, 0.000760875 hours remaining, 240.460938 MB of memory in use. ENERGY: 14520 1393.3094 8913.2088 13367.4464 92.8220 -246187.1583 12980.7510 75.2806 0.0000 13954.4478 -195409.8924 80.1964 -209364.3402 -195309.2815 79.9719 173.8857 207.0076 771856.3798 17.7973 17.6178 PRESSURE: 14560 -257.87 -0.75216 2.4154 28.1541 -104.737 -87.5749 -29.4707 -65.1504 -19.3204 GPRESSURE: 14560 -216.062 -5.24779 -13.7918 74.6597 -47.216 -71.231 -27.094 -64.7294 -18.8948 PRESSAVG: 14560 3.34711 -6.65991 -10.8563 14.1859 -17.6572 29.9686 -49.8016 54.8023 -1.1494 GPRESSAVG: 14560 7.97447 -5.26905 -8.59362 15.7672 -20.156 30.8358 -49.6193 54.3137 -2.84802 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 14560 CPU: 85.5254, 0.00565035/step Wall: 85.5254, 0.00565034/step, 0.000690597 hours remaining, 240.417969 MB of memory in use. ENERGY: 14560 1433.0779 8920.2389 13342.3395 99.1152 -246021.2103 12843.1439 77.6065 0.0000 13920.2093 -195385.4789 79.9996 -209305.6883 -195288.1096 80.0539 -127.3092 -94.0577 772564.9641 -5.1532 -5.0099 PRESSURE: 14600 -27.3613 -81.0793 -12.5092 -58.5634 80.6252 -126.39 -12.1198 -100.863 301.265 GPRESSURE: 14600 26.7755 -40.7636 6.10294 -57.8134 77.4051 -138.088 -55.0191 -25.7926 353.891 PRESSAVG: 14600 4.52954 -23.3894 30.1354 2.34362 -15.4728 -25.8103 13.6867 -2.01074 -4.23196 GPRESSAVG: 14600 1.02074 -24.8018 26.8286 1.79897 -15.3715 -26.9711 14.3018 -2.1609 -1.01555 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 14600 CPU: 85.7519, 0.0056615/step Wall: 85.7519, 0.0056615/step, 0.000629056 hours remaining, 240.515625 MB of memory in use. ENERGY: 14600 1396.4539 8894.1284 13331.4267 99.7232 -246222.6487 13061.0021 82.9809 0.0000 13983.8091 -195373.1244 80.3651 -209356.9335 -195272.3270 79.9597 118.1763 152.6906 772051.8779 -5.0584 -5.1221 PRESSURE: 14640 70.8977 -74.4337 -93.7323 -56.2442 99.8704 123.992 -81.2276 138.287 -13.1665 GPRESSURE: 14640 122.832 -26.3745 -94.19 -52.4445 134.395 113.952 -111.013 88.0426 -0.429741 PRESSAVG: 14640 -31.7815 -70.3084 -6.46575 -51.4469 41.7162 -16.1384 2.56612 9.39389 16.0708 GPRESSAVG: 14640 -29.7196 -69.1193 -0.956711 -53.4698 42.9915 -12.72 -0.926741 8.39715 12.8383 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 14640 CPU: 85.9811, 0.00573043/step Wall: 85.9811, 0.00573042/step, 0.000573042 hours remaining, 240.515625 MB of memory in use. ENERGY: 14640 1401.3516 8942.1950 13350.3819 93.6108 -245942.5644 12773.0401 82.4995 0.0000 13948.4006 -195351.0851 80.1616 -209299.4856 -195253.3447 80.1551 52.5339 85.5992 772308.5260 8.6685 8.7034 PRESSURE: 14680 -314.771 7.83747 3.02664 27.3503 -72.2413 -84.5289 34.1602 -98.4531 -208.65 GPRESSURE: 14680 -275.888 -11.6558 16.742 27.2182 -28.6687 -19.2252 62.1583 -99.7194 -193.989 PRESSAVG: 14680 -40.472 -51.9969 -47.9039 -33.4896 17.8145 -5.33535 -23.1052 -7.26459 -9.37841 GPRESSAVG: 14680 -40.656 -52.9738 -49.9379 -31.0492 16.8408 -7.24823 -20.8006 -3.95525 -8.13061 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 14680 CPU: 86.2088, 0.00569299/step Wall: 86.2088, 0.00569299/step, 0.000506044 hours remaining, 240.515625 MB of memory in use. ENERGY: 14680 1437.6049 8929.2833 13345.5632 93.2504 -245792.5130 12617.2686 82.2914 0.0000 13968.2587 -195318.9925 80.2758 -209287.2512 -195220.5957 80.1831 -198.5539 -166.1819 772716.9040 -10.6786 -10.6486 PRESSURE: 14720 -0.569416 -22.3551 -76.9073 -27.2874 177.928 72.2294 -36.9211 67.581 89.2992 GPRESSURE: 14720 36.63 -53.4643 -110.511 -22.0989 160.16 121.205 -10.7314 5.71209 178.937 PRESSAVG: 14720 -10.9365 -9.41689 -39.3424 -1.42522 44.659 56.9508 -2.90917 50.3224 6.18529 GPRESSAVG: 14720 -13.9194 -8.92724 -43.5447 0.223675 44.8205 55.1144 -1.20111 43.1708 9.18456 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 14720 CPU: 86.4355, 0.00566606/step Wall: 86.4355, 0.00566606/step, 0.000440693 hours remaining, 240.519531 MB of memory in use. ENERGY: 14720 1412.0735 8925.1223 13355.1136 106.5974 -246098.7082 12908.9452 82.7803 0.0000 14037.6931 -195270.3827 80.6748 -209308.0759 -195172.9426 80.4116 88.8858 125.2423 772372.2621 13.3026 13.3619 PRESSURE: 14760 15.3851 -102.637 -79.7972 -117.074 -180.419 -21.6067 -30.3079 -30.7439 -259.657 GPRESSURE: 14760 20.4175 -116.792 -53.3994 -130.914 -105.441 -2.94029 -80.5922 -25.7149 -229.502 PRESSAVG: 14760 -5.90262 -67.9847 -71.4894 -84.346 48.7034 -28.7666 -25.8084 -40.1149 2.7891 GPRESSAVG: 14760 -2.92301 -71.478 -69.5145 -87.6176 47.0022 -27.2341 -30.388 -35.9145 1.77035 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 14760 CPU: 86.6612, 0.00564379/step Wall: 86.6612, 0.00564379/step, 0.000376252 hours remaining, 240.519531 MB of memory in use. ENERGY: 14760 1404.1390 8980.2493 13347.1935 98.1885 -245874.1313 12691.8998 79.9027 0.0000 14010.3520 -195262.2064 80.5177 -209272.5585 -195160.6273 80.3961 -141.5637 -104.8417 772772.5559 15.1966 15.2832 PRESSURE: 14800 -73.7483 17.1466 9.67862 12.8388 51.8384 170.49 37.3303 173.711 44.6406 GPRESSURE: 14800 -17.9053 77.4252 -12.1805 33.4873 80.155 143.42 141.649 219.378 55.7229 PRESSAVG: 14800 -57.6271 -58.8316 -64.7667 -69.2271 9.88611 29.7058 -21.4347 26.139 -15.6485 GPRESSAVG: 14800 -59.6919 -52.319 -62.4793 -68.1581 13.4437 28.2619 -16.8763 29.9475 -17.2289 TIMING: 14800 CPU: 86.8916, 0.00575931/step Wall: 86.8916, 0.00575931/step, 0.000319962 hours remaining, 240.519531 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: 14800 1426.5705 8964.5747 13344.1135 97.7296 -246018.2593 12874.5043 83.7115 0.0000 13986.8834 -195240.1718 80.3828 -209227.0552 -195142.6155 80.4909 7.5769 39.3242 772492.5077 -21.1298 -21.1590 PRESSURE: 14840 166.624 -94.0486 -124.202 -65.6832 45.547 -125.543 -121.188 -137.744 258.574 GPRESSURE: 14840 183.049 -104.254 -93.8181 -73.1386 110.1 -84.1577 -60.0433 -105.092 276.957 PRESSAVG: 14840 6.96858 -5.91713 -30.9684 8.94719 1.23423 6.61753 -19.4439 6.15088 15.433 GPRESSAVG: 14840 8.39143 -7.83049 -33.9563 6.37672 -0.0560496 5.43861 -21.9239 8.01054 16.2328 TIMING: 14840 CPU: 87.1226, 0.00577569/step Wall: 87.1226, 0.00577569/step, 0.000256697 hours remaining, 240.523438 MB of memory in use. ENERGY: 14840 1401.5459 8985.8111 13325.1299 97.0886 -246170.1998 13022.0740 86.6299 0.0000 14019.2017 -195232.7187 80.5685 -209251.9205 -195133.6585 80.4911 156.9149 190.0354 772108.6209 7.8786 8.1894 PRESSURE: 14880 -170.376 -26.6342 42.9939 13.5538 -117.75 118.091 41.3639 92.0865 -135.221 GPRESSURE: 14880 -136.373 -20.3753 29.7024 43.9485 -98.0607 142.964 26.195 38.9542 -92.2025 PRESSAVG: 14880 -40.7323 -36.2368 -50.3845 -5.9354 7.26657 35.6065 -42.3094 22.4627 6.27497 GPRESSAVG: 14880 -40.5575 -37.4148 -46.4093 -2.87468 8.31457 36.6643 -40.5617 16.2117 5.17109 TIMING: 14880 CPU: 87.3556, 0.005825/step Wall: 87.3556, 0.005825/step, 0.000194167 hours remaining, 240.523438 MB of memory in use. ENERGY: 14880 1422.8131 8946.0919 13317.1516 93.8282 -246080.5279 12948.5023 83.5658 0.0000 14055.8849 -195212.6900 80.7794 -209268.5749 -195114.7317 80.6277 -141.1156 -108.8787 773046.8356 -9.0636 -9.0239 PRESSURE: 14920 173.643 -2.14782 -71.3582 59.0145 80.2929 -5.40766 -113.79 -49.9989 121.585 GPRESSURE: 14920 210.819 34.1191 -100.128 38.5609 121.05 3.98052 -64.9532 -33.1678 154.781 PRESSAVG: 14920 -23.6075 -69.4884 2.25661 -13.3683 -19.16 23.6277 -24.2649 -21.7419 -2.17167 GPRESSAVG: 14920 -20.4126 -71.8048 -1.08253 -14.8289 -23.703 27.576 -27.5062 -19.8887 0.0192543 TIMING: 14920 CPU: 87.5858, 0.00575584/step Wall: 87.5858, 0.00575584/step, 0.000127908 hours remaining, 240.523438 MB of memory in use. ENERGY: 14920 1381.6067 8939.1884 13328.2446 94.5824 -245985.3810 12910.7992 85.2347 0.0000 14040.5381 -195205.1870 80.6912 -209245.7251 -195107.5483 80.7018 125.1735 162.2169 773048.8994 -14.9797 -14.6988 PRESSURE: 14960 -262.659 -70.3947 233.753 -29.0233 27.6536 85.493 160.908 50.2024 -2.59889 GPRESSURE: 14960 -225.288 -51.8384 254.253 -55.2381 79.995 58.983 130.062 85.7139 5.06135 PRESSAVG: 14960 16.2192 -74.862 24.4268 -23.9405 -4.89579 22.0587 -34.3955 -15.3421 19.6952 GPRESSAVG: 14960 12.4266 -70.5175 27.0477 -24.781 1.74001 20.7331 -38.3459 -19.0272 16.5697 TIMING: 14960 CPU: 87.8158, 0.00574911/step Wall: 87.8158, 0.00574911/step, 6.3879e-05 hours remaining, 240.484375 MB of memory in use. ENERGY: 14960 1434.4574 8954.1778 13356.4121 98.0809 -246058.6856 12876.9906 88.6851 0.0000 14067.3515 -195182.5300 80.8453 -209249.8815 -195084.5267 80.7020 -79.2015 -46.7437 772650.0759 10.3395 10.2454 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 15000 WRITING COORDINATES TO RESTART FILE AT STEP 15000 FINISHED WRITING RESTART COORDINATES PRESSURE: 15000 -51.6502 -79.2568 114.272 -48.7236 2.74456 -87.0715 37.9816 -103.85 -2.8131 GPRESSURE: 15000 -18.2881 -87.735 109.683 -59.0599 53.197 -81.9699 18.7301 -106.905 8.01223 PRESSAVG: 15000 -80.159 -62.1367 70.8298 -26.4218 46.6084 20.5484 -5.99468 -6.36726 -9.1734 GPRESSAVG: 15000 -80.8571 -67.9439 73.0905 -26.8044 46.2681 19.5865 -1.4377 -1.08063 -7.45154 TIMING: 15000 CPU: 88.1143, 0.00746342/step Wall: 88.1143, 0.00746341/step, 0 hours remaining, 240.484375 MB of memory in use. ENERGY: 15000 1420.6751 8992.0581 13332.9563 91.5932 -246108.0269 12953.2892 86.1996 0.0000 14034.3545 -195196.9011 80.6556 -209231.2555 -195096.2295 80.8329 -17.2396 14.3070 772589.2419 -14.2413 -14.0135 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15000 WRITING VELOCITIES TO RESTART FILE AT STEP 15000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 84 TCL: Setting parameter langevinpistontemp to 84 TCL: Running for 600 steps PRESSURE: 15000 -51.6601 -80.1995 114.865 -49.6663 -1.48438 -87.4975 38.5746 -104.277 -0.438299 GPRESSURE: 15000 -18.4633 -87.6311 109.644 -58.956 53.1169 -82.0517 18.6911 -106.987 8.1837 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 15000 1420.6751 8992.0581 13332.9563 91.5932 -246108.0269 12953.2891 86.1996 0.0000 14033.9884 -195197.2672 80.6535 -209231.2556 -195097.1504 80.6535 -17.8609 14.2791 772589.2419 -17.8609 14.2791 PRESSURE: 15040 -76.094 -76.1273 -71.1162 -63.1735 -36.7389 -26.0946 -128.464 -8.25187 207.477 GPRESSURE: 15040 -3.71954 -77.94 -65.2101 -51.6496 -3.1162 -8.73535 -131.604 -1.67875 204.155 PRESSAVG: 15040 -57.248 -61.4379 -10.9459 -40.784 75.5557 -2.23699 -80.0841 7.06499 24.2144 GPRESSAVG: 15040 -51.9659 -60.8465 -14.5116 -36.3434 72.4614 -3.09939 -77.7381 4.26127 22.4365 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15040 CPU: 88.3632, 0.0057411/step Wall: 88.3632, 0.0057411/step, 0.000893059 hours remaining, 240.523438 MB of memory in use. ENERGY: 15040 1432.1220 8959.0832 13352.9759 96.3831 -245842.6852 12703.1426 82.5177 0.0000 14080.9946 -195135.4660 80.9237 -209216.4606 -195035.7987 80.8010 31.5479 65.7730 773161.0340 14.1741 14.3107 PRESSURE: 15080 -26.1492 32.9569 55.7442 35.0074 -95.9006 176.249 47.0541 204.266 2.41989 GPRESSURE: 15080 -27.1296 65.0841 71.9159 23.0685 -43.4883 213.102 -18.5863 207.154 57.9317 PRESSAVG: 15080 -53.1863 -15.3291 -27.7302 -8.31002 3.90383 9.18733 -62.0002 31.183 -5.23429 GPRESSAVG: 15080 -56.066 -15.5496 -24.8853 -5.69806 6.67376 11.1192 -65.3009 34.8834 -5.32837 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15080 CPU: 88.5927, 0.00573767/step Wall: 88.5927, 0.00573768/step, 0.000828775 hours remaining, 240.523438 MB of memory in use. ENERGY: 15080 1424.7691 8958.5391 13336.8485 96.8815 -245990.9517 12915.9630 78.5669 0.0000 14064.4818 -195114.9019 80.8288 -209179.3837 -195017.0947 80.8198 -39.8766 -4.2287 772576.2802 -18.1723 -18.2402 PRESSURE: 15120 -15.3717 -32.9787 -44.0207 -21.3113 69.6233 -18.8007 -3.55778 -36.2069 123.236 GPRESSURE: 15120 57.7839 -53.8543 -57.0217 -24.2528 99.3047 -30.6084 -20.787 -100.182 122.457 PRESSAVG: 15120 -10.788 10.9594 -39.4497 19.2337 53.7362 -16.0938 -24.8065 -6.02389 6.61119 GPRESSAVG: 15120 -10.2243 13.7756 -44.9979 12.524 52.1463 -17.4032 -20.5655 -8.47555 7.65367 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15120 CPU: 88.8198, 0.00567865/step Wall: 88.8198, 0.00567865/step, 0.000757154 hours remaining, 240.527344 MB of memory in use. ENERGY: 15120 1413.7831 8987.9724 13336.7614 97.9903 -246068.2526 12892.4007 81.4258 0.0000 14154.6489 -195103.2700 81.3470 -209257.9189 -195003.4093 81.0310 59.1626 93.1820 772484.6743 16.5198 16.5252 PRESSURE: 15160 -76.3419 58.1815 70.8319 77.6386 63.3026 49.5696 105.828 14.6689 63.3946 GPRESSURE: 15160 -35.7362 21.2711 79.1645 70.1961 96.4332 21.3746 120.714 50.7891 82.7136 PRESSAVG: 15160 5.94349 -67.0426 -63.9488 -54.0198 5.50178 79.5243 -24.9098 48.4606 5.20658 GPRESSAVG: 15160 4.35701 -66.9014 -61.8422 -45.1582 4.58458 79.7829 -24.3089 49.3718 6.8466 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15160 CPU: 89.0463, 0.00566222/step Wall: 89.0463, 0.00566221/step, 0.000692048 hours remaining, 240.527344 MB of memory in use. ENERGY: 15160 1403.9520 8979.8606 13365.3637 104.9857 -246068.4855 12927.5411 82.8175 0.0000 14119.4515 -195084.5134 81.1447 -209203.9649 -194985.2644 81.1623 16.7851 47.8035 772490.7882 5.5506 5.2627 PRESSURE: 15200 -105.314 -128.851 -90.6739 -79.6424 -33.8079 72.1939 -51.3259 28.7681 356.387 GPRESSURE: 15200 -59.8061 -117.301 -136.168 -92.745 36.7361 57.2707 -16.2813 49.234 345.69 PRESSAVG: 15200 -7.52861 -70.5215 -1.70109 -34.033 7.93116 8.60142 36.876 -26.5645 4.6326 GPRESSAVG: 15200 -6.02974 -73.3236 0.575989 -42.2693 9.84288 9.57244 35.0269 -26.8956 1.88584 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15200 CPU: 89.2766, 0.00575707/step Wall: 89.2766, 0.00575707/step, 0.000639674 hours remaining, 240.484375 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: 15200 1404.7958 8990.1239 13366.3145 91.9883 -245940.5677 12833.4155 81.1484 0.0000 14106.3738 -195066.4075 81.0695 -209172.7813 -194967.0087 81.0534 72.4217 107.5399 772718.7945 1.6784 1.8997 PRESSURE: 15240 -34.2322 -39.7242 -77.3546 -0.483672 -98.9136 134.724 -34.6075 124.999 262.028 GPRESSURE: 15240 43.6421 -53.204 -53.7906 50.3759 -89.3981 132.1 -70.2211 109.062 270.273 PRESSAVG: 15240 3.50671 -148.102 -60.89 -102.6 -19.6926 92.7952 -25.1816 65.1332 -4.89977 GPRESSAVG: 15240 2.05603 -137.886 -62.1559 -101.146 -20.4919 91.5925 -26.0667 67.9311 -3.1039 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15240 CPU: 89.5039, 0.00568334/step Wall: 89.5039, 0.00568333/step, 0.000568333 hours remaining, 240.488281 MB of memory in use. ENERGY: 15240 1430.6288 9008.6434 13327.5294 94.2302 -246051.6687 12937.1612 85.6557 0.0000 14161.3617 -195006.4582 81.3855 -209167.8199 -194907.4644 81.1700 42.9608 74.8391 772682.2317 -7.0286 -7.1799 PRESSURE: 15280 -32.3126 -83.5312 116.452 -48.7999 -178.899 -121.925 149.741 -97.6301 73.0045 GPRESSURE: 15280 -18.3475 -83.7722 87.1846 -81.09 -135.389 -181.456 98.7782 -67.9819 119.486 PRESSAVG: 15280 -5.47428 -63.1851 -61.6608 -23.3837 41.1053 18.0206 -22.0619 31.2936 -8.07266 GPRESSAVG: 15280 -5.67358 -77.1574 -61.2952 -24.6004 39.5442 13.8911 -20.6698 30.5662 -6.7844 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15280 CPU: 89.7342, 0.00575518/step Wall: 89.7342, 0.00575519/step, 0.000511572 hours remaining, 240.531250 MB of memory in use. ENERGY: 15280 1436.1978 8958.1291 13356.1408 97.7378 -245893.0655 12826.1542 85.1138 0.0000 14136.0358 -194997.5563 81.2400 -209133.5920 -194898.7359 81.3011 -46.0690 -11.4168 772985.7381 9.1861 9.0287 PRESSURE: 15320 -298 -15.3713 30.4301 9.82743 -160.898 43.4329 38.7223 62.8302 79.6746 GPRESSURE: 15320 -243.828 80.8078 55.0622 -10.6323 -129.982 77.7284 44.607 120.199 83.7713 PRESSAVG: 15320 -31.5597 4.46361 -27.6451 31.3517 -8.11439 45.6345 -6.20592 72.9545 22.1658 GPRESSAVG: 15320 -28.4592 15.436 -27.4 36.8112 -6.74109 48.8268 -5.29123 66.4912 18.1529 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15320 CPU: 89.9635, 0.0057336/step Wall: 89.9635, 0.0057336/step, 0.000445947 hours remaining, 240.531250 MB of memory in use. ENERGY: 15320 1440.5330 9051.0724 13374.1917 100.9141 -245839.4993 12704.1185 89.2230 0.0000 14103.2529 -194976.1937 81.0516 -209079.4466 -194879.3622 81.3755 -126.4076 -96.6796 773160.6413 -5.8361 -5.6824 PRESSURE: 15360 -122.534 38.0979 -112.105 51.5918 15.0727 69.1158 -138.392 83.926 113.495 GPRESSURE: 15360 -71.9809 29.314 -162.94 6.06509 88.7447 39.4404 -140.587 124.271 97.6127 PRESSAVG: 15360 -18.8562 -16.8667 16.7344 2.78966 9.84243 65.3904 3.24373 79.0046 10.6794 GPRESSAVG: 15360 -21.7696 -24.9049 15.0611 -5.06592 11.2532 65.352 -0.135609 86.3265 12.441 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15360 CPU: 90.1913, 0.00569498/step Wall: 90.1913, 0.00569498/step, 0.000379665 hours remaining, 240.531250 MB of memory in use. ENERGY: 15360 1395.8992 9042.6206 13370.3007 95.5103 -246055.0332 12934.2660 86.4435 0.0000 14173.9098 -194956.0832 81.4577 -209129.9930 -194857.3332 81.5459 2.0111 38.1255 772097.0153 0.5552 0.6415 PRESSURE: 15400 -61.4453 -179.954 113.511 -152.615 -20.5752 -68.7785 82.3367 -83.0517 6.62983 GPRESSURE: 15400 -18.7039 -182.189 153.209 -86.6132 -17.3464 -44.2297 60.0391 -47.2534 57.0451 PRESSAVG: 15400 -39.8738 -55.8344 31.3804 -37.3092 58.9897 -11.255 0.124277 -7.22689 0.44755 GPRESSAVG: 15400 -38.5637 -50.1563 28.7351 -30.85 57.2309 -5.60401 -0.760971 -9.86136 0.711623 TIMING: 15400 CPU: 90.421, 0.00574192/step Wall: 90.421, 0.00574191/step, 0.000318995 hours remaining, 240.531250 MB of memory in use. ENERGY: 15400 1425.8505 8947.0643 13331.8258 91.8930 -245743.3608 12694.7452 81.9909 0.0000 14223.1086 -194946.8826 81.7404 -209169.9911 -194844.4720 81.4788 -25.1302 6.9983 772500.8904 6.5211 6.4596 PRESSURE: 15440 -146.168 29.6801 -8.67143 35.0179 121.119 -22.2847 -26.2803 -52.4468 113.311 GPRESSURE: 15440 -106.627 20.8684 -9.38726 65.4343 184.962 5.3875 -34.371 -96.1645 106.611 PRESSAVG: 15440 13.5957 -42.5486 -11.1491 -27.7916 2.79125 40.3149 -37.021 18.8142 11.235 GPRESSAVG: 15440 12.9048 -48.4962 -10.718 -30.1216 3.87003 37.7626 -28.6471 12.2428 10.7591 TIMING: 15440 CPU: 90.6523, 0.00578436/step Wall: 90.6523, 0.00578436/step, 0.000257083 hours remaining, 240.531250 MB of memory in use. ENERGY: 15440 1418.4543 9001.6498 13364.8957 94.7043 -245775.1458 12728.4069 87.4899 0.0000 14168.3799 -194911.1649 81.4259 -209079.5449 -194813.5100 81.6680 29.4206 61.6489 772572.9213 9.2073 9.1780 PRESSURE: 15480 -26.5657 -94.274 -12.7899 -78.2556 -30.1268 162.148 -14.4866 111.202 175.839 GPRESSURE: 15480 35.0276 -28.374 -5.04531 -63.9704 1.33235 162.406 12.0617 141.683 178.294 PRESSAVG: 15480 -72.7249 -43.0617 -12.6372 -30.811 33.5133 31.1655 -27.3361 -9.88094 0.301946 GPRESSAVG: 15480 -73.4691 -37.1185 -8.41847 -29.8332 35.6687 32.958 -35.615 -6.5408 0.10403 TIMING: 15480 CPU: 90.8834, 0.00577526/step Wall: 90.8834, 0.00577526/step, 0.000192509 hours remaining, 240.531250 MB of memory in use. ENERGY: 15480 1456.5635 8969.4539 13367.5792 96.1230 -245934.7154 12869.5506 80.4072 0.0000 14238.1448 -194856.8932 81.8268 -209095.0380 -194755.4992 81.7060 39.7154 71.5513 772466.7864 -12.9699 -12.5654 PRESSURE: 15520 39.4531 -12.143 -89.9438 -2.06934 -40.2257 26.1971 -71.3296 -52.8818 139.024 GPRESSURE: 15520 56.6569 -50.3802 -121.987 -42.3382 40.188 11.6344 -84.1271 6.58531 137.4 PRESSAVG: 15520 3.1858 -37.0589 -29.1603 -21.2632 35.9034 81.4763 -15.5575 17.6718 -3.6722 GPRESSAVG: 15520 0.904961 -46.4472 -28.7101 -25.1247 37.7347 78.4329 -12.8362 17.1773 -3.31105 TIMING: 15520 CPU: 91.1124, 0.00572692/step Wall: 91.1124, 0.00572691/step, 0.000127265 hours remaining, 240.531250 MB of memory in use. ENERGY: 15520 1418.9536 9029.7319 13352.7462 98.2804 -245788.9133 12756.5962 81.2869 0.0000 14207.0360 -194844.2821 81.6480 -209051.3181 -194742.9110 81.8574 46.0838 78.0816 772904.3914 11.8057 11.7762 PRESSURE: 15560 -101.021 -28.3886 20.0106 -14.7178 -136.637 171.593 21.906 114.292 -162.17 GPRESSURE: 15560 -55.7541 -38.6676 71.4551 2.93158 -112.58 191.261 -11.206 74.2893 -127.968 PRESSAVG: 15560 1.25643 -12.4116 5.69524 -4.81119 12.0228 54.6585 15.7357 -14.6657 11.9686 GPRESSAVG: 15560 6.26188 -4.29268 3.21078 -4.23893 5.55384 53.7921 10.4032 -11.4564 13.6596 TIMING: 15560 CPU: 91.3438, 0.00578405/step Wall: 91.3438, 0.00578406/step, 6.42674e-05 hours remaining, 240.531250 MB of memory in use. ENERGY: 15560 1410.4410 8986.5352 13355.5484 97.0221 -245682.3503 12630.7488 80.2377 0.0000 14303.8401 -194817.9769 82.2044 -209121.8171 -194715.2141 81.8763 -133.2761 -98.7675 773211.6757 8.4160 8.4918 PRESSURE: 15600 -271.153 58.9294 -19.753 80.6221 -107.547 131.431 -26.8648 91.338 -45.4695 GPRESSURE: 15600 -210.976 12.8915 -2.88208 40.0665 -82.3506 107.788 27.1286 30.8306 -31.9334 PRESSAVG: 15600 -6.69493 -45.4946 47.251 -25.3867 1.42678 100.264 39.1704 52.7983 1.40453 GPRESSAVG: 15600 -9.95706 -51.3794 51.4797 -26.2094 5.23784 95.3726 42.9666 51.4369 0.908154 TIMING: 15600 CPU: 91.5744, 0.00576593/step Wall: 91.5744, 0.00576593/step, 0 hours remaining, 240.531250 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: 15600 1426.1021 8997.2433 13368.1090 91.1301 -245695.0499 12664.6812 80.5695 0.0000 14252.7073 -194814.5073 81.9105 -209067.2146 -194714.4526 81.9820 -141.3899 -108.4199 773362.9990 -1.2879 -1.2704 TCL: Setting parameter langevintemp to 85 TCL: Setting parameter langevinpistontemp to 85 TCL: Running for 600 steps PRESSURE: 15600 -271.035 57.5211 -18.3077 79.2137 -107.42 130.268 -25.4196 90.1745 -46.1152 GPRESSURE: 15600 -211.027 12.9088 -2.74535 40.0837 -82.4492 107.771 27.2652 30.814 -32.1323 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 15600 1426.1021 8997.2433 13368.1090 91.1301 -245695.0503 12664.6813 80.5695 0.0000 14252.3418 -194814.8731 81.9084 -209067.2149 -194713.1763 81.9084 -141.5234 -108.5362 773362.9990 -141.5234 -108.5362 PRESSURE: 15640 -21.2527 -69.2347 29.832 -27.211 -191.774 74.1379 32.6039 65.0203 -100.899 GPRESSURE: 15640 25.807 -23.8462 40.8116 26.1714 -164.489 94.5677 63.868 70.6243 -74.1514 PRESSAVG: 15640 10.6935 -64.2255 1.05214 -33.0972 -25.7867 108.679 0.220784 82.6473 8.97581 GPRESSAVG: 15640 14.1164 -61.1229 -0.886835 -26.9806 -27.7708 115.885 -1.09167 79.7253 7.44377 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15640 CPU: 91.8168, 0.00573882/step Wall: 91.8168, 0.00573882/step, 0.000892706 hours remaining, 240.535156 MB of memory in use. ENERGY: 15640 1437.6990 9066.5274 13333.6926 97.1261 -245950.9153 12826.6007 87.5992 0.0000 14331.8012 -194769.8690 82.3651 -209101.6703 -194668.1197 82.0952 -104.6417 -70.9444 772899.8902 -2.0391 -2.0702 PRESSURE: 15680 -131.91 -50.3526 -147.714 0.3362 -47.8376 16.1956 -119.48 40.2079 -66.7941 GPRESSURE: 15680 -84.9692 -114.901 -133.727 24.4586 -6.26329 33.4001 -108.636 16.7936 -51.7671 PRESSAVG: 15680 8.98341 -113.462 -15.2104 -63.2076 29.6699 19.0557 -1.25308 33.071 -14.5418 GPRESSAVG: 15680 8.45609 -114.936 -20.9569 -67.9596 34.1847 16.129 1.42215 35.6284 -17.29 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15680 CPU: 92.0453, 0.00571257/step Wall: 92.0453, 0.00571257/step, 0.000825149 hours remaining, 240.535156 MB of memory in use. ENERGY: 15680 1415.6576 9062.2745 13358.7799 87.4265 -245878.8887 12861.8165 88.8629 0.0000 14257.8414 -194746.2294 81.9400 -209004.0708 -194644.3675 82.1782 -82.1804 -47.6665 772910.7106 8.0372 8.4503 PRESSURE: 15720 -191.102 -161.482 33.7353 -130.995 -245.929 56.2247 71.4339 60.025 -118.366 GPRESSURE: 15720 -169.615 -94.6096 39.5477 -108.839 -178.853 11.3583 65.3018 54.8406 -101.46 PRESSAVG: 15720 -68.9462 -56.0396 -29.5064 -14.9666 53.945 -23.9952 1.5425 -3.0212 -13.2661 GPRESSAVG: 15720 -70.4156 -52.4957 -21.3046 -13.1207 48.9779 -22.7087 2.96002 2.10468 -7.28505 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15720 CPU: 92.2718, 0.00566307/step Wall: 92.2718, 0.00566307/step, 0.000755076 hours remaining, 240.492188 MB of memory in use. ENERGY: 15720 1433.7278 9019.0125 13340.4594 99.5482 -245621.9151 12619.1313 86.1375 0.0000 14302.9451 -194720.9534 82.1992 -209023.8984 -194620.2344 82.1589 -185.1322 -149.9760 773341.5703 -9.4225 -9.5742 PRESSURE: 15760 -95.5961 27.8142 -59.8989 43.067 -7.35635 125.496 -21.5958 111.271 -113.524 GPRESSURE: 15760 -20.2402 0.952841 -20.961 -1.58742 -23.1767 98.1135 -14.7008 77.258 -69.0521 PRESSAVG: 15760 -21.6154 -10.9131 -59.1213 11.6836 21.2411 22.8696 -18.4438 18.9661 37.4493 GPRESSAVG: 15760 -21.4801 -13.903 -64.1051 8.79089 24.8789 18.4918 -25.5801 10.2114 34.6321 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15760 CPU: 92.4997, 0.00569807/step Wall: 92.4997, 0.00569807/step, 0.000696431 hours remaining, 240.492188 MB of memory in use. ENERGY: 15760 1434.7147 9019.0676 13359.2101 96.1104 -245935.3184 12935.6996 81.8604 0.0000 14284.1879 -194724.4677 82.0914 -209008.6556 -194623.6704 82.1193 -72.1589 -37.4897 772396.9058 12.3584 12.6770 PRESSURE: 15800 -100.519 -68.1752 -1.65474 -76.559 -184.239 48.8477 17.2696 9.28911 -63.3885 GPRESSURE: 15800 -48.2983 -11.9458 -32.4921 -116.327 -102.3 43.3211 52.9533 47.7038 -102.604 PRESSAVG: 15800 -20.3424 -29.4651 -7.24387 -29.1966 36.5608 45.5903 19.4568 17.2123 -8.7184 GPRESSAVG: 15800 -19.1984 -33.3942 -3.90404 -23.967 33.7531 50.409 24.2175 20.443 -7.97922 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15800 CPU: 92.7279, 0.00570577/step Wall: 92.7279, 0.00570577/step, 0.000633974 hours remaining, 240.500000 MB of memory in use. ENERGY: 15800 1448.4732 9006.1510 13357.7780 99.5759 -245617.3168 12611.0809 83.1870 0.0000 14315.5006 -194695.5700 82.2714 -209011.0706 -194596.2764 82.1516 -116.0488 -84.4009 772769.1105 2.5000 2.1918 PRESSURE: 15840 36.5665 43.0586 -14.9964 28.6744 112.074 39.8898 0.860237 -3.54294 193.204 GPRESSURE: 15840 62.7603 -5.15834 -5.46796 -41.7481 123.673 26.5017 10.5075 -21.7261 250.323 PRESSAVG: 15840 31.5284 -52.9207 -29.2949 -65.1469 0.464649 86.4243 -6.96389 41.1586 2.8367 GPRESSAVG: 15840 29.2868 -50.2595 -35.6834 -62.2186 1.54673 85.8864 -3.59765 42.6207 4.70309 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15840 CPU: 92.9575, 0.00574007/step Wall: 92.9575, 0.00574007/step, 0.000574007 hours remaining, 240.542969 MB of memory in use. ENERGY: 15840 1401.9626 9064.8537 13361.0280 102.0438 -245996.5950 12906.2931 84.6839 0.0000 14425.0099 -194650.7200 82.9007 -209075.7299 -194550.5597 82.5844 113.9479 145.5855 771636.8605 11.6099 11.8455 PRESSURE: 15880 -21.5346 -115.991 13.7488 -132.328 -231.529 -56.5689 1.55964 -63.2701 -25.3153 GPRESSURE: 15880 10.2458 -81.188 58.197 -92.1484 -156.912 -72.6323 -45.7613 -32.2936 -27.3296 PRESSAVG: 15880 23.6751 -54.9476 27.4875 -69.9877 -39.2953 37.5816 25.1728 14.2767 -3.80304 GPRESSAVG: 15880 24.2915 -54.917 31.4294 -72.1551 -40.2342 35.4944 22.3075 14.7181 -3.38369 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15880 CPU: 93.1875, 0.0057502/step Wall: 93.1875, 0.0057502/step, 0.000511129 hours remaining, 240.542969 MB of memory in use. ENERGY: 15880 1427.2732 9141.0309 13355.3186 99.1487 -245901.0431 12864.0549 82.2533 0.0000 14263.8748 -194668.0887 81.9747 -208931.9635 -194569.1266 82.3862 -92.7931 -57.9985 771882.6987 -6.4744 -6.4421 PRESSURE: 15920 -18.5541 -69.6609 107.274 -57.0253 22.0998 146.059 75.2213 145.345 84.1634 GPRESSURE: 15920 13.5918 -87.8196 73.8924 -78.6574 30.8474 119.725 97.8629 110.375 145.595 PRESSAVG: 15920 49.1794 -54.1242 7.98804 -56.3072 -60.0963 18.347 -14.4914 16.0617 -7.86115 GPRESSAVG: 15920 46.7365 -47.4856 6.39283 -62.699 -57.3201 20.2256 -13.9553 17.3786 -7.48194 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15920 CPU: 93.4164, 0.00572092/step Wall: 93.4164, 0.00572091/step, 0.00044496 hours remaining, 240.542969 MB of memory in use. ENERGY: 15920 1423.7121 9057.1621 13363.8785 95.8036 -245714.3944 12725.2226 83.4883 0.0000 14344.6808 -194620.4465 82.4391 -208965.1273 -194519.8909 82.4986 29.2364 63.3447 771916.4929 -6.2593 -6.0218 PRESSURE: 15960 -142.794 -138.452 -12.4014 -113.819 -255.368 -75.2974 -37.9147 -99.331 -265.256 GPRESSURE: 15960 -104.586 -166.396 -3.83228 -72.4584 -196.668 -59.9528 32.7929 -17.8604 -261.73 PRESSAVG: 15960 12.4354 -95.2062 16.7008 -76.3218 0.927224 41.9039 -13.3097 34.1335 34.8705 GPRESSAVG: 15960 16.4555 -101.445 14.7611 -69.0909 -0.319398 43.1488 -11.5376 31.8384 31.4232 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15960 CPU: 93.6442, 0.0056954/step Wall: 93.6442, 0.00569541/step, 0.000379694 hours remaining, 240.542969 MB of memory in use. ENERGY: 15960 1451.1198 9051.0632 13382.6737 87.7453 -245797.1095 12743.7123 83.6918 0.0000 14386.9883 -194610.1152 82.6822 -208997.1035 -194507.7790 82.6549 -221.1395 -187.6611 772465.5952 16.0777 15.8531 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 16000 WRITING COORDINATES TO RESTART FILE AT STEP 16000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 16000 -72.729 -36.0261 -62.4577 -24.5704 55.6657 93.3934 -70.5101 65.6541 48.9101 GPRESSURE: 16000 -44.4728 -34.9972 -95.3704 -45.506 65.9615 93.6745 -83.4108 -39.2071 109.121 PRESSAVG: 16000 -30.99 -66.754 -41.2465 -46.6631 8.41209 26.8235 -57.5681 -1.37943 -6.50328 GPRESSAVG: 16000 -32.495 -69.8934 -38.6237 -44.9018 6.87103 24.7151 -60.2461 -3.42327 -3.81548 TIMING: 16000 CPU: 93.9285, 0.00710804/step Wall: 93.9285, 0.00710803/step, 0.000394891 hours remaining, 240.542969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 16000 1422.1705 9056.7980 13391.6120 97.9467 -245918.2328 12928.4148 80.4841 0.0000 14379.2046 -194561.6021 82.6375 -208940.8068 -194460.6754 82.7204 10.6156 43.5365 771654.6075 -9.6937 -9.8132 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16000 PRESSURE: 16040 107.279 -78.2998 -54.9367 -84.7871 151.156 119.52 -89.4851 99.5116 166.253 GPRESSURE: 16040 154.905 -120.297 -67.2236 -145.584 181.152 144.362 -100.155 124.886 194.581 PRESSAVG: 16040 8.1284 -17.4445 -48.2974 -14.0554 19.0472 55.0567 -72.4709 27.4039 -7.1088 GPRESSAVG: 16040 7.82663 -13.7232 -50.7928 -26.0624 18.8471 56.3019 -70.2455 26.2016 -7.70816 TIMING: 16040 CPU: 94.1549, 0.00565839/step Wall: 94.1549, 0.00565839/step, 0.000251484 hours remaining, 240.542969 MB of memory in use. ENERGY: 16040 1437.0386 9049.0284 13371.1235 96.8871 -245952.2892 12977.5424 82.7211 0.0000 14406.5354 -194531.4127 82.7946 -208937.9481 -194432.8898 82.7853 141.5629 176.8794 771107.7783 6.6889 6.3219 PRESSURE: 16080 -137.815 -81.6292 -85.005 -97.959 -78.0688 94.8099 -110.02 112.133 43.1802 GPRESSURE: 16080 -71.8036 -78.3662 -41.4529 17.607 -59.5245 105.864 -117.238 162.864 56.8452 PRESSAVG: 16080 1.90199 -40.0909 -2.33114 -53.3967 16.4336 -9.75895 -31.6383 -6.46043 -8.68528 GPRESSAVG: 16080 3.06277 -36.9063 4.30402 -46.7477 15.9271 -7.83786 -37.7705 -2.60332 -9.37289 TIMING: 16080 CPU: 94.3859, 0.00577707/step Wall: 94.3859, 0.00577707/step, 0.000192569 hours remaining, 240.542969 MB of memory in use. ENERGY: 16080 1439.5256 9040.9530 13377.8244 108.3933 -245753.3034 12714.5805 86.0495 0.0000 14457.4608 -194528.5161 83.0872 -208985.9770 -194424.2826 82.9733 -57.5677 -24.8276 771616.6386 3.2168 3.2057 PRESSURE: 16120 -0.0789083 -8.65105 -79.0616 -20.7344 -30.379 -3.85099 -100.114 10.3199 -113.539 GPRESSURE: 16120 -1.84038 -111.121 -70.678 -50.8701 25.352 -1.15718 -85.1443 -78.9617 -62.7651 PRESSAVG: 16120 -74.8563 -5.90707 -21.7487 -21.666 56.3993 3.2648 -49.5161 14.7556 9.83193 GPRESSAVG: 16120 -73.1109 -13.9775 -23.954 -23.2436 56.4075 -1.15984 -47.2451 11.7748 8.40836 TIMING: 16120 CPU: 94.6173, 0.00578412/step Wall: 94.6173, 0.00578412/step, 0.000128536 hours remaining, 240.542969 MB of memory in use. ENERGY: 16120 1460.0038 9046.1319 13358.6530 99.2213 -245785.5582 12781.3760 87.3356 0.0000 14423.2611 -194529.5754 82.8907 -208952.8366 -194426.1044 82.8541 -47.9988 -13.0845 772230.5436 -2.8750 -2.7650 PRESSURE: 16160 6.78284 -153.867 -32.3928 -164.471 115.572 30.924 -38.0486 5.06116 182.197 GPRESSURE: 16160 49.6613 -51.2166 2.28948 -128.427 117.851 52.7384 -101.82 -11.9926 225.165 PRESSAVG: 16160 74.1516 -57.0422 -33.2131 -67.8835 -20.8789 35.72 -40.4639 34.3153 10.0524 GPRESSAVG: 16160 68.6195 -47.1939 -28.6877 -66.9984 -18.9269 35.6045 -42.3822 38.5909 13.0802 TIMING: 16160 CPU: 94.8459, 0.00571612/step Wall: 94.8459, 0.00571612/step, 6.35124e-05 hours remaining, 240.546875 MB of memory in use. ENERGY: 16160 1439.2009 9107.2283 13351.1260 92.9682 -245862.4643 12812.8111 83.5685 0.0000 14431.8253 -194543.7360 82.9399 -208975.5614 -194440.8278 82.8724 101.5173 130.8924 772038.5134 21.1084 20.9242 PRESSURE: 16200 -100.134 -50.874 -199.817 -62.4799 -119.204 167.236 -202.936 131.153 -127.516 GPRESSURE: 16200 -77.6359 -168.263 -160.31 -98.8923 -62.0813 164.15 -192.289 155.822 -98.4458 PRESSAVG: 16200 -5.38899 -36.1669 -45.1453 -44.5805 -44.0407 85.7302 -50.9262 55.6459 -1.63148 GPRESSAVG: 16200 -3.58242 -41.0829 -48.4001 -50.8282 -44.1436 85.1945 -48.9529 52.5037 -2.56057 TIMING: 16200 CPU: 95.0759, 0.00574937/step Wall: 95.0759, 0.00574937/step, 0 hours remaining, 240.546875 MB of memory in use. ENERGY: 16200 1429.2339 9129.5583 13376.5766 103.8908 -245705.3739 12656.4978 80.3233 0.0000 14425.3670 -194503.9263 82.9028 -208929.2933 -194402.8572 82.7963 -115.6182 -79.3877 772413.4717 -17.0204 -16.7622 TCL: Setting parameter langevintemp to 86 TCL: Setting parameter langevinpistontemp to 86 TCL: Running for 600 steps PRESSURE: 16200 -99.8434 -50.4699 -199.633 -62.0758 -116.95 168.643 -202.752 132.559 -129.79 GPRESSURE: 16200 -77.6589 -168.118 -160.421 -98.7478 -61.928 164.225 -192.399 155.897 -98.5228 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 16200 1429.2339 9129.5583 13376.5766 103.8908 -245705.3737 12656.4977 80.3233 0.0000 14424.9925 -194504.3006 82.9006 -208929.2931 -194404.5124 82.9006 -115.5278 -79.3699 772413.4717 -115.5278 -79.3699 PRESSURE: 16240 50.1509 -125.735 59.9458 -128.589 88.0527 46.838 43.4125 -19.7656 -51.8938 GPRESSURE: 16240 104.571 -128.424 44.8784 -16.8356 98.1349 16.4589 67.5676 -29.1476 -29.3031 PRESSAVG: 16240 -11.8285 -63.1614 -20.4121 -75.7354 22.2605 77.1881 -26.6726 30.218 5.09972 GPRESSAVG: 16240 -8.72656 -65.5904 -22.3066 -64.1798 20.2613 79.1696 -24.3774 36.3918 2.64588 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 16240 CPU: 95.3201, 0.00579364/step Wall: 95.3201, 0.00579364/step, 0.000901233 hours remaining, 240.546875 MB of memory in use. ENERGY: 16240 1440.2851 9098.2768 13349.4185 101.1559 -245899.2952 12846.9150 80.1579 0.0000 14524.4524 -194458.6336 83.4722 -208983.0860 -194358.8608 83.0586 28.7700 57.8010 771874.4566 5.1772 4.7269 LDB: ============= START OF LOAD BALANCING ============== 107.987 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 107.987 LDB: =============== DONE WITH MIGRATION ================ 107.988 PRESSURE: 16280 5.73493 48.005 -31.9079 59.447 -91.5651 -46.2424 -66.3166 -133.588 -186.742 GPRESSURE: 16280 7.25857 23.6918 -1.80027 -61.2722 -22.769 -64.7782 -46.0609 -137.369 -143.376 PRESSAVG: 16280 10.5629 -48.8952 -46.9234 -41.7777 -0.427799 103.257 -75.5353 20.5701 6.49915 GPRESSAVG: 16280 7.25551 -45.6696 -44.9105 -50.9538 1.71211 101.354 -79.5272 21.6132 7.77292 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 16280 CPU: 95.5526, 0.00581353/step Wall: 95.5526, 0.00581353/step, 0.000839732 hours remaining, 239.316406 MB of memory in use. ENERGY: 16280 1447.5324 9134.9048 13355.7672 106.3315 -245705.1607 12659.7612 81.1647 0.0000 14484.4942 -194435.2047 83.2426 -208919.6988 -194331.5713 83.3035 -90.8573 -52.9623 771734.2366 5.5447 5.5802 PRESSURE: 16320 -44.7901 -42.8358 -9.23361 -16.8259 -71.9623 132.482 -18.6455 46.2537 -383.325 GPRESSURE: 16320 -16.4296 34.0603 21.722 27.3318 -63.131 155.545 -54.1022 -3.9285 -326.37 PRESSAVG: 16320 2.22572 -11.2332 6.8119 6.68685 -12.2183 155.509 -14.5891 68.147 -20.3042 GPRESSAVG: 16320 4.05047 -6.36215 5.71946 7.04642 -15.0644 159.682 -12.0533 57.842 -20.2349 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 16320 CPU: 95.7856, 0.0058235/step Wall: 95.7856, 0.0058235/step, 0.000776466 hours remaining, 239.746094 MB of memory in use. ENERGY: 16320 1426.2938 9113.8786 13393.3524 93.6013 -245697.7206 12697.0566 79.3238 0.0000 14465.2419 -194428.9721 83.1319 -208894.2141 -194325.6335 83.2023 -166.6925 -135.3103 771932.4762 -10.0990 -10.4163 PRESSURE: 16360 -45.616 16.8934 -60.6302 45.1137 60.5193 84.436 -69.8493 41.7898 -90.3287 GPRESSURE: 16360 -33.8563 -146.154 -96.5131 38.3306 119.043 115.083 -47.8071 27.089 -51.9775 PRESSAVG: 16360 -20.2174 -33.2536 -7.99079 -5.53147 9.59713 108.05 -20.7589 37.3972 35.5576 GPRESSAVG: 16360 -22.9962 -41.2228 -7.86828 1.14453 12.7053 106.3 -20.4257 43.0189 35.3735 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 16360 CPU: 96.015, 0.00573506/step Wall: 96.015, 0.00573505/step, 0.000700951 hours remaining, 239.746094 MB of memory in use. ENERGY: 16360 1444.9345 9098.4238 13402.0478 97.4089 -245890.7211 12857.4613 82.6282 0.0000 14478.6341 -194429.1823 83.2089 -208907.8164 -194326.1274 83.1360 -25.1418 11.0699 772114.0838 8.3124 8.3609 LDB: ============= START OF LOAD BALANCING ============== 108.569 LDB: Largest compute 2330 load 0.066967 is 18.7% of average load 0.358328 LDB: Average compute 0.009944 is 2.8% of average load 0.358328 LDB: TIME 108.57 LOAD: AVG 0.358328 MAX 0.406237 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 None MEM: 239.746 MB LDB: TIME 108.57 LOAD: AVG 0.358328 MAX 0.406237 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 239.805 MB LDB: TIME 108.57 LOAD: AVG 0.358328 MAX 0.402125 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 239.805 MB LDB: ============== END OF LOAD BALANCING =============== 108.572 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 108.575 PRESSURE: 16400 -118.102 -55.6912 -35.6283 -7.3288 -46.0131 50.6781 -26.8535 60.2702 -186.221 GPRESSURE: 16400 -55.1374 -26.27 37.8159 56.0849 -40.3687 16.0623 -13.6076 48.5944 -162.379 PRESSAVG: 16400 -49.2435 -26.6715 -39.6757 11.6585 63.17 67.0714 -37.3755 53.0701 7.13687 GPRESSAVG: 16400 -45.3461 -26.2676 -41.7611 7.22445 62.1776 64.4973 -34.9708 55.658 4.30915 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 16400 CPU: 96.2544, 0.00598455/step Wall: 96.2544, 0.00598456/step, 0.000664951 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: 16400 1429.6698 9084.9506 13374.7709 92.4458 -245800.9615 12850.0476 78.8360 0.0000 14454.9771 -194435.2636 83.0730 -208890.2407 -194332.1275 83.2465 -116.7787 -85.9616 772469.6647 7.0211 7.0469 PRESSURE: 16440 -41.5268 -147.4 -105.139 -92.3924 72.9678 -8.22869 -102.61 37.3338 157.252 GPRESSURE: 16440 -36.9672 -175.647 -115.94 -192.132 128.384 3.42289 -163.107 46.9066 206.536 PRESSAVG: 16440 -21.5734 -87.4271 15.4256 -32.2063 17.5278 -2.00683 18.8703 28.6017 -4.08037 GPRESSAVG: 16440 -25.371 -81.9389 20.1976 -36.9387 18.5982 -0.862643 17.1931 26.6984 -1.6849 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 16440 CPU: 96.4802, 0.00564696/step Wall: 96.4802, 0.00564696/step, 0.000564696 hours remaining, 240.710938 MB of memory in use. ENERGY: 16440 1454.7190 9094.4144 13365.4920 97.2066 -245853.4413 12920.0721 81.7931 0.0000 14489.2264 -194350.5178 83.2698 -208839.7442 -194246.6530 83.2825 62.8977 99.3178 772076.7780 -2.7086 -2.8192 PRESSURE: 16480 -67.6317 31.0113 -7.59472 64.6132 288.613 -45.3189 5.67993 -27.5566 248.64 GPRESSURE: 16480 -12.9326 14.0599 -24.1566 117.425 326.57 -120.58 53.0773 -21.9273 250.257 PRESSAVG: 16480 -46.694 -72.4909 -64.876 -25.9998 65.0407 24.2009 -55.8825 59.5878 -21.7301 GPRESSAVG: 16480 -46.5561 -76.8127 -66.6744 -21.1988 65.3801 21.1034 -59.8309 60.916 -21.8638 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 16480 CPU: 96.7107, 0.00576264/step Wall: 96.7107, 0.00576264/step, 0.000512235 hours remaining, 240.789062 MB of memory in use. ENERGY: 16480 1427.8832 9114.3299 13372.2519 94.4884 -245663.3162 12682.4054 82.3394 0.0000 14540.3688 -194349.2492 83.5637 -208889.6180 -194247.8375 83.4564 156.5403 187.9647 772023.3345 -1.1278 -1.0133 PRESSURE: 16520 -87.9766 -83.4187 33.6434 -58.1533 -68.3997 -97.9291 16.6903 -98.0959 -371.784 GPRESSURE: 16520 -23.6006 -169.278 35.8755 -115.757 -60.9552 -34.7405 44.0043 -19.1669 -344.229 PRESSAVG: 16520 -4.63551 -86.3192 26.4755 -58.1977 -8.19744 27.5108 26.9234 34.7109 0.682391 GPRESSAVG: 16520 -4.05607 -85.5648 25.7403 -56.6056 -7.55181 31.4076 29.4694 32.2638 -0.863795 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 16520 CPU: 96.9392, 0.00571189/step Wall: 96.9392, 0.00571189/step, 0.000444258 hours remaining, 240.789062 MB of memory in use. ENERGY: 16520 1461.6408 9090.9814 13359.0802 102.8080 -245577.2397 12594.4359 78.5468 0.0000 14591.1778 -194298.5688 83.8557 -208889.7466 -194197.4867 83.6803 -176.0533 -142.9284 772176.7722 -4.0502 -4.1572 PRESSURE: 16560 -150.522 -40.833 7.97241 -40.671 1.8101 113.068 -25.8928 105.253 -169.183 GPRESSURE: 16560 -100.921 51.8821 40.0321 18.9633 15.345 109.565 -10.1562 92.1107 -133.833 PRESSAVG: 16560 -23.1059 -59.2231 -19.2288 -43.8486 34.3462 23.452 -42.2543 11.034 4.11163 GPRESSAVG: 16560 -21.9211 -51.7889 -21.2289 -45.1806 30.6222 26.1104 -37.5662 13.8564 7.46258 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 16560 CPU: 97.1701, 0.00577295/step Wall: 97.1701, 0.00577295/step, 0.000384863 hours remaining, 240.789062 MB of memory in use. ENERGY: 16560 1440.4201 9136.5759 13372.5289 99.3285 -245526.4899 12557.7032 82.8323 0.0000 14566.0858 -194271.0153 83.7115 -208837.1011 -194170.1055 83.6500 -105.9648 -73.1365 772384.6265 5.1173 5.3879 PRESSURE: 16600 -58.2331 98.7345 25.4531 103.878 -166.488 2.22735 -20.3349 -7.45734 -212.473 GPRESSURE: 16600 -81.2699 -2.29358 26.9694 -16.9976 -91.0167 65.0716 -92.3688 21.7153 -164.23 PRESSAVG: 16600 -18.2918 -3.33479 30.075 -5.91787 -23.9213 34.5918 -12.8039 30.4945 11.4122 GPRESSAVG: 16600 -21.9773 -7.3648 31.2376 -5.18234 -18.2832 32.8523 -18.3153 30.9456 8.94903 TIMING: 16600 CPU: 97.4018, 0.00579213/step Wall: 97.4018, 0.00579213/step, 0.000321785 hours remaining, 240.789062 MB of memory in use. ENERGY: 16600 1465.2698 9207.5483 13392.8491 103.7631 -245576.1506 12606.9160 83.2059 0.0000 14467.2491 -194249.3493 83.1435 -208716.5984 -194147.9249 83.7539 -145.7315 -112.1723 772427.2472 -10.2670 -10.4372 PRESSURE: 16640 -76.4685 -106.343 -18.77 -102.06 61.9232 66.6536 -69.9269 13.9202 -88.203 GPRESSURE: 16640 -12.57 -74.3187 -16.9542 -95.4141 81.3618 -17.5112 -32.7824 18.5045 -65.5277 PRESSAVG: 16640 18.1987 -37.4559 -12.2625 -33.4923 15.903 28.099 -62.8132 -4.04644 -7.49807 GPRESSAVG: 16640 23.3462 -43.5895 -12.3215 -29.866 10.6297 24.5859 -66.016 -9.64262 -5.71106 TIMING: 16640 CPU: 97.6341, 0.00580797/step Wall: 97.6341, 0.00580797/step, 0.000258132 hours remaining, 240.792969 MB of memory in use. ENERGY: 16640 1437.8235 9126.7294 13364.3828 100.2611 -245716.9557 12775.2791 83.4817 0.0000 14593.6679 -194235.3301 83.8700 -208828.9981 -194132.0215 83.8365 -34.2494 1.0881 772571.6084 8.8679 9.4216 PRESSURE: 16680 -70.2631 -86.676 -89.3351 -80.8911 -196.505 189.529 -106.199 136.637 -68.0013 GPRESSURE: 16680 -44.4553 -71.2999 -111.686 -138.356 -171.121 214.865 -90.2912 227.734 -24.0104 PRESSAVG: 16680 43.6225 7.05422 13.4129 16.4437 -17.2459 74.2306 -26.2177 16.4473 -8.68452 GPRESSAVG: 16680 38.4094 8.34678 13.1641 20.0067 -15.9104 74.3424 -19.217 21.0895 -7.13315 TIMING: 16680 CPU: 97.8652, 0.00577528/step Wall: 97.8652, 0.00577528/step, 0.000192509 hours remaining, 240.789062 MB of memory in use. ENERGY: 16680 1484.4950 9142.8111 13382.4694 105.3330 -245827.8450 12809.5919 78.7423 0.0000 14602.0659 -194222.3364 83.9183 -208824.4023 -194117.9480 83.9220 -111.5897 -79.8621 772392.6586 5.8973 5.1220 PRESSURE: 16720 -53.5687 82.3429 -50.6945 52.7854 78.7497 -43.301 -21.3497 -71.6899 -186.001 GPRESSURE: 16720 -32.67 127.533 -133.148 31.2602 134.845 -46.7809 -95.9427 -15.2162 -157.63 PRESSAVG: 16720 25.2449 -81.6007 -94.5673 -93.4549 -16.3932 85.5161 -77.7068 40.1811 1.03683 GPRESSAVG: 16720 24.9772 -76.6097 -97.0231 -105.429 -16.559 89.5391 -78.499 43.0788 2.38518 TIMING: 16720 CPU: 98.096, 0.00577182/step Wall: 98.096, 0.00577182/step, 0.000128263 hours remaining, 240.789062 MB of memory in use. ENERGY: 16720 1442.1174 9121.2937 13357.9863 104.0403 -245671.4358 12760.6866 76.1164 0.0000 14589.8956 -194219.2996 83.8483 -208809.1952 -194114.4010 83.9443 -53.6066 -18.4850 773010.7447 3.2962 3.6011 PRESSURE: 16760 265.449 -5.63392 21.1542 -48.7388 75.9514 62.925 56.9082 104.832 -0.337563 GPRESSURE: 16760 282.684 -14.6232 9.90718 -63.9861 89.3698 36.4748 42.5927 127.733 55.5101 PRESSAVG: 16760 -9.18442 -10.9284 2.91884 -50.0012 9.27315 -5.92559 34.7421 3.51206 15.5923 GPRESSAVG: 16760 -7.99838 -14.2196 6.51361 -40.899 9.26271 -10.8188 31.0027 0.0115064 14.1605 TIMING: 16760 CPU: 98.3254, 0.00573565/step Wall: 98.3254, 0.00573565/step, 6.37294e-05 hours remaining, 240.789062 MB of memory in use. ENERGY: 16760 1433.7393 9129.7514 13414.0524 95.4607 -245682.0687 12727.6745 81.3626 0.0000 14581.4788 -194218.5492 83.8000 -208800.0280 -194115.0794 84.0855 113.6875 142.5212 772577.0989 5.2270 5.1416 PRESSURE: 16800 -278.167 -115.05 -53.6117 -144.88 -9.94289 -101.379 -13.0222 -86.211 49.3628 GPRESSURE: 16800 -214.559 -96.0278 -73.3014 -175.586 10.0425 -69.4877 -34.2928 -77.9363 72.6368 PRESSAVG: 16800 -42.8699 -29.1792 -55.6728 -65.8773 16.0436 -17.89 -21.2191 15.2733 -15.5 GPRESSAVG: 16800 -38.8578 -32.0448 -55.1385 -70.0806 15.1267 -11.6378 -15.8952 16.6022 -17.7165 TIMING: 16800 CPU: 98.552, 0.00566402/step Wall: 98.552, 0.00566402/step, 0 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: 16800 1438.2511 9122.9351 13380.1761 104.0551 -245707.2784 12720.3681 84.7740 0.0000 14627.9305 -194228.7886 84.0669 -208856.7190 -194125.8432 83.8523 -79.5824 -43.9598 772347.3702 -14.1088 -13.8159 TCL: Setting parameter langevintemp to 87 TCL: Setting parameter langevinpistontemp to 87 TCL: Running for 600 steps PRESSURE: 16800 -279.458 -114.455 -53.4864 -144.285 -10.0327 -102.475 -12.8969 -87.3076 48.9579 GPRESSURE: 16800 -214.641 -96.1781 -73.1261 -175.736 10.0646 -69.5695 -34.1174 -78.0181 72.6317 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 16800 1438.2511 9122.9351 13380.1761 104.0551 -245707.2781 12720.3682 84.7740 0.0000 14627.5517 -194229.1670 84.0647 -208856.7187 -194125.7170 84.0647 -80.1778 -43.9814 772347.3702 -80.1778 -43.9814 PRESSURE: 16840 16.2271 -27.7067 -153.135 -27.9029 91.772 65.1141 -100.567 53.7954 77.1277 GPRESSURE: 16840 50.0502 -21.6534 -122.441 -62.9324 125.731 39.6116 -109.781 144.28 85.3858 PRESSAVG: 16840 -15.9505 -39.0903 -62.2402 -55.7519 35.2075 63.3662 -15.8437 62.8462 -13.3722 GPRESSAVG: 16840 -19.6089 -34.3908 -60.7325 -58.1793 35.6795 55.6711 -16.2558 64.934 -10.9262 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 16840 CPU: 98.7938, 0.00572829/step Wall: 98.7938, 0.00572829/step, 0.000891068 hours remaining, 240.789062 MB of memory in use. ENERGY: 16840 1432.0716 9169.0480 13383.9623 94.4292 -245793.7772 12767.2207 85.3392 0.0000 14686.8348 -194174.8715 84.4054 -208861.7063 -194071.5027 84.0707 61.7089 87.0555 772130.3405 1.9616 1.7148 PRESSURE: 16880 133.992 4.88928 -79.3241 42.8002 10.8319 57.6653 -18.7802 31.586 228.773 GPRESSURE: 16880 181.55 -27.2117 -107.338 62.1424 52.2882 93.6593 -60.6138 17.3769 246.768 PRESSAVG: 16880 -38.6289 -105.64 -83.1556 -84.9766 26.8895 19.6094 -22.5471 0.533373 21.4465 GPRESSAVG: 16880 -37.4931 -109.416 -88.5077 -81.7064 27.8377 22.1385 -21.0502 -4.39113 19.2599 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 16880 CPU: 99.0248, 0.00577479/step Wall: 99.0248, 0.00577479/step, 0.000834136 hours remaining, 240.789062 MB of memory in use. ENERGY: 16880 1424.7188 9143.2008 13370.5111 100.4705 -245803.1231 12805.4121 85.3307 0.0000 14736.5214 -194136.9577 84.6910 -208873.4791 -194031.0303 84.2653 124.5323 160.2021 771985.5019 3.2357 3.2015 PRESSURE: 16920 -197.462 -122.112 -44.977 -69.9354 60.2713 114.176 9.95524 98.1948 -259.829 GPRESSURE: 16920 -162.554 -152.35 -24.095 -42.1949 91.615 121.893 -40.6934 78.5772 -234.095 PRESSAVG: 16920 -40.4005 -87.1476 -45.9585 -41.2189 60.865 102.014 8.67603 80.8924 0.290494 GPRESSAVG: 16920 -37.8015 -87.2165 -43.1338 -38.45 59.4788 105.524 5.38438 81.5251 -0.643705 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 16920 CPU: 99.2555, 0.0057666/step Wall: 99.2555, 0.00576659/step, 0.000768879 hours remaining, 240.792969 MB of memory in use. ENERGY: 16920 1442.0679 9149.6796 13379.1906 97.8920 -245783.9630 12772.3406 82.7139 0.0000 14722.6226 -194137.4557 84.6111 -208860.0783 -194035.1065 84.2919 -132.3398 -101.6781 772205.1624 6.9183 7.0112 PRESSURE: 16960 125.325 58.8565 -62.9893 116.263 -34.6283 133.161 -64.6012 92.7363 97.6726 GPRESSURE: 16960 159.158 82.5224 -64.1786 54.4666 17.0355 120.484 -21.9958 138.888 113.011 PRESSAVG: 16960 -20.1196 -68.9519 -65.5141 -10.8927 -6.93099 39.0295 -26.2838 6.96238 11.5843 GPRESSAVG: 16960 -23.0192 -65.6042 -66.6462 -12.1928 -3.24794 36.3369 -24.872 7.31754 11.061 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 16960 CPU: 99.4867, 0.00578016/step Wall: 99.4867, 0.00578016/step, 0.000706464 hours remaining, 240.792969 MB of memory in use. ENERGY: 16960 1449.2263 9127.3465 13384.8483 96.0822 -245647.0488 12685.0202 82.9880 0.0000 14742.2912 -194079.2460 84.7242 -208821.5372 -193971.2049 84.3553 62.7897 96.4017 772593.8731 -5.1554 -5.0687 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 17000 WRITING COORDINATES TO RESTART FILE AT STEP 17000 FINISHED WRITING RESTART COORDINATES PRESSURE: 17000 -159.436 -1.05081 -33.9659 52.3197 56.8328 46.244 -82.8017 31.0484 186.943 GPRESSURE: 17000 -126.12 35.1756 17.6933 31.7267 109.172 -2.3012 -136.479 7.31506 197.745 PRESSAVG: 17000 -14.3605 -75.6112 1.79253 -20.7048 19.8095 44.0091 -26.7194 12.1062 11.498 GPRESSAVG: 17000 -13.3095 -75.2027 1.70634 -22.1098 16.8124 44.3451 -29.1335 15.02 13.5073 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 17000 CPU: 99.7744, 0.00719246/step Wall: 99.7744, 0.00719247/step, 0.000799163 hours remaining, 240.792969 MB of memory in use. ENERGY: 17000 1481.8833 9170.2902 13407.7934 100.3412 -246003.6010 12934.4372 81.5046 0.0000 14791.7080 -194035.6432 85.0081 -208827.3512 -193930.3462 84.4739 28.1133 60.2654 771990.5598 5.6490 5.6701 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17000 WRITING VELOCITIES TO RESTART FILE AT STEP 17000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 17040 53.5197 -125.895 85.0104 -93.6034 -110.688 94.4746 -2.54966 64.2106 74.4105 GPRESSURE: 17040 85.9314 -142.232 85.826 -100.451 -42.6625 69.4476 -45.1109 39.7516 70.3406 PRESSAVG: 17040 0.61483 -45.6298 9.34717 -2.2181 2.3196 25.8489 -65.8613 4.6963 -14.5671 GPRESSAVG: 17040 -0.263239 -48.3996 8.45403 1.16067 3.22049 27.1496 -64.7356 2.78014 -14.961 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 17040 CPU: 100.008, 0.0058517/step Wall: 100.008, 0.0058517/step, 0.00058517 hours remaining, 240.742188 MB of memory in use. ENERGY: 17040 1455.7590 9170.9969 13400.9038 96.2457 -245719.9850 12769.5059 79.8958 0.0000 14726.2391 -194020.4388 84.6319 -208746.6779 -193915.1754 84.6251 5.7473 37.8698 771531.7139 -3.8776 -4.0012 PRESSURE: 17080 -21.8165 -14.0402 59.8244 8.61415 24.5938 -8.96909 -20.8367 -35.7316 -133.947 GPRESSURE: 17080 15.331 27.5127 34.8575 -64.8018 58.0462 -7.41148 30.5319 -22.7034 -113.061 PRESSAVG: 17080 -23.7975 -67.0793 84.2973 -38.499 2.31121 49.2614 -1.7 16.1829 -31.8171 GPRESSAVG: 17080 -27.1215 -67.2 82.4598 -43.5516 2.96981 48.3237 1.1032 13.0631 -28.9976 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 17080 CPU: 100.24, 0.00577744/step Wall: 100.24, 0.00577745/step, 0.000513551 hours remaining, 240.742188 MB of memory in use. ENERGY: 17080 1463.4324 9155.9992 13406.3440 100.8431 -245597.6434 12644.3707 80.5689 0.0000 14720.1541 -194025.9309 84.5969 -208746.0850 -193920.4607 84.5656 -43.7231 -13.2279 771412.3361 -17.7678 -17.7165 PRESSURE: 17120 -165.513 33.2484 50.2548 33.5736 -148.904 202.559 -6.89481 169.839 -28.0109 GPRESSURE: 17120 -119.757 86.5493 99.2665 34.6481 -118.765 217.358 6.1355 161.387 4.90675 PRESSAVG: 17120 -41.0743 -50.7665 74.2676 -40.371 31.5702 102.316 0.950785 74.4667 -11.507 GPRESSAVG: 17120 -37.6503 -43.5596 75.2673 -40.1608 31.1708 102.573 3.85751 79.5544 -14.0662 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 17120 CPU: 100.473, 0.0058455/step Wall: 100.473, 0.00584549/step, 0.000454649 hours remaining, 240.785156 MB of memory in use. ENERGY: 17120 1465.6308 9171.6479 13384.6009 95.5553 -245686.7204 12694.2323 82.7697 0.0000 14789.3919 -194002.8916 84.9948 -208792.2835 -193896.6275 84.6580 -114.1426 -77.8719 771375.0907 -7.0037 -6.8485 PRESSURE: 17160 -10.9424 27.0923 23.2713 16.3694 -210.591 33.8815 11.8247 54.8906 125.818 GPRESSURE: 17160 77.1825 33.7199 -30.2746 -26.2595 -215.603 19.5688 -25.823 34.6997 142.487 PRESSAVG: 17160 43.8292 6.95911 -11.419 1.66157 -0.982354 71.2767 -42.8615 67.6513 7.9952 GPRESSAVG: 17160 42.7509 -1.24922 -10.8291 5.32709 -0.0994052 70.9935 -48.1039 69.5782 8.34308 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 17160 CPU: 100.701, 0.00568948/step Wall: 100.701, 0.00568948/step, 0.000379299 hours remaining, 240.746094 MB of memory in use. ENERGY: 17160 1438.0237 9189.3379 13364.0205 106.8519 -245782.6007 12830.0955 85.4162 0.0000 14775.1894 -193993.6655 84.9132 -208768.8550 -193888.5500 84.7373 -31.9054 1.3554 771418.5508 16.9473 16.9982 PRESSURE: 17200 99.7038 -49.6045 -151.807 -86.341 -93.9273 56.9807 -106.913 91.5162 -199.135 GPRESSURE: 17200 109.176 -91.2641 -100.581 -79.472 -45.2779 61.9639 -77.7681 80.8033 -147.555 PRESSAVG: 17200 7.2127 -14.5087 -69.6633 -37.2924 10.2351 18.0579 -51.9687 47.959 19.8376 GPRESSAVG: 17200 10.5442 -10.5327 -70.2179 -35.8072 6.90844 17.6268 -49.2611 42.2 19.587 TIMING: 17200 CPU: 100.933, 0.00578906/step Wall: 100.933, 0.00578906/step, 0.000321614 hours remaining, 240.746094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 17200 1479.7004 9187.5896 13377.6274 96.5299 -245737.3029 12777.5420 89.0425 0.0000 14771.9445 -193957.3267 84.8946 -208729.2711 -193851.7111 84.7588 -64.4528 -27.8855 771962.3678 12.4285 12.3465 PRESSURE: 17240 -80.1163 38.9133 -33.2668 0.520485 76.6265 50.4742 25.7592 59.819 -76.401 GPRESSURE: 17240 -39.165 85.2716 -9.64813 -97.5921 130.851 58.5985 36.0465 57.822 -79.9147 PRESSAVG: 17240 15.3677 -61.3384 -68.3594 -101.863 -10.6411 62.0148 -13.3996 86.8427 -12.5805 GPRESSAVG: 17240 12.0134 -61.9028 -64.0945 -109.712 -7.528 62.8761 -19.4861 87.3568 -11.8902 TIMING: 17240 CPU: 101.161, 0.00570286/step Wall: 101.161, 0.00570286/step, 0.000253461 hours remaining, 240.746094 MB of memory in use. ENERGY: 17240 1472.2263 9119.2434 13390.9998 102.3293 -245732.5653 12798.2948 86.1129 0.0000 14821.6014 -193941.7575 85.1799 -208763.3589 -193838.8139 84.9340 -26.6303 3.9238 771441.7350 -2.6179 -2.4683 PRESSURE: 17280 -88.7856 -34.767 -181.598 -70.5128 27.32 55.4983 -148.911 46.7355 77.1927 GPRESSURE: 17280 -42.5412 -46.5017 -147.077 -65.645 74.1154 87.371 -109.557 110.177 88.542 PRESSAVG: 17280 -68.1678 -26.1718 -39.7171 -64.8657 82.6097 46.8659 3.15269 43.7741 24.2239 GPRESSAVG: 17280 -63.2715 -25.9562 -41.035 -56.6827 77.6624 49.4969 6.05287 45.0645 24.5042 TIMING: 17280 CPU: 101.391, 0.00575596/step Wall: 101.391, 0.00575596/step, 0.000191865 hours remaining, 240.785156 MB of memory in use. ENERGY: 17280 1451.6195 9133.7054 13412.7672 104.4273 -245795.4241 12906.8548 84.4116 0.0000 14800.7020 -193900.9363 85.0598 -208701.6382 -193797.3176 84.9389 5.2424 40.0387 771458.1288 12.8886 12.9650 PRESSURE: 17320 -248.711 -136.848 -35.4711 -162.165 -44.4016 13.2688 -19.9528 -6.67255 -122.958 GPRESSURE: 17320 -167.191 -118.576 -78.4066 -158.485 -39.8618 5.21717 16.786 -43.6146 -110.881 PRESSAVG: 17320 -75.0469 -0.962462 -87.3053 -29.9566 55.6839 40.2411 -61.2033 22.352 13.5693 GPRESSAVG: 17320 -78.9364 1.8366 -87.22 -39.2974 61.1158 35.7524 -62.2906 22.5466 13.0093 TIMING: 17320 CPU: 101.621, 0.00576136/step Wall: 101.621, 0.00576135/step, 0.00012803 hours remaining, 240.785156 MB of memory in use. ENERGY: 17320 1451.4775 9188.4697 13381.9545 101.3818 -245426.0294 12470.8801 79.5003 0.0000 14838.0428 -193914.3230 85.2744 -208752.3657 -193807.0510 84.9062 -138.6902 -105.9781 772107.0914 -1.9312 -1.6038 PRESSURE: 17360 66.7027 2.76275 -109.602 -1.33782 46.5385 -63.3938 -99.8741 -80.4018 -17.8348 GPRESSURE: 17360 73.4619 -50.6518 -79.414 13.2411 114.274 -28.8526 -130.971 -69.0471 2.56599 PRESSAVG: 17360 -38.5663 -57.5943 -54.3325 -74.7946 32.5539 -18.4009 -39.761 -44.4106 5.62131 GPRESSAVG: 17360 -39.5408 -63.1467 -55.8313 -65.8234 31.0065 -18.0323 -39.8976 -42.2429 7.50979 TIMING: 17360 CPU: 101.852, 0.00576725/step Wall: 101.852, 0.00576726/step, 6.40807e-05 hours remaining, 240.785156 MB of memory in use. ENERGY: 17360 1451.4381 9156.1503 13405.5654 95.9089 -245705.1589 12779.2432 78.5628 0.0000 14817.5105 -193920.7796 85.1564 -208738.2902 -193815.4579 85.0186 31.8021 63.4339 770932.2897 -0.1304 -0.3415 PRESSURE: 17400 -149.961 -21.8026 23.5376 27.6259 -36.6603 50.9795 8.51307 77.9557 92.1877 GPRESSURE: 17400 -91.8614 -49.4429 15.3136 56.202 -19.3411 16.2192 36.379 20.426 117.947 PRESSAVG: 17400 32.5918 0.404878 -41.9766 23.4925 18.4458 10.812 -45.1686 17.2662 12.3946 GPRESSAVG: 17400 36.5092 2.38393 -39.885 22.3357 16.4725 9.03361 -41.6979 12.4819 10.6702 TIMING: 17400 CPU: 102.078, 0.00564619/step Wall: 102.078, 0.00564619/step, 0 hours remaining, 240.785156 MB of memory in use. ENERGY: 17400 1446.7372 9213.4625 13425.1995 100.7632 -245673.6108 12710.8493 82.2557 0.0000 14797.4865 -193896.8569 85.0414 -208694.3433 -193790.1914 85.0187 -31.4777 2.2481 771208.0500 21.1441 21.2173 TCL: Setting parameter langevintemp to 88 TCL: Setting parameter langevinpistontemp to 88 TCL: Running for 600 steps PRESSURE: 17400 -151.242 -21.4751 22.4325 27.9534 -36.0144 51.618 7.40781 78.5941 94.0336 GPRESSURE: 17400 -91.7551 -49.2836 15.4276 56.3613 -18.9403 16.2992 36.4927 20.5058 117.876 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 17400 1446.7372 9213.4625 13425.1995 100.7632 -245673.6103 12710.8493 82.2557 0.0000 14797.1036 -193897.2393 85.0392 -208694.3429 -193793.6298 85.0392 -31.0742 2.3935 771208.0500 -31.0742 2.3935 PRESSURE: 17440 -15.6089 -64.0183 -8.48773 18.4777 -49.8015 -39.9522 -56.2645 -10.7396 -50.8644 GPRESSURE: 17440 33.0714 -47.899 35.176 13.3745 9.40445 -29.9171 -78.2228 72.9985 -68.914 PRESSAVG: 17440 -14.667 -71.0817 6.06413 -3.5591 22.2089 -15.404 -31.488 16.7662 -31.1828 GPRESSAVG: 17440 -17.2152 -66.3438 4.44168 -5.46913 25.7451 -11.1144 -36.6213 23.4629 -32.3369 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 17440 CPU: 102.321, 0.00576818/step Wall: 102.321, 0.00576817/step, 0.000897271 hours remaining, 240.785156 MB of memory in use. ENERGY: 17440 1432.2125 9181.6802 13396.7967 99.1275 -245602.2785 12702.5833 85.2654 0.0000 14866.7760 -193837.8368 85.4396 -208704.6128 -193729.7733 85.0479 -38.7583 -8.8127 772087.7120 -7.8803 -7.9357 PRESSURE: 17480 92.6193 -111.325 65.2633 -14.0559 -136.977 17.9897 49.0133 31.5607 42.4586 GPRESSURE: 17480 114.209 -121.428 31.5833 4.92519 -145.521 28.0594 -40.6445 4.74937 122.169 PRESSAVG: 17480 52.5445 -61.6446 -23.1167 34.581 -29.0317 36.3345 -52.5664 59.1785 22.0462 GPRESSAVG: 17480 57.8124 -63.1074 -20.362 33.7676 -31.6647 41.474 -54.3687 45.9363 20.1496 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 17480 CPU: 102.552, 0.00576846/step Wall: 102.552, 0.00576846/step, 0.000833222 hours remaining, 240.785156 MB of memory in use. ENERGY: 17480 1504.9925 9179.9689 13395.0885 97.9608 -245550.7647 12658.6182 82.3034 0.0000 14846.4761 -193785.3561 85.3229 -208631.8322 -193681.2117 85.3382 -0.6330 30.2854 772247.7752 15.1864 15.4324 PRESSURE: 17520 -127.463 -146.857 -0.604767 -84.8338 -132.488 23.1399 -24.6736 1.42827 -199.42 GPRESSURE: 17520 -90.8815 -158.879 10.324 -13.2799 -86.7946 29.652 -7.95447 18.84 -194.938 PRESSAVG: 17520 6.16531 -130.482 -48.323 -50.6691 -6.68745 66.8016 -68.6623 68.3542 15.654 GPRESSAVG: 17520 2.89141 -135.165 -45.6787 -47.0224 -6.8207 60.4802 -66.1924 76.5413 18.8286 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 17520 CPU: 102.784, 0.00579845/step Wall: 102.784, 0.00579845/step, 0.000773127 hours remaining, 240.785156 MB of memory in use. ENERGY: 17520 1478.1512 9215.7201 13390.4291 107.9763 -245612.2518 12738.9083 77.2350 0.0000 14872.9532 -193730.8785 85.4751 -208603.8317 -193626.9744 85.4786 -153.1237 -124.2048 772295.9031 5.0439 4.9664 PRESSURE: 17560 -123.276 -117.705 -109.022 -72.2011 -77.2597 31.9568 -158.335 9.83222 -58.7814 GPRESSURE: 17560 -109.678 -58.733 -108.176 -117.158 -25.7577 21.2713 -89.4224 27.9691 -18.1209 PRESSAVG: 17560 28.8192 -63.9461 20.574 -14.8372 -6.55906 40.2072 -16.1794 11.0125 13.4564 GPRESSAVG: 17560 28.1422 -58.975 14.2165 -17.4079 -3.96923 39.2847 -9.40754 14.7832 11.681 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 17560 CPU: 103.013, 0.00573433/step Wall: 103.013, 0.00573433/step, 0.000700863 hours remaining, 240.785156 MB of memory in use. ENERGY: 17560 1468.0875 9220.4729 13390.2390 103.6408 -245454.8419 12592.9301 84.4449 0.0000 14909.5559 -193685.4708 85.6854 -208595.0267 -193581.8010 85.6104 -86.4390 -51.1855 772481.6902 11.9055 11.9513 PRESSURE: 17600 21.7936 -49.9637 52.7214 -4.1676 143.389 82.2665 -12.4777 55.8545 81.9164 GPRESSURE: 17600 103.247 -71.7292 16.8179 61.098 147.804 123.147 -72.8397 45.0616 100.225 PRESSAVG: 17600 -5.43823 -48.0169 13.8864 -2.72346 0.154262 70.4458 -44.9735 52.6496 10.587 GPRESSAVG: 17600 -4.7019 -47.5112 16.3853 -7.4987 -2.8777 68.8128 -53.0067 47.1739 12.3242 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 17600 CPU: 103.245, 0.00579251/step Wall: 103.245, 0.00579251/step, 0.000643612 hours remaining, 240.792969 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: 17600 1442.2729 9245.0837 13427.1583 95.6451 -245593.4388 12727.9233 86.8956 0.0000 14884.4427 -193684.0170 85.5411 -208568.4597 -193579.3198 85.6445 82.3665 117.0920 771660.0445 1.7677 1.5815 PRESSURE: 17640 -212.433 -63.7657 53.2385 -36.7735 -101.992 -39.1219 -4.35941 -79.1965 -64.3522 GPRESSURE: 17640 -173.776 -73.8392 46.9373 -55.8144 -81.1407 -41.1198 68.6492 -138.158 -23.2576 PRESSAVG: 17640 -56.4373 -81.3631 24.9917 -42.3662 43.3804 94.4079 -36.4866 63.342 0.404887 GPRESSAVG: 17640 -53.7142 -85.2843 20.6161 -33.0376 41.1598 97.9573 -29.5723 66.6625 0.482012 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 17640 CPU: 103.476, 0.00577845/step Wall: 103.476, 0.00577845/step, 0.000577845 hours remaining, 240.792969 MB of memory in use. ENERGY: 17640 1494.3238 9248.8283 13403.2879 100.7198 -245424.1511 12523.4761 81.8230 0.0000 14889.9230 -193681.7692 85.5726 -208571.6922 -193573.9254 85.5354 -126.2591 -92.7248 771770.4568 -4.2174 -4.0241 PRESSURE: 17680 -39.8197 -3.53559 -84.1346 -13.705 -133.229 107.127 -119.112 46.7768 9.2917 GPRESSURE: 17680 -7.50927 -21.1821 -112.509 -5.87671 -35.0068 107.413 -20.6381 120.171 -19.0474 PRESSAVG: 17680 -5.04933 -36.6522 36.9104 -28.8132 12.3092 66.8544 -7.56334 16.6241 11.1431 GPRESSAVG: 17680 -9.16644 -42.0229 40.1202 -29.4851 17.5856 66.1208 -11.3347 8.83081 9.85213 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 17680 CPU: 103.708, 0.00580897/step Wall: 103.708, 0.00580896/step, 0.000516352 hours remaining, 240.792969 MB of memory in use. ENERGY: 17680 1469.0216 9209.0284 13432.9161 105.2292 -245493.8166 12639.1891 82.1626 0.0000 14881.7594 -193674.5103 85.5257 -208556.2698 -193571.9518 85.8437 -54.5856 -20.5212 771493.2911 6.1343 6.0904 PRESSURE: 17720 -52.7903 -65.8246 -43.8717 -96.5245 45.4628 190.288 -62.2544 98.2887 173.268 GPRESSURE: 17720 18.092 -20.1586 7.64593 -144.083 89.42 202.271 -135.902 138.827 157.223 PRESSAVG: 17720 41.9775 10.5171 -49.5888 -13.3102 -13.7808 107.236 -76.1995 29.8781 9.16678 GPRESSAVG: 17720 48.274 21.2769 -51.6036 -18.7796 -16.6322 108.043 -77.072 32.5172 6.53127 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 17720 CPU: 103.94, 0.00578807/step Wall: 103.94, 0.00578807/step, 0.000450183 hours remaining, 240.792969 MB of memory in use. ENERGY: 17720 1457.6559 9233.6473 13408.9172 98.0444 -245527.6436 12636.6304 85.4284 0.0000 14929.6759 -193677.6440 85.8011 -208607.3200 -193570.8831 85.7726 55.3136 88.2451 771652.3232 12.4545 12.7244 PRESSURE: 17760 126.493 -9.04468 -29.2162 -22.2999 22.6661 121.551 -59.3615 84.2433 132.45 GPRESSURE: 17760 173.668 -2.18304 -16.9911 -31.2014 70.219 119.199 -95.0878 40.7611 138.37 PRESSAVG: 17760 -35.8521 -25.1045 -42.1291 -47.5631 22.8363 86.144 -65.0001 22.161 -0.0962243 GPRESSAVG: 17760 -40.3589 -26.3485 -37.3662 -51.2526 24.4455 86.2969 -63.3972 28.3572 2.87867 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 17760 CPU: 104.169, 0.00572375/step Wall: 104.169, 0.00572375/step, 0.000381583 hours remaining, 240.796875 MB of memory in use. ENERGY: 17760 1480.6574 9195.4291 13396.9774 110.5042 -245778.7429 12913.7736 85.7358 0.0000 14906.8394 -193688.8260 85.6698 -208595.6654 -193582.2844 85.5968 93.8696 127.4191 771103.3020 -4.3707 -4.3449 PRESSURE: 17800 -243.014 21.5479 -12.9793 10.5957 -51.2316 -128.055 -44.4542 -144.396 -47.8418 GPRESSURE: 17800 -182.681 -0.797425 13.8636 21.6802 -29.8332 -79.8917 25.4414 -69.1417 -31.2486 PRESSAVG: 17800 -11.4774 -13.4979 -17.4325 -23.6645 18.8495 72.4516 -49.6494 44.0285 5.57521 GPRESSAVG: 17800 -9.02055 -19.2389 -18.993 -17.1059 15.7862 74.9016 -48.1509 40.6294 6.66204 TIMING: 17800 CPU: 104.399, 0.00575093/step Wall: 104.399, 0.00575093/step, 0.000319496 hours remaining, 240.757812 MB of memory in use. ENERGY: 17800 1450.6149 9198.7999 13409.0665 94.4780 -245568.1772 12644.8569 85.2022 0.0000 15008.7723 -193676.3865 86.2556 -208685.1588 -193568.7028 85.6975 -114.0292 -81.2544 771436.7864 4.3158 4.4759 PRESSURE: 17840 -200.139 49.5669 -75.0131 51.4442 24.8646 -34.6712 -71.5953 -13.3032 -430.742 GPRESSURE: 17840 -124.857 53.6155 -145.621 24.3173 39.0782 -14.381 -94.7814 -91.2736 -415.16 PRESSAVG: 17840 -18.4409 -5.10269 -23.4723 -10.7738 -8.27166 2.58681 -43.4545 1.96046 22.2206 GPRESSAVG: 17840 -23.7826 -0.845835 -22.485 -16.8299 -5.19358 -1.85055 -45.5644 -1.59509 23.9505 TIMING: 17840 CPU: 104.631, 0.00580507/step Wall: 104.631, 0.00580507/step, 0.000258003 hours remaining, 240.757812 MB of memory in use. ENERGY: 17840 1467.7676 9233.4914 13410.0139 100.6177 -245390.3306 12557.7978 84.0749 0.0000 14889.1922 -193647.3752 85.5684 -208536.5674 -193538.1298 85.8397 -202.0055 -166.9796 771706.6914 -1.4973 -1.6752 PRESSURE: 17880 -133.227 -38.9903 -30.6634 -24.6066 -136.752 -13.8099 17.791 27.7883 1.72215 GPRESSURE: 17880 -85.0516 26.5771 -19.0988 -33.8478 -42.3471 -27.6677 32.4988 90.0392 -40.9307 PRESSAVG: 17880 8.24059 22.4771 -78.4442 29.6507 -6.3872 -14.7788 -45.4051 16.9518 1.16123 GPRESSAVG: 17880 11.6212 24.0796 -77.5459 34.9161 -6.59058 -12.4025 -44.0633 26.9224 -1.39823 TIMING: 17880 CPU: 104.863, 0.00580254/step Wall: 104.863, 0.00580254/step, 0.000193418 hours remaining, 240.757812 MB of memory in use. ENERGY: 17880 1474.6314 9202.2806 13383.3822 96.4117 -245686.9918 12825.2800 87.2163 0.0000 14979.7729 -193638.0167 86.0890 -208617.7895 -193531.4687 85.9375 -89.4191 -56.1098 771494.4045 1.0049 1.2108 PRESSURE: 17920 24.0411 80.8117 -127.588 93.8533 -187.247 -21.3926 -82.669 16.6083 27.5884 GPRESSURE: 17920 37.9051 15.0099 -143.915 99.7173 -137.841 -26.1397 -19.9915 84.5251 68.3551 PRESSAVG: 17920 46.8938 6.22143 -84.1181 18.3108 -30.7702 17.4762 -35.2676 67.6864 6.30321 GPRESSAVG: 17920 44.4524 2.39618 -88.3302 11.9906 -28.5374 16.027 -35.779 64.9381 5.53592 TIMING: 17920 CPU: 105.096, 0.0058328/step Wall: 105.096, 0.0058328/step, 0.000129618 hours remaining, 240.714844 MB of memory in use. ENERGY: 17920 1452.8641 9168.2684 13411.5211 102.6660 -245480.6361 12659.8602 85.6116 0.0000 14971.8418 -193628.0028 86.0434 -208599.8447 -193521.4191 85.8354 -45.2058 -10.5270 771464.9228 7.4756 7.1503 PRESSURE: 17960 -198.177 44.7458 49.2255 56.183 21.9031 -6.23281 65.0342 -0.800304 158.724 GPRESSURE: 17960 -139.118 54.6108 52.9176 93.1508 64.6821 -12.593 46.0872 55.3265 152.304 PRESSAVG: 17960 -54.0853 0.164058 -93.8245 12.6961 35.7873 11.9101 -62.2215 29.1158 -5.1588 GPRESSAVG: 17960 -51.9084 -4.14774 -94.1589 20.3532 33.7807 10.5911 -61.2954 25.841 -4.6511 TIMING: 17960 CPU: 105.326, 0.00573763/step Wall: 105.326, 0.00573763/step, 6.37514e-05 hours remaining, 240.757812 MB of memory in use. ENERGY: 17960 1468.1772 9252.8412 13417.3777 101.0962 -245705.1466 12817.0128 84.9105 0.0000 14969.8662 -193593.8649 86.0320 -208563.7311 -193486.5309 86.0751 -5.8499 25.9562 770812.4764 -7.8190 -7.5930 PRESSURE: 18000 88.0808 7.46767 -117.793 0.391372 26.343 44.848 -116.113 26.7648 87.294 GPRESSURE: 18000 120.662 55.2622 -78.8351 -39.2816 64.0397 20.9255 -124.295 40.2519 124.23 PRESSAVG: 18000 3.6747 -42.6265 -48.3462 -36.6638 28.6477 48.2738 -43.0772 40.2665 -14.8594 GPRESSAVG: 18000 3.13198 -34.3621 -46.0963 -43.9772 28.3904 49.9488 -44.6225 41.5902 -14.4887 TIMING: 18000 CPU: 105.554, 0.00570825/step Wall: 105.554, 0.00570825/step, 0 hours remaining, 240.718750 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: 18000 1456.6716 9249.9769 13393.2017 99.4193 -245466.4997 12702.8049 77.8399 0.0000 14908.6196 -193577.9659 85.6800 -208486.5855 -193474.6956 85.8934 67.2392 102.9772 770939.3888 5.8210 5.6779 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 18000 WRITING COORDINATES TO RESTART FILE AT STEP 18000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 89 TCL: Setting parameter langevinpistontemp to 89 TCL: Running for 600 steps PRESSURE: 18000 89.5385 7.54407 -118.161 0.467609 25.0498 45.5179 -116.482 27.4346 86.141 GPRESSURE: 18000 120.683 55.3327 -78.7876 -39.2112 64.0896 20.864 -124.248 40.1902 124.098 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 18000 1456.6716 9249.9769 13393.2017 99.4193 -245466.4995 12702.8048 77.8399 0.0000 14908.2364 -193578.3489 85.6778 -208486.5853 -193474.7178 85.6778 66.9098 102.9570 770939.3888 66.9098 102.9570 PRESSURE: 18040 -159.663 -35.5929 -102.863 -48.5284 -57.5478 110.15 -93.5898 120.318 -194.042 GPRESSURE: 18040 -69.5289 -1.05685 -109.762 -15.7294 -47.9656 141.823 -43.3405 150.245 -192.485 PRESSAVG: 18040 -23.4987 -17.7797 -73.1896 -29.8646 30.9873 94.595 -67.1139 86.2893 21.3579 GPRESSAVG: 18040 -23.1327 -21.5283 -75.839 -23.9781 29.1506 95.6306 -66.9912 86.9782 22.8589 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18040 CPU: 105.841, 0.00575856/step Wall: 105.841, 0.00575856/step, 0.000895776 hours remaining, 240.718750 MB of memory in use. ENERGY: 18040 1490.6146 9260.1452 13393.6247 101.9568 -245634.2727 12753.2626 75.0722 0.0000 15027.4818 -193532.1149 86.3631 -208559.5967 -193429.7475 86.0785 -137.0842 -103.3264 770749.5507 9.6155 9.6256 PRESSURE: 18080 -45.7543 95.0447 26.8871 86.9934 39.0355 4.15519 24.2824 17.1939 -230.243 GPRESSURE: 18080 -10.2821 55.3105 35.8002 77.0262 68.6992 24.6032 19.7236 -35.9034 -195.173 PRESSAVG: 18080 -35.2499 -58.4758 -85.4686 -68.7963 20.0359 36.6507 -81.2148 46.6583 -4.43417 GPRESSAVG: 18080 -33.5396 -59.298 -81.782 -72.5092 20.5706 34.5303 -85.7593 42.0388 -5.85413 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18080 CPU: 106.072, 0.00577905/step Wall: 106.072, 0.00577905/step, 0.000834752 hours remaining, 240.800781 MB of memory in use. ENERGY: 18080 1492.4883 9263.0602 13413.9566 103.7160 -245481.2451 12680.7860 73.6127 0.0000 14969.4518 -193484.1736 86.0296 -208453.6254 -193381.1811 86.3697 -78.9871 -45.5854 771365.5150 -6.5494 -6.2744 PRESSURE: 18120 43.9253 -23.1368 -82.3673 -26.8058 -124.645 75.2807 -90.8534 117.759 46.6884 GPRESSURE: 18120 83.1034 -90.5134 -107.936 -5.22997 -36.4164 35.2284 -62.3392 69.5988 25.8751 PRESSAVG: 18120 37.5871 6.27272 -113.815 -0.164325 1.29261 -14.7548 -125.49 10.5802 -6.31158 GPRESSAVG: 18120 31.4421 6.849 -119.685 4.10307 4.83124 -14.5736 -116.462 17.0142 -4.22653 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18120 CPU: 106.301, 0.00572782/step Wall: 106.301, 0.00572782/step, 0.000763709 hours remaining, 240.804688 MB of memory in use. ENERGY: 18120 1441.9565 9245.1489 13399.5787 91.3434 -245435.2844 12684.8934 80.6314 0.0000 15036.9131 -193454.8190 86.4173 -208491.7322 -193349.5927 86.4564 -11.3437 24.1874 771081.9643 10.8560 10.6823 PRESSURE: 18160 -263.839 -44.9209 -130.585 -46.2378 -89.6346 -91.1067 -105.673 -48.9164 -430.816 GPRESSURE: 18160 -199.165 -20.0917 -81.3586 -28.9403 -108.808 -47.0695 -153.629 -16.6045 -373.929 PRESSAVG: 18160 -55.4964 -16.7603 -78.2714 -19.9166 63.2841 -26.1922 -70.9645 14.8868 5.14619 GPRESSAVG: 18160 -51.5155 -13.0174 -73.013 -21.5853 61.6798 -26.6302 -80.0088 15.2083 3.11237 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18160 CPU: 106.531, 0.00574389/step Wall: 106.531, 0.00574389/step, 0.000702031 hours remaining, 240.808594 MB of memory in use. ENERGY: 18160 1444.3764 9296.7213 13400.2392 106.1414 -245250.1039 12481.1463 82.4269 0.0000 14995.6148 -193443.4376 86.1800 -208439.0524 -193339.3475 86.3324 -261.4301 -227.3007 771114.2087 4.3113 4.4255 PRESSURE: 18200 59.9081 101.378 -30.0331 120.491 -198.99 59.4417 5.06755 59.0939 91.3938 GPRESSURE: 18200 89.3868 16.3835 -28.8361 38.1684 -147.873 42.7071 1.16614 54.4594 114.704 PRESSAVG: 18200 22.4148 -57.5797 -85.8349 -45.888 -14.1288 -7.82553 -53.3991 8.15015 5.99765 GPRESSAVG: 18200 23.2859 -58.5612 -90.0409 -41.9689 -15.8475 -6.34931 -48.5314 3.52836 6.30298 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18200 CPU: 106.762, 0.00577544/step Wall: 106.762, 0.00577544/step, 0.000641716 hours remaining, 240.808594 MB of memory in use. ENERGY: 18200 1503.1234 9227.2514 13392.8714 93.3830 -245450.1108 12623.4604 82.1092 0.0000 15087.0892 -193440.8227 86.7057 -208527.9119 -193334.0953 86.5102 -15.8959 18.7394 770685.2638 4.7612 4.5805 PRESSURE: 18240 -79.8073 -112.272 -200.842 -112.591 -158.9 -29.9999 -148.118 -68.4554 -239.809 GPRESSURE: 18240 -14.6708 -72.4275 -202.644 -128.325 -108.266 -47.165 -121.558 -108.477 -249.131 PRESSAVG: 18240 21.5656 -88.9048 -111.155 -79.8248 -33.032 6.43912 -67.8264 -10.4063 -9.11704 GPRESSAVG: 18240 21.2718 -86.0426 -107.679 -83.9198 -27.8098 7.75162 -62.4452 -8.01907 -13.7412 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18240 CPU: 106.992, 0.00574504/step Wall: 106.992, 0.00574504/step, 0.000574504 hours remaining, 240.808594 MB of memory in use. ENERGY: 18240 1513.6302 9213.2616 13420.8120 100.6221 -245377.0958 12552.8735 78.0401 0.0000 15057.3376 -193440.5186 86.5347 -208497.8562 -193333.8090 86.4957 -159.5054 -124.0225 771438.1050 -6.8612 -6.7597 PRESSURE: 18280 57.278 -66.2725 -62.907 -103.669 16.5551 -91.383 -23.4176 -142.081 78.8141 GPRESSURE: 18280 68.4233 -100.271 -64.6686 -53.6846 80.5069 -90.6596 -16.3919 -73.0941 101.412 PRESSAVG: 18280 -14.4956 -47.3544 -118.322 -65.7047 -21.4864 21.0603 -66.8079 -25.4632 -7.96738 GPRESSAVG: 18280 -17.3262 -48.4574 -120.166 -65.0123 -23.196 17.9984 -73.5346 -25.1019 -3.4606 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18280 CPU: 107.226, 0.00584893/step Wall: 107.226, 0.00584893/step, 0.000519905 hours remaining, 240.808594 MB of memory in use. ENERGY: 18280 1500.0440 9267.6507 13402.1645 96.3793 -245574.9305 12773.8729 81.3750 0.0000 15027.3804 -193426.0637 86.3626 -208453.4441 -193321.4995 86.4803 50.8824 83.4476 771320.3289 -14.6498 -14.6609 PRESSURE: 18320 -130.898 31.1745 -119.031 -6.69526 189.225 135.947 -99.2921 78.0163 198.636 GPRESSURE: 18320 -63.0687 6.80163 -143.163 13.105 205.443 136.254 -144.749 70.7751 222.607 PRESSAVG: 18320 -28.3057 -4.93056 -115.507 -45.0863 37.0267 10.3404 -88.5576 -44.2631 24.7946 GPRESSAVG: 18320 -26.5088 -8.51443 -113.864 -45.6842 39.1503 13.124 -87.7788 -50.7112 20.8577 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18320 CPU: 107.458, 0.00581317/step Wall: 107.458, 0.00581317/step, 0.000452135 hours remaining, 240.765625 MB of memory in use. ENERGY: 18320 1453.9598 9210.4804 13386.6857 103.5927 -245407.6473 12648.8310 79.6854 0.0000 15101.7997 -193422.6127 86.7903 -208524.4124 -193316.2022 86.6954 85.6546 121.6605 771835.6939 11.1718 11.1664 PRESSURE: 18360 2.58196 -14.9649 -69.5505 -26.9074 141.119 -67.0745 -22.0154 -107.287 16.351 GPRESSURE: 18360 27.6199 -22.8326 -77.6287 -75.0658 195.708 -53.9836 -6.03761 -82.1872 36.4846 PRESSAVG: 18360 -86.3395 -44.3315 -41.4699 -70.2225 64.9608 44.4015 -8.81673 -3.63362 -3.53188 GPRESSAVG: 18360 -88.0327 -38.444 -44.3416 -72.934 62.9929 42.8601 -1.03519 4.56075 0.0217232 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18360 CPU: 107.689, 0.00575599/step Wall: 107.689, 0.00575599/step, 0.000383733 hours remaining, 240.777344 MB of memory in use. ENERGY: 18360 1467.1452 9244.8477 13392.0674 97.0746 -245462.4651 12714.9925 79.4747 0.0000 15035.6089 -193431.2542 86.4099 -208466.8631 -193324.1124 86.4402 53.3505 86.6042 771108.1397 -8.3035 -8.3394 PRESSURE: 18400 94.1698 19.0481 -218.951 32.1813 -152.019 114.658 -203.757 80.9897 -28.2481 GPRESSURE: 18400 107.059 81.7625 -210.386 60.0454 -104.179 85.2737 -235.039 134.907 15.6352 PRESSAVG: 18400 13.3666 -14.5052 -126.816 -14.9252 22.2562 60.0945 -95.3014 30.7151 0.322721 GPRESSAVG: 18400 9.75823 -21.7739 -126.379 -10.2063 24.5834 59.8164 -104.524 24.5102 1.75321 TIMING: 18400 CPU: 107.918, 0.00572498/step Wall: 107.918, 0.00572498/step, 0.000318054 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: 18400 1479.3817 9229.8864 13397.3282 98.5356 -245394.4928 12576.4836 81.4621 0.0000 15085.8523 -193445.5630 86.6986 -208531.4153 -193338.5148 86.3817 -28.6992 6.1718 771181.8156 11.9818 12.0316 PRESSURE: 18440 -263.743 -9.98493 -8.14666 28.587 -201.109 -79.9932 -15.223 -74.288 -367.459 GPRESSURE: 18440 -190.46 -34.8981 -15.3433 13.7565 -228.91 -45.9029 -78.6386 -32.3863 -312.117 PRESSAVG: 18440 -1.83054 -41.2428 -93.1681 -11.8136 8.64726 11.9044 -90.1837 -2.1796 11.0901 GPRESSAVG: 18440 5.18119 -37.4549 -90.5045 -10.7454 2.60707 15.9048 -88.8193 -2.43291 9.82868 TIMING: 18440 CPU: 108.15, 0.00580598/step Wall: 108.15, 0.00580598/step, 0.000258044 hours remaining, 240.820312 MB of memory in use. ENERGY: 18440 1505.0927 9275.0564 13378.7955 110.2185 -245424.6530 12637.6594 84.3483 0.0000 15011.9144 -193421.5678 86.2737 -208433.4822 -193314.0630 86.5239 -277.4371 -243.8289 771505.2026 5.9690 5.8723 PRESSURE: 18480 70.1076 -111.416 -202.288 -46.9023 -62.2285 3.74518 -241.875 -18.7836 52.9792 GPRESSURE: 18480 72.8319 -61.1953 -212.144 -83.3423 -1.64334 21.2846 -175.696 -31.848 93.1102 PRESSAVG: 18480 -49.7013 -39.4645 -50.4075 11.2442 0.319907 -6.67513 -74.1468 -15.1969 12.7211 GPRESSAVG: 18480 -55.927 -40.4724 -49.9396 7.26373 7.21099 -10.9182 -72.0786 -9.11987 11.5933 TIMING: 18480 CPU: 108.381, 0.00578854/step Wall: 108.381, 0.00578854/step, 0.000192951 hours remaining, 240.785156 MB of memory in use. ENERGY: 18480 1422.4720 9307.7199 13388.5930 106.0690 -245435.2821 12566.1447 90.6138 0.0000 15136.6371 -193417.0325 86.9905 -208553.6697 -193309.9994 86.5411 20.2861 54.7663 770869.0223 -12.2201 -12.3742 PRESSURE: 18520 -72.2842 -131.886 28.8928 -84.826 87.0308 49.5275 30.4331 18.684 376.005 GPRESSURE: 18520 25.4835 -113.022 -0.716817 7.80183 87.2247 83.9641 134.284 52.3781 377.915 PRESSAVG: 18520 20.9792 -91.8889 -50.8637 -36.7109 -13.4441 102.621 -71.1805 68.4684 -7.31524 GPRESSAVG: 18520 24.7625 -89.7952 -53.5461 -34.3355 -14.3885 106.486 -66.7769 60.6627 -8.4811 TIMING: 18520 CPU: 108.61, 0.00572244/step Wall: 108.61, 0.00572244/step, 0.000127165 hours remaining, 240.785156 MB of memory in use. ENERGY: 18520 1466.7624 9266.7967 13407.5109 101.2835 -245482.4192 12672.6427 82.1135 0.0000 15092.8357 -193392.4739 86.7387 -208485.3096 -193285.5074 86.6463 130.2506 163.5412 770519.4119 0.0733 0.6310 PRESSURE: 18560 -202.67 146.53 -29.9364 163.708 -178.498 55.0909 -25.2596 16.2967 28.1114 GPRESSURE: 18560 -206.778 98.0484 16.5204 126.22 -131.363 87.1731 -65.9508 -65.0564 75.6417 PRESSAVG: 18560 -18.4707 -60.1181 -18.4352 -23.6904 30.2624 22.695 -13.8122 -12.5522 -8.79642 GPRESSAVG: 18560 -18.9583 -67.4484 -15.9529 -21.8825 28.344 21.2498 -22.6992 -11.59 -7.31773 TIMING: 18560 CPU: 108.84, 0.00575009/step Wall: 108.84, 0.00575009/step, 6.38899e-05 hours remaining, 240.785156 MB of memory in use. ENERGY: 18560 1467.6531 9245.5550 13428.2495 101.2007 -245462.7508 12592.9535 83.0888 0.0000 15140.4749 -193403.5753 87.0125 -208544.0502 -193293.7517 86.7364 -117.6854 -87.4998 770636.0797 0.9984 0.6893 PRESSURE: 18600 -91.0766 48.3906 -183.143 13.5642 -32.2777 -22.1215 -180.922 -33.2981 259.613 GPRESSURE: 18600 -11.637 79.3359 -151.176 81.1769 -16.4406 18.5922 -177.413 23.84 264.133 PRESSAVG: 18600 -97.198 26.1985 -68.55 14.1401 93.6722 27.5157 -64.1129 5.008 21.3835 GPRESSAVG: 18600 -99.2649 35.4983 -68.6065 7.26022 94.8942 27.6504 -57.0865 17.006 22.5025 TIMING: 18600 CPU: 109.07, 0.00575493/step Wall: 109.07, 0.00575493/step, 0 hours remaining, 240.785156 MB of memory in use. ENERGY: 18600 1445.8080 9339.0373 13372.8174 98.7503 -245410.8639 12597.8134 80.5717 0.0000 15101.1853 -193374.8806 86.7867 -208476.0658 -193265.1207 86.8965 45.4196 78.6853 770841.5248 5.9526 6.0439 TCL: Setting parameter langevintemp to 90 TCL: Setting parameter langevinpistontemp to 90 TCL: Running for 600 steps PRESSURE: 18600 -89.9725 47.6788 -182.655 12.8521 -33.6728 -22.6509 -180.434 -33.8276 260.57 GPRESSURE: 18600 -11.4668 79.3297 -151.124 81.1705 -16.2166 18.4368 -177.361 23.6846 264.21 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 18600 1445.8080 9339.0373 13372.8174 98.7503 -245410.8636 12597.8135 80.5717 0.0000 15100.7922 -193375.2733 86.7845 -208476.0655 -193268.2944 86.7845 45.6415 78.8421 770841.5248 45.6415 78.8421 PRESSURE: 18640 -32.9716 23.5411 69.3404 3.95782 -89.2898 -148.151 17.9322 -113.741 -72.5678 GPRESSURE: 18640 -16.611 -38.5814 67.9815 -48.4104 -68.3408 -112.243 43.4098 -111.92 -7.17801 PRESSAVG: 18640 1.72 14.8384 -24.5774 -16.4516 19.9832 23.824 -46.3121 34.93 13.2961 GPRESSAVG: 18640 4.09851 12.0522 -33.2673 -18.5973 17.5285 20.3293 -55.1355 30.8929 13.5775 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18640 CPU: 109.312, 0.00573443/step Wall: 109.312, 0.00573443/step, 0.000892023 hours remaining, 240.832031 MB of memory in use. ENERGY: 18640 1447.7889 9312.4910 13418.3245 97.9629 -245342.5356 12526.8842 78.6992 0.0000 15092.2099 -193368.1751 86.7351 -208460.3850 -193262.0033 86.6292 -64.9430 -30.7099 770950.9019 11.6664 11.7348 PRESSURE: 18680 -56.3911 15.8812 21.208 19.0829 52.4442 73.8121 -63.4118 114.331 -184.439 GPRESSURE: 18680 -13.1122 27.1904 68.2197 61.048 87.4132 47.4842 -108.666 102.288 -160.225 PRESSAVG: 18680 6.18985 -58.9039 6.64275 -68.1489 14.6214 31.279 -69.5093 74.6636 -6.39728 GPRESSAVG: 18680 6.8727 -62.8495 15.3266 -60.7228 15.6544 31.4806 -63.1076 69.7852 -8.21923 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18680 CPU: 109.544, 0.00578292/step Wall: 109.544, 0.00578292/step, 0.000835311 hours remaining, 240.832031 MB of memory in use. ENERGY: 18680 1498.4552 9286.0802 13422.3165 108.9383 -245485.6722 12598.0288 82.4356 0.0000 15130.7531 -193358.6645 86.9566 -208489.4176 -193249.6874 86.7800 -62.7952 -28.6413 770807.8955 4.8046 4.7693 PRESSURE: 18720 67.7265 20.2766 -45.3913 40.0134 68.0542 -23.3608 -132.158 -3.0591 -203.256 GPRESSURE: 18720 38.2201 48.0716 -35.0988 -3.67619 98.5983 -26.1671 -172.946 66.0213 -109.671 PRESSAVG: 18720 -34.3089 -16.6077 28.8215 -4.12151 54.619 13.07 -53.5589 40.8455 -1.20033 GPRESSAVG: 18720 -37.056 -17.4019 24.7607 -4.3965 53.8105 14.7399 -48.8973 44.4652 2.15443 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18720 CPU: 109.774, 0.00577245/step Wall: 109.774, 0.00577245/step, 0.000769661 hours remaining, 240.832031 MB of memory in use. ENERGY: 18720 1482.2748 9361.9085 13422.1359 107.5320 -245549.1732 12696.9126 81.2758 0.0000 15064.3968 -193332.7368 86.5753 -208397.1336 -193228.0200 86.8220 -22.4919 9.0491 770877.8561 6.3699 6.3030 PRESSURE: 18760 17.1799 -115.316 -85.4003 -90.0976 -70.1167 31.4496 -148.497 1.68534 170.727 GPRESSURE: 18760 17.7262 -96.2877 -9.90714 -70.3647 9.12811 7.59038 -135.488 -27.2985 197.354 PRESSAVG: 18760 10.8481 -43.3941 5.47529 -20.0869 -22.4374 36.4172 -74.7839 29.5867 18.2111 GPRESSAVG: 18760 9.37657 -32.7843 4.51394 -26.1579 -22.006 35.6203 -80.0758 26.8547 18.6477 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18760 CPU: 110.005, 0.00576885/step Wall: 110.005, 0.00576884/step, 0.000705081 hours remaining, 240.832031 MB of memory in use. ENERGY: 18760 1481.4312 9278.7022 13390.7193 102.7076 -245550.2490 12760.6479 77.5456 0.0000 15154.1741 -193304.3212 87.0912 -208458.4953 -193200.7180 86.9707 39.2633 74.7360 770489.0698 2.2073 2.0061 PRESSURE: 18800 -261.958 58.254 141.481 81.5691 -101.374 -83.9901 109.037 -121.831 18.1913 GPRESSURE: 18800 -198.163 27.0711 105.102 91.5533 -98.4096 -83.8398 74.1813 -85.8189 62.8309 PRESSAVG: 18800 -32.449 -15.3701 0.825838 7.51164 19.7797 24.0056 -47.1718 -14.6149 4.32577 GPRESSAVG: 18800 -28.2065 -23.2257 10.0701 8.02603 18.7025 25.9065 -51.5975 -13.9262 0.889598 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18800 CPU: 110.237, 0.00579866/step Wall: 110.237, 0.00579866/step, 0.000644296 hours remaining, 240.832031 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: 18800 1438.9528 9244.4132 13403.2970 107.6284 -245285.5421 12509.0348 83.7747 0.0000 15222.6930 -193275.7482 87.4850 -208498.4412 -193164.8241 87.0495 -115.0468 -77.9139 770629.2008 -2.7812 -2.8715 PRESSURE: 18840 -70.3677 30.5607 -203.568 57.0581 68.0054 -1.55238 -182.809 -11.3214 283.452 GPRESSURE: 18840 -19.5186 17.6549 -211.997 67.5604 122.431 2.21647 -167.346 -7.33714 271.712 PRESSAVG: 18840 17.4214 -32.5209 -20.1638 -8.13852 2.76191 72.0154 -24.64 53.566 3.94085 GPRESSAVG: 18840 17.1662 -33.341 -22.5004 -3.25531 5.27391 71.1232 -24.3313 53.2128 1.66994 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18840 CPU: 110.468, 0.00576514/step Wall: 110.468, 0.00576513/step, 0.000576513 hours remaining, 240.832031 MB of memory in use. ENERGY: 18840 1456.3655 9286.7610 13421.7616 105.8573 -245406.5356 12653.0478 83.0117 0.0000 15151.3103 -193248.4206 87.0748 -208399.7308 -193141.4350 87.1755 93.6965 124.8748 770115.4824 8.0414 8.0367 PRESSURE: 18880 -393.435 -14.6913 -136.044 22.5293 -144.158 33.137 -85.5539 55.3478 -173.307 GPRESSURE: 18880 -367.039 24.8897 -94.7953 6.37911 -122.085 75.4414 -98.9963 -8.08714 -112.415 PRESSAVG: 18880 -60.5291 -16.0689 -67.1106 21.523 38.8944 30.5663 -30.7814 36.2473 3.48453 GPRESSAVG: 18880 -60.8183 -14.7255 -69.5936 18.6719 35.5861 34.0996 -28.3885 33.6034 7.08182 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18880 CPU: 110.699, 0.00577066/step Wall: 110.699, 0.00577066/step, 0.000512948 hours remaining, 240.832031 MB of memory in use. ENERGY: 18880 1546.4481 9305.3917 13386.6024 99.1718 -245327.9428 12480.9251 82.9387 0.0000 15202.8085 -193223.6565 87.3707 -208426.4650 -193115.8534 87.1986 -236.9667 -200.5133 770256.9498 -6.0501 -6.0501 PRESSURE: 18920 -47.901 -75.221 -47.5835 -45.373 -37.9532 185.518 3.76218 207.879 -90.5034 GPRESSURE: 18920 -51.2997 -81.1672 -98.1227 -51.5777 26.149 151.268 -27.3564 170.758 -67.6704 PRESSAVG: 18920 8.57969 -7.97095 -49.8204 20.0743 18.9482 25.6399 9.90964 48.3043 3.89361 GPRESSAVG: 18920 5.45398 -9.32392 -53.9574 21.9894 23.9765 20.3769 10.387 53.3493 2.2465 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18920 CPU: 110.926, 0.00568592/step Wall: 110.926, 0.00568593/step, 0.000442239 hours remaining, 240.832031 MB of memory in use. ENERGY: 18920 1469.6591 9397.0148 13433.8591 105.2500 -245478.0865 12584.7071 84.7388 0.0000 15204.7105 -193198.1471 87.3817 -208402.8576 -193093.9122 87.4077 -58.7859 -30.9404 769575.0440 10.4738 10.5590 PRESSURE: 18960 41.1229 69.9165 -182.576 70.0353 -6.66514 87.6507 -124.679 74.6193 131.105 GPRESSURE: 18960 90.1775 5.57916 -124.005 90.61 -1.30503 92.1001 -70.6276 130.479 174.054 PRESSAVG: 18960 -30.9894 -20.3133 -113.293 1.3982 17.7213 83.6601 -55.0363 97.1869 -1.56599 GPRESSAVG: 18960 -29.9013 -17.4231 -112.559 -3.28178 15.2055 87.3004 -50.6114 94.1103 -0.628756 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18960 CPU: 111.155, 0.00572459/step Wall: 111.155, 0.00572458/step, 0.000381639 hours remaining, 240.832031 MB of memory in use. ENERGY: 18960 1511.0457 9343.6683 13441.4391 99.8516 -245609.6374 12762.9834 81.3900 0.0000 15200.1501 -193169.1092 87.3555 -208369.2593 -193062.0126 87.4471 55.1875 87.6422 770181.7713 -4.9447 -5.1082 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 19000 WRITING COORDINATES TO RESTART FILE AT STEP 19000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 19000 -117.457 -6.04529 -49.6417 -13.6881 83.4385 -36.0986 -27.293 -69.4302 -185.219 GPRESSURE: 19000 -94.6679 49.9799 -12.8764 35.8142 119.797 -8.97374 -87.0572 -75.5023 -141.753 PRESSAVG: 19000 -70.1256 -6.37103 -49.9836 -14.8434 53.8681 61.0564 -8.91291 34.499 8.43888 GPRESSAVG: 19000 -68.0898 -7.12261 -48.9946 -12.2475 52.7062 61.6486 -13.6971 32.3689 8.53744 TIMING: 19000 CPU: 111.535, 0.00950319/step Wall: 111.535, 0.00950319/step, 0.000527955 hours remaining, 240.832031 MB of memory in use. ENERGY: 19000 1493.2406 9350.0569 13435.6273 107.3491 -245469.6644 12641.2539 77.9880 0.0000 15203.7658 -193160.3828 87.3763 -208364.1486 -193052.1698 87.4878 -73.0793 -38.8746 770207.3856 -2.6062 -2.2821 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19000 PRESSURE: 19040 36.5093 10.9091 -146.582 -0.834344 135.662 55.3884 -148.374 12.5902 -176.514 GPRESSURE: 19040 64.1617 -39.6685 -142.654 4.56952 154.149 25.9921 -117.017 -25.3849 -123.684 PRESSAVG: 19040 -47.9999 6.73125 -57.0289 -4.63538 64.4737 48.0963 -44.278 9.59993 -16.5712 GPRESSAVG: 19040 -50.9126 5.14359 -55.5899 -0.56019 66.0183 45.2345 -46.3441 16.8704 -15.7687 TIMING: 19040 CPU: 111.786, 0.00627541/step Wall: 111.786, 0.00627541/step, 0.000278907 hours remaining, 240.832031 MB of memory in use. ENERGY: 19040 1503.6457 9371.7832 13453.2363 102.6431 -245465.1632 12661.3237 77.1538 0.0000 15156.5007 -193138.8768 87.1046 -208295.3774 -193033.4300 87.5303 -1.4476 31.5424 770097.7528 -0.0325 -0.2210 PRESSURE: 19080 -27.2443 -21.2065 48.9343 -20.2435 -86.6803 -0.86572 23.3084 -72.888 43.5327 GPRESSURE: 19080 34.9865 30.0465 29.2659 -74.678 -62.8865 -14.9182 55.5807 -62.6284 53.8342 PRESSAVG: 19080 -57.8862 -22.984 -36.5522 -26.6275 47.1356 12.3836 -50.8892 -54.048 6.46827 GPRESSAVG: 19080 -55.5969 -15.8996 -41.2068 -37.6637 47.3506 12.5722 -45.8505 -61.3819 4.1484 TIMING: 19080 CPU: 112.018, 0.00580248/step Wall: 112.018, 0.00580248/step, 0.000193416 hours remaining, 240.832031 MB of memory in use. ENERGY: 19080 1492.6165 9404.5455 13433.9433 105.5230 -245363.7299 12550.4847 82.0807 0.0000 15169.4652 -193125.0710 87.1791 -208294.5362 -193021.7212 87.5575 -23.4640 8.6447 770117.9094 -1.4274 -1.3660 PRESSURE: 19120 68.7782 -9.87143 18.1319 15.1016 24.3884 102.197 -26.7526 37.3241 38.457 GPRESSURE: 19120 55.8256 -65.6258 59.9827 45.3065 61.5189 135.973 23.9607 37.0972 108.194 PRESSAVG: 19120 -65.6032 3.65531 19.5031 14.1911 64.2168 102.818 -14.2822 31.9702 -9.27708 GPRESSAVG: 19120 -67.3572 -5.0877 19.8597 21.4292 63.3731 101.775 -15.0683 39.9612 -6.50531 TIMING: 19120 CPU: 112.248, 0.00573248/step Wall: 112.248, 0.00573249/step, 0.000127389 hours remaining, 240.789062 MB of memory in use. ENERGY: 19120 1489.2779 9343.4190 13396.9171 103.9248 -245356.7609 12594.8697 82.1375 0.0000 15250.5048 -193095.7101 87.6449 -208346.2149 -192988.0338 87.6841 43.8745 75.1794 769959.3609 -3.5545 -3.4965 PRESSURE: 19160 3.44981 -119.772 -51.5528 -84.1065 24.4279 -43.5824 -103.372 -81.7761 -6.53846 GPRESSURE: 19160 49.0439 -145.07 -48.816 -5.68853 61.8039 1.99379 -112.73 -29.5072 12.3956 PRESSAVG: 19160 24.5904 -35.859 0.827255 -1.68117 -7.67799 101.763 -50.3381 45.8579 -20.7498 GPRESSAVG: 19160 26.0484 -33.1858 0.676659 -1.58929 -9.54719 103.577 -47.6511 44.8034 -20.1593 TIMING: 19160 CPU: 112.479, 0.00578472/step Wall: 112.479, 0.00578472/step, 6.42747e-05 hours remaining, 240.832031 MB of memory in use. ENERGY: 19160 1487.2819 9295.0866 13429.8753 107.1994 -245230.4695 12487.5798 88.5500 0.0000 15228.7543 -193106.1423 87.5199 -208334.8966 -192998.4347 87.7217 7.1131 41.0811 770235.0661 -1.2791 -1.2194 PRESSURE: 19200 -58.2136 -87.8429 -64.5199 -77.9745 -56.7661 -36.7568 -128.969 -54.7373 21.7014 GPRESSURE: 19200 -38.1803 -27.5281 -42.7556 -105.5 -40.6945 -42.9911 -157.208 -121.874 81.2765 PRESSAVG: 19200 -55.9751 -46.1914 17.3662 -17.8963 33.931 34.8215 -45.0338 7.8856 -9.05113 GPRESSAVG: 19200 -56.5367 -47.7055 21.5056 -14.0138 37.2133 32.7316 -52.1409 4.43718 -11.6572 TIMING: 19200 CPU: 112.709, 0.0057436/step Wall: 112.709, 0.0057436/step, 0 hours remaining, 240.832031 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: 19200 1470.1780 9369.0969 13421.4838 100.7052 -245245.6952 12404.4336 89.7730 0.0000 15300.6992 -193089.3255 87.9333 -208390.0247 -192979.2023 87.6709 -31.0928 0.8005 770470.4264 -10.3651 -10.3269 TCL: Setting parameter langevintemp to 91 TCL: Setting parameter langevinpistontemp to 91 TCL: Running for 600 steps PRESSURE: 19200 -58.327 -88.5623 -65.3789 -78.6939 -55.5856 -37.8448 -129.829 -55.8252 23.7175 GPRESSURE: 19200 -38.2339 -27.4282 -42.7353 -105.4 -40.422 -43.0206 -157.188 -121.903 81.2736 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 19200 1470.1780 9369.0969 13421.4838 100.7052 -245245.6953 12404.4336 89.7730 0.0000 15300.3044 -193089.7204 87.9311 -208390.0247 -192980.9508 87.9311 -30.0651 0.8725 770470.4264 -30.0651 0.8725 PRESSURE: 19240 -76.6494 35.7671 -71.3546 22.3652 -85.0825 103.125 -91.0655 98.1228 -171.935 GPRESSURE: 19240 -68.8409 21.33 -75.6801 -48.9803 -11.573 122.224 -79.5242 109.533 -150.714 PRESSAVG: 19240 0.970728 -1.38456 31.5962 -3.73002 -42.1915 9.4711 -11.9607 3.17502 6.41726 GPRESSAVG: 19240 1.44018 -1.62753 31.8223 -12.2732 -43.4133 6.99561 -8.54016 4.29977 7.90368 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 19240 CPU: 112.95, 0.00571812/step Wall: 112.95, 0.00571812/step, 0.000889485 hours remaining, 240.832031 MB of memory in use. ENERGY: 19240 1490.8667 9350.7093 13461.9263 100.2969 -245439.2500 12620.7973 80.4795 0.0000 15260.9082 -193073.2657 87.7046 -208334.1739 -192965.9599 87.6123 -111.2223 -77.0427 770222.2001 -11.6012 -11.3565 PRESSURE: 19280 -37.2703 -27.2447 -21.0045 -49.7717 -180.301 93.6152 0.310792 49.9094 20.9335 GPRESSURE: 19280 18.1879 -104.215 -17.3552 4.34018 -149.357 143.147 -15.0796 74.8279 30.5065 PRESSAVG: 19280 -54.1819 -27.3771 -27.1578 -48.5962 43.1614 104.819 -18.2038 80.0712 5.48923 GPRESSAVG: 19280 -54.9134 -27.684 -28.5616 -43.5485 47.3315 110.159 -15.823 74.2643 1.95849 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 19280 CPU: 113.179, 0.00572407/step Wall: 113.179, 0.00572406/step, 0.000826809 hours remaining, 240.832031 MB of memory in use. ENERGY: 19280 1518.7087 9408.1345 13444.1204 93.7114 -245450.2612 12580.2023 80.8840 0.0000 15262.4362 -193062.0636 87.7134 -208324.4999 -192957.4217 87.7762 -65.5460 -33.5543 769894.3666 -1.8437 -1.8745 PRESSURE: 19320 -200.479 46.5122 -50.3479 20.2612 -42.5217 25.4244 -26.5713 -28.9924 -131.092 GPRESSURE: 19320 -180.68 56.4801 -76.6624 25.358 1.78112 58.1643 -79.7677 -58.4643 -85.9143 PRESSAVG: 19320 -9.17843 45.2289 -36.4541 16.435 36.7468 129.007 -16.363 73.192 -4.95315 GPRESSAVG: 19320 -9.74717 42.6602 -39.1592 17.5875 34.7714 130.226 -19.4414 76.4915 -1.27 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 19320 CPU: 113.406, 0.00566574/step Wall: 113.406, 0.00566573/step, 0.000755431 hours remaining, 240.792969 MB of memory in use. ENERGY: 19320 1526.2120 9430.2159 13425.8331 97.8163 -245470.7194 12588.7031 81.2553 0.0000 15294.4060 -193026.2777 87.8972 -208320.6837 -192917.6722 87.8579 -124.6976 -88.2711 769912.1117 7.5384 7.9181 PRESSURE: 19360 133.509 -87.0154 -107.624 -107.417 98.4723 165.38 -92.2603 114.491 225.839 GPRESSURE: 19360 135.336 -100.764 -37.9749 -119.857 179.505 112.832 -52.6806 93.7999 229.083 PRESSAVG: 19360 -49.6085 -2.74292 -76.5735 -26.5348 3.55694 104.783 -54.6542 57.2496 -14.6101 GPRESSAVG: 19360 -50.3739 3.11592 -72.9292 -29.982 4.79198 100.158 -53.9544 56.5096 -15.6469 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 19360 CPU: 113.634, 0.00571371/step Wall: 113.634, 0.00571371/step, 0.000698343 hours remaining, 240.753906 MB of memory in use. ENERGY: 19360 1492.4309 9331.5716 13477.9440 108.8002 -245540.2722 12753.9552 82.7162 0.0000 15333.6835 -192959.1704 88.1229 -208292.8539 -192852.1074 87.9962 152.6068 181.3081 769632.0496 -20.2206 -20.4096 PRESSURE: 19400 88.0381 60.042 -100.187 55.6306 61.3087 48.1182 -110.964 -7.59106 250.752 GPRESSURE: 19400 133.761 70.3667 -75.5637 40.9233 59.2146 64.4564 -64.0831 96.0178 307.17 PRESSAVG: 19400 -2.08975 -4.10838 -15.2908 -16.2038 33.2681 106.211 -10.2881 48.7152 -4.16732 GPRESSAVG: 19400 2.09375 -4.12431 -16.7755 -14.1692 30.373 107.14 -8.85061 55.3484 -5.92463 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 19400 CPU: 113.861, 0.0056738/step Wall: 113.861, 0.0056738/step, 0.000630422 hours remaining, 240.792969 MB of memory in use. ENERGY: 19400 1500.1255 9392.3218 13453.9647 95.7653 -245669.5586 12869.3101 85.9602 0.0000 15344.2680 -192927.8431 88.1837 -208272.1110 -192820.2975 88.2282 133.3662 166.7152 769583.4432 9.0037 8.8474 PRESSURE: 19440 21.6487 23.1518 2.16575 30.3007 -204.162 99.1131 -18.764 100.497 -188.063 GPRESSURE: 19440 51.4331 11.6417 20.7972 54.2686 -148.308 98.1534 -15.3919 88.0737 -172.146 PRESSAVG: 19440 -0.88566 -3.59692 -0.105875 -5.3561 -15.9383 13.6137 -15.7462 -13.4633 -1.20994 GPRESSAVG: 19440 -3.30498 -1.21643 -1.91188 -5.72899 -14.0857 16.381 -15.4707 -18.6154 -0.277383 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 19440 CPU: 114.089, 0.00568765/step Wall: 114.089, 0.00568765/step, 0.000568765 hours remaining, 240.792969 MB of memory in use. ENERGY: 19440 1524.6738 9298.1479 13449.7363 102.6862 -245347.3254 12579.7586 86.0907 0.0000 15400.1848 -192906.0471 88.5051 -208306.2319 -192794.5847 88.3136 -123.5256 -89.6736 770062.2767 -6.0113 -5.8893 PRESSURE: 19480 17.5391 -75.8942 50.6059 -53.4033 -265.326 -102.801 24.2874 -67.1375 -258.137 GPRESSURE: 19480 66.5334 -12.1165 75.6183 -107.618 -240.298 -96.6273 -31.4587 -13.9612 -225.744 PRESSAVG: 19480 -6.83263 -9.21342 19.6744 5.9268 7.24514 -14.0022 -5.60631 6.67413 -21.457 GPRESSAVG: 19480 -6.10688 -9.34634 21.7149 2.48642 4.25352 -14.7276 -8.24396 8.17617 -19.2152 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 19480 CPU: 114.318, 0.00573664/step Wall: 114.318, 0.00573664/step, 0.000509924 hours remaining, 240.832031 MB of memory in use. ENERGY: 19480 1529.0930 9415.2443 13418.2860 110.1202 -245372.2450 12554.6699 82.5642 0.0000 15370.4124 -192891.8550 88.3340 -208262.2674 -192781.5421 88.2426 -168.6415 -133.1695 770279.4726 -7.0148 -7.0228 PRESSURE: 19520 52.8556 -19.8401 109.055 8.42007 138.309 20.4181 111.111 67.1283 24.9394 GPRESSURE: 19520 54.0073 -14.7221 89.6189 -53.377 226.733 10.3968 134.806 26.2736 30.9908 PRESSAVG: 19520 -19.8147 -64.2234 15.0029 -37.3025 32.3151 6.07894 5.25021 46.1671 12.5782 GPRESSAVG: 19520 -22.0171 -68.2707 14.1542 -37.961 36.1074 4.97726 4.50122 40.1279 10.5341 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 19520 CPU: 114.547, 0.00571648/step Wall: 114.547, 0.00571648/step, 0.000444615 hours remaining, 240.832031 MB of memory in use. ENERGY: 19520 1505.1884 9361.8110 13456.9870 113.0872 -245441.1584 12654.8140 77.7648 0.0000 15428.1118 -192843.3942 88.6656 -208271.5060 -192730.8932 88.4853 72.0346 103.9105 770096.5326 8.3595 8.2082 PRESSURE: 19560 -144.003 -64.4286 -128.468 -30.6258 163.922 -20.0008 -123.359 -2.91551 147.195 GPRESSURE: 19560 -68.5353 -31.2714 -95.3522 -44.5496 168.048 9.61814 -108.613 49.2681 169.295 PRESSAVG: 19560 -44.834 -48.4111 29.0977 -19.985 56.8773 23.3304 35.2821 61.6885 -22.292 GPRESSAVG: 19560 -42.3205 -45.0252 29.2252 -18.3978 53.8052 23.1609 34.7065 68.737 -21.0887 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 19560 CPU: 114.776, 0.0057367/step Wall: 114.776, 0.0057367/step, 0.000382446 hours remaining, 240.832031 MB of memory in use. ENERGY: 19560 1529.3979 9387.3009 13452.2775 100.3916 -245499.9586 12662.5374 84.9340 0.0000 15454.5636 -192828.5557 88.8176 -208283.1193 -192718.6674 88.5166 55.7046 89.6025 769704.8309 -3.4162 -3.2013 PRESSURE: 19600 -44.8851 -61.8783 -58.2311 -38.0734 -7.45886 155.644 -70.9847 135.466 -10.14 GPRESSURE: 19600 -16.1233 -130.8 -30.6796 -75.8093 29.1141 154.336 -108.923 122.884 15.0451 PRESSAVG: 19600 -73.6865 -67.841 -26.1678 -33.6587 84.3643 -3.10608 -34.9082 -4.76568 -12.1245 GPRESSAVG: 19600 -74.5328 -72.373 -22.9846 -32.8247 82.8555 -3.95023 -35.2729 -10.0864 -10.0686 TIMING: 19600 CPU: 115.008, 0.00579469/step Wall: 115.008, 0.0057947/step, 0.000321928 hours remaining, 240.832031 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: 19600 1542.2292 9385.8231 13414.1633 110.9720 -245458.1634 12692.3984 87.4443 0.0000 15399.1926 -192825.9405 88.4994 -208225.1331 -192715.7804 88.6099 -20.8280 9.3453 769524.1479 -0.4822 -0.5820 PRESSURE: 19640 1.67247 -0.26805 23.3379 5.3768 -7.30167 -21.5464 44.7691 -88.9019 298.676 GPRESSURE: 19640 80.6423 5.81946 -15.5736 38.381 -28.8263 -9.08714 -4.81115 -31.739 341.471 PRESSAVG: 19640 -9.81593 -34.8719 -12.4544 -19.7733 40.7302 83.6023 -9.57643 37.5144 7.53055 GPRESSAVG: 19640 -6.23858 -31.7542 -15.6862 -21.8707 39.1487 87.405 -4.93569 43.1658 5.3538 TIMING: 19640 CPU: 115.239, 0.00578116/step Wall: 115.239, 0.00578116/step, 0.00025694 hours remaining, 240.832031 MB of memory in use. ENERGY: 19640 1506.7516 9449.1404 13407.1532 101.7834 -245306.6040 12587.7936 86.0695 0.0000 15354.7783 -192813.1338 88.2441 -208167.9121 -192707.3264 88.4819 97.6822 131.0955 770279.9182 12.8149 12.7546 PRESSURE: 19680 -192.033 -7.32118 -72.6085 -6.46684 -138.35 82.1531 -69.0742 10.7936 -6.40965 GPRESSURE: 19680 -217.703 46.5057 -48.095 -45.2539 -67.4405 33.0549 -50.4753 -15.1381 40.6917 PRESSAVG: 19680 -14.8774 -6.93903 -33.7867 -4.58706 30.7755 79.8492 -23.5051 18.057 -8.89941 GPRESSAVG: 19680 -22.8127 -3.31251 -34.703 -2.66052 36.7182 76.3504 -29.4755 10.7455 -6.50268 TIMING: 19680 CPU: 115.47, 0.00577561/step Wall: 115.47, 0.00577561/step, 0.00019252 hours remaining, 240.843750 MB of memory in use. ENERGY: 19680 1508.8871 9337.4913 13432.5703 100.1746 -245113.0794 12414.5286 82.9563 0.0000 15417.0119 -192819.4593 88.6018 -208236.4712 -192707.8480 88.5666 -112.2642 -81.4838 770511.6666 2.3329 2.4676 PRESSURE: 19720 -7.8548 -1.29222 73.3848 1.96512 26.2926 226.235 63.7006 171.581 -14.9017 GPRESSURE: 19720 79.4335 11.1066 48.476 -16.1252 43.2955 209.962 63.7794 130.969 -16.6859 PRESSAVG: 19720 -1.98972 -2.78503 22.5981 -4.32237 -33.7231 135.939 13.7004 70.6128 -1.36603 GPRESSAVG: 19720 3.47455 -7.43438 24.6144 -6.16084 -38.7713 137.38 16.7121 69.1731 -2.55439 TIMING: 19720 CPU: 115.701, 0.00575714/step Wall: 115.701, 0.00575714/step, 0.000127936 hours remaining, 240.843750 MB of memory in use. ENERGY: 19720 1497.1798 9378.4552 13416.3617 107.1902 -245246.5185 12515.7640 79.5158 0.0000 15451.8107 -192800.2411 88.8018 -208252.0518 -192690.6561 88.5209 1.1787 35.3477 769818.7436 -12.3596 -12.6170 PRESSURE: 19760 69.688 -63.1772 -3.86281 -58.3831 -174.434 136.133 12.1517 98.7174 -178.094 GPRESSURE: 19760 68.1062 -86.6608 17.6453 -71.5525 -109.831 151.488 36.8535 89.0388 -141.199 PRESSAVG: 19760 -41.1481 -49.6305 -2.32341 -41.6554 39.0007 117.252 -1.47111 75.2908 17.2236 GPRESSAVG: 19760 -42.3365 -46.7693 -1.59226 -39.7896 43.5615 115.937 0.969967 77.6883 14.2505 TIMING: 19760 CPU: 115.93, 0.00573738/step Wall: 115.93, 0.00573738/step, 6.37487e-05 hours remaining, 240.843750 MB of memory in use. ENERGY: 19760 1515.8519 9396.2532 13434.1860 106.3230 -245249.1113 12489.3553 85.3491 0.0000 15447.9890 -192773.8038 88.7798 -208221.7928 -192663.4893 88.7183 -94.2801 -60.9748 769887.5037 5.0254 5.1585 PRESSURE: 19800 -114.952 -49.2382 -134.461 -45.3401 -13.1096 165.609 -90.9827 159.546 -14.5524 GPRESSURE: 19800 -112.061 -61.4534 -165.739 24.4316 41.2519 150.92 -115.684 146.188 36.2832 PRESSAVG: 19800 -50.816 -14.428 -47.8026 -7.1515 40.0751 62.6904 -16.4815 40.1018 10.6667 GPRESSAVG: 19800 -52.0271 -20.3545 -49.8548 -5.75759 37.7032 59.0006 -17.3385 41.5888 13.591 TIMING: 19800 CPU: 116.158, 0.00570947/step Wall: 116.158, 0.00570948/step, 0 hours remaining, 240.843750 MB of memory in use. ENERGY: 19800 1527.8294 9440.7362 13426.5921 103.6560 -245307.4220 12536.8955 86.1831 0.0000 15425.5790 -192759.9507 88.6510 -208185.5296 -192652.2968 88.8832 -47.5382 -11.5087 770138.1380 -0.0247 -0.2443 TCL: Setting parameter langevintemp to 92 TCL: Setting parameter langevinpistontemp to 92 TCL: Running for 600 steps PRESSURE: 19800 -114.282 -49.8715 -135.029 -45.9732 -13.3684 166.965 -91.5498 160.901 -13.587 GPRESSURE: 19800 -112.037 -61.4809 -165.813 24.4043 41.2138 151.089 -115.758 146.357 36.3511 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 19800 1527.8294 9440.7362 13426.5921 103.6560 -245307.4210 12536.8956 86.1831 0.0000 15425.1839 -192760.3447 88.6487 -208185.5286 -192652.6773 88.6487 -47.0790 -11.4905 770138.1380 -47.0790 -11.4905 PRESSURE: 19840 -11.2577 -36.369 -111.721 -28.9392 8.93096 79.4408 -53.0183 43.9656 73.7014 GPRESSURE: 19840 31.8574 -4.7846 -127.491 -26.0877 35.0522 108.237 18.476 49.5549 103.554 PRESSAVG: 19840 3.42497 -21.3796 -76.2944 -19.9642 10.9904 16.791 -20.4792 -5.68253 2.11654 GPRESSAVG: 19840 4.73502 -15.2127 -75.5865 -18.5919 11.2381 26.5197 -24.4461 -6.61562 1.32714 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 19840 CPU: 116.399, 0.00571151/step Wall: 116.399, 0.00571151/step, 0.000888457 hours remaining, 240.843750 MB of memory in use. ENERGY: 19840 1504.6496 9350.6992 13443.7518 108.4476 -245313.0062 12651.5368 82.8064 0.0000 15476.6555 -192694.4592 88.9446 -208171.1147 -192583.7191 88.8838 23.7915 56.8211 770111.0066 5.5106 5.7667 PRESSURE: 19880 37.3568 -13.2752 -122.121 -3.27328 -50.927 116.303 -38.2094 105.252 15.748 GPRESSURE: 19880 66.3301 -47.8452 -92.8752 6.89308 -18.614 94.0091 -66.4654 32.5507 55.0452 PRESSAVG: 19880 -34.052 16.5872 -78.5582 30.1211 53.3064 88.4892 -7.72978 67.6268 9.58866 GPRESSAVG: 19880 -34.2785 14.0785 -77.4038 26.8333 50.2692 80.591 -4.85881 74.2278 11.5111 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 19880 CPU: 116.632, 0.00581478/step Wall: 116.632, 0.00581479/step, 0.000839914 hours remaining, 240.843750 MB of memory in use. ENERGY: 19880 1510.2794 9367.2708 13445.9842 102.7452 -245256.0257 12573.8687 81.8954 0.0000 15487.0583 -192686.9236 89.0043 -208173.9819 -192578.3943 88.9541 0.7259 34.2538 770313.0892 9.6143 9.1673 PRESSURE: 19920 -69.5913 31.7598 27.4392 36.5734 23.8242 -28.8436 38.609 -10.7437 -61.742 GPRESSURE: 19920 9.91785 38.3362 52.3934 5.02675 73.4214 -2.44452 36.7361 5.43608 -88.8619 PRESSAVG: 19920 -1.41467 3.43095 -78.3481 9.29716 -4.9226 -6.04468 -23.4782 -4.90014 36.5006 GPRESSAVG: 19920 1.28158 5.7598 -80.2649 9.36693 -2.55249 -0.695164 -23.2402 -11.469 32.7991 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 19920 CPU: 116.861, 0.00573147/step Wall: 116.861, 0.00573147/step, 0.000764196 hours remaining, 240.843750 MB of memory in use. ENERGY: 19920 1519.3287 9393.1530 13431.8380 96.8290 -245373.4069 12606.1181 77.6409 0.0000 15582.5286 -192665.9706 89.5530 -208248.4992 -192555.8062 89.1871 -35.8364 -1.8409 770175.2405 10.0544 10.5094 PRESSURE: 19960 46.0929 -134.961 -17.2045 -131.061 67.7768 39.8988 -50.3923 51.1013 162.824 GPRESSURE: 19960 64.2263 -121.492 -57.9727 -86.2499 106.795 2.57399 2.08306 0.0976637 192.818 PRESSAVG: 19960 -56.3102 24.6313 -4.44161 27.1783 65.6044 12.3592 -22.4114 25.134 5.22931 GPRESSAVG: 19960 -59.1643 23.1881 -3.49256 27.2436 67.0029 8.50552 -26.2663 26.9321 5.42605 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 19960 CPU: 117.093, 0.00579008/step Wall: 117.093, 0.00579008/step, 0.000707677 hours remaining, 240.804688 MB of memory in use. ENERGY: 19960 1500.4907 9436.6436 13410.3581 107.6113 -245392.0708 12697.9504 78.9829 0.0000 15541.6553 -192618.3784 89.3181 -208160.0337 -192507.9680 89.1680 92.2312 121.2798 769659.4946 4.8411 4.4216 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 20000 WRITING COORDINATES TO RESTART FILE AT STEP 20000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 20000 -138.851 99.2647 -76.2014 60.885 -86.1015 11.6183 -82.0194 12.8659 -18.2729 GPRESSURE: 20000 -89.2575 77.3329 -43.6401 49.2866 -80.5434 -16.1691 -92.3873 73.4977 35.0405 PRESSAVG: 20000 -39.4371 37.2397 -55.0596 24.0382 49.7613 25.5232 -80.2774 38.944 15.6199 GPRESSAVG: 20000 -37.2675 34.3961 -57.7712 25.9914 48.7261 22.7538 -76.4455 47.6269 14.3124 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 20000 CPU: 117.487, 0.00984317/step Wall: 117.487, 0.00984317/step, 0.00109369 hours remaining, 240.843750 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: 20000 1519.9832 9430.0573 13419.2399 103.2744 -245270.9050 12575.9132 82.0899 0.0000 15566.9330 -192573.4141 89.4634 -208140.3470 -192462.3942 89.2675 -81.0751 -44.9201 770367.7288 8.6480 8.5903 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20000 PRESSURE: 20040 -53.2978 110.221 102.331 55.0007 176.491 -64.8387 112.856 -85.9791 -202.316 GPRESSURE: 20040 -48.5317 121.276 74.6264 15.2838 218.926 -58.7103 82.467 -73.5583 -161.84 PRESSAVG: 20040 -64.0906 20.876 -27.3582 -27.6376 54.569 14.1631 -23.8294 0.424619 5.08372 GPRESSAVG: 20040 -66.0997 23.7028 -24.8268 -31.6271 52.2508 17.8353 -26.1858 -9.32666 8.59754 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 20040 CPU: 117.717, 0.00577079/step Wall: 117.717, 0.00577079/step, 0.000577079 hours remaining, 240.843750 MB of memory in use. ENERGY: 20040 1513.9256 9402.5256 13442.6601 101.4444 -245222.7472 12562.1559 81.6609 0.0000 15583.3538 -192535.0209 89.5577 -208118.3747 -192424.0101 89.5069 -26.3743 2.8515 770408.6461 -1.4793 -1.7505 PRESSURE: 20080 -2.50295 -25.3868 -32.4262 -61.4227 119.131 -32.1059 -32.1758 -76.353 -38.7118 GPRESSURE: 20080 38.6085 -29.5012 -32.9934 -47.1682 134.838 45.6397 -62.3564 -127.109 14.0497 PRESSAVG: 20080 -60.9057 45.3765 -30.6838 -7.40264 49.7147 -37.4119 -19.4315 -70.5456 23.8786 GPRESSAVG: 20080 -58.6797 44.3735 -30.5536 0.731907 47.0403 -35.0879 -17.7754 -67.8229 24.6922 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 20080 CPU: 117.948, 0.0057614/step Wall: 117.948, 0.0057614/step, 0.000512124 hours remaining, 240.843750 MB of memory in use. ENERGY: 20080 1512.8562 9431.2315 13441.7355 99.2451 -245079.4284 12461.7520 86.9193 0.0000 15548.6018 -192497.0870 89.3580 -208045.6888 -192388.6800 89.3872 25.9722 62.4986 770222.1073 4.2292 4.3509 PRESSURE: 20120 -106.095 -24.0484 4.28895 -31.908 -75.9507 154.496 -9.1873 104.828 68.9053 GPRESSURE: 20120 -63.0683 34.6004 15.0869 -36.9965 -61.8739 111.261 12.9607 116.693 94.8251 PRESSAVG: 20120 -10.9087 6.64331 -17.0569 -13.8565 24.949 95.8705 -24.0504 46.5154 10.018 GPRESSAVG: 20120 -12.3233 5.54639 -17.979 -19.3681 29.7989 94.5043 -27.1111 38.6961 6.45861 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 20120 CPU: 118.178, 0.00575748/step Wall: 118.178, 0.00575748/step, 0.000447804 hours remaining, 240.843750 MB of memory in use. ENERGY: 20120 1497.2706 9455.3908 13418.0052 103.1182 -245201.4093 12568.4497 88.5422 0.0000 15550.8158 -192519.8169 89.3708 -208070.6327 -192408.2818 89.3863 -37.7133 -10.0390 770033.3028 8.0194 7.9781 PRESSURE: 20160 -81.426 -170.87 -52.6005 -159.578 -79.5935 -16.3945 -81.4845 12.4396 -74.1811 GPRESSURE: 20160 -72.7865 -146.872 -102.788 -151.262 -68.7809 -20.3428 -28.6694 -0.521574 9.21939 PRESSAVG: 20160 -36.8897 -66.3041 33.2188 -64.7735 10.3763 85.2481 9.37957 78.4696 17.1575 GPRESSAVG: 20160 -38.5671 -60.1842 34.5436 -60.7527 6.91197 80.4908 13.2867 86.7483 21.613 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 20160 CPU: 118.41, 0.0057887/step Wall: 118.41, 0.0057887/step, 0.000385913 hours remaining, 240.843750 MB of memory in use. ENERGY: 20160 1512.4074 9445.5113 13444.8791 100.6676 -245333.3545 12632.8597 89.9814 0.0000 15577.8675 -192529.1806 89.5262 -208107.0481 -192417.0408 89.3591 -78.4002 -44.1160 769955.6704 -3.1186 -3.3474 PRESSURE: 20200 -196.084 -146.871 -16.0264 -105.038 -27.839 90.644 -10.705 165.191 61.8274 GPRESSURE: 20200 -144.31 -91.4963 8.18154 -127.434 51.0065 109.418 -92.4488 167.971 32.7664 PRESSAVG: 20200 -37.9704 -38.3206 6.66383 -10.0627 61.4771 31.6796 -4.83361 86.7947 9.54474 GPRESSAVG: 20200 -37.8194 -41.6126 4.61276 -15.1997 65.1304 37.9589 -4.03112 84.7627 6.05939 TIMING: 20200 CPU: 118.638, 0.00569925/step Wall: 118.638, 0.00569925/step, 0.000316625 hours remaining, 240.804688 MB of memory in use. ENERGY: 20200 1509.3250 9487.5955 13437.4011 108.8539 -245136.4519 12486.8373 89.2976 0.0000 15541.8870 -192475.2545 89.3194 -208017.1415 -192363.9371 89.6136 -54.0318 -20.1789 770119.2720 11.0171 11.1235 PRESSURE: 20240 -61.0703 -8.6794 -107.435 29.8803 6.13584 -0.37485 -81.0735 62.0051 119.436 GPRESSURE: 20240 -34.7792 16.7645 -103.51 6.27699 40.7245 8.77463 -193.907 30.6218 153.879 PRESSAVG: 20240 -26.067 -8.19018 -90.0355 31.818 -3.14609 -25.6458 -77.9468 52.43 -15.707 GPRESSAVG: 20240 -24.0332 -7.53799 -86.8353 32.9089 -6.7074 -23.8719 -84.9481 49.9397 -14.0386 TIMING: 20240 CPU: 118.868, 0.00575079/step Wall: 118.868, 0.00575079/step, 0.00025559 hours remaining, 240.804688 MB of memory in use. ENERGY: 20240 1567.3192 9453.1482 13443.7864 96.2587 -245398.7823 12699.3674 83.8562 0.0000 15620.2199 -192434.8264 89.7696 -208055.0464 -192324.4841 89.6421 21.5006 53.2747 769463.0285 -14.9734 -14.9264 LDB: ============= START OF LOAD BALANCING ============== 131.499 LDB: ============== END OF LOAD BALANCING =============== 131.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 131.501 PRESSURE: 20280 -124.769 -57.7788 -30.8517 -20.956 114.334 10.6947 3.61978 67.6493 124.155 GPRESSURE: 20280 -83.9916 -14.0135 -47.7494 -45.0131 195.304 -21.1292 26.9072 52.0586 110.489 PRESSAVG: 20280 -83.9878 -17.343 -48.6474 24.5199 93.3051 0.124054 -11.8832 55.2371 -1.59602 GPRESSAVG: 20280 -85.5637 -20.5644 -52.1729 21.7673 93.8063 -2.89631 -6.34882 57.9066 -1.10905 TIMING: 20280 CPU: 119.1, 0.00581912/step Wall: 119.1, 0.00581912/step, 0.000193971 hours remaining, 242.089844 MB of memory in use. ENERGY: 20280 1525.4643 9468.6893 13428.2358 108.8035 -245248.9989 12541.8160 83.8872 0.0000 15644.4660 -192447.6367 89.9090 -208092.1027 -192336.3968 89.8174 37.9067 73.9336 769463.8328 2.5738 2.3778 PRESSURE: 20320 11.4213 -4.85353 21.4926 4.04061 -24.5167 3.95776 70.4326 31.8049 -353.859 GPRESSURE: 20320 46.586 -33.5745 72.3895 12.3654 -3.29163 25.5847 -0.63353 -14.5597 -316.991 PRESSAVG: 20320 -9.84379 2.99699 11.7061 19.6168 8.981 -3.17797 57.4395 39.9035 7.61871 GPRESSAVG: 20320 -9.58319 3.82415 14.429 22.2014 8.88078 -5.34659 51.6606 37.2985 7.53939 TIMING: 20320 CPU: 119.331, 0.00577569/step Wall: 119.331, 0.00577568/step, 0.000128348 hours remaining, 242.277344 MB of memory in use. ENERGY: 20320 1542.8441 9494.5500 13428.3122 102.0060 -245088.7277 12399.4940 81.9087 0.0000 15604.1261 -192435.4867 89.6771 -208039.6128 -192324.8569 89.7877 -122.3181 -91.2320 769672.2037 2.2520 2.2790 PRESSURE: 20360 105.847 23.9293 -51.996 42.8102 -189.263 102.59 -30.7307 102.009 -76.1442 GPRESSURE: 20360 123.129 27.7583 -78.5921 76.9054 -104.367 54.372 -12.687 180.18 -72.9541 PRESSAVG: 20360 -29.0556 20.5344 -35.9531 35.5718 38.4149 41.64 2.66587 53.4589 -16.055 GPRESSAVG: 20360 -27.6491 16.802 -38.7475 38.816 38.3753 43.2439 9.94136 63.4178 -18.6867 TIMING: 20360 CPU: 119.564, 0.00580687/step Wall: 119.564, 0.00580687/step, 6.45208e-05 hours remaining, 242.277344 MB of memory in use. ENERGY: 20360 1524.9411 9404.5197 13420.4470 101.7074 -245096.0078 12542.4323 79.9328 0.0000 15627.0899 -192394.9375 89.8091 -208022.0275 -192284.8168 89.7975 -53.1867 -18.0640 769609.3009 -2.2319 -2.6535 LDB: ============= START OF LOAD BALANCING ============== 132.083 LDB: Largest compute 2330 load 0.067918 is 18.9% of average load 0.358980 LDB: Average compute 0.009919 is 2.8% of average load 0.358980 LDB: TIME 132.085 LOAD: AVG 0.35898 MAX 0.407749 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 None MEM: 242.277 MB LDB: TIME 132.085 LOAD: AVG 0.35898 MAX 0.407749 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 242.277 MB LDB: TIME 132.085 LOAD: AVG 0.35898 MAX 0.399698 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 242.277 MB LDB: ============== END OF LOAD BALANCING =============== 132.087 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 132.09 PRESSURE: 20400 50.507 -132.285 64.4637 -116.062 208.729 25.9025 40.5012 -6.01623 75.6071 GPRESSURE: 20400 122.451 -161.593 71.3833 -107.939 196.176 62.3765 49.4845 -13.9536 126.569 PRESSAVG: 20400 10.5622 -111.203 -6.81578 -98.7926 -0.282363 0.372754 -6.52745 -13.7029 22.3017 GPRESSAVG: 20400 11.6254 -106.197 -6.1163 -99.8288 -3.37035 0.929792 -9.55184 -17.9525 25.1135 TIMING: 20400 CPU: 119.803, 0.00598099/step Wall: 119.803, 0.00598099/step, 0 hours remaining, 242.855469 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: 20400 1557.1092 9482.6730 13429.9387 103.8363 -245219.5312 12580.4649 77.7792 0.0000 15583.7706 -192403.9593 89.5601 -207987.7299 -192294.4411 89.8003 111.6144 148.3987 769690.6498 10.8605 11.1229 TCL: Setting parameter langevintemp to 93 TCL: Setting parameter langevinpistontemp to 93 TCL: Running for 600 steps PRESSURE: 20400 53.432 -130.568 65.2929 -114.345 208.699 25.8296 41.3307 -6.08898 77.033 GPRESSURE: 20400 122.49 -161.601 71.2534 -107.947 196.127 62.3871 49.3548 -13.943 126.846 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 20400 1557.1092 9482.6730 13429.9387 103.8363 -245219.5311 12580.4649 77.7792 0.0000 15583.3657 -192404.3641 89.5578 -207987.7298 -192296.3749 89.5578 113.0546 148.4878 769690.6498 113.0546 148.4878 PRESSURE: 20440 -241.19 -107.849 -145.326 -79.6302 -11.7313 213.885 -183.263 163.299 -286.572 GPRESSURE: 20440 -195.819 -117.649 -115.69 -37.2958 51.7494 249.04 -205.193 135.804 -289.88 PRESSAVG: 20440 -43.3234 -38.1143 -24.0566 -13.2452 31.1258 118.238 -61.034 73.1727 19.461 GPRESSAVG: 20440 -45.8264 -42.6644 -22.236 -15.701 32.7069 120.739 -61.7104 69.2832 20.0036 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 20440 CPU: 120.047, 0.00578509/step Wall: 120.047, 0.00578509/step, 0.000899903 hours remaining, 243.136719 MB of memory in use. ENERGY: 20440 1544.1263 9496.0787 13434.3701 103.1616 -245078.1650 12398.2931 76.1264 0.0000 15645.9436 -192380.0652 89.9175 -208026.0088 -192269.2269 89.9624 -179.8313 -144.6499 769877.2057 2.4211 2.2947 PRESSURE: 20480 209.8 38.1823 17.5602 64.8907 14.5502 49.6835 -1.7742 14.4992 317.297 GPRESSURE: 20480 271.01 47.8337 5.32153 57.3863 48.9883 38.8941 3.01085 -29.3232 326.861 PRESSAVG: 20480 -16.6499 -86.7634 -57.4703 -58.3051 41.5001 142.819 -82.5681 96.5189 1.1962 GPRESSAVG: 20480 -14.6697 -83.1782 -61.8383 -55.3848 41.4269 137.948 -80.1164 96.6136 0.169754 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 20480 CPU: 120.28, 0.00581501/step Wall: 120.28, 0.00581501/step, 0.000839946 hours remaining, 243.136719 MB of memory in use. ENERGY: 20480 1490.8164 9476.7210 13450.6020 104.8493 -245482.0331 12813.0299 79.5736 0.0000 15701.8819 -192364.5591 90.2389 -208066.4410 -192250.7681 89.9848 180.5490 215.6197 768971.4276 8.6821 8.9756 PRESSURE: 20520 -175.886 -43.7341 -97.847 -36.2929 -2.30014 -78.4583 -71.6524 -101.88 166.274 GPRESSURE: 20520 -127.042 66.4469 -122.215 -39.2298 24.1608 -45.7334 -41.9125 40.8096 181.712 PRESSAVG: 20520 -52.3302 30.6711 5.50518 50.6981 10.3113 52.9825 6.16818 16.761 0.736049 GPRESSAVG: 20520 -51.875 33.8355 7.43555 41.7537 12.0637 54.179 1.88073 19.6665 -1.73895 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 20520 CPU: 120.511, 0.00579403/step Wall: 120.511, 0.00579403/step, 0.000772537 hours remaining, 243.199219 MB of memory in use. ENERGY: 20520 1501.0928 9435.6003 13439.5331 97.2069 -245107.7107 12512.3215 84.7107 0.0000 15705.7077 -192331.5377 90.2609 -208037.2454 -192218.3927 90.0613 -3.9707 26.2771 769863.2815 -13.7609 -13.8501 PRESSURE: 20560 -192.236 -14.5726 -44.253 -18.3111 -122.251 187.736 -5.53112 180.827 119.326 GPRESSURE: 20560 -154.212 -41.5525 -69.7027 -40.419 -85.5695 213.949 -29.9072 125.673 151.818 PRESSAVG: 20560 -61.6668 -46.111 -8.41895 -47.3668 54.4904 32.4827 22.9965 13.3914 -2.96993 GPRESSAVG: 20560 -60.5355 -44.3671 -9.34212 -39.0715 51.5137 32.5705 29.3782 14.6406 -2.31361 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 20560 CPU: 120.741, 0.00574363/step Wall: 120.741, 0.00574363/step, 0.000701999 hours remaining, 243.199219 MB of memory in use. ENERGY: 20560 1520.3748 9497.8616 13394.4807 104.6466 -245086.7306 12482.6636 86.2178 0.0000 15676.7011 -192323.7844 90.0942 -208000.4855 -192213.2153 90.1693 -65.0537 -29.3213 769603.3672 -3.3821 -3.7784 PRESSURE: 20600 -95.2277 157.683 -9.06243 142.045 22.491 5.90772 37.055 5.55678 -25.6785 GPRESSURE: 20600 -75.6066 139.719 27.0471 165.915 49.8892 -2.34353 -61.549 -37.3193 21.2664 PRESSAVG: 20600 -64.0875 60.3888 -51.2112 53.0334 58.905 64.2402 -4.71392 71.5114 8.41342 GPRESSAVG: 20600 -66.4241 53.9247 -44.6076 51.9483 60.8754 68.9137 -15.7979 67.6566 9.21773 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 20600 CPU: 120.97, 0.00572686/step Wall: 120.97, 0.00572687/step, 0.000636319 hours remaining, 243.222656 MB of memory in use. ENERGY: 20600 1497.0204 9503.9376 13444.6068 98.2064 -244970.0479 12327.1752 82.4326 0.0000 15743.9494 -192272.7194 90.4807 -208016.6689 -192159.5268 90.2814 -32.8051 -1.4837 770136.1609 1.0770 1.2230 PRESSURE: 20640 -30.2913 37.706 -201.933 35.8939 85.362 -28.5596 -153.304 -41.5979 -190.548 GPRESSURE: 20640 -17.0529 67.7618 -201.005 -13.6612 134.914 25.7421 -163.583 -56.4428 -152.703 PRESSAVG: 20640 -64.5112 51.9475 -138.443 38.4976 51.977 -20.3265 -91.9654 -26.1991 3.93264 GPRESSAVG: 20640 -63.0293 50.8296 -140.201 41.9912 53.6607 -24.5426 -84.1726 -27.1792 0.277979 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 20640 CPU: 121.2, 0.00573602/step Wall: 121.2, 0.00573602/step, 0.000573602 hours remaining, 243.179688 MB of memory in use. ENERGY: 20640 1522.6727 9485.4219 13437.9231 104.8038 -245399.2435 12741.1029 80.5359 0.0000 15761.8684 -192264.9148 90.5837 -208026.7832 -192154.0633 90.4643 -45.1590 -11.6139 769388.3073 -2.8672 -3.0302 PRESSURE: 20680 -279.395 -51.7048 -43.2219 -47.6035 -85.1796 149.296 -1.33872 118.181 -153.965 GPRESSURE: 20680 -248.447 -33.6537 -69.2936 -12.4829 -37.698 107.932 -46.3926 124.325 -131.775 PRESSAVG: 20680 -12.6484 8.83319 -65.9088 12.5103 38.9275 84.031 -21.9449 62.8475 2.51289 GPRESSAVG: 20680 -14.3575 18.1049 -68.8499 6.71872 37.3306 81.6029 -24.5378 67.4975 6.60537 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 20680 CPU: 121.431, 0.00578922/step Wall: 121.431, 0.00578922/step, 0.000514597 hours remaining, 243.312500 MB of memory in use. ENERGY: 20680 1548.6852 9477.6961 13430.5407 101.6468 -245018.5450 12365.3460 82.8234 0.0000 15794.8783 -192216.9285 90.7734 -208011.8068 -192107.9248 90.5195 -172.8466 -139.3066 770744.1613 9.5973 9.8595 PRESSURE: 20720 252.561 -21.8155 -57.564 -24.4733 251.121 134.899 -46.4527 96.7204 -148.217 GPRESSURE: 20720 287.146 9.7429 -71.7609 -68.2422 288.521 150.207 -30.8246 91.5389 -108.432 PRESSAVG: 20720 5.08229 -0.652642 -164.066 0.540845 19.0469 107.077 -132.082 59.7496 2.28406 GPRESSAVG: 20720 6.49173 -8.58964 -163.133 1.44836 20.3392 109.462 -127.651 63.4575 -0.619663 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 20720 CPU: 121.661, 0.00574391/step Wall: 121.661, 0.00574392/step, 0.000446749 hours remaining, 243.312500 MB of memory in use. ENERGY: 20720 1528.5773 9480.7525 13426.4233 102.6585 -245412.2988 12746.7041 82.7388 0.0000 15841.8983 -192202.5461 91.0436 -208044.4444 -192087.4720 90.5281 118.4884 155.7448 769584.6842 8.8044 8.7371 PRESSURE: 20760 -45.6473 113.173 -110.742 105.617 59.5875 -9.17136 -150.645 -30.3159 -251.878 GPRESSURE: 20760 -39.7024 124.526 -102.082 124.555 98.5871 10.0728 -204.907 -40.1523 -192.437 PRESSAVG: 20760 -43.7005 43.9114 -79.4433 36.112 51.6711 24.6946 -91.8075 -3.62554 -7.52495 GPRESSAVG: 20760 -44.8235 48.8928 -79.983 36.8176 50.3245 24.6281 -93.4268 -9.77704 -5.14114 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 20760 CPU: 121.891, 0.00576075/step Wall: 121.891, 0.00576075/step, 0.00038405 hours remaining, 243.312500 MB of memory in use. ENERGY: 20760 1542.7234 9451.7198 13448.5365 112.8796 -245097.8512 12569.9547 85.4259 0.0000 15700.3613 -192186.2500 90.2302 -207886.6113 -192074.2162 90.5919 -79.3127 -44.5173 770040.8663 0.1486 0.1200 PRESSURE: 20800 -265.654 4.41497 -52.2521 -1.1976 -138.149 145.164 -106.481 142.742 -339.9 GPRESSURE: 20800 -229.143 20.0473 -12.7413 -1.11522 -110.884 165.014 -130.993 97.8121 -305.35 PRESSAVG: 20800 -108.503 48.0878 -33.9698 40.9353 77.8603 1.43197 -85.57 -14.3307 -4.32866 GPRESSAVG: 20800 -108.836 41.4551 -30.7656 44.8406 78.4636 -3.40231 -93.0677 -14.4931 -5.39528 TIMING: 20800 CPU: 122.122, 0.0057631/step Wall: 122.122, 0.0057631/step, 0.000320172 hours remaining, 243.312500 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: 20800 1543.6157 9498.3432 13450.9647 101.8772 -245152.8315 12543.3606 84.0770 0.0000 15779.4739 -192151.1193 90.6849 -207930.5932 -192039.5794 90.6290 -247.9009 -215.1258 770547.7463 -11.6573 -11.9227 PRESSURE: 20840 -139.489 46.0173 109.218 27.6347 -103.475 1.78378 50.3786 -15.5625 189.691 GPRESSURE: 20840 -93.9392 49.3665 80.5879 8.32023 -3.27415 4.2458 24.0232 46.9302 143.64 PRESSAVG: 20840 26.5078 9.02282 26.8191 -0.207624 -6.46063 79.2042 -29.3343 73.5597 8.23143 GPRESSAVG: 20840 23.001 12.4186 26.8832 -7.74878 -6.30143 83.192 -23.5921 82.1344 11.6569 TIMING: 20840 CPU: 122.353, 0.00576596/step Wall: 122.353, 0.00576595/step, 0.000256265 hours remaining, 243.312500 MB of memory in use. ENERGY: 20840 1553.0568 9519.7487 13438.7491 104.5701 -245137.5438 12532.7900 83.5394 0.0000 15785.5208 -192119.5688 90.7196 -207905.0896 -192007.7017 90.8342 -17.7578 15.4755 770505.1275 9.4262 9.4522 PRESSURE: 20880 -101.144 -33.0126 10.7194 -53.404 -121.384 14.5141 -43.3528 13.355 43.3899 GPRESSURE: 20880 -61.0784 -15.0221 -5.9232 -119.899 -64.6813 -2.78527 -62.891 38.98 46.0552 PRESSAVG: 20880 -28.0082 31.7545 34.1179 11.8836 39.0113 62.618 -22.7908 52.1398 -16.1525 GPRESSAVG: 20880 -23.302 32.4056 29.3323 13.8772 38.9671 61.0648 -20.9652 44.7369 -20.81 TIMING: 20880 CPU: 122.584, 0.00579269/step Wall: 122.584, 0.00579269/step, 0.00019309 hours remaining, 243.312500 MB of memory in use. ENERGY: 20880 1538.5616 9482.9615 13426.8990 105.8036 -245173.3745 12536.6684 82.7531 0.0000 15856.6233 -192143.1041 91.1282 -207999.7273 -192029.3012 90.7844 -59.7127 -26.5682 770505.9969 -1.7165 -1.7150 PRESSURE: 20920 -199.819 -140.65 -91.6473 -148.57 -84.6368 -31.0232 -95.2279 -18.5589 38.9406 GPRESSURE: 20920 -128.386 -88.488 -65.2328 -81.9017 -68.6266 -17.1548 -129.527 -83.0237 48.7028 PRESSAVG: 20920 -30.6462 12.4338 -18.3586 -4.27693 44.2998 -31.6502 -46.9482 -18.4381 -4.19199 GPRESSAVG: 20920 -31.2116 8.32252 -16.9415 4.10912 44.9148 -30.5702 -44.1489 -20.5225 -4.53125 TIMING: 20920 CPU: 122.814, 0.00574834/step Wall: 122.814, 0.00574834/step, 0.000127741 hours remaining, 243.312500 MB of memory in use. ENERGY: 20920 1560.2000 9592.9302 13464.2221 103.8638 -245100.4453 12478.4263 82.4682 0.0000 15712.6700 -192105.6648 90.3009 -207818.3348 -191997.0837 90.7468 -81.8384 -49.4365 770536.9686 3.1539 3.0573 PRESSURE: 20960 -98.4609 -30.7702 -79.2401 -23.1784 57.9012 36.7769 -64.8068 15.8062 125.737 GPRESSURE: 20960 -63.2753 -41.2657 -76.2013 -35.4443 117.703 33.5452 -162.689 57.1509 130.438 PRESSAVG: 20960 -40.865 33.1324 -28.7344 34.3582 54.2488 -29.6408 -24.8395 -41.3874 14.3646 GPRESSAVG: 20960 -42.8332 38.0757 -25.5042 25.5453 55.2733 -29.9057 -31.4248 -37.5921 14.6833 TIMING: 20960 CPU: 123.045, 0.00576129/step Wall: 123.045, 0.00576129/step, 6.40143e-05 hours remaining, 243.312500 MB of memory in use. ENERGY: 20960 1528.8492 9541.4703 13438.6794 102.1349 -245208.9474 12569.8206 83.7447 0.0000 15823.2492 -192120.9990 90.9364 -207944.2482 -192009.3296 91.0065 28.3924 61.6221 770088.4729 9.2495 9.0411 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 21000 WRITING COORDINATES TO RESTART FILE AT STEP 21000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 21000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 21000 29.6104 -118.352 -19.0166 -93.8686 -46.498 -8.20511 -8.60238 -53.0041 -336.69 GPRESSURE: 21000 73.2915 -48.0347 6.76908 -48.5313 -17.7867 2.80179 3.39333 -1.36275 -314.541 PRESSAVG: 21000 26.9279 -9.14093 -35.9305 7.29123 -17.986 8.47479 -23.9066 -25.0712 -2.75554 GPRESSAVG: 21000 27.7158 -17.8838 -35.7876 15.4978 -19.9311 5.45509 -19.6016 -25.1241 -0.330577 TIMING: 21000 CPU: 123.341, 0.00740176/step Wall: 123.341, 0.00740176/step, 0 hours remaining, 243.312500 MB of memory in use. ENERGY: 21000 1550.9818 9548.1412 13448.9500 106.6719 -245139.2594 12509.1195 83.5541 0.0000 15813.6394 -192078.2017 90.8812 -207891.8410 -191967.6091 90.8393 -117.8592 -86.3454 770024.3006 2.0621 2.4847 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21000 TCL: Setting parameter langevintemp to 94 TCL: Setting parameter langevinpistontemp to 94 TCL: Running for 600 steps PRESSURE: 21000 28.455 -119.51 -19.1496 -95.0269 -47.8399 -6.23812 -8.73536 -51.0372 -334.438 GPRESSURE: 21000 73.2523 -48.1548 6.74809 -48.6514 -17.8987 2.87315 3.37234 -1.29157 -314.469 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 21000 1550.9818 9548.1412 13448.9500 106.6719 -245139.2605 12509.1194 83.5541 0.0000 15813.2294 -192078.6127 90.8788 -207891.8421 -191968.2317 90.8788 -117.9409 -86.3719 770024.3006 -117.9409 -86.3719 PRESSURE: 21040 -187.136 50.2178 -33.8693 68.6589 -47.8783 89.5129 -58.2914 74.1328 71.8327 GPRESSURE: 21040 -145.15 33.0732 -35.6624 102.111 -1.51294 116.234 37.7213 66.5298 88.035 PRESSAVG: 21040 -46.6461 -8.94412 -17.4408 11.748 37.9495 106.364 -27.9316 69.1191 -14.5973 GPRESSAVG: 21040 -46.0482 -1.1407 -17.2344 3.09943 38.5024 110.485 -30.4925 71.2901 -15.8226 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21040 CPU: 123.585, 0.00574624/step Wall: 123.585, 0.00574624/step, 0.00089386 hours remaining, 243.312500 MB of memory in use. ENERGY: 21040 1562.3788 9526.3822 13429.5547 103.0599 -245087.8631 12516.5758 85.2799 0.0000 15814.7520 -192049.8799 90.8876 -207864.6319 -191938.8954 91.1962 -54.3940 -19.5428 770111.6326 -7.7646 -7.7894 PRESSURE: 21080 -268.056 -31.2106 -15.5674 10.051 -130.78 39.0879 -54.1677 54.7981 71.7478 GPRESSURE: 21080 -204.148 -21.9382 -0.5749 33.0188 -105.516 4.39353 -101.715 40.77 89.8882 PRESSAVG: 21080 -38.6214 21.6871 16.2753 59.1133 48.8343 31.372 -19.1915 39.227 10.9863 GPRESSAVG: 21080 -36.7241 18.2948 8.22845 66.0827 46.8587 29.245 -15.6899 34.0214 10.6966 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21080 CPU: 123.816, 0.00577571/step Wall: 123.816, 0.00577571/step, 0.000834269 hours remaining, 243.312500 MB of memory in use. ENERGY: 21080 1517.1013 9504.4717 13454.2928 106.3350 -244926.7682 12390.1857 82.3911 0.0000 15841.5968 -192030.3938 91.0419 -207871.9906 -191914.6690 91.0466 -109.0294 -73.2585 771070.2957 7.0664 6.9437 PRESSURE: 21120 -154.614 43.7361 124.801 75.0554 1.762 -25.465 92.4662 35.4916 -312.954 GPRESSURE: 21120 -130.519 7.59921 131.136 14.0538 31.1124 -1.15212 54.2576 69.7822 -271.742 PRESSAVG: 21120 -14.105 -25.992 -12.1554 8.33256 0.946018 53.5688 -47.4093 94.192 -7.72829 GPRESSAVG: 21120 -15.2936 -25.5882 -6.28222 8.41808 1.55662 53.3521 -44.3688 97.8935 -6.36798 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21120 CPU: 124.049, 0.00581659/step Wall: 124.049, 0.0058166/step, 0.000775546 hours remaining, 243.312500 MB of memory in use. ENERGY: 21120 1525.8838 9502.3998 13469.6731 107.4320 -245071.1671 12450.4024 81.2152 0.0000 15963.0789 -191971.0818 91.7400 -207934.1607 -191856.2388 91.1700 -155.2688 -123.7163 770078.1456 -6.9624 -6.7016 PRESSURE: 21160 -61.0065 -37.2004 -196.366 -13.9299 5.22184 88.1671 -206.795 137.801 94.8575 GPRESSURE: 21160 -13.9299 -32.5475 -205.927 -0.201231 40.1082 75.2495 -172.656 97.16 119.07 PRESSAVG: 21160 -40.0358 -9.49452 -51.4362 18.0774 59.5638 41.8967 -71.5069 95.9288 14.5083 GPRESSAVG: 21160 -40.8884 -6.83752 -51.2093 13.1655 59.4126 44.7653 -79.7409 95.2994 15.5545 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21160 CPU: 124.282, 0.00583798/step Wall: 124.282, 0.00583798/step, 0.000713531 hours remaining, 243.312500 MB of memory in use. ENERGY: 21160 1522.8760 9491.0820 13494.9145 103.1414 -245212.8418 12642.6607 78.3120 0.0000 15911.8931 -191967.9621 91.4459 -207879.8552 -191854.4140 91.2849 13.0243 48.4160 769409.7228 11.3454 11.3596 PRESSURE: 21200 -180.285 7.61607 75.8304 -8.12913 96.1644 -32.2394 54.651 45.2756 213.97 GPRESSURE: 21200 -108.447 -47.2653 53.8239 9.08838 143.213 -40.2453 -0.00703525 5.28983 191.111 PRESSAVG: 21200 -53.8223 36.1726 -33.8527 40.0238 49.8944 -2.76577 -52.5028 64.784 -12.5577 GPRESSAVG: 21200 -52.0697 40.0759 -30.8974 40.9542 50.8952 -0.878548 -54.0672 61.0685 -14.1162 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21200 CPU: 124.513, 0.00576375/step Wall: 124.513, 0.00576375/step, 0.000640417 hours remaining, 243.312500 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: 21200 1540.5722 9500.3682 13472.4093 108.9098 -245151.3389 12602.4233 78.0014 0.0000 15890.5448 -191958.1098 91.3232 -207848.6547 -191843.9092 91.3394 43.2833 75.2923 768854.9591 -5.4952 -5.0969 PRESSURE: 21240 -6.13998 49.8382 -98.6938 22.8971 54.7894 -25.0874 -93.6452 -13.3066 23.0319 GPRESSURE: 21240 22.3157 31.3033 -117.395 34.0775 73.1928 -89.0803 -116.019 39.5851 74.2331 PRESSAVG: 21240 -24.4862 57.2173 -41.4311 35.1161 7.47634 -60.0825 -46.7391 -10.7382 4.99009 GPRESSAVG: 21240 -24.037 52.3244 -47.8812 40.3867 8.52768 -63.8549 -40.6374 -5.6449 2.40143 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21240 CPU: 124.745, 0.00581975/step Wall: 124.745, 0.00581975/step, 0.000581975 hours remaining, 243.312500 MB of memory in use. ENERGY: 21240 1564.1233 9571.0714 13460.0544 105.9351 -245076.1995 12518.1778 82.1928 0.0000 15836.2078 -191938.4369 91.0109 -207774.6447 -191826.0223 91.3990 23.8938 56.5805 769353.1087 -4.0066 -4.3693 PRESSURE: 21280 -61.3985 75.3832 16.5355 25.6556 -254.246 126.349 36.1575 84.495 -38.5759 GPRESSURE: 21280 3.89445 132.545 14.4839 -8.01901 -240.737 149.923 -19.4002 111.519 -18.2894 PRESSAVG: 21280 5.51039 59.7421 -32.4337 17.4546 38.0465 77.5491 -21.3588 54.9236 -0.209362 GPRESSAVG: 21280 6.85074 60.13 -32.4146 13.9053 34.9427 80.0237 -23.5597 55.7848 1.91723 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21280 CPU: 124.976, 0.00577252/step Wall: 124.976, 0.00577253/step, 0.000513113 hours remaining, 243.312500 MB of memory in use. ENERGY: 21280 1541.2044 9534.9452 13448.5025 98.9950 -244924.1017 12353.5625 79.8899 0.0000 15968.3162 -191898.6861 91.7701 -207867.0023 -191783.7955 91.3525 -118.0735 -85.0439 769973.8722 14.4492 14.5702 PRESSURE: 21320 -4.42869 63.0215 -155.428 44.3895 -56.4555 144.283 -101.947 83.6617 -184.634 GPRESSURE: 21320 4.92514 -7.26829 -119.563 63.8145 4.6863 134.977 -106.695 72.8862 -162.254 PRESSAVG: 21320 -25.0281 26.5864 -45.4293 -8.9565 18.4536 117.176 -5.11142 69.5997 10.4494 GPRESSAVG: 21320 -29.8452 25.4927 -44.5105 -9.48625 21.405 116.169 -1.61517 63.754 11.1658 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21320 CPU: 125.208, 0.005786/step Wall: 125.208, 0.005786/step, 0.000450022 hours remaining, 243.312500 MB of memory in use. ENERGY: 21320 1544.8290 9519.6474 13489.1465 105.5605 -244987.9399 12470.9226 77.0433 0.0000 15901.2318 -191879.5587 91.3846 -207780.7905 -191767.0445 91.5857 -81.8394 -50.8808 769803.0838 1.2916 0.9085 PRESSURE: 21360 48.546 86.6419 -59.2997 89.2248 56.2428 180.903 -36.8599 121.246 82.843 GPRESSURE: 21360 95.7356 95.5327 -39.612 117.842 86.0466 201.469 -69.0508 43.272 115.283 PRESSAVG: 21360 -18.7518 -5.64684 -88.1843 -10.0697 26.1439 103.305 -40.3731 40.6896 -2.51308 GPRESSAVG: 21360 -17.7219 -4.40988 -88.6976 -10.4086 24.5538 102.82 -45.4482 43.3762 -1.76165 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21360 CPU: 125.437, 0.00573281/step Wall: 125.437, 0.0057328/step, 0.000382187 hours remaining, 243.312500 MB of memory in use. ENERGY: 21360 1532.1580 9612.4707 13441.5420 111.8263 -245057.6324 12519.0007 81.5287 0.0000 15913.3468 -191845.7593 91.4542 -207759.1060 -191732.8616 91.6191 62.5439 99.0216 769506.3967 1.6263 1.6901 PRESSURE: 21400 96.5048 -68.1917 -8.94563 -47.1446 105.034 22.3663 -16.7669 -21.5183 -8.06325 GPRESSURE: 21400 82.9366 -56.9422 -39.0622 -98.4184 152.894 53.9142 -72.4103 -4.15119 36.2771 PRESSAVG: 21400 -4.98074 -10.0377 -67.0093 3.8925 16.4776 89.3875 -61.1609 33.2747 -7.45458 GPRESSAVG: 21400 -6.70643 -5.56641 -68.7376 0.870974 17.6961 90.2476 -56.3032 33.1339 -7.47128 TIMING: 21400 CPU: 125.668, 0.00578549/step Wall: 125.668, 0.00578549/step, 0.000321416 hours remaining, 243.312500 MB of memory in use. ENERGY: 21400 1557.4990 9570.4270 13459.8683 100.5842 -245094.6486 12569.0784 80.9695 0.0000 15965.3580 -191790.8641 91.7531 -207756.2221 -191676.6869 91.8324 64.4918 90.7027 769504.4514 1.3474 1.1728 PRESSURE: 21440 -219.151 -34.4412 50.86 -21.5925 -137.531 129.692 32.6928 108.136 -141.355 GPRESSURE: 21440 -148.949 31.2146 90.8479 -3.03399 -94.8165 91.0834 12.4922 128.094 -144.681 PRESSAVG: 21440 -42.3835 -8.67968 -46.9538 8.52788 47.3008 59.3255 -60.295 29.8397 21.6621 GPRESSAVG: 21440 -41.9792 -18.6674 -40.4586 17.356 47.9247 57.4805 -63.4547 32.9519 20.5881 TIMING: 21440 CPU: 125.9, 0.00577955/step Wall: 125.9, 0.00577955/step, 0.000256869 hours remaining, 243.312500 MB of memory in use. ENERGY: 21440 1540.7791 9620.2359 13445.0134 104.1531 -245040.8622 12503.3709 80.4640 0.0000 15969.0497 -191777.7961 91.7743 -207746.8459 -191668.5814 91.8166 -166.0123 -129.4820 769781.0095 8.8598 8.8445 PRESSURE: 21480 -3.04595 71.1786 -11.2538 76.1372 -14.1307 -88.3344 -17.6635 -57.5058 119.177 GPRESSURE: 21480 13.5477 57.4444 -59.0231 24.9204 75.4686 -68.4303 -53.5693 -93.8553 108.965 PRESSAVG: 21480 -17.3427 15.7205 9.46692 21.9579 22.0494 -11.5731 -5.89987 -14.6884 13.7562 GPRESSAVG: 21480 -13.6355 19.5052 1.20244 19.8745 21.8962 -13.8624 -5.82905 -13.0057 10.873 TIMING: 21480 CPU: 126.131, 0.0057887/step Wall: 126.131, 0.0057887/step, 0.000192957 hours remaining, 243.273438 MB of memory in use. ENERGY: 21480 1544.0890 9563.4811 13463.2497 95.0592 -245154.7973 12591.9833 78.8778 0.0000 16054.6681 -191763.3891 92.2664 -207818.0572 -191650.6357 91.9592 34.0002 65.9938 770363.8180 6.1543 6.3779 PRESSURE: 21520 -0.766958 36.2381 -37.7238 32.6579 154.764 17.5133 -51.5333 56.9589 23.4485 GPRESSURE: 21520 56.5133 36.6742 -13.5216 27.1796 154.764 9.14788 -81.0896 8.23731 61.8021 PRESSAVG: 21520 -35.7759 45.7287 -75.8511 47.0278 34.8938 37.8998 -85.776 79.8011 -6.1541 GPRESSAVG: 21520 -39.9102 48.3003 -70.4253 43.8333 35.3928 34.4035 -83.7126 77.4295 -2.95782 TIMING: 21520 CPU: 126.362, 0.00575855/step Wall: 126.362, 0.00575855/step, 0.000127968 hours remaining, 243.312500 MB of memory in use. ENERGY: 21520 1541.3248 9560.7465 13467.3669 101.5412 -245157.3596 12679.9242 81.4143 0.0000 15951.8105 -191773.2312 91.6753 -207725.0417 -191663.7515 92.0214 59.1484 91.0264 770026.5343 -2.3454 -2.4917 PRESSURE: 21560 -118.463 -30.8882 -128.635 -50.2489 -86.8908 10.3634 -160.362 9.26628 115.818 GPRESSURE: 21560 -98.96 -0.484791 -129.138 -31.4802 -51.3269 21.3135 -99.6362 14.599 167.424 PRESSAVG: 21560 50.9106 45.2106 -59.4899 34.2904 -32.143 -13.085 -83.8018 6.85211 -8.74513 GPRESSAVG: 21560 54.6042 43.1988 -59.2282 33.9439 -32.7223 -5.06894 -81.6705 4.51505 -10.8475 TIMING: 21560 CPU: 126.595, 0.00583066/step Wall: 126.595, 0.00583066/step, 6.47851e-05 hours remaining, 243.312500 MB of memory in use. ENERGY: 21560 1553.1889 9613.8676 13475.9019 109.5089 -245110.7785 12560.9938 78.8708 0.0000 15960.3259 -191758.1207 91.7242 -207718.4466 -191644.5886 91.9834 -29.8450 5.7123 769571.4594 3.3408 3.6781 PRESSURE: 21600 -252.492 48.6081 -119.911 37.9901 133.251 30.3687 -127.499 37.4479 53.5919 GPRESSURE: 21600 -196.311 52.2158 -107.022 74.0773 128.537 -31.5843 -121.256 95.9871 86.895 PRESSAVG: 21600 -95.1046 -17.1372 -32.152 -31.4534 116.743 33.2693 -58.3978 32.9409 -2.43043 GPRESSAVG: 21600 -98.4588 -21.3499 -31.2601 -27.2513 116.835 28.8233 -66.2582 32.9972 -0.0647098 TIMING: 21600 CPU: 126.824, 0.00573496/step Wall: 126.824, 0.00573497/step, 0 hours remaining, 243.316406 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: 21600 1546.9817 9572.0216 13462.5211 103.9789 -244922.8622 12372.1096 78.8723 0.0000 16025.1190 -191761.2579 92.0966 -207786.3769 -191647.5342 92.0924 -21.8831 6.3736 770225.6897 6.4025 6.1039 TCL: Setting parameter langevintemp to 95 TCL: Setting parameter langevinpistontemp to 95 TCL: Running for 600 steps PRESSURE: 21600 -253.309 48.7701 -119.117 38.1522 131.738 29.4555 -126.705 36.5348 52.3334 GPRESSURE: 21600 -196.516 52.1525 -106.81 74.0141 128.603 -31.6753 -121.045 95.8962 86.9035 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 21600 1546.9817 9572.0216 13462.5211 103.9789 -244922.8622 12372.1096 78.8723 0.0000 16024.7088 -191761.6682 92.0942 -207786.3769 -191646.9791 92.0942 -23.0794 6.3302 770225.6897 -23.0794 6.3302 PRESSURE: 21640 164.762 74.1639 -89.1861 46.5224 156.055 55.1769 -70.5958 60.6194 281.689 GPRESSURE: 21640 183.473 55.75 -109.802 -1.75474 236.045 83.9903 -67.5172 0.250033 282.154 PRESSAVG: 21640 -25.9782 18.0293 -26.3251 -4.26951 42.0898 37.3721 -19.2579 50.1923 -24.0852 GPRESSAVG: 21640 -23.8407 24.6498 -28.2001 -7.0715 42.158 41.3109 -12.4297 49.2174 -25.9678 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21640 CPU: 127.068, 0.0057788/step Wall: 127.068, 0.0057788/step, 0.000898925 hours remaining, 243.316406 MB of memory in use. ENERGY: 21640 1540.2117 9582.7042 13465.5475 100.4337 -245077.7518 12619.2111 75.5956 0.0000 15964.4577 -191729.5903 91.7480 -207694.0480 -191619.0553 92.0466 200.8353 233.8905 769676.3728 -2.6578 -2.5502 PRESSURE: 21680 -118.623 77.2536 -175.827 68.1101 -44.995 58.3106 -131.591 70.2847 -100.338 GPRESSURE: 21680 -74.5197 96.8754 -170.261 63.4296 -29.3428 46.6595 -92.1614 119.256 -65.418 PRESSAVG: 21680 -46.0363 7.22081 -50.0656 -9.00581 61.4229 40.9825 -12.911 46.9022 -6.24114 GPRESSAVG: 21680 -48.0304 7.64301 -51.6172 -12.014 62.5196 35.8057 -17.8179 53.3688 -5.24894 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21680 CPU: 127.299, 0.00577961/step Wall: 127.299, 0.0057796/step, 0.000834831 hours remaining, 243.316406 MB of memory in use. ENERGY: 21680 1564.2433 9557.3942 13498.5891 102.7485 -244962.8891 12434.2952 79.4821 0.0000 16036.3954 -191689.7414 92.1614 -207726.1368 -191575.9625 92.1928 -87.9854 -56.4268 770066.6739 3.0485 3.0801 PRESSURE: 21720 79.4801 88.3593 121.879 93.5414 14.2403 -50.9616 130.223 -34.2962 99.3394 GPRESSURE: 21720 109.49 80.37 82.5474 127.996 49.8513 -31.5872 91.3467 -51.1373 137.707 PRESSAVG: 21720 -67.5749 22.9612 -48.9789 18.4082 70.8675 1.59529 -17.4008 17.5722 0.34465 GPRESSAVG: 21720 -67.3336 21.5222 -49.9024 19.8641 72.4579 4.08804 -16.4696 15.7931 -1.4865 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21720 CPU: 127.53, 0.00577562/step Wall: 127.53, 0.00577563/step, 0.000770084 hours remaining, 243.316406 MB of memory in use. ENERGY: 21720 1561.9688 9637.1781 13476.7950 102.4683 -245215.1119 12671.7321 84.5624 0.0000 16043.5541 -191636.8530 92.2025 -207680.4071 -191522.2131 92.3644 64.3533 99.0162 769470.1425 1.2124 1.2126 PRESSURE: 21760 -143.541 29.2571 -58.4869 59.1453 -255.177 -13.4122 -61.4571 0.493776 -244.064 GPRESSURE: 21760 -86.622 47.8017 -74.0304 6.79223 -184.051 -27.977 -81.5122 -23.4264 -264.218 PRESSAVG: 21760 52.522 67.6406 5.27743 87.109 -3.59307 27.1058 -0.448623 49.5532 4.13078 GPRESSAVG: 21760 53.8218 66.0446 10.175 89.5036 -3.30298 23.561 0.192412 45.1838 3.01392 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21760 CPU: 127.761, 0.00577955/step Wall: 127.761, 0.00577955/step, 0.00070639 hours remaining, 243.316406 MB of memory in use. ENERGY: 21760 1571.3824 9677.7973 13471.9751 113.9855 -244617.1893 12104.0273 83.9861 0.0000 15985.1981 -191608.8375 91.8672 -207594.0356 -191496.7058 92.4898 -214.2610 -178.2968 770184.8328 17.6866 17.8442 PRESSURE: 21800 -111.089 100.764 -60.7286 120.709 131.683 142.361 -43.688 160.999 249.105 GPRESSURE: 21800 -55.4466 100.721 -54.208 147.926 131.923 176.741 -49.6924 100.188 297.502 PRESSAVG: 21800 -77.4632 27.5148 -23.7272 54.1563 26.0385 32.4987 -13.4082 48.3009 -12.8107 GPRESSAVG: 21800 -74.7567 30.7927 -21.9313 53.3639 21.4108 36.586 -17.1424 50.8305 -9.94219 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21800 CPU: 127.993, 0.00579213/step Wall: 127.993, 0.00579213/step, 0.00064357 hours remaining, 243.316406 MB of memory in use. ENERGY: 21800 1499.4245 9614.4954 13475.0584 107.1887 -245026.1353 12520.3233 83.9659 0.0000 16162.7707 -191562.9084 92.8877 -207725.6791 -191448.5427 92.4615 89.8998 124.6593 769223.7641 -21.4118 -21.0961 PRESSURE: 21840 -69.9371 -55.816 33.0633 -46.9551 -104.943 -52.9071 51.4544 -50.511 -13.2591 GPRESSURE: 21840 -31.068 -66.5241 38.9909 -17.5672 -40.845 -52.4027 51.3964 -57.4974 -21.7553 PRESSAVG: 21840 -25.2225 1.86561 -21.2408 16.5639 39.3573 8.50237 -2.33534 23.135 17.1611 GPRESSAVG: 21840 -26.6238 -3.52621 -28.2337 14.2251 40.2402 9.40641 2.49809 24.9267 17.0118 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21840 CPU: 128.224, 0.00577414/step Wall: 128.224, 0.00577414/step, 0.000577414 hours remaining, 243.316406 MB of memory in use. ENERGY: 21840 1572.9487 9502.3239 13487.3838 107.6313 -244872.1354 12471.8951 83.3826 0.0000 16125.0845 -191521.4854 92.6711 -207646.5700 -191405.0909 92.7278 -62.7130 -31.2227 769448.1511 10.4319 10.2094 PRESSURE: 21880 -41.2277 -11.1999 -55.7109 -15.6569 116.769 15.344 -46.9533 -13.9944 64.8315 GPRESSURE: 21880 19.0695 13.6221 -33.4337 6.58974 143.25 35.0701 -54.948 -34.3407 82.1303 PRESSAVG: 21880 -58.7363 -14.2684 -72.4995 -12.1368 37.4364 75.7077 -57.5339 57.4863 5.7174 GPRESSAVG: 21880 -59.7056 -7.62451 -68.2569 -11.8318 39.771 74.7876 -61.599 58.3687 4.26684 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21880 CPU: 128.455, 0.005788/step Wall: 128.455, 0.00578799/step, 0.000514488 hours remaining, 243.316406 MB of memory in use. ENERGY: 21880 1577.6418 9612.8882 13456.7510 106.1720 -245037.6150 12498.7923 82.6662 0.0000 16168.7008 -191534.0028 92.9217 -207702.7036 -191419.2239 92.8152 46.7909 81.4832 768811.7374 -5.1942 -5.2226 PRESSURE: 21920 172.398 99.046 -103.382 68.0387 234.632 69.5824 -67.9776 -12.6355 176.801 GPRESSURE: 21920 168.164 38.189 -108.794 32.2567 282.082 122.411 -44.4579 -72.9462 229.546 PRESSAVG: 21920 -39.013 27.9022 -97.9482 6.6493 32.7059 62.798 -81.951 10.1702 -0.347078 GPRESSAVG: 21920 -40.0423 22.4254 -100.963 3.935 31.9352 62.5501 -81.05 9.4225 1.61913 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21920 CPU: 128.689, 0.0058501/step Wall: 128.689, 0.00585011/step, 0.000455008 hours remaining, 243.316406 MB of memory in use. ENERGY: 21920 1557.2575 9664.8849 13483.1516 101.5504 -245109.2193 12592.5528 80.5457 0.0000 16098.8851 -191530.3914 92.5205 -207629.2765 -191417.4095 92.8616 194.6105 226.5971 768458.0488 -2.2180 -2.1627 PRESSURE: 21960 -71.0562 -24.9065 -35.2432 -38.3447 -32.8249 71.146 4.04301 -5.32753 -67.4425 GPRESSURE: 21960 -29.1844 22.8708 -64.1714 -54.2066 -7.24552 80.2265 -7.35845 31.7246 -44.0785 PRESSAVG: 21960 -9.0504 -5.26326 -127.639 -26.8881 -3.54613 95.9607 -88.7104 13.1947 -5.07231 GPRESSAVG: 21960 -9.18596 -5.48095 -120.183 -19.7178 -1.77617 98.2916 -88.4623 13.1354 -6.92549 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21960 CPU: 128.922, 0.00580527/step Wall: 128.922, 0.00580527/step, 0.000387018 hours remaining, 243.316406 MB of memory in use. ENERGY: 21960 1585.4203 9582.2688 13470.8178 100.3652 -244916.4674 12441.1663 82.8053 0.0000 16136.3361 -191517.2878 92.7357 -207653.6239 -191402.5565 92.8843 -57.1079 -26.8361 769361.8748 -5.8896 -5.9625 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 22000 WRITING COORDINATES TO RESTART FILE AT STEP 22000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 22000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 22000 -366.74 -16.3819 -43.854 -27.0369 -151.595 6.62407 -13.2909 -30.8074 -297.481 GPRESSURE: 22000 -327.731 -11.5078 -79.0822 -121.578 -134.549 23.0258 8.85273 11.9031 -250.478 PRESSAVG: 22000 18.7613 43.94 -22.198 35.1536 -22.4198 85.4384 16.3325 27.3668 13.6316 GPRESSAVG: 22000 19.4301 41.7329 -25.2132 28.7672 -24.2848 84.9197 19.7953 29.349 13.8283 TIMING: 22000 CPU: 129.195, 0.00682689/step Wall: 129.195, 0.00682689/step, 0.000379272 hours remaining, 243.316406 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: 22000 1604.7128 9669.1345 13468.8926 100.1478 -244987.9732 12422.1703 85.0257 0.0000 16137.4624 -191500.4270 92.7422 -207637.8894 -191387.3296 92.7423 -271.9386 -237.5860 769946.2036 3.3244 2.9912 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22000 PRESSURE: 22040 -54.8227 143.94 -17.3437 132.504 29.4204 -37.2151 -0.449631 -30.9744 54.1154 GPRESSURE: 22040 -11.2011 204.452 -13.9644 143.679 61.7522 -62.8443 -31.2395 -39.4454 83.7387 PRESSAVG: 22040 -62.3615 -10.9751 -66.1076 -22.374 35.174 -41.0069 -39.9775 -58.1931 17.9019 GPRESSAVG: 22040 -65.26 -5.65731 -68.7761 -18.8726 34.4363 -43.1249 -41.2666 -60.1914 21.2621 TIMING: 22040 CPU: 129.429, 0.00585939/step Wall: 129.429, 0.00585939/step, 0.000260418 hours remaining, 243.316406 MB of memory in use. ENERGY: 22040 1567.8656 9694.2284 13440.8220 104.1068 -245099.9193 12561.4330 79.3358 0.0000 16160.8533 -191491.2745 92.8766 -207652.1277 -191375.2940 92.9471 9.5711 44.7632 769682.2894 -3.0952 -3.1872 PRESSURE: 22080 158.427 55.9002 -74.5704 44.8783 118.712 -6.01068 -79.731 27.5471 364.647 GPRESSURE: 22080 182.924 5.06741 -47.5273 -53.2418 131.549 25.7012 -74.7764 66.5267 417.124 PRESSAVG: 22080 -33.0459 82.1352 -21.8631 68.915 25.6995 78.7889 -21.3125 101.396 -3.03574 GPRESSAVG: 22080 -26.4326 78.2197 -25.8169 69.9027 20.8559 75.071 -18.6224 102.439 -5.01142 TIMING: 22080 CPU: 129.662, 0.00582939/step Wall: 129.662, 0.00582939/step, 0.000194313 hours remaining, 243.316406 MB of memory in use. ENERGY: 22080 1541.6035 9672.3818 13469.9872 112.2663 -244968.8805 12477.5297 76.2175 0.0000 16168.2217 -191450.6729 92.9190 -207618.8946 -191334.4950 92.9679 213.9289 243.8653 769315.7928 -3.4607 -3.5294 PRESSURE: 22120 -145.216 -21.2454 58.9458 -32.0538 -37.4872 -93.5956 41.4731 -32.1839 142.274 GPRESSURE: 22120 -110.282 43.3064 81.8724 -29.7885 20.6608 -76.9499 0.835806 -16.5521 151.065 PRESSAVG: 22120 0.80191 16.8851 -21.6477 3.41719 36.2012 -34.0276 -34.0729 21.4537 -12.5475 GPRESSAVG: 22120 -5.10364 22.9489 -19.1144 -0.811983 40.9994 -32.5709 -40.2135 23.8909 -10.8879 TIMING: 22120 CPU: 129.894, 0.00579784/step Wall: 129.894, 0.00579784/step, 0.000128841 hours remaining, 243.359375 MB of memory in use. ENERGY: 22120 1545.8387 9582.1775 13463.4476 103.9425 -244762.0617 12329.3726 76.3709 0.0000 16210.7452 -191450.1668 93.1634 -207660.9120 -191330.8664 93.1136 -13.4764 20.4812 769338.7512 8.1519 8.3360 PRESSURE: 22160 -85.0211 86.7619 81.6243 88.8216 -90.5569 46.0648 57.4058 82.1361 -6.49325 GPRESSURE: 22160 -71.5701 56.2645 83.3512 45.0015 -36.896 91.5294 73.8672 68.1673 23.9306 PRESSAVG: 22160 -9.9993 36.7377 26.9938 31.6641 31.1679 -15.2997 5.35163 36.4016 12.6328 GPRESSAVG: 22160 -8.0268 35.2477 32.9422 31.2583 31.0356 -13.324 7.37951 34.5273 9.98656 TIMING: 22160 CPU: 130.127, 0.00582585/step Wall: 130.127, 0.00582585/step, 6.47317e-05 hours remaining, 243.359375 MB of memory in use. ENERGY: 22160 1595.1868 9597.7458 13468.7009 105.5613 -244853.0536 12383.6416 77.9067 0.0000 16203.0035 -191421.3071 93.1189 -207624.3106 -191304.3927 93.0292 -60.6904 -28.1785 769548.3759 11.2671 10.9985 PRESSURE: 22200 -29.8039 -65.5223 -95.4324 -46.0704 -5.87938 26.1942 -133.908 41.4234 -195.851 GPRESSURE: 22200 -18.2798 13.284 -103.744 2.46573 48.3815 29.915 -85.0159 44.77 -158.464 PRESSAVG: 22200 -48.505 -23.0136 20.9137 -11.3134 56.0698 52.7478 -8.62895 75.1572 -4.51848 GPRESSAVG: 22200 -48.7539 -18.362 16.6274 -8.42069 55.8687 51.7124 -5.22754 77.5056 -3.75635 TIMING: 22200 CPU: 130.359, 0.00578541/step Wall: 130.359, 0.0057854/step, 0 hours remaining, 243.359375 MB of memory in use. ENERGY: 22200 1559.5779 9648.6285 13477.1549 113.4163 -245067.5817 12495.8701 84.5806 0.0000 16289.3802 -191398.9732 93.6153 -207688.3534 -191281.9200 93.0103 -77.1783 -42.7874 769452.5334 1.0154 1.1195 TCL: Setting parameter langevintemp to 96 TCL: Setting parameter langevinpistontemp to 96 TCL: Running for 600 steps PRESSURE: 22200 -30.2539 -66.3746 -94.2781 -46.9226 -6.43999 25.4284 -132.753 40.6574 -197.853 GPRESSURE: 22200 -18.3721 13.3862 -103.811 2.56798 48.4186 29.8284 -85.0821 44.6833 -158.209 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 22200 1559.5779 9648.6285 13477.1549 113.4163 -245067.5821 12495.8700 84.5806 0.0000 16288.9642 -191399.3897 93.6129 -207688.3539 -191282.9740 93.6129 -78.1823 -42.7208 769452.5334 -78.1823 -42.7208 PRESSURE: 22240 33.0462 -3.12919 -40.776 10.933 155.253 107.142 -65.4455 116.99 124.914 GPRESSURE: 22240 35.0221 -24.1881 -30.7802 -22.7913 199.341 85.7733 -47.1692 137.054 173.887 PRESSAVG: 22240 -73.6522 10.9809 39.2336 29.7753 60.8215 54.1746 7.75276 69.7515 12.7632 GPRESSAVG: 22240 -72.2453 3.99094 40.8712 32.2824 59.5238 52.6399 4.76112 64.7818 12.7218 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 22240 CPU: 130.602, 0.00577085/step Wall: 130.602, 0.00577085/step, 0.000897688 hours remaining, 243.359375 MB of memory in use. ENERGY: 22240 1547.4595 9659.9332 13449.2254 100.6587 -245024.2639 12600.6896 83.6014 0.0000 16221.2628 -191361.4334 93.2238 -207582.6962 -191248.2960 93.3270 104.4046 136.0832 769418.3337 -0.0225 0.0001 PRESSURE: 22280 69.6101 39.9321 -7.45992 54.6724 -14.1047 87.0748 -0.394796 84.2526 136.812 GPRESSURE: 22280 56.3836 58.9023 -40.3784 68.8297 58.9982 82.0739 10.391 114.868 172.385 PRESSAVG: 22280 -1.92065 9.39388 17.2709 23.2212 16.7543 83.7664 7.809 88.9048 -21.3164 GPRESSAVG: 22280 -3.15741 8.52927 17.8168 19.0228 16.2 83.4096 10.1465 92.2801 -20.1492 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 22280 CPU: 130.833, 0.00577618/step Wall: 130.833, 0.00577619/step, 0.000834338 hours remaining, 243.359375 MB of memory in use. ENERGY: 22280 1572.3575 9691.6799 13472.4976 106.7964 -245188.4564 12678.2149 82.4455 0.0000 16241.9746 -191342.4898 93.3429 -207584.4645 -191230.8637 93.3660 64.1057 95.9223 769508.3784 -2.1609 -2.3688 PRESSURE: 22320 -55.3977 -12.6626 -91.9575 -10.4172 30.1037 39.1167 -66.7106 15.9117 -298.304 GPRESSURE: 22320 -65.9646 -8.45225 -53.4103 -17.1897 84.6651 44.7812 -100.516 58.343 -235.351 PRESSAVG: 22320 -33.1892 64.6947 -101.159 68.7984 14.3504 -10.0862 -80.1119 -24.134 5.3804 GPRESSAVG: 22320 -34.7111 66.6334 -99.2033 70.6354 16.0517 -9.03615 -84.671 -24.9139 5.30881 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 22320 CPU: 131.063, 0.00575693/step Wall: 131.063, 0.00575693/step, 0.000767591 hours remaining, 243.359375 MB of memory in use. ENERGY: 22320 1580.0473 9633.0843 13470.0493 96.5815 -244906.7117 12490.0639 77.9736 0.0000 16228.9183 -191329.9934 93.2678 -207558.9118 -191215.5537 93.2742 -107.8659 -72.2167 770000.7146 -4.4861 -4.4502 PRESSURE: 22360 -75.0953 -92.9132 -184.729 -94.411 33.1634 87.8446 -167.176 49.4715 54.5698 GPRESSURE: 22360 -7.7086 -32.8896 -189.486 -41.9845 54.6187 78.0144 -90.9158 48.1832 66.3779 PRESSAVG: 22360 -21.6404 -17.6952 -123.532 -19.6822 -11.3155 137.201 -101.982 106.034 6.21008 GPRESSAVG: 22360 -20.152 -11.5781 -127.205 -17.8585 -12.3421 140.913 -96.2645 105.045 6.5791 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 22360 CPU: 131.295, 0.00579044/step Wall: 131.295, 0.00579044/step, 0.00070772 hours remaining, 243.359375 MB of memory in use. ENERGY: 22360 1562.1236 9642.1781 13472.8866 110.1881 -244985.3381 12454.8139 81.1784 0.0000 16320.0024 -191341.9669 93.7913 -207661.9694 -191226.6465 93.4004 4.2126 37.7627 769889.6156 -8.9153 -8.6383 PRESSURE: 22400 -232.973 67.6917 -39.4558 57.1952 -33.586 159.218 -34.7547 115.947 -52.1536 GPRESSURE: 22400 -219.823 77.8067 -22.5711 9.66502 -39.3142 215.078 -75.0196 56.4781 43.4548 PRESSAVG: 22400 -0.40481 -13.108 -74.614 -15.2353 -25.5093 19.7073 -61.3116 -20.3499 -3.91205 GPRESSAVG: 22400 -0.97253 -17.4889 -73.8684 -20.5618 -24.6257 17.9215 -64.8226 -21.0671 -4.17472 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 22400 CPU: 131.526, 0.0057803/step Wall: 131.526, 0.00578029/step, 0.000642255 hours remaining, 243.359375 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: 22400 1563.9858 9718.2495 13468.1062 110.9744 -244777.8024 12293.0074 80.0029 0.0000 16199.5682 -191343.9080 93.0991 -207543.4763 -191229.6134 93.4395 -106.2376 -71.8941 769817.0276 -9.9421 -9.9243 PRESSURE: 22440 93.0405 -9.39685 -81.3059 -33.1347 -181.293 -53.891 -102.815 -87.7272 10.361 GPRESSURE: 22440 157.828 11.8763 -99.5792 29.8724 -133.723 -82.8898 -93.0122 -22.8849 -10.6465 PRESSAVG: 22440 -16.2391 -3.39023 -68.71 -23.4834 8.6367 -0.910087 -78.3287 -37.0438 -4.6125 GPRESSAVG: 22440 -14.0109 -3.30591 -69.0292 -20.5786 8.71472 -0.118689 -77.5877 -36.6158 -6.87338 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 22440 CPU: 131.754, 0.00569802/step Wall: 131.754, 0.00569803/step, 0.000569803 hours remaining, 243.359375 MB of memory in use. ENERGY: 22440 1585.3464 9705.9444 13436.3974 101.4524 -245094.6830 12575.2542 86.0877 0.0000 16267.0144 -191337.1862 93.4868 -207604.2006 -191222.9826 93.3808 -25.9637 4.4860 769577.5653 -4.0716 -4.0565 PRESSURE: 22480 -121.181 61.0387 -71.9305 36.5302 -58.2226 82.2062 -94.7984 58.5008 -129.192 GPRESSURE: 22480 -104.867 42.5325 -44.786 -12.7797 -23.4154 139.349 -55.009 -7.70882 -72.6278 PRESSAVG: 22480 14.7566 0.467198 -28.5145 -26.2547 41.0346 14.6704 -54.1406 -17.4387 -16.0235 GPRESSAVG: 22480 10.2556 -0.147009 -28.7047 -29.142 43.5971 9.94494 -56.5196 -15.8942 -14.9672 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 22480 CPU: 131.985, 0.00575773/step Wall: 131.985, 0.00575773/step, 0.000511798 hours remaining, 243.359375 MB of memory in use. ENERGY: 22480 1595.9982 9625.3679 13497.2874 107.4821 -245007.3473 12466.9540 85.3213 0.0000 16334.0924 -191294.8440 93.8723 -207628.9365 -191177.1490 93.5410 -102.8651 -66.9701 769352.7178 13.2559 12.9619 PRESSURE: 22520 -125.466 -68.8829 12.0499 -74.7178 -45.851 -52.5987 14.8397 -74.8878 272.434 GPRESSURE: 22520 -74.2223 -84.1911 0.736515 -5.24656 -38.209 -8.1238 -37.3113 -89.2947 301.586 PRESSAVG: 22520 -19.8028 -24.9926 -12.8143 -38.2435 7.94836 43.748 -22.6923 32.9584 11.9239 GPRESSAVG: 22520 -16.1901 -21.2458 -13.945 -30.1649 3.86862 45.8292 -21.6349 35.0966 12.486 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 22520 CPU: 132.212, 0.00568401/step Wall: 132.212, 0.00568401/step, 0.00044209 hours remaining, 243.359375 MB of memory in use. ENERGY: 22520 1608.3043 9649.3324 13501.3835 104.2227 -244961.8663 12459.5252 84.4796 0.0000 16280.3232 -191274.2955 93.5632 -207554.6187 -191159.9345 93.6896 33.7056 63.0514 769139.4976 0.0232 0.0549 PRESSURE: 22560 -27.305 -78.2537 -46.0621 -73.3698 70.8785 121.438 11.7301 105.098 189.573 GPRESSURE: 22560 12.2 -93.9105 -47.7162 -45.8402 91.6079 97.4241 -17.5606 53.5982 228.477 PRESSAVG: 22560 -75.2924 -49.7679 -59.9994 -52.1302 84.2725 97.2212 -29.8747 72.5241 -13.8937 GPRESSAVG: 22560 -76.2654 -59.8244 -60.2949 -59.3542 84.9889 97.6901 -29.9649 69.2618 -13.3841 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 22560 CPU: 132.441, 0.00571898/step Wall: 132.441, 0.00571898/step, 0.000381265 hours remaining, 243.359375 MB of memory in use. ENERGY: 22560 1576.2203 9726.9610 13486.7460 107.2634 -244831.9019 12392.7034 82.5137 0.0000 16204.8495 -191254.6446 93.1295 -207459.4942 -191138.6961 93.5813 77.7155 110.7617 769003.4608 -1.6378 -1.5535 PRESSURE: 22600 -272.163 -145.472 -100.012 -116.895 -9.18077 -16.9187 -38.6529 -44.3866 -153.878 GPRESSURE: 22600 -232.009 -113.204 -79.4376 -60.9231 75.5779 -11.4641 -58.3127 -1.97833 -172.299 PRESSAVG: 22600 -92.9634 -46.736 -73.6002 -28.5182 67.9003 31.4313 -6.0067 15.1132 11.0713 GPRESSAVG: 22600 -92.09 -32.9495 -70.2522 -27.3734 69.9087 30.1371 -8.27633 16.9619 8.32858 TIMING: 22600 CPU: 132.67, 0.00573045/step Wall: 132.67, 0.00573045/step, 0.000318358 hours remaining, 243.359375 MB of memory in use. ENERGY: 22600 1596.0876 9708.2835 13493.1913 105.8480 -244706.3112 12198.7579 80.9755 0.0000 16317.8085 -191205.3589 93.7787 -207523.1674 -191089.6238 93.6544 -145.0738 -109.5766 768964.1558 -4.6639 -4.6176 PRESSURE: 22640 91.5834 42.9142 -66.2036 68.3459 184.758 16.7591 -45.458 -24.589 70.6835 GPRESSURE: 22640 106.309 -43.2746 -62.3143 -0.600305 230.886 69.9111 -46.1194 -80.6723 112.777 PRESSAVG: 22640 -53.5812 -51.8314 -111.45 -20.2503 62.3406 84.7818 -71.1685 48.8106 11.2285 GPRESSAVG: 22640 -54.0145 -63.4144 -110.709 -22.0785 60.326 88.8704 -65.5067 44.2768 12.4693 TIMING: 22640 CPU: 132.898, 0.00570188/step Wall: 132.898, 0.00570188/step, 0.000253417 hours remaining, 243.359375 MB of memory in use. ENERGY: 22640 1592.1887 9675.4868 13473.4649 120.3295 -244958.6515 12557.6182 80.3679 0.0000 16277.4661 -191181.7294 93.5468 -207459.1955 -191066.5670 93.8372 115.6749 149.9909 768787.0063 6.6626 6.2603 PRESSURE: 22680 -10.4273 -0.819891 124.164 -13.8841 88.8269 69.202 137.652 52.5127 -124.397 GPRESSURE: 22680 50.3221 41.5175 133.032 -2.61587 95.1445 45.3328 154.95 111.938 -89.3323 PRESSAVG: 22680 -27.4238 -63.1886 -15.9436 -57.9103 -7.51047 66.8062 -6.76511 26.5687 9.32738 GPRESSAVG: 22680 -24.6689 -58.2734 -21.2501 -58.5261 -7.71848 67.5159 -5.55957 27.6915 7.37131 TIMING: 22680 CPU: 133.128, 0.00574352/step Wall: 133.128, 0.00574352/step, 0.000191451 hours remaining, 243.359375 MB of memory in use. ENERGY: 22680 1561.8861 9750.0382 13489.9842 102.6474 -244830.6472 12402.1188 83.9652 0.0000 16290.4041 -191149.6030 93.6212 -207440.0072 -191034.9514 93.9962 -15.3326 18.7114 769559.6774 -8.5356 -8.3387 PRESSURE: 22720 145.009 -54.016 -62.3121 -68.2093 -66.9259 -48.9453 -70.3583 -3.12237 -94.7175 GPRESSURE: 22720 164.329 -132.353 -111.824 -60.3939 21.0584 -19.4462 -7.54486 -32.169 -103.014 PRESSAVG: 22720 -30.5843 34.4629 -47.3805 19.1407 14.0338 10.1429 -42.6347 35.6863 -1.19317 GPRESSAVG: 22720 -33.6968 32.4385 -42.1468 21.7652 15.8624 10.1115 -49.1291 30.0239 -0.141622 TIMING: 22720 CPU: 133.357, 0.00572753/step Wall: 133.357, 0.00572753/step, 0.000127278 hours remaining, 243.359375 MB of memory in use. ENERGY: 22720 1593.0660 9724.0077 13497.1447 98.1348 -244791.2746 12316.1469 88.5615 0.0000 16357.5056 -191116.7074 94.0068 -207474.2129 -191003.9913 94.2626 -5.5447 27.4580 769237.4274 -5.9146 -5.9920 PRESSURE: 22760 -261.497 -100.385 63.8013 -93.6067 155.288 -3.27242 33.5486 58.1138 106.459 GPRESSURE: 22760 -216.115 -65.2961 129.505 -38.9956 180.098 49.8902 -34.4144 15.4475 136.969 PRESSAVG: 22760 -7.71363 25.3487 -41.0198 22.0763 67.0152 -12.9957 -61.5656 43.3599 5.33402 GPRESSAVG: 22760 -6.37884 29.3752 -43.3567 20.9086 66.5685 -12.4025 -56.8083 47.4568 5.22256 TIMING: 22760 CPU: 133.589, 0.00580093/step Wall: 133.589, 0.00580092/step, 6.44547e-05 hours remaining, 243.359375 MB of memory in use. ENERGY: 22760 1623.6043 9697.8287 13470.6357 117.4229 -244815.6029 12335.5465 87.9159 0.0000 16407.6754 -191074.9735 94.2951 -207482.6489 -190955.8370 94.2561 0.0831 33.6508 769468.8401 21.5452 21.8041 PRESSURE: 22800 -136.462 77.9964 -133.365 84.7127 -53.6245 31.329 -143.345 60.6852 140.756 GPRESSURE: 22800 -94.3713 44.5358 -150.362 52.3291 -34.3919 27.409 -141.798 58.5289 179.153 PRESSAVG: 22800 -64.9771 -3.17456 -38.6237 5.50144 40.0415 30.8417 -63.0585 73.6095 -11.1761 GPRESSAVG: 22800 -67.813 -8.36364 -37.6565 4.85088 40.8542 28.6406 -67.4315 75.2072 -8.06075 TIMING: 22800 CPU: 133.819, 0.00576147/step Wall: 133.819, 0.00576148/step, 0 hours remaining, 243.359375 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: 22800 1571.9576 9752.2872 13487.4560 105.4556 -244591.3704 12183.9176 86.9862 0.0000 16353.9879 -191049.3222 93.9866 -207403.3102 -190932.4753 94.1953 -16.4434 16.7966 769571.4204 -12.0372 -11.6732 TCL: Setting parameter langevintemp to 97 TCL: Setting parameter langevinpistontemp to 97 TCL: Running for 600 steps PRESSURE: 22800 -137.781 78.0596 -134.093 84.7759 -53.6402 32.0211 -144.074 61.3777 141.37 GPRESSURE: 22800 -94.4349 44.643 -150.28 52.4363 -33.8622 27.3903 -141.715 58.5106 179.072 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 22800 1571.9576 9752.2872 13487.4560 105.4556 -244591.3701 12183.9176 86.9862 0.0000 16353.5643 -191049.7456 93.9842 -207403.3099 -190935.9334 93.9842 -16.6838 16.9249 769571.4204 -16.6838 16.9249 PRESSURE: 22840 102.51 -31.7378 -52.0386 -32.628 165.225 52.2601 -11.8479 39.4982 -89.9323 GPRESSURE: 22840 139.024 39.9965 -54.5679 20.4634 225.627 62.7644 -19.6926 34.4886 -80.7006 PRESSAVG: 22840 6.48939 14.3095 -26.8768 14.6241 -34.4572 35.521 -15.4794 51.0348 -5.89844 GPRESSAVG: 22840 6.53417 15.5002 -22.9258 15.9154 -35.3685 36.2885 -19.2822 48.0976 -5.15726 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 22840 CPU: 134.064, 0.00579362/step Wall: 134.064, 0.00579362/step, 0.000901229 hours remaining, 243.359375 MB of memory in use. ENERGY: 22840 1547.4027 9762.9652 13486.0144 104.2465 -245026.6477 12573.9283 88.0677 0.0000 16429.9522 -191034.0706 94.4232 -207464.0228 -190917.0380 94.2283 59.2678 94.6502 768937.4627 -11.2888 -11.3305 PRESSURE: 22880 -65.7867 181.79 -11.6214 179.58 11.0486 83.4862 79.2207 38.2265 34.8402 GPRESSURE: 22880 2.97768 95.9465 -20.3299 114.357 50.7532 91.026 79.5357 17.6327 27.5904 PRESSAVG: 22880 9.32064 -15.7567 -81.0058 -11.9669 -13.362 32.5463 -15.3923 -3.08582 6.76067 GPRESSAVG: 22880 10.3899 -17.2524 -87.4333 -11.1732 -11.7637 31.3391 -12.9341 -0.738964 3.846 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 22880 CPU: 134.298, 0.00585807/step Wall: 134.298, 0.00585806/step, 0.000846164 hours remaining, 243.359375 MB of memory in use. ENERGY: 22880 1563.3385 9739.1863 13474.3291 100.7630 -244738.8137 12281.8329 84.0135 0.0000 16466.5091 -191028.8412 94.6333 -207495.3503 -190916.2723 94.4078 -6.6326 27.1071 769953.5068 0.9064 0.8241 PRESSURE: 22920 -31.3983 -95.8614 -167.615 -89.705 66.1847 156.939 -81.9973 102.617 121.13 GPRESSURE: 22920 8.28917 -5.81188 -176.805 -40.2879 117.561 178.202 -74.6338 117.214 123.032 PRESSAVG: 22920 -79.9001 12.7307 -71.1449 10.684 40.6462 40.2882 22.9135 -8.58127 22.8882 GPRESSAVG: 22920 -79.5349 10.9979 -68.8443 13.6773 41.7712 40.4607 29.0536 -5.21346 22.3604 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 22920 CPU: 134.53, 0.00580319/step Wall: 134.53, 0.00580319/step, 0.000773759 hours remaining, 243.359375 MB of memory in use. ENERGY: 22920 1582.7503 9719.9234 13463.5922 112.6247 -244927.7219 12503.6659 85.2359 0.0000 16417.5629 -191042.3665 94.3520 -207459.9294 -190926.6935 94.4577 51.9723 82.9607 769172.6511 -5.4552 -5.1344 PRESSURE: 22960 -51.2723 -19.9732 -75.1965 9.68682 -140.728 -35.8084 -22.2852 -88.3991 24.9643 GPRESSURE: 22960 4.99847 -67.8368 -70.792 -45.6129 -122.171 -27.3633 13.2214 -34.3033 40.9933 PRESSAVG: 22960 -28.4678 -42.4591 -134.083 -25.0768 22.4849 111.563 -63.9722 51.7113 -6.03441 GPRESSAVG: 22960 -25.0624 -42.0291 -133.103 -28.4673 22.8537 110.082 -64.9902 46.3171 -9.09442 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 22960 CPU: 134.759, 0.00571767/step Wall: 134.759, 0.00571767/step, 0.000698826 hours remaining, 243.359375 MB of memory in use. ENERGY: 22960 1579.7624 9750.1758 13486.4647 97.2616 -244686.6738 12298.9005 81.3155 0.0000 16368.7395 -191024.0538 94.0714 -207392.7933 -190906.6223 94.2817 -55.6788 -25.3930 769812.2397 -4.0058 -3.7677 WRITING COORDINATES TO DCD FILE Annealing.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: 23000 -191.392 -47.7862 -119.294 -8.92403 -29.0189 61.2946 -140.568 46.0333 -68.32 GPRESSURE: 23000 -133.441 -14.5458 -135.083 -34.922 -5.8129 60.4393 -99.5499 49.2284 -42.3432 PRESSAVG: 23000 -4.41532 -59.9599 -24.9774 -22.0633 45.6021 38.4684 -10.566 1.33305 -8.9021 GPRESSAVG: 23000 -7.96879 -55.8287 -25.0462 -24.1951 41.3345 42.028 -15.5533 4.48173 -1.19881 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 23000 CPU: 135.039, 0.00701266/step Wall: 135.039, 0.00701265/step, 0.000779183 hours remaining, 243.320312 MB of memory in use. ENERGY: 23000 1590.1381 9679.2982 13434.3217 110.1817 -244674.3586 12363.2645 82.8451 0.0000 16442.7837 -190971.5257 94.4969 -207414.3094 -190853.4691 94.5148 -96.2437 -60.5324 769912.7618 10.7616 10.7223 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23000 PRESSURE: 23040 -89.5867 119.447 169.536 137.968 -1.15296 99.0142 125.333 100.597 58.7584 GPRESSURE: 23040 -51.1189 106.269 146.866 102.306 -12.2709 65.3311 25.7651 66.0859 120.497 PRESSAVG: 23040 -53.3264 -34.6724 39.8641 -7.1131 70.0243 -29.7812 5.82921 -33.7665 13.5739 GPRESSAVG: 23040 -54.6834 -37.1174 39.1645 -8.72346 73.608 -33.3775 10.0907 -30.4871 10.3733 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 23040 CPU: 135.266, 0.00567562/step Wall: 135.266, 0.00567562/step, 0.000567562 hours remaining, 243.359375 MB of memory in use. ENERGY: 23040 1608.6455 9740.5879 13485.0655 98.2048 -244960.4914 12510.8411 81.1075 0.0000 16495.7067 -190940.3323 94.8011 -207436.0391 -190822.1014 94.5717 -10.6604 19.0358 769387.4880 10.0906 9.7660 PRESSURE: 23080 48.6005 31.4662 -133.557 21.4915 -115.538 -64.6179 -182.937 -8.98908 54.2596 GPRESSURE: 23080 58.4553 16.3973 -79.4606 71.6135 -45.8056 -37.3487 -118.327 36.4331 79.6029 PRESSAVG: 23080 23.0577 4.74768 18.1421 6.49812 8.09309 23.8571 -32.4089 60.2449 -7.0726 GPRESSAVG: 23080 24.0535 4.23815 21.2985 10.241 7.44686 23.5506 -33.2041 57.5217 -6.87172 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 23080 CPU: 135.495, 0.00572274/step Wall: 135.495, 0.00572274/step, 0.000508688 hours remaining, 243.359375 MB of memory in use. ENERGY: 23080 1569.6414 9708.9536 13482.1624 105.2921 -244691.1462 12316.0722 82.1451 0.0000 16472.7452 -190954.1343 94.6691 -207426.8795 -190835.9129 94.7030 -4.2260 30.7509 769977.3352 8.0261 8.2095 PRESSURE: 23120 -62.657 63.4613 214.213 49.1951 30.7158 119.147 145.503 161.742 -193.781 GPRESSURE: 23120 9.591 86.0243 214.698 -4.19263 15.3145 149.627 79.8362 73.5428 -139.791 PRESSAVG: 23120 0.905688 8.04952 49.6658 -5.03578 7.24441 38.0974 -2.06622 90.6645 4.76276 GPRESSAVG: 23120 3.34864 8.75278 48.0388 -2.67383 5.49912 42.187 -2.8354 86.2161 3.99631 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 23120 CPU: 135.726, 0.00575692/step Wall: 135.726, 0.00575692/step, 0.00044776 hours remaining, 243.359375 MB of memory in use. ENERGY: 23120 1574.2774 9728.8184 13462.3493 114.5859 -244753.6190 12341.3613 83.7404 0.0000 16498.1826 -190950.3036 94.8153 -207448.4862 -190834.5128 94.6576 -75.2406 -38.2951 769330.0406 4.3043 4.2814 PRESSURE: 23160 -243.49 -43.7397 -65.3894 -39.8389 23.5987 -5.87052 -106.39 -22.5325 228.68 GPRESSURE: 23160 -182.856 -15.8415 -93.5809 -44.4034 97.9247 8.42266 -133.548 32.7121 194.74 PRESSAVG: 23160 -79.3597 -11.5037 -47.3489 -16.7345 51.0709 -32.885 -108.285 -20.0709 14.6796 GPRESSAVG: 23160 -80.2822 -7.88811 -51.1706 -23.05 51.5771 -36.592 -101.423 -8.66269 14.3112 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 23160 CPU: 135.955, 0.0057289/step Wall: 135.955, 0.0057289/step, 0.000381926 hours remaining, 243.359375 MB of memory in use. ENERGY: 23160 1592.7966 9681.9777 13421.4459 114.0867 -244670.5512 12301.6629 85.6022 0.0000 16534.4830 -190938.4964 95.0239 -207472.9794 -190820.3962 94.6510 2.9297 36.6029 769707.5845 -4.5364 -4.7979 PRESSURE: 23200 -35.3234 -65.4017 45.2991 -51.2732 65.202 150.635 52.769 125.967 75.1766 GPRESSURE: 23200 14.7663 -73.6584 69.5043 -34.9836 129.051 120.377 14.4384 148.945 67.8451 PRESSAVG: 23200 -52.1424 -64.2534 27.6181 -54.8511 0.526493 86.6656 9.20754 67.6388 -4.93315 GPRESSAVG: 23200 -51.7977 -70.4193 28.205 -49.1867 1.83641 89.0239 5.32227 58.9084 -5.50222 TIMING: 23200 CPU: 136.186, 0.00577124/step Wall: 136.186, 0.00577124/step, 0.000320624 hours remaining, 243.359375 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: 23200 1587.5108 9749.4767 13469.6158 114.3740 -244724.7138 12376.9429 86.7856 0.0000 16416.2247 -190923.7832 94.3443 -207340.0080 -190808.0656 94.7785 35.0184 70.5540 769533.3248 -18.8497 -18.4878 PRESSURE: 23240 -260.154 3.59737 -205.963 29.4588 -220.653 -31.5347 -144.949 -83.2008 -274.131 GPRESSURE: 23240 -210.302 61.0074 -208.765 -27.0928 -166.673 -1.86994 -94.482 -97.0209 -273.874 PRESSAVG: 23240 -54.5979 -14.9716 -42.5459 9.2666 40.271 56.5257 -8.29247 14.8403 -26.0707 GPRESSAVG: 23240 -56.0775 -11.263 -42.8294 7.46921 37.6411 48.2271 -9.98077 19.941 -22.9036 TIMING: 23240 CPU: 136.415, 0.00572891/step Wall: 136.415, 0.0057289/step, 0.000254618 hours remaining, 243.359375 MB of memory in use. ENERGY: 23240 1550.1672 9737.9485 13469.2009 104.4136 -244782.1119 12353.0866 85.2927 0.0000 16552.1882 -190929.8140 95.1257 -207482.0022 -190813.0324 94.8004 -251.6459 -216.9499 769687.8278 -13.4658 -13.7800 PRESSURE: 23280 -48.76 -12.0047 4.73705 7.26438 47.1927 46.1722 109.655 16.9004 16.1192 GPRESSURE: 23280 4.11665 45.9001 -8.06383 14.9686 56.8776 23.1162 37.2808 72.4434 52.6592 PRESSAVG: 23280 -37.1501 -40.3777 -149 -20.2055 57.905 21.9349 -59.2397 -19.727 34.1694 GPRESSAVG: 23280 -34.402 -40.4098 -150.457 -20.1984 58.2127 31.7246 -54.9717 -25.1839 31.1248 TIMING: 23280 CPU: 136.645, 0.0057673/step Wall: 136.645, 0.0057673/step, 0.000192243 hours remaining, 243.359375 MB of memory in use. ENERGY: 23280 1569.2026 9709.7564 13487.3020 108.4861 -244771.0661 12426.3447 84.5351 0.0000 16460.7951 -190924.6441 94.6004 -207385.4392 -190808.1116 94.8249 4.8506 37.8845 769989.3308 18.3081 18.3118 PRESSURE: 23320 -69.6354 30.5011 -240.089 52.1911 64.075 -71.7025 -156.279 -67.8331 272.292 GPRESSURE: 23320 -64.7851 -16.332 -220.45 91.0724 117.019 -39.5864 -164.034 21.7508 310.585 PRESSAVG: 23320 -47.4386 -9.63252 -111.652 15.0029 26.6928 94.0388 -17.5145 82.2272 10.8276 GPRESSAVG: 23320 -48.0034 -6.6138 -105.376 13.4535 26.6966 93.9706 -21.8812 81.3496 11.2536 TIMING: 23320 CPU: 136.877, 0.00578058/step Wall: 136.877, 0.00578058/step, 0.000128457 hours remaining, 243.359375 MB of memory in use. ENERGY: 23320 1549.7279 9758.0949 13476.5763 110.0487 -244850.4146 12404.5209 88.0801 0.0000 16491.3455 -190972.0203 94.7760 -207463.3659 -190854.0482 94.6856 88.9105 120.9394 769711.9360 -3.3061 -3.3511 PRESSURE: 23360 95.6868 -28.3698 -33.6102 -21.3818 92.3711 67.7384 33.7677 96.7417 4.21365 GPRESSURE: 23360 139.113 -1.56611 -52.6004 -4.00842 145.935 25.6936 77.9461 105.3 10.9419 PRESSAVG: 23360 -1.25399 -3.64642 -73.3981 12.8122 14.7281 -18.8318 2.16268 -2.54218 14.6984 GPRESSAVG: 23360 -2.13894 -6.61753 -72.5082 14.9627 16.599 -20.0948 -4.34724 -5.43074 13.8101 TIMING: 23360 CPU: 137.109, 0.00580474/step Wall: 137.109, 0.00580474/step, 6.44971e-05 hours remaining, 243.359375 MB of memory in use. ENERGY: 23360 1557.9172 9659.5047 13471.9939 103.3124 -244887.7003 12505.1521 89.5328 0.0000 16565.6446 -190934.6426 95.2030 -207500.2872 -190813.8520 94.7911 64.0905 98.6632 769123.1818 9.3908 9.4234 PRESSURE: 23400 -75.9929 17.6703 31.7955 29.6444 155.286 -116.56 34.5428 -57.337 34.9733 GPRESSURE: 23400 -60.0747 5.17715 39.9357 15.6912 165.974 -93.4175 -20.9555 -79.5998 112.396 PRESSAVG: 23400 -44.6937 14.0306 -29.9299 20.3524 32.3618 6.93538 11.0545 54.3736 2.30339 GPRESSAVG: 23400 -46.812 16.9209 -33.9996 19.1127 32.3502 2.75393 15.9081 59.3517 4.36589 TIMING: 23400 CPU: 137.34, 0.00578198/step Wall: 137.34, 0.00578198/step, 0 hours remaining, 243.359375 MB of memory in use. ENERGY: 23400 1580.6346 9780.5571 13455.2692 104.2975 -244773.5534 12424.7291 84.4196 0.0000 16423.1597 -190920.4867 94.3841 -207343.6464 -190805.1808 94.8338 38.0889 72.7652 769434.3896 -3.3428 -3.3653 TCL: Setting parameter langevintemp to 98 TCL: Setting parameter langevinpistontemp to 98 TCL: Running for 600 steps PRESSURE: 23400 -77.889 18.3495 32.03 30.3238 155.596 -118.172 34.7771 -58.9492 36.1797 GPRESSURE: 23400 -60.3827 5.15006 39.7017 15.6642 165.854 -93.2707 -21.1895 -79.4533 112.399 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 23400 1580.6346 9780.5571 13455.2692 104.2975 -244773.5539 12424.7291 84.4196 0.0000 16422.7336 -190920.9133 94.3817 -207343.6469 -190804.2812 94.3817 37.9621 72.6233 769434.3896 37.9621 72.6233 PRESSURE: 23440 76.9049 8.89762 -179.835 22.6604 41.0741 -25.7685 -200.402 43.3557 174.587 GPRESSURE: 23440 121.9 7.95434 -171.217 14.03 102.629 -54.0283 -156.498 159.544 166.819 PRESSAVG: 23440 -15.8091 6.42727 -123.53 17.454 38.4639 -32.8218 -140.008 30.7556 1.44523 GPRESSAVG: 23440 -13.5106 0.207831 -122.372 16.4586 38.2954 -29.3197 -136.358 28.4429 -0.787205 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 23440 CPU: 137.585, 0.00581311/step Wall: 137.585, 0.00581311/step, 0.000904262 hours remaining, 243.359375 MB of memory in use. ENERGY: 23440 1572.2460 9757.0467 13481.5387 109.6266 -245163.8951 12716.6149 82.9415 0.0000 16536.7945 -190907.0861 95.0372 -207443.8806 -190788.9462 94.9090 97.5219 130.4493 768633.4405 8.0334 7.9992 PRESSURE: 23480 -104.083 47.077 83.2198 45.8554 -19.7449 39.3731 58.2267 88.2023 183.481 GPRESSURE: 23480 -71.6282 55.9073 68.6121 66.2991 -1.6138 29.7046 -35.4036 107.545 235.443 PRESSAVG: 23480 -7.33045 31.5004 -79.7035 47.1755 19.6711 26.2168 -103.176 89.5798 9.24521 GPRESSAVG: 23480 -11.4761 36.4448 -82.216 47.4243 21.6258 24.1929 -105.029 87.205 11.4717 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 23480 CPU: 137.816, 0.00576441/step Wall: 137.816, 0.00576441/step, 0.000832637 hours remaining, 243.359375 MB of memory in use. ENERGY: 23480 1568.7570 9732.5708 13469.9996 112.5548 -244926.3719 12494.0186 86.0335 0.0000 16580.0471 -190882.3906 95.2858 -207462.4377 -190766.0740 94.9978 19.8844 54.0669 769103.0282 7.1953 7.2071 PRESSURE: 23520 -35.0802 -42.806 -12.4594 -77.1109 52.3776 72.7745 4.52017 89.7947 -0.738964 GPRESSURE: 23520 22.0737 -8.48375 -3.33571 -95.1158 90.958 89.1781 -8.53348 44.4718 12.6647 PRESSAVG: 23520 -45.6586 12.1073 -55.9193 -7.54217 34.4625 -25.606 -59.3621 7.61975 -12.6675 GPRESSAVG: 23520 -40.2335 11.8725 -55.3383 -7.04738 30.3823 -28.6046 -58.6627 18.0842 -14.0001 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 23520 CPU: 138.049, 0.00583091/step Wall: 138.049, 0.00583091/step, 0.000777455 hours remaining, 243.359375 MB of memory in use. ENERGY: 23520 1569.5873 9673.9428 13439.2865 107.1933 -244860.9744 12575.7238 85.7737 0.0000 16544.8066 -190864.6603 95.0832 -207409.4669 -190749.5874 95.0820 5.5195 41.8988 769221.2942 -7.9545 -7.9504 PRESSURE: 23560 -82.7247 28.4412 13.2692 -26.1655 160.415 -107.062 42.6602 -123.891 -211.463 GPRESSURE: 23560 11.3039 -46.9369 -0.0122502 -28.0447 162.295 -105.151 48.0818 -86.9576 -209.94 PRESSAVG: 23560 -16.6393 25.9379 -48.625 -20.6759 37.2291 67.9467 -20.3794 64.0999 1.80588 GPRESSAVG: 23560 -18.8582 23.7532 -48.4364 -20.1751 37.3247 71.3163 -18.8119 56.0899 4.2805 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 23560 CPU: 138.279, 0.00575955/step Wall: 138.279, 0.00575955/step, 0.000703945 hours remaining, 243.359375 MB of memory in use. ENERGY: 23560 1582.1530 9750.4875 13489.4117 106.3675 -244888.4473 12493.7777 86.4374 0.0000 16532.3369 -190847.4757 95.0116 -207379.8126 -190731.0728 95.0944 -44.5908 -12.1137 769586.3771 7.4652 7.5823 PRESSURE: 23600 -109.792 54.0621 -157.777 20.4067 -160.84 96.3109 -135.134 44.0192 -104.09 GPRESSURE: 23600 -116.821 41.9816 -206.516 48.1999 -98.7881 123.146 -126.977 -2.41631 -50.9261 PRESSAVG: 23600 -61.8853 9.26445 -44.9759 -33.7802 80.6728 58.0326 -20.963 22.9837 26.8533 GPRESSAVG: 23600 -61.6752 6.49907 -44.2297 -28.9013 81.5278 59.3188 -20.6713 20.8596 25.6495 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 23600 CPU: 138.511, 0.00580332/step Wall: 138.511, 0.00580332/step, 0.000644814 hours remaining, 243.359375 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: 23600 1569.8103 9806.3445 13460.4043 106.2183 -244808.7191 12372.0373 84.8230 0.0000 16558.6183 -190850.4631 95.1626 -207409.0814 -190732.2476 95.1475 -124.9072 -88.8451 769938.4993 15.2136 15.1674 PRESSURE: 23640 -158.395 -12.132 23.5572 -23.4152 -58.8258 98.8487 36.7417 68.1497 -37.1592 GPRESSURE: 23640 -113.506 39.8782 15.628 -50.1828 -28.9653 128.426 1.18263 53.5239 1.13162 PRESSAVG: 23640 -72.8789 -13.479 -13.4453 -34.9417 63.4738 76.4603 9.72081 28.0017 -1.30016 GPRESSAVG: 23640 -75.9963 -13.6418 -11.4273 -40.6541 65.8856 75.1519 -0.684836 28.2642 -0.412392 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 23640 CPU: 138.745, 0.00584647/step Wall: 138.745, 0.00584646/step, 0.000584646 hours remaining, 243.359375 MB of memory in use. ENERGY: 23640 1563.8113 9757.3025 13425.2926 111.1873 -244795.8651 12410.7637 85.3884 0.0000 16618.0033 -190824.1161 95.5039 -207442.1194 -190705.2508 95.4555 -84.7932 -47.1131 769657.1580 -3.5684 -3.5077 PRESSURE: 23680 253.454 -94.2792 100.553 -75.491 144.25 51.6711 91.1912 68.3452 52.8446 GPRESSURE: 23680 283.359 -45.1706 113.685 -97.258 190.523 60.7905 69.8875 93.3966 67.8367 PRESSAVG: 23680 -54.0564 -19.9451 -23.0236 -17.7622 90.4171 56.7858 -21.9469 47.0065 -16.7255 GPRESSAVG: 23680 -49.2101 -9.35282 -25.575 -18.9983 87.0273 55.7918 -12.4147 51.2014 -18.4324 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 23680 CPU: 138.976, 0.00578013/step Wall: 138.976, 0.00578013/step, 0.00051379 hours remaining, 243.316406 MB of memory in use. ENERGY: 23680 1553.1435 9704.5639 13490.2765 97.8166 -245037.0340 12733.8029 84.1541 0.0000 16580.5805 -190792.6961 95.2888 -207373.2766 -190675.0428 95.2281 150.1830 180.5729 769258.1254 6.5450 6.4616 PRESSURE: 23720 -185.753 -14.3025 50.6902 6.68695 -43.6727 118.263 57.3998 135.657 -90.1192 GPRESSURE: 23720 -149.789 -14.6779 59.1369 12.7465 -16.5145 98.0313 34.6587 100.291 -48.6175 PRESSAVG: 23720 -64.9873 4.22397 61.4158 28.8712 74.8408 92.2602 57.0186 112.588 4.74524 GPRESSAVG: 23720 -67.0062 -0.987931 64.6371 31.9184 75.8364 91.6359 53.0132 107.615 6.5686 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 23720 CPU: 139.21, 0.0058392/step Wall: 139.21, 0.0058392/step, 0.00045416 hours remaining, 243.359375 MB of memory in use. ENERGY: 23720 1609.9395 9721.1868 13490.5373 114.6543 -244730.6657 12383.6282 83.5216 0.0000 16536.7200 -190790.4780 95.0368 -207327.1980 -190675.7409 95.3084 -106.5150 -71.6405 769626.4139 4.8662 5.1329 PRESSURE: 23760 -177.882 42.1322 -284.43 42.184 -122.756 -97.9798 -228.373 -56.9744 -257.156 GPRESSURE: 23760 -186.262 -17.7408 -311.348 64.4937 -75.2336 -95.2586 -208.855 -61.7788 -204.247 PRESSAVG: 23760 0.556152 -11.6382 -133.89 -4.43597 5.85862 -4.40992 -99.7794 24.3077 -28.6095 GPRESSAVG: 23760 0.832963 -13.914 -137.443 -3.54297 6.17891 1.06022 -94.1804 24.3465 -29.8032 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 23760 CPU: 139.442, 0.00580168/step Wall: 139.442, 0.00580168/step, 0.000386779 hours remaining, 243.359375 MB of memory in use. ENERGY: 23760 1589.3563 9774.4849 13515.3973 100.1402 -244733.9725 12328.5829 86.1192 0.0000 16574.2703 -190765.6213 95.2526 -207339.8917 -190648.7315 95.3490 -185.9314 -155.2476 769928.1126 -7.3982 -7.5971 PRESSURE: 23800 32.1697 143.945 -102.144 127.726 140.691 136.412 -69.4953 180.011 77.9695 GPRESSURE: 23800 72.6907 226.341 -59.7748 146.811 189.028 101.99 -105.313 205.186 101.464 PRESSAVG: 23800 -51.3455 75.4306 -133.299 69.7255 95.4135 -0.230916 -82.2378 46.8644 11.144 GPRESSAVG: 23800 -51.6249 79.8005 -129.903 68.4741 95.7791 -1.88936 -84.9194 52.4582 11.6614 TIMING: 23800 CPU: 139.673, 0.00577566/step Wall: 139.673, 0.00577566/step, 0.00032087 hours remaining, 243.359375 MB of memory in use. ENERGY: 23800 1573.4526 9779.6110 13486.4837 102.7883 -244778.9976 12489.9186 80.4235 0.0000 16531.1281 -190735.1919 95.0046 -207266.3200 -190618.3084 95.4992 83.6101 121.0608 768860.3637 18.4040 18.6052 PRESSURE: 23840 24.4244 -7.77364 -150.772 -27.5154 -23.4885 88.4121 -129.903 114.294 -168.008 GPRESSURE: 23840 33.0502 -55.6355 -149.504 -112.772 14.0424 118.886 -148.79 106.05 -122.089 PRESSAVG: 23840 -45.1074 13.146 -136.512 -7.55748 65.4503 93.7414 -116.112 129.766 -16.3856 GPRESSAVG: 23840 -42.2997 13.5834 -138.709 -6.43543 63.7893 90.421 -117.63 128.224 -17.0643 TIMING: 23840 CPU: 139.905, 0.00580571/step Wall: 139.905, 0.00580571/step, 0.000258032 hours remaining, 243.359375 MB of memory in use. ENERGY: 23840 1565.8490 9760.2304 13479.3504 100.9888 -244733.1027 12377.2206 81.7410 0.0000 16634.3421 -190733.3805 95.5978 -207367.7226 -190611.3678 95.3144 -55.6908 -24.9987 768766.7758 1.3191 1.4751 PRESSURE: 23880 -33.6598 20.6501 27.5766 1.3311 252.539 207.499 38.4958 195.7 31.6293 GPRESSURE: 23880 9.60311 34.4674 -5.18148 66.6799 321.443 200.2 25.3757 116.073 21.5705 PRESSAVG: 23880 -9.09238 -17.5577 -122.566 -40.9967 37.2063 127.145 -105.3 131.777 2.67895 GPRESSAVG: 23880 -11.7868 -23.1828 -121.898 -38.9815 37.6307 129.643 -101.349 128.114 4.52679 TIMING: 23880 CPU: 140.137, 0.00577868/step Wall: 140.137, 0.00577868/step, 0.000192623 hours remaining, 243.359375 MB of memory in use. ENERGY: 23880 1586.1986 9778.9415 13455.1740 106.5881 -244792.6186 12443.9572 84.5794 0.0000 16628.1789 -190709.0010 95.5624 -207337.1799 -190592.6027 95.4843 83.5029 117.5388 768350.1026 10.2643 10.1236 PRESSURE: 23920 -99.5801 53.7714 -84.6501 49.7158 -237.944 -47.4328 -89.3061 -70.497 -183.01 GPRESSURE: 23920 -50.8338 9.97017 -76.5425 69.4112 -174.833 -66.8816 -99.9691 -16.8858 -198.016 PRESSAVG: 23920 -78.0288 15.5013 -64.9358 6.48324 84.9596 56.747 -59.218 36.8861 -4.58138 GPRESSAVG: 23920 -77.5571 16.3124 -68.3399 2.60059 85.9971 54.2654 -60.8916 35.8731 -5.15127 TIMING: 23920 CPU: 140.368, 0.00577822/step Wall: 140.368, 0.00577822/step, 0.000128405 hours remaining, 243.359375 MB of memory in use. ENERGY: 23920 1593.1404 9778.4465 13469.4431 114.9881 -244639.3683 12311.5416 83.8675 0.0000 16596.8948 -190691.0462 95.3826 -207287.9411 -190576.8786 95.6508 -173.5114 -141.2276 769573.3154 0.7831 1.0963 PRESSURE: 23960 -123.806 -55.6949 -5.43301 -38.4477 53.5341 203.994 -48.9701 204.852 145.421 GPRESSURE: 23960 -42.7536 -10.3997 -26.1744 75.1395 107.179 189.95 -84.7914 182.882 117.563 PRESSAVG: 23960 -55.0388 23.4754 -53.9297 34.5598 39.1207 82.8469 -78.2032 68.3502 -2.05883 GPRESSAVG: 23960 -52.9149 25.6402 -50.1981 39.6417 38.9391 84.3616 -79.8314 72.074 -4.615 TIMING: 23960 CPU: 140.599, 0.00578674/step Wall: 140.599, 0.00578674/step, 6.42971e-05 hours remaining, 243.359375 MB of memory in use. ENERGY: 23960 1539.2892 9775.0893 13492.7219 106.6403 -244813.5484 12551.8326 80.6842 0.0000 16602.2853 -190665.0056 95.4136 -207267.2908 -190552.1255 95.7356 25.0498 60.6629 768909.6176 -5.9923 -6.1969 PRESSURE: 24000 -113.167 54.0032 40.1938 78.0631 -11.1024 -17.523 -28.1823 -2.19808 -72.9132 GPRESSURE: 24000 -89.8526 31.273 59.8921 28.7097 20.2244 -25.9489 -23.9257 -40.2814 -29.0772 PRESSAVG: 24000 -74.4373 22.2656 -15.3267 39.1033 36.3817 63.8245 -73.4821 71.639 5.01438 GPRESSAVG: 24000 -74.7228 21.603 -16.9219 36.3228 36.158 62.5565 -68.159 72.5805 6.86116 TIMING: 24000 CPU: 140.831, 0.00579726/step Wall: 140.831, 0.00579726/step, 0 hours remaining, 243.359375 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: 24000 1580.7233 9789.1684 13449.7817 113.0581 -244535.2949 12267.6765 84.3968 0.0000 16570.1498 -190680.3403 95.2289 -207250.4901 -190564.1136 95.4972 -65.7276 -32.9018 769458.3850 -11.0138 -10.5679 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24000 WRITING COORDINATES TO DCD FILE Annealing.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 TCL: Setting parameter langevintemp to 99 TCL: Setting parameter langevinpistontemp to 99 TCL: Running for 600 steps PRESSURE: 24000 -113.594 53.6776 39.7999 77.7376 -11.3604 -17.987 -28.576 -2.66204 -72.7742 GPRESSURE: 24000 -89.9805 31.2749 59.8546 28.7117 20.3665 -25.9723 -23.963 -40.3047 -29.086 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 24000 1580.7233 9789.1684 13449.7817 113.0581 -244535.2949 12267.6765 84.3968 0.0000 16569.7213 -190680.7688 95.2264 -207250.4901 -190565.0344 95.2264 -65.9094 -32.9000 769458.3850 -65.9094 -32.9000 PRESSURE: 24040 -111.738 -63.1719 -55.5656 -37.4662 -68.6929 -64.8984 -135.009 -30.3204 -43.2552 GPRESSURE: 24040 -27.5071 -41.549 -69.4726 12.1364 -57.0579 -41.2129 -75.0177 -27.8189 -49.7996 PRESSAVG: 24040 -24.7151 -2.87419 72.3764 24.6178 68.6124 21.3935 -4.69111 49.8776 -4.15961 GPRESSAVG: 24040 -27.2892 -4.49469 74.6948 20.8891 68.4027 24.8373 -16.1988 50.3403 -1.55857 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24040 CPU: 141.109, 0.00577607/step Wall: 141.109, 0.00577607/step, 0.0008985 hours remaining, 243.359375 MB of memory in use. ENERGY: 24040 1596.8688 9797.8436 13475.8396 102.6775 -244701.4710 12321.3144 90.0106 0.0000 16629.6336 -190687.2830 95.5707 -207316.9165 -190571.5006 95.6940 -74.5622 -44.7882 768731.0672 13.2459 13.1850 PRESSURE: 24080 -142.438 6.49486 134.199 40.7902 -266.308 -55.9565 94.223 -30.7818 0.650028 GPRESSURE: 24080 -146.123 -8.0198 125.722 14.7336 -179.361 -49.0441 68.5431 22.7493 27.3488 PRESSAVG: 24080 -29.0941 -10.1233 14.1494 20.3432 59.0766 14.9953 -51.5847 46.0457 0.13516 GPRESSAVG: 24080 -30.4005 -2.21859 11.065 20.203 61.4503 12.6348 -47.0637 46.497 0.838599 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24080 CPU: 141.341, 0.00579953/step Wall: 141.341, 0.00579953/step, 0.000837709 hours remaining, 243.320312 MB of memory in use. ENERGY: 24080 1567.0619 9734.6387 13486.1547 106.9837 -244798.1731 12463.5723 84.6838 0.0000 16735.8289 -190619.2490 96.1810 -207355.0779 -190502.0934 95.7336 -136.0318 -99.3784 769220.7884 10.0392 10.6295 PRESSURE: 24120 55.144 -64.6208 -47.4058 -33.9273 -24.2485 173.929 -61.4959 158.164 -251.836 GPRESSURE: 24120 51.4192 -58.4348 14.0928 28.5645 11.2136 174.766 -55.9924 99.9306 -182.797 PRESSAVG: 24120 -6.36041 -21.6087 -44.8001 14.1866 11.9852 -4.00768 -73.6589 0.805005 -15.83 GPRESSAVG: 24120 -6.86054 -26.0164 -43.8941 21.6485 12.5493 -1.94897 -69.4694 -3.50552 -16.288 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24120 CPU: 141.572, 0.0057743/step Wall: 141.572, 0.0057743/step, 0.000769907 hours remaining, 243.320312 MB of memory in use. ENERGY: 24120 1578.6853 9734.0011 13473.9298 104.5042 -244492.0832 12157.9958 85.4730 0.0000 16770.1084 -190587.3855 96.3780 -207357.4939 -190466.9727 95.8650 -73.6467 -40.0546 769477.6879 -3.4017 -3.5331 PRESSURE: 24160 98.9675 -70.8459 -155.415 -54.6874 171.894 6.3809 -156.713 -18.5447 -220.27 GPRESSURE: 24160 126.634 -43.8704 -188.329 -191.779 202.594 -20.6605 -141.122 -12.9895 -159.895 PRESSAVG: 24160 -23.2293 -23.0708 -92.0098 3.58661 12.4781 62.102 -93.484 37.872 0.0282838 GPRESSAVG: 24160 -17.0715 -23.3482 -91.3888 2.16076 9.71909 61.1255 -95.2981 47.7692 -3.26558 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24160 CPU: 141.803, 0.00577741/step Wall: 141.803, 0.00577741/step, 0.000706128 hours remaining, 243.320312 MB of memory in use. ENERGY: 24160 1588.3458 9778.5362 13480.1577 102.0673 -244772.9290 12451.4710 83.7918 0.0000 16758.2263 -190530.3329 96.3098 -207288.5592 -190411.6263 96.0208 16.8640 56.4443 768334.3839 -3.5743 -3.5393 PRESSURE: 24200 -56.664 -66.271 -46.6847 -77.17 19.168 87.107 -66.2431 78.2391 -227.937 GPRESSURE: 24200 -35.0853 -72.9389 -56.2619 -48.845 47.5201 73.9432 -93.2093 116.116 -179.782 PRESSAVG: 24200 -37.8009 -59.619 -98.809 -59.5074 41.0606 41.0258 -108.003 29.991 -4.16969 GPRESSAVG: 24200 -41.6783 -61.7107 -98.1453 -64.9235 41.877 40.4365 -110.097 28.1426 -1.63811 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24200 CPU: 142.034, 0.00577213/step Wall: 142.034, 0.00577213/step, 0.000641348 hours remaining, 243.359375 MB of memory in use. ENERGY: 24200 1600.5997 9783.4937 13487.5574 110.9665 -244510.6957 12195.2593 83.2371 0.0000 16743.8837 -190505.6984 96.2273 -207249.5821 -190383.8019 95.9611 -88.4776 -55.7825 768615.2303 -0.3033 -0.4798 PRESSURE: 24240 -79.1921 40.4829 -82.0913 4.56316 28.6404 141.375 -78.0004 150.728 -125.051 GPRESSURE: 24240 -60.3692 52.633 -123.018 44.2248 79.1698 119.38 -60.9391 103.773 -80.5018 PRESSAVG: 24240 -53.9703 -54.9524 -81.5346 -83.557 37.4828 109.973 -90.4934 104.141 9.94324 GPRESSAVG: 24240 -52.9486 -51.9495 -82.0173 -81.9067 36.83 105.516 -92.0617 101.825 10.2238 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24240 CPU: 142.264, 0.00575236/step Wall: 142.264, 0.00575236/step, 0.000575236 hours remaining, 243.359375 MB of memory in use. ENERGY: 24240 1624.9652 9759.8795 13490.7796 109.5660 -244468.7726 12225.5160 83.3156 0.0000 16731.0944 -190443.6563 96.1538 -207174.7506 -190325.8658 96.2928 -58.5342 -20.5671 768800.5126 -2.1814 -1.9649 LDB: ============= START OF LOAD BALANCING ============== 154.855 LDB: ============== END OF LOAD BALANCING =============== 154.855 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 154.857 PRESSURE: 24280 238.978 70.9518 -127.77 22.6837 218.342 33.5343 -63.676 28.6308 57.3024 GPRESSURE: 24280 266.805 52.1317 -106.245 38.3675 233.28 114.639 1.35661 11.8094 109.507 PRESSAVG: 24280 -18.8675 57.9054 -97.8986 18.1609 38.905 101.142 -58.4435 107.693 -20.4414 GPRESSAVG: 24280 -17.0588 53.4626 -101.749 19.1211 39.746 101.64 -59.0049 102.984 -22.0167 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24280 CPU: 142.497, 0.00583168/step Wall: 142.497, 0.00583168/step, 0.000518372 hours remaining, 242.460938 MB of memory in use. ENERGY: 24280 1598.1116 9741.4640 13465.2180 106.3492 -244717.2629 12501.3711 87.0960 0.0000 16802.1884 -190415.4645 96.5624 -207217.6529 -190296.3874 96.3423 171.5410 203.1973 768219.0401 -0.1346 0.2235 PRESSURE: 24320 -196.871 116.617 -180.495 67.2149 -263.571 137.162 -126.753 109.477 -265.355 GPRESSURE: 24320 -147.23 122.78 -206.077 25.1354 -248.429 155.33 -113.41 130.063 -225.227 PRESSAVG: 24320 -37.8106 75.3785 -157.424 18.4989 25.047 102.903 -92.5427 84.766 -1.78863 GPRESSAVG: 24320 -38.8924 81.9059 -155.857 14.8734 24.1078 103.131 -87.6914 88.5951 -0.000631164 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24320 CPU: 142.729, 0.00578876/step Wall: 142.729, 0.00578876/step, 0.000450237 hours remaining, 242.460938 MB of memory in use. ENERGY: 24320 1617.3460 9809.8005 13458.3851 101.0232 -244385.9449 12128.3122 84.7416 0.0000 16801.9844 -190384.3519 96.5612 -207186.3363 -190265.8829 96.3407 -241.9320 -206.9619 769332.4568 -4.8507 -4.9284 LDB: ============= START OF LOAD BALANCING ============== 155.436 LDB: Largest compute 2330 load 0.066478 is 18.5% of average load 0.358794 LDB: Average compute 0.009908 is 2.8% of average load 0.358794 LDB: TIME 155.437 LOAD: AVG 0.358794 MAX 0.401979 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 None MEM: 242.461 MB LDB: TIME 155.437 LOAD: AVG 0.358794 MAX 0.401979 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 242.465 MB LDB: TIME 155.437 LOAD: AVG 0.358794 MAX 0.401979 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 242.465 MB LDB: ============== END OF LOAD BALANCING =============== 155.439 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 155.442 PRESSURE: 24360 -30.6397 58.3063 46.59 45.2153 30.2908 97.8885 68.2275 59.3543 -237.021 GPRESSURE: 24360 45.9124 16.5648 126.901 49.7609 -15.6684 90.3358 42.2763 39.9054 -180.902 PRESSAVG: 24360 59.4189 43.4105 -119.739 16.9304 -59.4316 70.6763 -83.6843 34.4688 -3.1707 GPRESSAVG: 24360 59.4683 40.8814 -115.789 17.1266 -61.7229 73.4555 -85.9365 33.0448 -0.394765 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24360 CPU: 142.967, 0.00595139/step Wall: 142.967, 0.00595139/step, 0.00039676 hours remaining, 241.878906 MB of memory in use. ENERGY: 24360 1607.9889 9788.3221 13464.6333 106.6132 -244615.2874 12383.5818 82.3476 0.0000 16780.9037 -190400.8967 96.4401 -207181.8004 -190279.9481 96.6125 -79.1234 -50.2194 768582.4474 -1.0611 -0.8831 PRESSURE: 24400 35.5337 -142.607 -119.062 -111.062 -10.0895 153.596 -145.012 116.303 90.9733 GPRESSURE: 24400 35.397 -26.4951 -120.6 -121.042 54.2596 118.754 -118.644 102.06 134.819 PRESSAVG: 24400 -28.686 -9.31935 -49.4108 0.852159 50.8983 102.214 -54.504 60.0984 9.13217 GPRESSAVG: 24400 -26.5213 -15.1941 -48.8349 4.34397 50.4285 102.975 -55.9612 55.8036 6.67965 TIMING: 24400 CPU: 143.197, 0.00576762/step Wall: 143.197, 0.00576762/step, 0.000320423 hours remaining, 241.878906 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: 24400 1576.7014 9843.1403 13450.1818 108.0293 -244413.7705 12217.0637 83.5618 0.0000 16744.9585 -190390.1337 96.2335 -207135.0922 -190270.9613 96.5782 38.8058 74.8253 768523.2716 10.4481 10.1956 PRESSURE: 24440 -95.2944 -105.443 190.616 -53.254 18.2033 66.4342 182.412 47.6519 -113.117 GPRESSURE: 24440 -53.2993 -122.993 153.029 -96.231 18.6091 74.4557 133.468 73.4233 -43.5081 PRESSAVG: 24440 -72.918 -70.1474 -49.3481 -26.5525 62.121 98.6551 -67.3675 74.7701 -1.73899 GPRESSAVG: 24440 -74.1961 -61.0146 -51.4714 -32.8003 63.8101 101.09 -68.4239 80.3404 -1.44573 TIMING: 24440 CPU: 143.428, 0.00576975/step Wall: 143.428, 0.00576975/step, 0.000256433 hours remaining, 241.960938 MB of memory in use. ENERGY: 24440 1609.0686 9839.8454 13473.5281 107.5051 -244494.0473 12191.0812 83.5403 0.0000 16811.1227 -190378.3559 96.6138 -207189.4786 -190259.0545 96.5309 -63.4027 -26.0661 768730.3515 -4.1787 -3.9439 PRESSURE: 24480 83.1044 -113.616 -102.404 -58.1176 -75.9934 29.9795 -98.7249 -1.13406 142.953 GPRESSURE: 24480 72.0952 -117.782 -119.548 -36.2317 -20.2575 -3.77141 -134.516 -45.0756 200.779 PRESSAVG: 24480 0.407828 -142.348 7.62564 -81.5752 -4.59542 58.3848 1.83392 30.4242 -6.6136 GPRESSAVG: 24480 0.974592 -144.594 7.08032 -80.2132 -6.48325 54.9446 3.18896 30.8529 -6.81124 TIMING: 24480 CPU: 143.659, 0.00577089/step Wall: 143.659, 0.00577089/step, 0.000192363 hours remaining, 242.160156 MB of memory in use. ENERGY: 24480 1607.5622 9789.1478 13442.1410 108.1996 -244518.5179 12289.9919 83.1543 0.0000 16849.3017 -190349.0194 96.8332 -207198.3211 -190232.0182 96.6147 50.0212 84.2056 768625.6887 -3.6004 -4.1066 PRESSURE: 24520 67.3034 -29.6041 -34.4167 27.8263 -44.6948 -15.7968 -47.8026 -32.1726 -307.753 GPRESSURE: 24520 113.647 -19.4103 12.415 28.3281 -4.83555 -2.06693 -71.5916 -25.038 -297.45 PRESSAVG: 24520 5.29612 -74.9684 -100.537 -22.8232 2.77093 60.9055 -99.6348 45.1748 17.9229 GPRESSAVG: 24520 6.85044 -76.2876 -102.086 -22.1519 3.3804 61.0635 -93.3305 44.7347 16.3572 TIMING: 24520 CPU: 143.89, 0.00578383/step Wall: 143.89, 0.00578383/step, 0.00012853 hours remaining, 242.359375 MB of memory in use. ENERGY: 24520 1602.6942 9793.7114 13476.0704 110.5235 -244414.4229 12166.8178 85.9301 0.0000 16850.9390 -190327.7365 96.8426 -207178.6755 -190206.7902 96.6355 -95.0482 -62.8794 768799.7072 8.6633 8.8627 PRESSURE: 24560 -15.7169 2.85168 -59.4109 52.8063 -31.5591 82.4565 -68.1629 74.2641 -53.9507 GPRESSURE: 24560 -26.5514 -29.7388 -55.676 6.78368 39.1831 91.2371 -69.3945 63.9315 -14.0662 PRESSAVG: 24560 19.435 -94.5806 -29.6431 -36.0277 -12.7392 50.3095 -44.2684 29.0474 -3.75184 GPRESSAVG: 24560 16.7299 -95.9402 -25.1925 -34.5334 -12.3364 49.5253 -49.9265 28.5526 -1.8227 TIMING: 24560 CPU: 144.121, 0.00576073/step Wall: 144.121, 0.00576073/step, 6.40081e-05 hours remaining, 242.359375 MB of memory in use. ENERGY: 24560 1569.6894 9849.1738 13487.1124 103.3279 -244510.0916 12307.2146 86.9350 0.0000 16790.4374 -190316.2011 96.4949 -207106.6385 -190197.8891 96.7537 -33.7423 -0.4782 769054.0662 0.9813 0.8569 PRESSURE: 24600 29.9126 -69.3479 54.1451 -61.6747 23.9721 19.7436 48.7345 34.7306 109.887 GPRESSURE: 24600 102.75 -52.2216 84.6664 2.09723 53.4067 46.9157 6.23084 49.0718 111.358 PRESSAVG: 24600 54.2023 -78.9445 -27.4355 -46.4315 -41.7989 14.8206 -38.764 19.358 -4.16637 GPRESSAVG: 24600 55.0904 -82.6259 -28.6467 -45.0282 -41.6764 16.6439 -43.4836 21.5781 -4.54404 TIMING: 24600 CPU: 144.349, 0.00570061/step Wall: 144.349, 0.00570061/step, 0 hours remaining, 242.359375 MB of memory in use. ENERGY: 24600 1594.3270 9806.5525 13498.0097 103.0157 -244773.5100 12536.3882 84.6571 0.0000 16864.9039 -190285.6560 96.9228 -207150.5599 -190168.8091 96.9198 54.5905 89.1714 768543.0522 2.7457 2.9566 TCL: Setting parameter langevintemp to 100 TCL: Setting parameter langevinpistontemp to 100 TCL: Running for 600 steps PRESSURE: 24600 28.9566 -68.8636 54.2175 -61.1902 22.662 20.3596 48.8071 35.3467 109.87 GPRESSURE: 24600 102.421 -52.1685 84.7768 2.15055 53.4332 46.8769 6.34134 49.0331 111.181 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 24600 1594.3270 9806.5525 13498.0097 103.0157 -244773.5098 12536.3882 84.6571 0.0000 16864.4714 -190286.0883 96.9203 -207150.5597 -190168.1222 96.9203 53.8294 89.0117 768543.0522 53.8294 89.0117 PRESSURE: 24640 -164.863 123.882 9.06271 102.449 -113.952 -82.1428 0.493072 -33.1804 -120.696 GPRESSURE: 24640 -150.105 130.315 23.3497 35.2923 -39.0423 -68.2861 30.1996 -65.2561 -121.766 PRESSAVG: 24640 -55.0307 46.6034 -67.7212 33.8987 50.9348 1.31147 -76.1185 42.6001 17.7764 GPRESSAVG: 24640 -55.6525 51.8684 -68.018 31.9777 51.7808 -0.380235 -70.1844 40.9049 16.6057 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24640 CPU: 144.591, 0.0057306/step Wall: 144.591, 0.00573059/step, 0.000891425 hours remaining, 242.359375 MB of memory in use. ENERGY: 24640 1573.4844 9816.9771 13471.9522 105.4237 -244517.0089 12362.7855 86.9216 0.0000 16835.5658 -190263.8986 96.7542 -207099.4644 -190144.5623 96.8196 -133.1705 -103.6378 768485.4032 4.5602 4.2447 PRESSURE: 24680 32.6981 -37.1507 -113.974 -65.9046 -75.2467 54.7551 -98.4095 106.231 187.922 GPRESSURE: 24680 102.977 -55.1583 -98.1787 2.10358 -44.0717 93.8511 -112.974 106.534 183.981 PRESSAVG: 24680 6.41633 28.9502 -28.418 4.61277 24.3617 30.8283 -25.3869 81.5293 -5.89519 GPRESSAVG: 24680 8.41133 34.7857 -30.6732 0.851749 25.768 29.437 -21.5175 79.6989 -9.35911 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24680 CPU: 144.824, 0.00581535/step Wall: 144.824, 0.00581535/step, 0.000839995 hours remaining, 242.359375 MB of memory in use. ENERGY: 24680 1596.6573 9845.4976 13483.8613 98.5137 -244520.6360 12285.5210 81.8552 0.0000 16872.9082 -190255.8217 96.9688 -207128.7299 -190135.8917 97.0458 48.4578 80.9621 768187.7027 8.2943 8.2734 PRESSURE: 24720 -154.656 69.828 -68.3566 48.2584 263.539 44.4243 -64.1128 72.9397 -65.0544 GPRESSURE: 24720 -184.551 44.2809 -90.0277 65.7024 344.271 75.8566 -60.5502 38.9712 -22.967 PRESSAVG: 24720 -51.634 51.5482 -107.52 22.8886 67.8974 54.7511 -99.9807 90.7531 -4.00494 GPRESSAVG: 24720 -51.4153 43.4787 -104.439 32.325 65.4829 59.0908 -102.029 93.9766 -0.89806 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24720 CPU: 145.052, 0.00572069/step Wall: 145.052, 0.00572068/step, 0.000762757 hours remaining, 242.359375 MB of memory in use. ENERGY: 24720 1598.8578 9822.4550 13493.8099 107.7661 -244672.8245 12390.4153 81.5492 0.0000 16921.1908 -190256.7804 97.2463 -207177.9712 -190134.7183 96.9170 14.6096 45.5843 768505.5946 4.0862 4.3899 PRESSURE: 24760 -97.4818 47.3311 -63.0275 56.6896 -171.521 32.1506 -66.5055 19.4881 -99.4628 GPRESSURE: 24760 -83.5278 50.6773 -31.9118 46.7334 -129.529 90.8856 -47.5456 18.6763 -52.567 PRESSAVG: 24760 -76.2569 -6.1596 -52.5326 -14.122 70.1207 56.2159 -54.8725 72.4886 4.13106 GPRESSAVG: 24760 -77.3072 -1.81282 -51.6472 -21.4246 68.0692 51.3228 -60.704 72.5864 6.65495 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24760 CPU: 145.283, 0.00577748/step Wall: 145.283, 0.00577749/step, 0.000706138 hours remaining, 242.359375 MB of memory in use. ENERGY: 24760 1587.2147 9809.8683 13491.1700 108.2024 -244520.0692 12306.1186 79.8467 0.0000 16878.9736 -190258.6751 97.0037 -207137.6486 -190138.5249 97.1378 -122.8220 -88.5413 768971.9557 -0.6684 -0.8610 PRESSURE: 24800 -109.655 55.4472 -98.2635 64.3714 85.7032 91.4607 -92.4086 49.3027 -195.146 GPRESSURE: 24800 -59.3401 99.5868 -95.6526 54.6683 130.857 101.903 -169.088 -1.35336 -189.612 PRESSAVG: 24800 -39.1158 13.0851 -87.666 26.3713 70.7598 69.3814 -85.9802 39.8734 -0.681579 GPRESSAVG: 24800 -39.7108 9.80918 -87.0739 29.1454 72.3574 71.6162 -81.532 33.6195 -2.18166 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24800 CPU: 145.513, 0.005747/step Wall: 145.513, 0.005747/step, 0.000638555 hours remaining, 242.359375 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: 24800 1605.7153 9848.3638 13483.7585 109.3762 -244605.2565 12351.5598 86.7491 0.0000 16897.4093 -190222.3245 97.1096 -207119.7338 -190102.8059 97.0409 -73.0327 -39.3648 768716.4388 10.3208 10.1550 PRESSURE: 24840 172.239 69.1736 24.6129 73.1277 128.472 22.9333 8.31202 -35.5941 -125.142 GPRESSURE: 24840 192.79 68.9725 39.0805 59.6346 157.816 23.7961 33.8111 -57.034 -73.778 PRESSAVG: 24840 -88.4993 -19.1717 -34.3413 -11.0186 65.5477 119.104 -38.461 63.3007 1.54942 GPRESSAVG: 24840 -90.5359 -20.9598 -37.9799 -14.9196 65.2294 119.226 -40.8199 71.6951 3.9973 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24840 CPU: 145.745, 0.0057901/step Wall: 145.745, 0.0057901/step, 0.00057901 hours remaining, 242.363281 MB of memory in use. ENERGY: 24840 1614.9739 9821.0335 13492.9554 108.3826 -244506.5122 12342.2692 82.8110 0.0000 16873.4337 -190170.6530 96.9719 -207044.0867 -190049.0342 97.1251 58.5229 92.2761 768707.2806 -7.1341 -7.1030 PRESSURE: 24880 -291.39 -115.89 54.1315 -96.6084 -56.076 86.9772 -5.713 30.7307 47.6853 GPRESSURE: 24880 -237.773 -118.992 33.4956 -130.724 -17.9872 102.45 -45.6698 90.9851 52.979 PRESSAVG: 24880 -28.0992 -31.9897 -7.47798 -21.4601 35.3438 107.343 -49.046 45.934 13.9984 GPRESSAVG: 24880 -24.3765 -25.447 -9.27364 -20.4176 36.5591 111.15 -44.0479 38.3572 9.22931 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24880 CPU: 145.974, 0.00573553/step Wall: 145.974, 0.00573553/step, 0.000509825 hours remaining, 242.363281 MB of memory in use. ENERGY: 24880 1566.6572 9935.6250 13484.2082 103.3495 -244449.0492 12187.8429 87.1635 0.0000 16933.1220 -190151.0807 97.3149 -207084.2027 -190033.4364 97.3242 -99.9269 -67.5937 768666.1780 7.0810 7.1373 PRESSURE: 24920 -149.233 -4.75139 -145.967 17.0395 -210.54 24.5832 -193.396 -6.64595 -27.7428 GPRESSURE: 24920 -126.742 16.8223 -123.358 -58.7383 -155.065 24.5665 -173.307 -38.9047 7.57972 PRESSAVG: 24920 -27.1505 -28.4078 40.3595 -8.19488 45.0783 56.4323 -13.3663 17.4509 -3.37057 GPRESSAVG: 24920 -28.2289 -41.1994 41.1287 -4.23919 45.9572 54.889 -17.142 18.7614 -3.2506 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24920 CPU: 146.206, 0.00578411/step Wall: 146.206, 0.00578411/step, 0.000449875 hours remaining, 242.363281 MB of memory in use. ENERGY: 24920 1616.8265 9865.7918 13498.0305 105.2737 -244530.9135 12324.6863 88.1771 0.0000 16914.0030 -190118.1245 97.2050 -207032.1275 -190000.3554 97.3667 -129.1722 -91.4090 768140.9606 4.8524 4.8259 PRESSURE: 24960 -145.088 45.1033 -173.634 74.9199 -218.248 44.0899 -189.523 30.9775 -233.942 GPRESSURE: 24960 -70.2718 6.38409 -159.648 88.9106 -204.122 47.5102 -198.627 -20.1821 -218.684 PRESSAVG: 24960 42.9872 -56.1148 -71.3771 -31.0961 -17.2055 22.6328 -111.643 -0.497188 16.8883 GPRESSAVG: 24960 48.5594 -48.2433 -70.7747 -31.0071 -21.143 23.9678 -110.947 1.10909 16.3663 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24960 CPU: 146.438, 0.00579412/step Wall: 146.438, 0.00579412/step, 0.000386275 hours remaining, 242.406250 MB of memory in use. ENERGY: 24960 1602.2901 9891.8583 13501.2724 102.1993 -244240.3442 12101.3919 77.9742 0.0000 16872.7875 -190090.5705 96.9681 -206963.3581 -189975.5344 97.3393 -199.0928 -164.3593 768533.1868 14.2233 14.5942 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 25000 WRITING COORDINATES TO RESTART FILE AT STEP 25000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 25000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 25000 -39.8019 -172.48 -208.019 -134.577 -91.8901 -9.50494 -201.336 1.31388 157.268 GPRESSURE: 25000 -35.0027 -174.091 -186.944 -163.51 -22.02 -90.7142 -119.075 -5.49335 191.651 PRESSAVG: 25000 -45.4277 -17.0392 -125.686 18.8969 22.2189 -27.7638 -126.446 -31.6573 2.0874 GPRESSAVG: 25000 -49.8201 -23.4007 -126.934 19.4514 21.6919 -28.3854 -129.129 -34.052 5.8726 TIMING: 25000 CPU: 146.841, 0.0100968/step Wall: 146.841, 0.0100968/step, 0.000560932 hours remaining, 242.531250 MB of memory in use. ENERGY: 25000 1586.6158 9823.2835 13489.6930 104.8547 -244451.7145 12268.0734 80.5106 0.0000 17002.0276 -190096.6559 97.7109 -207098.6835 -189977.7167 97.3762 8.5253 44.8760 768173.9682 -7.0405 -7.4185 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25000 PRESSURE: 25040 -115.116 26.6905 -156.292 65.7695 77.6329 17.2952 -121.865 40.2627 -19.7477 GPRESSURE: 25040 -7.45261 86.2377 -168.865 85.7765 78.6755 19.1192 -26.8499 69.9185 -25.4709 PRESSAVG: 25040 -4.98923 -60.1511 -143.384 -19.8712 -36.8513 6.96036 -117.631 25.2562 10.0791 GPRESSAVG: 25040 -1.97576 -60.2385 -142.028 -22.1745 -35.4498 4.29196 -110.516 29.9197 6.39277 TIMING: 25040 CPU: 147.073, 0.00579807/step Wall: 147.073, 0.00579807/step, 0.000257692 hours remaining, 242.531250 MB of memory in use. ENERGY: 25040 1600.4528 9942.0158 13511.1763 106.3165 -244649.4481 12407.2281 80.9903 0.0000 16950.6174 -190050.6510 97.4154 -207001.2684 -189932.2573 97.6037 -19.0771 15.2507 768264.9795 -10.5871 -10.3443 PRESSURE: 25080 -14.5636 64.5784 -67.789 73.6601 191.011 -25.7705 -15.8504 4.95611 -19.8907 GPRESSURE: 25080 -44.979 -28.8414 -75.9993 60.0464 260.786 -52.3957 -79.091 23.5506 40.0052 PRESSAVG: 25080 -19.5338 15.9734 -111.285 37.5136 40.4276 49.1975 -66.168 75.2803 -21.0609 GPRESSAVG: 25080 -24.2541 23.4644 -108.194 38.9 39.565 45.9188 -71.187 78.2007 -15.5014 TIMING: 25080 CPU: 147.308, 0.00585776/step Wall: 147.308, 0.00585776/step, 0.000195259 hours remaining, 242.531250 MB of memory in use. ENERGY: 25080 1595.9347 9899.6776 13496.5835 104.2642 -244556.8098 12424.2095 86.1187 0.0000 16934.4931 -190015.5285 97.3228 -206950.0216 -189897.9088 97.5376 52.1855 85.2707 768761.6556 -0.0557 -0.0635 PRESSURE: 25120 -99.235 -68.9438 -204.48 -82.2945 -118.814 55.0767 -152.463 87.1672 -31.8866 GPRESSURE: 25120 -32.6122 -13.9442 -235.534 37.7039 -58.9483 81.2588 -125.149 63.2898 -48.5114 PRESSAVG: 25120 -63.6006 -32.5413 -106.185 -34.4529 74.1395 68.7385 -56.44 103.566 -16.5931 GPRESSAVG: 25120 -63.7279 -35.329 -111.873 -30.9828 77.4343 76.3504 -58.276 96.4228 -18.7664 TIMING: 25120 CPU: 147.538, 0.00575588/step Wall: 147.538, 0.00575589/step, 0.000127909 hours remaining, 242.531250 MB of memory in use. ENERGY: 25120 1613.3398 9814.9608 13502.8347 98.5829 -244375.1722 12315.5556 86.3219 0.0000 16958.5041 -189985.0725 97.4608 -206943.5766 -189864.2045 97.6693 -83.3118 -46.6907 769221.6453 -2.0180 -1.6867 PRESSURE: 25160 -85.9443 46.5197 33.0168 29.9919 -164.745 111.062 64.3225 123.421 -374.727 GPRESSURE: 25160 -62.9763 10.5893 -20.402 -19.6175 -86.5444 99.5118 120.877 94.1876 -372.114 PRESSAVG: 25160 32.0886 0.588798 -139.313 -15.5643 -40.8577 105.215 -100.549 126.567 19.5177 GPRESSAVG: 25160 27.9245 8.58042 -133.973 -23.3677 -37.9673 102.357 -99.419 123.069 19.5885 TIMING: 25160 CPU: 147.77, 0.00580055/step Wall: 147.77, 0.00580054/step, 6.44505e-05 hours remaining, 242.488281 MB of memory in use. ENERGY: 25160 1645.4180 9888.3177 13459.9732 101.9053 -244276.7615 12111.7086 87.3479 0.0000 17040.1726 -189941.9183 97.9301 -206982.0909 -189820.9848 97.6315 -208.4720 -173.8782 769168.6623 3.5829 3.1819 PRESSURE: 25200 -108.076 90.9289 -242.905 99.8641 318.674 88.1222 -203.12 84.9534 106.226 GPRESSURE: 25200 5.48292 135.245 -250.026 92.7691 316.42 86.1929 -128.524 178.901 86.9831 PRESSAVG: 25200 -21.8701 -29.3611 -192.974 -35.4834 39.6559 122.127 -155.23 128.532 14.6173 GPRESSAVG: 25200 -13.5516 -36.2139 -195.463 -32.181 32.6914 121.022 -148.64 134.292 13.3157 TIMING: 25200 CPU: 147.999, 0.00573566/step Wall: 147.999, 0.00573566/step, 0 hours remaining, 242.531250 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: 25200 1599.5532 9960.4751 13473.7729 105.5311 -244508.5161 12306.6549 86.8749 0.0000 17075.3643 -189900.2899 98.1324 -206975.6541 -189782.1273 97.9231 105.6078 136.2954 768628.1717 10.8010 10.8185 TCL: Setting parameter langevintemp to 101 TCL: Setting parameter langevinpistontemp to 101 TCL: Running for 600 steps PRESSURE: 25200 -107.468 91.546 -243.175 100.481 319.379 86.9527 -203.389 83.7839 106.83 GPRESSURE: 25200 5.70557 135.406 -250.002 92.9304 316.263 86.1805 -128.5 178.889 86.8721 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 25200 1599.5532 9960.4751 13473.7729 105.5311 -244508.5160 12306.6549 86.8749 0.0000 17074.9253 -189900.7288 98.1298 -206975.6541 -189782.4081 98.1298 106.2471 136.2801 768628.1717 106.2471 136.2801 PRESSURE: 25240 17.5713 21.8575 -154.56 47.2861 64.8614 197.386 -122.519 197.559 226.326 GPRESSURE: 25240 -34.9192 -3.82921 -184.298 -18.4564 164.766 182.966 -212.45 134.895 272.201 PRESSAVG: 25240 -51.0684 13.378 -104.332 26.8117 41.8758 81.1414 -64.9697 77.898 -48.3445 GPRESSAVG: 25240 -58.0895 9.73035 -102.381 28.0927 46.9278 85.6006 -69.2179 81.428 -46.2694 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 25240 CPU: 148.243, 0.00578111/step Wall: 148.243, 0.00578111/step, 0.000899284 hours remaining, 242.531250 MB of memory in use. ENERGY: 25240 1617.7596 9888.1576 13486.7849 112.1903 -244456.6015 12284.2247 80.2650 0.0000 17086.7807 -189900.4386 98.1980 -206987.2193 -189782.8263 98.1933 102.9194 134.0160 768541.3700 -19.1790 -19.1437 PRESSURE: 25280 -99.8226 -75.01 -100.104 -28.7451 -49.4353 112.165 -94.0788 111.371 -80.8052 GPRESSURE: 25280 -52.7384 -40.2668 -59.8946 35.7169 -16.1626 154.502 -87.7294 156.104 -63.8338 PRESSAVG: 25280 -71.697 -4.80306 -123.459 36.0907 70.8247 140.099 -98.5746 135.833 2.96871 GPRESSAVG: 25280 -66.7689 0.325923 -126.415 31.2527 67.5105 135.59 -99.2704 136.03 0.911529 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 25280 CPU: 148.476, 0.00581082/step Wall: 148.476, 0.00581082/step, 0.00083934 hours remaining, 242.531250 MB of memory in use. ENERGY: 25280 1626.6800 9872.6346 13492.3132 108.6184 -244494.7717 12298.5094 77.1563 0.0000 17158.0293 -189860.8306 98.6074 -207018.8599 -189738.0139 98.1276 -76.6877 -44.2449 768728.2308 0.6988 0.5510 PRESSURE: 25320 -219.66 49.6408 -88.1031 79.6675 22.7077 60.3089 -105.138 63.4258 -0.653223 GPRESSURE: 25320 -156.477 26.0926 -133.878 56.9463 22.1113 13.9026 -35.4505 56.4824 38.9829 PRESSAVG: 25320 -23.6607 -29.5707 -75.5548 15.6135 29.6124 46.5367 -85.9577 50.1863 -7.72685 GPRESSAVG: 25320 -26.8624 -29.1171 -74.379 22.6869 31.5711 50.6373 -82.7054 44.0553 -6.62856 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 25320 CPU: 148.708, 0.00582112/step Wall: 148.708, 0.00582112/step, 0.000776149 hours remaining, 242.531250 MB of memory in use. ENERGY: 25320 1607.3553 9877.3753 13493.8844 111.5615 -244432.8457 12340.8219 85.0761 0.0000 17094.7095 -189822.0616 98.2435 -206916.7711 -189700.3786 98.2423 -65.8684 -31.7943 768893.7364 -0.5917 -0.6399 PRESSURE: 25360 -24.8723 13.5569 -14.6236 24.1513 -208.973 73.6122 -74.1091 65.8792 199.097 GPRESSURE: 25360 26.4089 -5.44588 9.68901 67.5031 -168.143 92.5316 -74.1207 123.287 220.242 PRESSAVG: 25360 -18.4118 -22.3132 -41.5193 -8.34995 18.2545 94.5827 -81.7673 100.414 -15.3623 GPRESSAVG: 25360 -17.4865 -27.8256 -41.1978 -6.18736 15.7332 90.4664 -80.2624 102.144 -13.8113 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 25360 CPU: 148.94, 0.00577746/step Wall: 148.94, 0.00577746/step, 0.000706134 hours remaining, 242.531250 MB of memory in use. ENERGY: 25360 1614.7700 9939.7226 13461.4100 111.9830 -244538.3804 12404.2779 84.2736 0.0000 17110.1155 -189811.8278 98.3321 -206921.9433 -189692.4969 98.3256 -11.5828 26.1694 768394.2927 -5.1732 -5.1882 PRESSURE: 25400 -121.828 -98.0337 -6.96459 -105.715 -114.385 139.695 -92.4346 143.546 167.869 GPRESSURE: 25400 -130.224 -118.627 4.13982 -79.6199 -42.5237 103.632 -160.741 98.7891 195.784 PRESSAVG: 25400 45.5166 -19.6415 -40.5506 -15.2139 -25.7576 99.4608 -117.605 91.8231 1.3259 GPRESSAVG: 25400 44.0642 -14.4783 -41.5686 -18.1697 -22.5845 98.8937 -120.378 88.4869 -0.826874 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 25400 CPU: 149.172, 0.00582369/step Wall: 149.172, 0.00582369/step, 0.000647076 hours remaining, 242.531250 MB of memory in use. ENERGY: 25400 1608.7559 9979.7391 13516.6179 105.0565 -244575.6570 12336.6726 79.6074 0.0000 17129.4639 -189819.7436 98.4433 -206949.2075 -189696.5245 98.3163 -22.7811 7.6786 768455.6133 7.0283 6.8843 PRESSURE: 25440 141.023 -89.6743 -20.2342 -101.117 34.5898 -55.7468 -88.5561 -23.7101 150.355 GPRESSURE: 25440 234.341 -92.6242 43.0664 -52.496 33.6232 -20.8565 -20.1568 -24.6074 155.265 PRESSAVG: 25440 68.9321 -67.7561 13.8919 -80.9347 -86.5876 30.7628 -64.3142 52.1379 -10.4279 GPRESSAVG: 25440 70.8876 -72.0588 20.0509 -78.3968 -87.8151 35.2705 -76.5939 51.2525 -10.1446 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 25440 CPU: 149.405, 0.00581059/step Wall: 149.405, 0.0058106/step, 0.00058106 hours remaining, 242.531250 MB of memory in use. ENERGY: 25440 1606.0634 9896.6127 13494.6968 107.3959 -244620.2808 12518.4085 79.7665 0.0000 17137.6439 -189779.6930 98.4903 -206917.3369 -189656.9684 98.3412 108.6558 141.0763 768472.2246 -9.3611 -9.0240 PRESSURE: 25480 184.166 -105.035 53.7101 -123.521 56.4031 7.95209 42.9628 35.1083 -85.8463 GPRESSURE: 25480 186.208 -75.5965 13.5756 -185.097 100.74 -0.768799 58.9482 67.0057 -26.9582 PRESSAVG: 25480 -10.3853 -63.6511 -4.29347 -80.1243 -3.12952 28.0692 -42.1198 58.2794 -2.09926 GPRESSAVG: 25480 -10.5128 -63.9881 -7.68073 -83.9912 -6.32441 26.5616 -32.5542 60.3506 0.754354 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 25480 CPU: 149.636, 0.00578981/step Wall: 149.636, 0.0057898/step, 0.000514649 hours remaining, 242.531250 MB of memory in use. ENERGY: 25480 1635.4233 9862.4616 13499.6485 103.6965 -244527.4367 12387.1795 82.8879 0.0000 17195.7197 -189760.4197 98.8240 -206956.1394 -189640.3665 98.4356 51.5742 86.6633 768242.4721 -5.2047 -5.3609 PRESSURE: 25520 -155.273 -24.1219 6.0385 -30.192 -19.1737 65.4764 26.4999 80.6038 -163.631 GPRESSURE: 25520 -89.5807 32.4866 -42.04 -11.5548 24.0922 118.541 34.3534 68.0877 -167.016 PRESSAVG: 25520 -25.4228 -9.87359 24.1516 -21.5602 19.0483 125.463 30.6042 142.491 6.18733 GPRESSAVG: 25520 -26.7026 -8.42817 20.1072 -18.501 24.3531 121.687 32.852 146.398 2.08474 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 25520 CPU: 149.866, 0.00575052/step Wall: 149.866, 0.00575052/step, 0.000447263 hours remaining, 242.531250 MB of memory in use. ENERGY: 25520 1612.0587 9940.9687 13478.3926 105.0572 -244426.5355 12358.9383 85.8467 0.0000 17108.9693 -189736.3040 98.3255 -206845.2733 -189612.7804 98.5393 -112.6927 -77.5016 768085.5031 -0.0624 -0.0883 PRESSURE: 25560 6.95364 5.32389 -49.5843 5.36375 345.071 58.3645 -10.9631 72.607 114.239 GPRESSURE: 25560 54.5495 9.68999 -82.6211 -65.0257 350.639 36.6789 -0.899373 80.9381 161.927 PRESSAVG: 25560 -59.5917 -42.2798 -23.5497 -42.4599 44.7402 67.9433 11.4364 75.7613 -2.11879 GPRESSAVG: 25560 -59.0442 -42.4103 -20.9217 -51.6501 41.5604 72.8119 7.2721 78.2381 -0.989267 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 25560 CPU: 150.098, 0.00579906/step Wall: 150.098, 0.00579906/step, 0.000386604 hours remaining, 242.531250 MB of memory in use. ENERGY: 25560 1602.1646 9959.8512 13512.4155 108.3035 -244681.6427 12515.9686 85.0235 0.0000 17167.5161 -189730.3996 98.6620 -206897.9157 -189609.6914 98.5292 155.4215 189.0385 767788.1121 -5.6568 -6.1577 PRESSURE: 25600 -34.0833 3.18318 -73.7049 27.7302 127.355 11.3344 -50.9879 38.0998 -68.2853 GPRESSURE: 25600 -22.6109 6.03832 -103.969 50.2558 155.893 4.62733 -1.89174 23.8563 -17.7827 PRESSAVG: 25600 -43.2654 -6.05264 -72.6626 6.00409 57.5801 10.9009 -44.2998 39.2532 8.73683 GPRESSAVG: 25600 -44.5087 -6.1476 -71.225 13.3977 60.1556 9.72996 -36.3818 34.4202 8.76158 TIMING: 25600 CPU: 150.329, 0.00576182/step Wall: 150.329, 0.00576182/step, 0.000320101 hours remaining, 242.531250 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: 25600 1607.7616 9991.4884 13519.1835 108.6369 -244173.6076 12060.2249 84.0279 0.0000 17113.1344 -189689.1501 98.3494 -206802.2845 -189563.4450 98.5698 8.3287 38.4999 768993.6542 7.6838 8.1362 PRESSURE: 25640 -130.76 -23.5025 -119.557 0.26741 -116.406 -69.2081 -90.0771 -66.771 -259.669 GPRESSURE: 25640 -91.0695 -22.4611 -120.124 -28.3076 -72.6588 -83.0671 -23.9943 -39.6108 -258.833 PRESSAVG: 25640 -122.867 -21.5001 -124.112 7.2009 88.2169 75.6288 -102.391 87.4636 -7.77113 GPRESSAVG: 25640 -123.997 -22.9153 -118.724 4.98803 87.4775 73.417 -109.104 89.7816 -7.94794 TIMING: 25640 CPU: 150.56, 0.00578196/step Wall: 150.56, 0.00578196/step, 0.000256976 hours remaining, 242.531250 MB of memory in use. ENERGY: 25640 1619.9676 9963.5038 13518.6179 107.8611 -244341.3179 12205.5218 79.4301 0.0000 17188.5496 -189657.8659 98.7828 -206846.4155 -189540.2972 98.7116 -168.9449 -140.8536 768238.6731 -14.1406 -14.8223 PRESSURE: 25680 -239.115 59.4079 -123.152 87.7755 105.745 129.708 -122.624 106.674 256.925 GPRESSURE: 25680 -148.186 76.72 -136.862 140.906 106.67 192.231 -169.07 24.4107 273.79 PRESSAVG: 25680 -57.2748 46.617 -104.589 69.6723 71.3602 42.3431 -82.1163 26.5992 37.1933 GPRESSAVG: 25680 -54.045 53.0714 -112.205 69.051 70.9041 38.9354 -80.9878 27.6052 35.1622 TIMING: 25680 CPU: 150.79, 0.00575285/step Wall: 150.79, 0.00575286/step, 0.000191762 hours remaining, 242.531250 MB of memory in use. ENERGY: 25680 1661.5322 9958.8578 13505.5065 115.3813 -244474.8722 12335.2525 79.3138 0.0000 17188.3096 -189630.7184 98.7815 -206819.0280 -189512.5770 98.9620 41.1851 77.4247 768216.2815 17.0929 17.3404 PRESSURE: 25720 -46.6255 -17.5441 -137.501 10.8408 59.5979 -107.737 -193.083 -117.58 139.558 GPRESSURE: 25720 -28.1306 -82.3994 -94.1308 62.246 110.753 -31.846 -166.223 -93.3651 155.307 PRESSAVG: 25720 -62.1923 -30.9419 -74.1253 -0.736255 43.6424 31.7715 -106.277 17.9691 -33.8911 GPRESSAVG: 25720 -66.85 -35.2156 -76.063 -2.17889 45.5067 37.1923 -104.056 15.9585 -31.7999 TIMING: 25720 CPU: 151.024, 0.00583867/step Wall: 151.024, 0.00583867/step, 0.000129748 hours remaining, 242.531250 MB of memory in use. ENERGY: 25720 1617.5305 10005.0874 13522.4299 108.4250 -244478.9770 12317.3657 85.9802 0.0000 17204.0325 -189618.1258 98.8718 -206822.1584 -189496.2663 98.9497 50.8434 79.3098 767972.5837 -17.4803 -17.7144 PRESSURE: 25760 -172.61 75.4247 -31.8672 124.857 -65.2424 163.549 -101.77 145.595 23.2502 GPRESSURE: 25760 -123.804 52.7254 -31.2243 113.314 -32.3718 213.078 -102.641 103.031 47.1039 PRESSAVG: 25760 -17.6204 14.9407 -32.0924 56.4407 17.1463 96.4613 -99.68 81.16 0.845675 GPRESSAVG: 25760 -13.6307 17.7455 -26.7459 60.7755 16.6049 97.5749 -103.449 79.6002 -1.78342 TIMING: 25760 CPU: 151.253, 0.00572094/step Wall: 151.253, 0.00572094/step, 6.35661e-05 hours remaining, 242.531250 MB of memory in use. ENERGY: 25760 1607.6253 9976.2509 13505.8780 103.0721 -244434.1664 12333.0503 89.8144 0.0000 17198.1808 -189620.2946 98.8382 -206818.4753 -189499.8981 99.0210 -71.5341 -36.3573 768033.1012 0.1239 0.3969 PRESSURE: 25800 -200.507 -117.6 -150.723 -95.968 -131.441 -0.772247 -199.377 -62.2498 -21.0833 GPRESSURE: 25800 -155.732 -74.8242 -96.4891 -49.618 -118.51 4.72364 -182.396 11.9653 14.5076 PRESSAVG: 25800 -6.38147 1.19388 -51.5079 39.7103 27.8587 65.5741 -111.986 29.0916 17.971 GPRESSAVG: 25800 -8.45015 -3.45172 -52.7797 39.2811 26.37 64.6276 -111.222 37.9527 21.1596 TIMING: 25800 CPU: 151.483, 0.00576879/step Wall: 151.483, 0.00576879/step, 0 hours remaining, 242.531250 MB of memory in use. ENERGY: 25800 1636.9610 9970.8943 13510.3397 108.0677 -244277.9326 12156.3279 87.7407 0.0000 17171.3196 -189636.2819 98.6838 -206807.6015 -189513.5351 98.9791 -117.6770 -86.5781 768114.2754 13.1494 13.0265 TCL: Setting parameter langevintemp to 102 TCL: Setting parameter langevinpistontemp to 102 TCL: Running for 600 steps PRESSURE: 25800 -197.873 -117.201 -150.992 -95.5689 -133.788 0.47628 -199.646 -61.0013 -21.1293 GPRESSURE: 25800 -155.693 -74.8539 -96.516 -49.6475 -118.461 4.7473 -182.423 11.989 14.638 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 25800 1636.9610 9970.8943 13510.3397 108.0677 -244277.9328 12156.3279 87.7407 0.0000 17170.8744 -189636.7273 98.6813 -206807.6017 -189515.4678 98.6813 -117.5970 -86.5052 768114.2754 -117.5970 -86.5052 PRESSURE: 25840 90.3163 -119.71 123.079 -132.112 139.341 101.971 100.046 48.4841 88.7198 GPRESSURE: 25840 121.423 -140.568 57.8407 -124.947 164.099 158.562 27.236 -11.9766 130.983 PRESSAVG: 25840 -25.2613 -43.435 3.09838 -38.6283 11.8946 84.1423 -32.9279 19.7239 -37.6801 GPRESSAVG: 25840 -26.7188 -41.7301 -0.51207 -39.3486 13.4245 79.2786 -34.0402 14.0686 -37.777 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 25840 CPU: 151.725, 0.00573959/step Wall: 151.725, 0.00573959/step, 0.000892824 hours remaining, 242.531250 MB of memory in use. ENERGY: 25840 1624.0181 9936.8218 13541.7667 102.4174 -244482.0717 12366.4223 84.4630 0.0000 17221.1470 -189605.0154 98.9702 -206826.1625 -189483.7835 98.9097 106.1257 138.8349 767668.1217 -17.0156 -17.0238 PRESSURE: 25880 -4.73785 -46.1128 -115.268 -74.3827 -34.0332 21.9551 -120.9 -29.6043 -113.393 GPRESSURE: 25880 16.6646 0.989242 -66.8658 -43.3578 25.1047 33.9626 -103.403 -61.3245 -93.3232 PRESSAVG: 25880 -38.7282 -5.04734 21.592 -27.1407 27.1893 119.084 5.91199 72.5353 -20.3225 GPRESSAVG: 25880 -37.2847 -5.37296 26.1785 -28.7754 26.6642 123.952 2.75237 69.6003 -21.5098 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 25880 CPU: 151.952, 0.00567592/step Wall: 151.952, 0.00567592/step, 0.000819855 hours remaining, 242.531250 MB of memory in use. ENERGY: 25880 1625.9090 10040.6540 13488.2734 110.6338 -244474.0352 12319.5632 87.3658 0.0000 17211.2708 -189590.3652 98.9134 -206801.6360 -189471.3237 99.1401 -50.7215 -17.1846 767996.6488 -10.6205 -10.7101 PRESSURE: 25920 -219.742 22.4315 66.3219 -19.8665 -241.115 153.702 73.6986 133.281 -190.318 GPRESSURE: 25920 -167.11 -8.82994 65.2471 -104.066 -205.035 96.1104 5.68155 209.667 -167.147 PRESSAVG: 25920 -38.2896 -43.5137 -2.0575 -78.8639 41.6345 42.8419 1.68787 9.46385 29.0316 GPRESSAVG: 25920 -36.0859 -38.0842 -5.24136 -81.11 39.9958 38.7742 8.36664 13.4381 28.1193 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 25920 CPU: 152.182, 0.00573945/step Wall: 152.182, 0.00573945/step, 0.00076526 hours remaining, 242.531250 MB of memory in use. ENERGY: 25920 1644.6030 9936.7865 13489.4381 102.1967 -244256.7660 12168.2419 83.8138 0.0000 17284.1749 -189547.5110 99.3324 -206831.6860 -189426.5153 99.1511 -217.0583 -179.7639 768285.9257 10.7922 10.6764 PRESSURE: 25960 -117.052 -28.3757 -164.71 -80.4091 52.5 152.532 -135.402 151.802 -21.2198 GPRESSURE: 25960 -55.2668 -66.5599 -153.47 -63.8673 61.6177 166.17 -83.6653 138.309 8.55314 PRESSAVG: 25960 -109.41 -13.0756 -47.8538 -60.2987 95.2079 115.09 -30.5471 103.438 4.052 GPRESSAVG: 25960 -109.088 -16.8729 -48.2336 -57.3112 93.6755 116.934 -32.0836 95.9204 4.40174 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 25960 CPU: 152.41, 0.00570908/step Wall: 152.41, 0.00570908/step, 0.000697776 hours remaining, 242.531250 MB of memory in use. ENERGY: 25960 1622.3253 9975.5996 13528.9296 103.9527 -244387.6444 12267.5483 79.1852 0.0000 17266.7857 -189543.3182 99.2325 -206810.1039 -189422.3230 99.1910 -28.5907 4.9680 768159.8698 -3.3832 -3.6701 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 26000 WRITING COORDINATES TO RESTART FILE AT STEP 26000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 26000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 26000 -218.598 151.457 -26.0264 112.451 -80.1061 -32.8638 1.62496 -16.3591 66.6634 GPRESSURE: 26000 -209.749 98.7275 -19.7382 117.897 -19.7866 -5.56613 -44.4531 -35.3578 99.7786 PRESSAVG: 26000 -72.6662 34.8067 -61.3957 -13.2184 54.8837 -3.63335 -31.2096 13.1081 4.74784 GPRESSAVG: 26000 -74.7175 32.093 -58.4515 -9.5914 56.0403 -4.61299 -30.6195 23.1545 6.33813 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 26000 CPU: 152.704, 0.00735479/step Wall: 152.704, 0.00735479/step, 0.000817199 hours remaining, 242.531250 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: 26000 1646.8129 9958.0701 13517.4242 111.0450 -244343.3903 12256.3656 84.5016 0.0000 17255.4177 -189513.7531 99.1671 -206769.1708 -189393.4759 99.4398 -77.3471 -43.2524 768454.5924 -4.3449 -4.1130 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 26000 PRESSURE: 26040 -246.261 -119.252 -38.8761 -141.497 -104.978 33.4548 -16.2577 54.6893 42.3915 GPRESSURE: 26040 -174.141 -89.5839 -1.7956 -117.994 -93.4754 82.5388 -30.7479 116.789 59.7829 PRESSAVG: 26040 -87.7744 14.4092 -89.398 -20.6623 62.2245 48.192 -64.4156 70.3036 3.24706 GPRESSAVG: 26040 -88.7964 17.8399 -90.7612 -23.7061 64.3998 51.6539 -64.327 62.8438 0.444228 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 26040 CPU: 152.93, 0.00564802/step Wall: 152.93, 0.00564802/step, 0.000564802 hours remaining, 242.531250 MB of memory in use. ENERGY: 26040 1596.8691 10002.3020 13505.8878 112.6189 -244340.2760 12236.5703 86.9470 0.0000 17282.0444 -189517.0366 99.3201 -206799.0810 -189395.0749 99.3271 -102.9489 -69.2777 768374.0807 -7.4343 -7.9842 PRESSURE: 26080 -107.425 -132.071 -126.13 -144.682 43.6296 88.0518 -107.675 111.459 15.5764 GPRESSURE: 26080 -75.122 -145.946 -179.835 -135.341 91.0768 83.7745 -66.2784 115.414 30.5965 PRESSAVG: 26080 18.0857 -1.97156 -78.3903 -18.2836 2.59994 59.9382 -58.5892 72.1685 5.6275 GPRESSAVG: 26080 18.6007 -3.7635 -80.6649 -17.0608 1.67651 56.5861 -53.2106 78.3946 5.87737 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 26080 CPU: 153.157, 0.00567178/step Wall: 153.157, 0.00567179/step, 0.000504159 hours remaining, 242.531250 MB of memory in use. ENERGY: 26080 1587.2606 9971.7622 13535.0610 103.9170 -244360.9071 12270.3464 88.3338 0.0000 17286.9132 -189517.3128 99.3481 -206804.2260 -189393.5504 99.5017 -16.0729 15.5171 767819.1225 8.7710 8.7182 PRESSURE: 26120 -148.856 115.665 1.97843 133.546 -35.851 122.635 27.226 126.26 -197.497 GPRESSURE: 26120 -101.396 112.189 -23.0324 117.991 -22.6745 114.174 -30.5543 159.262 -161.238 PRESSAVG: 26120 -18.5656 -52.7135 -62.6747 -48.7841 1.65088 56.4758 -43.1827 80.4103 -17.5888 GPRESSAVG: 26120 -16.9576 -55.8507 -60.7012 -51.2206 -2.45897 56.8853 -50.2377 78.1324 -14.4646 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 26120 CPU: 153.386, 0.0057196/step Wall: 153.386, 0.0057196/step, 0.000444858 hours remaining, 242.531250 MB of memory in use. ENERGY: 26120 1618.9620 9933.1867 13537.3360 101.1106 -244079.2003 12084.6510 83.8120 0.0000 17215.7981 -189504.3439 98.9394 -206720.1420 -189380.9321 99.2577 -127.4015 -95.1027 768425.4142 -11.5012 -11.2937 PRESSURE: 26160 -117.597 -135.3 -7.85801 -101.579 -109.056 -129.34 -1.70569 -167.949 76.5977 GPRESSURE: 26160 -100.711 -175.168 -6.82583 -71.1846 -28.5777 -142.531 13.2925 -101.641 84.1692 PRESSAVG: 26160 -28.4096 -91.0572 -43.0877 -64.8209 -12.2473 61.0968 -25.7897 44.2347 -16.8087 GPRESSAVG: 26160 -30.3152 -86.9521 -40.8053 -59.7617 -7.21161 66.3312 -25.8587 41.0999 -19.2704 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 26160 CPU: 153.616, 0.00574728/step Wall: 153.616, 0.00574728/step, 0.000383152 hours remaining, 242.531250 MB of memory in use. ENERGY: 26160 1659.3240 9973.9285 13502.3410 100.8958 -244248.2838 12187.3293 81.2568 0.0000 17270.0438 -189473.1647 99.2512 -206743.2085 -189352.6892 99.4650 -50.0184 -15.0398 768815.9615 -19.1552 -18.9324 PRESSURE: 26200 47.2617 -81.6795 -92.4831 -56.8568 6.3647 170.031 -90.994 101.261 -186.919 GPRESSURE: 26200 44.8273 -56.2929 -133.093 -23.2071 61.3019 165.782 -92.9294 143.465 -138.809 PRESSAVG: 26200 8.71117 -76.9834 -82.0016 -40.6186 64.6978 81.0656 -80.1035 25.6729 13.0718 GPRESSAVG: 26200 9.16798 -79.6385 -83.237 -45.0843 63.0294 74.0362 -76.1094 24.7782 14.0846 TIMING: 26200 CPU: 153.846, 0.00576341/step Wall: 153.846, 0.00576341/step, 0.000320189 hours remaining, 242.531250 MB of memory in use. ENERGY: 26200 1641.2591 9987.9996 13532.2032 105.3464 -244503.4252 12344.6782 85.4526 0.0000 17361.0239 -189445.4622 99.7740 -206806.4862 -189322.5994 99.5702 -44.4309 -10.8934 768093.4390 28.8269 28.7606 PRESSURE: 26240 56.89 113.12 -33.4538 136.203 137.826 131.739 -45.5273 65.2854 19.0807 GPRESSURE: 26240 79.238 82.1783 9.69084 157.2 185.392 106.708 -49.9422 -35.2425 44.2692 PRESSAVG: 26240 -50.3891 -28.4738 -44.2897 -7.44723 14.4171 85.5255 -46.8069 10.8661 -4.53171 GPRESSAVG: 26240 -52.7501 -32.0924 -37.4025 0.0939861 17.5583 92.5643 -51.9651 13.0983 -5.48974 TIMING: 26240 CPU: 154.073, 0.00567195/step Wall: 154.073, 0.00567195/step, 0.000252087 hours remaining, 242.531250 MB of memory in use. ENERGY: 26240 1634.3669 9976.4784 13501.6076 106.2983 -244337.0085 12320.1525 88.9844 0.0000 17314.2815 -189394.8390 99.5054 -206709.1205 -189274.4204 99.7095 71.2654 102.9665 768513.6300 -13.5012 -13.5605 PRESSURE: 26280 -24.0395 113.616 -27.5084 105.721 -67.6576 113.842 -45.7986 53.2795 138.116 GPRESSURE: 26280 -20.1645 107.656 -76.5054 22.059 1.86818 144.58 -107.153 51.3435 166.778 PRESSAVG: 26280 -52.1699 1.75995 -17.2687 13.947 41.9934 65.0125 -35.7952 1.45264 -17.5748 GPRESSAVG: 26280 -46.9916 9.4742 -28.3964 9.25197 37.6322 63.8211 -27.8391 -1.06596 -17.4744 TIMING: 26280 CPU: 154.303, 0.00573755/step Wall: 154.303, 0.00573755/step, 0.000191252 hours remaining, 242.531250 MB of memory in use. ENERGY: 26280 1650.4827 9995.6543 13511.4908 101.2480 -244159.3004 12179.4729 86.3545 0.0000 17272.4608 -189362.1364 99.2651 -206634.5972 -189242.1032 99.7481 15.4730 49.4938 768380.2369 -9.2504 -8.9446 PRESSURE: 26320 36.1319 -149.506 -58.5021 -178.118 149.807 -14.2415 -97.7428 -31.5063 -88.2836 GPRESSURE: 26320 60.2556 -108.226 25.4529 -138.587 199.085 -45.9184 -86.7241 -25.0169 -63.8123 PRESSAVG: 26320 -31.7598 -31.5237 -5.02728 -53.8553 48.1853 73.0657 -37.3055 35.2111 14.0864 GPRESSAVG: 26320 -37.3081 -30.9396 -1.46066 -57.016 50.6884 72.1574 -40.22 37.32 17.0655 TIMING: 26320 CPU: 154.531, 0.00570106/step Wall: 154.531, 0.00570106/step, 0.00012669 hours remaining, 242.531250 MB of memory in use. ENERGY: 26320 1640.2376 10021.5128 13527.9331 114.5369 -244462.1089 12304.1627 83.7854 0.0000 17429.6143 -189340.3261 100.1682 -206769.9404 -189216.1683 99.6691 32.5517 65.1761 767945.1195 10.1706 10.1486 PRESSURE: 26360 70.8889 158.909 -57.0897 126.902 80.3576 119.722 -115.798 109.267 -130.651 GPRESSURE: 26360 58.3435 127.162 -79.9285 66.2542 146.347 156.351 -139.663 112.333 -89.5872 PRESSAVG: 26360 -21.9244 11.122 3.94238 -25.2081 28.5263 46.9714 -41.1732 29.0206 25.4351 GPRESSAVG: 26360 -20.5883 5.75066 0.714697 -24.7962 28.4383 43.8672 -44.2356 30.1039 23.7307 TIMING: 26360 CPU: 154.759, 0.00569907/step Wall: 154.759, 0.00569908/step, 6.33231e-05 hours remaining, 242.531250 MB of memory in use. ENERGY: 26360 1641.1824 10021.3409 13521.2691 110.7166 -244445.3408 12332.6851 80.6069 0.0000 17413.1155 -189324.4243 100.0734 -206737.5397 -189201.6260 100.1037 6.8652 38.3678 768128.6948 10.6790 10.5269 PRESSURE: 26400 -60.5105 -35.5436 -31.3789 -55.7081 264.882 140.235 -61.2499 154.019 35.7959 GPRESSURE: 26400 17.9488 30.8018 40.6721 -1.66396 271.867 133.265 -72.02 132.702 49.5054 PRESSAVG: 26400 -30.7161 -52.3027 -19.3049 -77.4531 21.5075 88.3503 -67.4301 83.274 6.4755 GPRESSAVG: 26400 -30.8978 -45.953 -17.6109 -76.2108 22.7105 91.8713 -65.0578 88.5837 6.23522 TIMING: 26400 CPU: 154.989, 0.00574861/step Wall: 154.989, 0.00574861/step, 0 hours remaining, 242.531250 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: 26400 1644.5780 9984.9854 13503.8293 101.9023 -244391.5502 12315.6602 84.8552 0.0000 17421.0451 -189334.6948 100.1190 -206755.7398 -189211.8156 100.0632 80.0559 113.1070 768266.8321 -0.9110 -0.6507 TCL: Setting parameter langevintemp to 103 TCL: Setting parameter langevinpistontemp to 103 TCL: Running for 600 steps PRESSURE: 26400 -59.4698 -36.0721 -30.7464 -56.2367 261.235 141.126 -60.6174 154.91 38.6379 GPRESSURE: 26400 18.122 30.9368 40.5033 -1.52906 271.722 133.452 -72.1888 132.889 49.5533 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 26400 1644.5780 9984.9854 13503.8293 101.9023 -244391.5501 12315.6601 84.8552 0.0000 17420.5975 -189335.1423 100.1164 -206755.7398 -189213.6407 100.1164 80.1343 113.1325 768266.8321 80.1343 113.1325 PRESSURE: 26440 -51.0526 21.1804 -56.1725 9.08956 -280.365 -8.20121 -14.5005 5.07778 -224.795 GPRESSURE: 26440 -34.7873 -33.0598 -131.674 16.3629 -200.603 17.3699 -49.9754 53.3124 -220.625 PRESSAVG: 26440 27.0646 44.9774 -138.286 31.1448 -4.92411 35.5074 -129.923 53.2942 14.3072 GPRESSAVG: 26440 29.7102 41.1196 -134.39 30.3358 -3.74662 31.952 -132.192 46.8612 9.76866 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 26440 CPU: 155.231, 0.00574194/step Wall: 155.231, 0.00574194/step, 0.00089319 hours remaining, 242.488281 MB of memory in use. ENERGY: 26440 1653.7957 10005.9271 13517.0342 106.9887 -244312.8101 12179.0067 88.1964 0.0000 17447.6661 -189314.1951 100.2720 -206761.8613 -189192.0020 100.2188 -185.4042 -152.0050 768153.5007 12.1492 11.9107 PRESSURE: 26480 -14.6471 49.2404 -160.489 40.2104 -33.0294 117.278 -94.2646 99.485 143.661 GPRESSURE: 26480 25.1864 114.807 -119.81 103.714 -8.37319 167.722 -62.1872 33.6169 180.704 PRESSAVG: 26480 -57.6509 18.5847 -81.628 6.28638 57.3305 52.5659 -22.2834 51.1083 8.12166 GPRESSAVG: 26480 -58.5288 17.2658 -82.9932 12.6704 55.7198 57.701 -19.7948 47.6515 11.3432 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 26480 CPU: 155.463, 0.00579294/step Wall: 155.463, 0.00579293/step, 0.000836757 hours remaining, 242.488281 MB of memory in use. ENERGY: 26480 1638.5877 10040.4942 13508.1850 110.6126 -244418.7219 12341.3227 88.2842 0.0000 17396.1332 -189295.1024 99.9758 -206691.2356 -189172.9718 100.1540 31.9948 65.8392 767944.6423 2.6004 2.8447 PRESSURE: 26520 -0.593515 -22.0481 -88.4169 -3.03533 311.319 -114.998 -41.7614 -103.938 33.7539 GPRESSURE: 26520 32.4201 -32.2827 -108.356 -70.8306 355.231 -99.2669 -104.352 -138.511 56.2255 PRESSAVG: 26520 -58.0376 12.9109 -101.554 16.209 71.5093 -26.6741 -42.9368 -34.378 -7.64978 GPRESSAVG: 26520 -54.8419 16.6848 -102.032 9.70991 68.4211 -24.9642 -42.4304 -29.1947 -7.56574 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 26520 CPU: 155.693, 0.00576446/step Wall: 155.693, 0.00576446/step, 0.000768595 hours remaining, 242.531250 MB of memory in use. ENERGY: 26520 1655.4528 9983.8513 13502.6464 108.5591 -244436.3628 12385.1648 82.0833 0.0000 17461.6025 -189257.0026 100.3521 -206718.6050 -189134.0943 100.0212 114.8266 147.9588 767357.2240 1.9406 2.0045 PRESSURE: 26560 -181.932 -15.4532 21.7915 -10.114 -222.429 73.817 35.7453 117.7 -52.0612 GPRESSURE: 26560 -185.65 -18.9524 28.8889 8.51286 -163.548 99.6438 -1.88195 123.007 -7.51022 PRESSAVG: 26560 -44.9472 -9.92046 -52.2048 4.06468 83.0502 -12.0475 -24.1744 14.1047 -8.61392 GPRESSAVG: 26560 -49.9752 -8.59112 -54.3645 1.62086 87.0013 -21.1537 -21.0995 15.5277 -7.84413 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 26560 CPU: 155.924, 0.00577536/step Wall: 155.924, 0.00577536/step, 0.000705877 hours remaining, 242.531250 MB of memory in use. ENERGY: 26560 1666.2488 10001.9806 13532.4699 105.3366 -244262.3702 12255.9316 84.8904 0.0000 17424.0404 -189191.4720 100.1362 -206615.5124 -189068.0471 100.3902 -152.1407 -118.9028 768367.6375 9.8297 9.7273 PRESSURE: 26600 -7.92594 13.9473 -64.3946 22.6563 -8.89006 7.38083 -103.836 67.5349 12.4049 GPRESSURE: 26600 -29.8091 -14.5339 -77.398 49.7853 70.3758 -28.185 -77.729 100.821 50.9894 PRESSAVG: 26600 -47.1354 -32.0102 -17.63 -23.4542 46.8987 -42.5596 -30.1431 15.8331 8.80996 GPRESSAVG: 26600 -45.655 -39.1847 -16.4169 -19.441 44.955 -35.437 -34.9035 10.0741 9.51551 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 26600 CPU: 156.158, 0.00582781/step Wall: 156.158, 0.00582781/step, 0.000647534 hours remaining, 242.531250 MB of memory in use. ENERGY: 26600 1657.5798 9980.0988 13510.9379 110.8091 -244232.6006 12276.4301 83.0795 0.0000 17450.5942 -189163.0710 100.2888 -206613.6653 -189036.5389 100.3940 -1.4704 30.5187 768123.2244 2.8578 2.9385 PRESSURE: 26640 -106.474 92.8714 9.72136 99.7683 -93.459 -10.4018 -25.5721 23.5323 35.0668 GPRESSURE: 26640 -60.1093 106.589 18.0162 50.2953 -27.2184 13.5889 -31.3361 106.059 15.3973 PRESSAVG: 26640 22.8902 21.4448 -66.0174 28.3262 -30.2259 -18.9584 -109.505 29.9312 -24.2616 GPRESSAVG: 26640 21.7357 22.7171 -63.2577 31.471 -29.7002 -24.6453 -108.298 44.9747 -23.2969 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 26640 CPU: 156.387, 0.00573704/step Wall: 156.387, 0.00573704/step, 0.000573704 hours remaining, 242.531250 MB of memory in use. ENERGY: 26640 1657.8251 9979.9955 13532.4763 107.5068 -244010.6087 11999.1435 89.9712 0.0000 17499.7787 -189143.9115 100.5715 -206643.6903 -189018.4424 100.2261 -54.9554 -23.9768 768546.8085 -10.5324 -10.4205 PRESSURE: 26680 -81.221 -158.159 -17.0469 -173.513 -214.362 -51.0574 -26.4731 -7.43234 160.934 GPRESSURE: 26680 -77.3193 -117.814 -34.5506 -178.303 -140.413 -81.7214 -62.8963 38.5722 183.291 PRESSAVG: 26680 -49.8135 7.07517 -68.1453 1.83149 9.96014 9.81941 -93.3475 50.8253 7.26884 GPRESSAVG: 26680 -48.8567 10.413 -73.3326 -5.47439 9.47743 7.62905 -93.2879 41.4427 6.00078 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 26680 CPU: 156.618, 0.00577446/step Wall: 156.618, 0.00577446/step, 0.000513285 hours remaining, 242.531250 MB of memory in use. ENERGY: 26680 1646.6090 10054.1607 13508.8812 107.5330 -244253.0764 12158.6682 85.2909 0.0000 17554.3485 -189137.5848 100.8851 -206691.9334 -189011.6719 100.5568 -44.8832 -11.4804 767939.0121 -10.8615 -11.1262 PRESSURE: 26720 -219.879 50.4634 -66.4627 37.5959 -178.827 74.1235 -87.3599 101.086 -52.1795 GPRESSURE: 26720 -154.622 6.12299 -53.1182 32.6387 -117.393 115.884 -114.882 -2.52405 -74.6266 PRESSAVG: 26720 -2.42847 -36.3209 -70.3595 -52.5938 -3.45498 61.2013 -83.3934 102.5 -3.44147 GPRESSAVG: 26720 -0.299587 -39.3705 -64.3926 -45.1639 -2.49401 67.7277 -82.8946 93.4165 -5.97868 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 26720 CPU: 156.848, 0.00575284/step Wall: 156.848, 0.00575284/step, 0.000447443 hours remaining, 242.531250 MB of memory in use. ENERGY: 26720 1651.1092 10032.7436 13526.0230 106.6873 -244190.6534 12078.2071 83.5337 0.0000 17566.0090 -189146.3404 100.9521 -206712.3494 -189019.9560 100.6199 -150.2950 -115.5473 768329.6774 -3.1083 -2.9241 PRESSURE: 26760 -105.492 22.7922 50.9536 32.0011 83.326 115.126 53.7774 111.729 33.5588 GPRESSURE: 26760 -44.4508 82.3274 71.8581 21.6693 124.506 129.322 14.8247 224.543 39.7633 PRESSAVG: 26760 -47.5557 56.766 -77.1141 52.5599 72.8469 33.8715 -84.3687 40.5694 7.65264 GPRESSAVG: 26760 -47.7655 59.3182 -83.606 42.6284 67.5314 30.8618 -83.8464 50.2745 12.794 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 26760 CPU: 157.078, 0.00574948/step Wall: 157.078, 0.00574948/step, 0.000383299 hours remaining, 242.531250 MB of memory in use. ENERGY: 26760 1657.4809 10040.8093 13521.3222 109.2406 -244284.3569 12216.1635 83.4772 0.0000 17503.7014 -189152.1619 100.5940 -206655.8633 -189032.0921 100.7054 3.7978 39.9394 768417.9969 10.9813 10.8533 PRESSURE: 26800 64.5372 -117.674 -141.007 -94.6938 56.5278 36.7959 -147.354 -9.91918 216.277 GPRESSURE: 26800 110.107 -130.797 -84.2355 -125.739 115.311 66.4193 -127.565 10.1423 204.434 PRESSAVG: 26800 -63.792 -65.2613 -21.77 -47.671 47.0621 79.3046 -22.6101 51.9318 7.15311 GPRESSAVG: 26800 -67.002 -60.2265 -19.1044 -48.1287 55.4388 78.2331 -20.0354 50.7267 2.3768 TIMING: 26800 CPU: 157.31, 0.00579993/step Wall: 157.31, 0.00579993/step, 0.000322218 hours remaining, 242.531250 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: 26800 1623.5094 10032.0650 13495.7153 112.0650 -244396.7023 12412.4128 84.5790 0.0000 17523.4907 -189112.8650 100.7077 -206636.3557 -188984.8244 100.4789 112.4474 143.2838 768168.5247 -3.1923 -3.0622 PRESSURE: 26840 -364.066 -19.5265 -50.8477 33.8466 -77.6252 90.9447 -88.6916 32.7151 -220.248 GPRESSURE: 26840 -350.163 -38.1476 -24.1333 82.8232 -59.081 107.029 -145.413 -50.7139 -151.784 PRESSAVG: 26840 -114.875 -2.33274 -39.6666 35.2414 104.974 -11.8069 -63.4801 -62.9282 20.3172 GPRESSAVG: 26840 -110.977 -9.14887 -35.8681 44.8203 97.1014 -10.8473 -69.4017 -65.6352 24.6135 TIMING: 26840 CPU: 157.537, 0.00567834/step Wall: 157.537, 0.00567834/step, 0.000252371 hours remaining, 242.531250 MB of memory in use. ENERGY: 26840 1665.8944 10072.4851 13482.4171 113.2507 -243942.4905 11928.1146 83.7647 0.0000 17492.0388 -189104.5250 100.5270 -206596.5639 -188980.8673 100.5564 -220.6465 -187.0093 768800.0102 3.4721 3.5794 PRESSURE: 26880 208.786 -26.7437 -109.933 8.80207 92.5139 104.542 -143.022 50.615 21.4815 GPRESSURE: 26880 255.848 -7.33747 -143.288 13.3617 118.41 87.3056 -172.724 60.7637 49.1879 PRESSAVG: 26880 9.68665 -62.6271 -46.5453 -15.0545 -7.63478 57.7162 -85.236 7.22421 8.70748 GPRESSAVG: 26880 7.18183 -66.0701 -47.4319 -15.0329 -0.289748 59.146 -81.371 6.78009 4.15197 TIMING: 26880 CPU: 157.764, 0.00567234/step Wall: 157.764, 0.00567234/step, 0.000189078 hours remaining, 242.531250 MB of memory in use. ENERGY: 26880 1642.5952 10048.0244 13516.2959 112.9175 -244261.7748 12237.8628 82.8670 0.0000 17528.7528 -189092.4592 100.7380 -206621.2120 -188964.5724 100.7064 107.5936 141.1487 767628.5050 3.5864 3.6814 PRESSURE: 26920 70.8555 -58.8295 -67.9282 -55.4732 140.518 -98.9003 -88.5329 -104.751 -138.648 GPRESSURE: 26920 125.164 -8.05532 -42.7788 -107.065 148.239 -106.94 -99.3041 0.999393 -101.28 PRESSAVG: 26920 -50.245 20.1484 -76.3255 45.0221 88.4492 88.9308 -102.727 57.3066 18.8792 GPRESSAVG: 26920 -46.2592 22.0347 -73.7059 44.2064 83.5308 86.4305 -104.999 57.7036 19.1177 TIMING: 26920 CPU: 157.994, 0.00575113/step Wall: 157.994, 0.00575113/step, 0.000127803 hours remaining, 242.535156 MB of memory in use. ENERGY: 26920 1641.8016 10083.7940 13519.3470 108.8924 -244420.6706 12340.6912 88.3707 0.0000 17551.5710 -189086.2027 100.8691 -206637.7737 -188961.8896 100.9228 24.2419 57.3741 767369.4438 19.0278 18.7965 PRESSURE: 26960 -322.669 64.6403 -43.5528 29.6867 -235.974 161.762 -57.1526 180.984 -317.071 GPRESSURE: 26960 -314.72 27.4804 -50.4104 40.3345 -220.915 196.294 -33.9174 127.821 -234.191 PRESSAVG: 26960 -54.925 -26.5107 -103.267 -48.6243 72.0431 47.2768 -121.302 52.688 -17.3853 GPRESSAVG: 26960 -57.8457 -17.2836 -105.568 -55.4471 72.3864 46.8241 -119.822 55.3566 -15.9552 TIMING: 26960 CPU: 158.222, 0.00569331/step Wall: 158.222, 0.00569331/step, 6.3259e-05 hours remaining, 242.535156 MB of memory in use. ENERGY: 26960 1635.8946 10098.7297 13479.8396 110.8301 -244049.1912 11954.4428 86.6630 0.0000 17600.8676 -189081.9237 101.1524 -206682.7914 -188955.7617 100.7113 -291.9046 -256.6088 768092.8572 -0.0891 -0.4715 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 27000 WRITING COORDINATES TO RESTART FILE AT STEP 27000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 27000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 27000 -140.707 69.0084 -107.124 41.4584 93.1229 -32.4012 -98.2077 -15.0662 252.226 GPRESSURE: 27000 -60.3505 79.8291 -128.046 74.6907 112.812 -23.2641 -115.264 -29.0795 242.828 PRESSAVG: 27000 -3.66288 29.7942 -145.043 -4.26556 -2.68521 35.2001 -148.182 61.1097 13.1277 GPRESSAVG: 27000 -2.14128 21.0153 -149.332 -0.921947 -4.33252 35.1531 -152.41 61.1852 13.3323 TIMING: 27000 CPU: 158.492, 0.00675531/step Wall: 158.492, 0.00675531/step, 0 hours remaining, 242.535156 MB of memory in use. ENERGY: 27000 1639.3812 10047.3228 13504.4337 108.5393 -244097.3621 12162.2817 79.1505 0.0000 17466.5672 -189089.6858 100.3806 -206556.2530 -188963.8031 100.5902 68.2140 98.4295 767866.9031 2.2599 2.2862 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27000 TCL: Setting parameter langevintemp to 104 TCL: Setting parameter langevinpistontemp to 104 TCL: Running for 600 steps PRESSURE: 27000 -143.208 69.9204 -107.124 42.3704 92.4975 -32.6127 -98.2076 -15.2778 252.484 GPRESSURE: 27000 -60.3076 79.718 -128.126 74.5796 112.975 -23.4026 -115.344 -29.2181 243.002 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 27000 1639.3812 10047.3228 13504.4337 108.5393 -244097.3632 12162.2818 79.1505 0.0000 17466.1155 -189090.1385 100.3780 -206556.2540 -188965.7130 100.3780 67.2578 98.5566 767866.9031 67.2578 98.5566 PRESSURE: 27040 -101.322 -11.0363 -12.8097 -10.0079 -205.669 141.612 18.7952 141.197 16.7632 GPRESSURE: 27040 -85.0789 -15.624 51.6637 -20.3238 -116.98 144.249 -8.46396 129.17 13.912 PRESSAVG: 27040 -31.6912 23.3503 -159.092 13.5786 38.8887 -1.01572 -138.272 7.92675 -12.5568 GPRESSAVG: 27040 -31.9249 23.0829 -155.281 17.3569 42.3962 4.27135 -130.723 5.76525 -15.2095 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27040 CPU: 158.736, 0.00573445/step Wall: 158.736, 0.00573445/step, 0.000892025 hours remaining, 242.535156 MB of memory in use. ENERGY: 27040 1669.9032 10022.8330 13551.8922 111.3015 -244206.1544 12198.4176 82.3934 0.0000 17506.2952 -189063.1182 100.6089 -206569.4134 -188939.2503 100.7263 -96.7425 -62.7155 768417.1541 -1.7864 -1.5794 PRESSURE: 27080 -84.6168 36.1027 -138.697 33.0317 -64.9547 -173.903 -80.7674 -171.687 88.5548 GPRESSURE: 27080 -13.2773 16.502 -186.882 -41.0533 -53.6786 -202.142 -79.1626 -121.792 107.424 PRESSAVG: 27080 -31.0224 42.6283 -73.9589 41.3343 6.97728 36.05 -27.024 33.7367 -5.33555 GPRESSAVG: 27080 -30.7483 41.006 -73.9712 38.5793 5.5316 29.0296 -32.723 41.7795 -4.0572 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27080 CPU: 158.963, 0.00568824/step Wall: 158.963, 0.00568824/step, 0.000821635 hours remaining, 242.535156 MB of memory in use. ENERGY: 27080 1660.1068 10082.5835 13523.0737 108.7885 -244349.4779 12366.4695 87.3510 0.0000 17505.9597 -189015.1453 100.6070 -206521.1050 -188889.8967 100.8463 -20.3389 13.4895 767924.4890 -9.7936 -9.7580 PRESSURE: 27120 -132.995 95.9709 -111.598 83.3035 -217.526 67.4461 -66.8933 45.6691 112.499 GPRESSURE: 27120 -150.669 115.683 -121.434 118.262 -126.028 -1.56783 -69.9339 95.6027 146.691 PRESSAVG: 27120 -17.4777 -7.59885 -139.067 -10.7422 34.9064 33.5354 -84.7463 23.376 18.7068 GPRESSAVG: 27120 -18.8154 -1.80962 -138.576 -10.1623 36.6 34.0608 -85.6511 22.0194 19.1938 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27120 CPU: 159.194, 0.00576121/step Wall: 159.194, 0.00576121/step, 0.000768162 hours remaining, 242.535156 MB of memory in use. ENERGY: 27120 1665.5187 10065.8775 13514.2268 113.7387 -244258.5801 12279.5425 96.0010 0.0000 17560.4869 -188963.1880 100.9204 -206523.6749 -188839.7539 100.9645 -79.3406 -43.3353 768384.7964 12.0452 12.3262 PRESSURE: 27160 -7.27584 -53.5937 -90.4499 -86.0166 128.222 -8.15877 -82.3055 -57.7496 112.801 GPRESSURE: 27160 44.6902 -73.5091 -69.7629 -162.072 137.469 -28.175 -89.5672 -28.8957 140.383 PRESSAVG: 27160 -58.1292 3.94079 -124.814 -23.1197 63.0423 51.9496 -98.1292 18.8083 -6.2745 GPRESSAVG: 27160 -60.9639 -4.03517 -124.735 -20.0025 63.7917 51.3313 -90.5429 15.5642 -5.28588 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27160 CPU: 159.424, 0.00575672/step Wall: 159.424, 0.00575672/step, 0.0007036 hours remaining, 242.535156 MB of memory in use. ENERGY: 27160 1653.1374 10087.4094 13511.9202 98.8075 -244329.8760 12311.7198 87.4774 0.0000 17644.8716 -188934.5328 101.4053 -206579.4044 -188806.2598 101.1124 77.9157 107.5140 768138.8135 -0.4538 -0.8194 PRESSURE: 27200 -81.6493 -76.3791 -189.89 -104.372 31.5514 37.7976 -201.368 -14.5585 -82.712 GPRESSURE: 27200 -78.2424 -32.2586 -173.48 -142.967 84.076 -8.68036 -129.809 11.1687 -45.4931 PRESSAVG: 27200 -29.261 -57.5987 -124.404 -88.0455 24.8317 31.4359 -130.722 -23.6716 19.3998 GPRESSAVG: 27200 -25.8308 -47.1228 -121.664 -89.8445 22.4224 31.0975 -135.584 -26.9743 19.2279 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27200 CPU: 159.654, 0.00574529/step Wall: 159.654, 0.00574529/step, 0.000638365 hours remaining, 242.535156 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: 27200 1659.6467 10117.4955 13510.3910 113.2601 -244252.1742 12221.5385 80.3366 0.0000 17650.7861 -188898.7197 101.4393 -206549.5058 -188770.2356 101.3761 -44.2700 -13.2198 768150.2147 4.9902 5.2732 PRESSURE: 27240 -94.0348 99.0161 95.6615 100.85 110.356 55.4631 62.9987 99.4787 -337.205 GPRESSURE: 27240 -36.4286 82.2228 90.0533 80.2802 106.403 112.256 23.2457 73.7746 -294.938 PRESSAVG: 27240 -44.3653 9.27261 -30.928 -4.40308 106.673 25.9018 -48.4041 27.644 -3.95335 GPRESSAVG: 27240 -43.9643 6.83413 -36.9248 -10.2547 105.72 26.6987 -47.1978 28.5553 -3.91119 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27240 CPU: 159.883, 0.00573135/step Wall: 159.883, 0.00573135/step, 0.000573135 hours remaining, 242.535156 MB of memory in use. ENERGY: 27240 1663.2073 10092.6466 13541.5427 108.1396 -244168.3195 12190.6271 83.9865 0.0000 17625.4844 -188862.6853 101.2939 -206488.1697 -188737.8749 101.3214 -106.9613 -74.9878 768013.6686 19.4514 19.2815 PRESSURE: 27280 156.73 115.9 -65.9598 166.887 -73.6725 -38.3655 -165.599 38.0903 2.85487 GPRESSURE: 27280 127.894 67.3035 -66.9964 210.925 57.7664 -114.806 -110.944 80.4149 0.527384 PRESSAVG: 27280 -46.521 -52.4197 -16.4603 -20.9494 44.8876 -24.1115 -85.7964 33.3496 0.0160837 GPRESSAVG: 27280 -51.0486 -46.6912 -17.0524 -21.5272 47.3549 -21.4298 -85.218 32.5809 1.15083 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27280 CPU: 160.114, 0.0057859/step Wall: 160.114, 0.0057859/step, 0.000514302 hours remaining, 242.535156 MB of memory in use. ENERGY: 27280 1640.8960 10018.7863 13529.0547 102.9473 -244145.0098 12219.7240 89.6850 0.0000 17717.8365 -188826.0800 101.8246 -206543.9165 -188695.2483 101.3598 28.6376 62.0625 768070.0644 -0.5391 -0.8476 PRESSURE: 27320 26.521 59.3491 -36.8585 115.691 150.993 103.385 -118.058 180.901 279.828 GPRESSURE: 27320 106.851 1.56938 -25.0529 102.293 122.399 100.451 -167.649 211.102 311.527 PRESSAVG: 27320 2.69258 -12.3937 21.558 41.8012 -18.4458 65.9945 -69.7409 149.952 -3.70684 GPRESSAVG: 27320 4.65016 -22.7835 24.9579 47.5443 -17.7683 65.3455 -70.6008 152.17 -5.938 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27320 CPU: 160.344, 0.0057438/step Wall: 160.344, 0.00574379/step, 0.000446739 hours remaining, 242.535156 MB of memory in use. ENERGY: 27320 1665.6165 10129.1057 13503.3054 112.6764 -244478.5432 12457.2081 88.6405 0.0000 17688.0223 -188833.9682 101.6533 -206521.9906 -188711.1033 101.4894 152.4473 180.2590 767587.4791 -6.4867 -6.3520 PRESSURE: 27360 -234.963 -60.429 -99.7967 -17.0666 -201.812 56.3852 -133.088 95.3719 41.2086 GPRESSURE: 27360 -176.554 -73.9958 -65.8531 54.49 -178.661 -50.6551 -110.8 50.7412 62.6344 PRESSAVG: 27360 -33.1722 -18.0871 21.9867 38.1671 42.1557 14.3948 -42.425 71.2222 0.857495 GPRESSAVG: 27360 -31.2415 -13.6217 28.1555 38.3114 40.8843 9.67311 -48.9072 73.2217 0.483149 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27360 CPU: 160.575, 0.00576099/step Wall: 160.575, 0.00576099/step, 0.000384066 hours remaining, 242.535156 MB of memory in use. ENERGY: 27360 1696.1117 10036.2868 13555.3937 111.0636 -244179.4932 12126.8406 91.4026 0.0000 17764.8209 -188797.5733 102.0947 -206562.3941 -188673.6715 101.6001 -131.8554 -97.5268 768368.4375 3.2803 3.3753 PRESSURE: 27400 -57.9112 69.3408 -100.689 98.4315 45.418 195.065 -91.1556 142.245 53.8845 GPRESSURE: 27400 -23.1886 21.1024 -137.107 114.503 74.1997 192.648 -97.408 106.215 89.6987 PRESSAVG: 27400 31.6435 42.5771 -29.7662 71.336 -6.03657 6.19887 -34.3016 4.45913 -20.1643 GPRESSAVG: 27400 28.7147 41.9777 -38.4085 68.6281 -5.42683 9.45144 -32.3112 2.3102 -18.0088 TIMING: 27400 CPU: 160.802, 0.00569505/step Wall: 160.802, 0.00569505/step, 0.000316392 hours remaining, 242.535156 MB of memory in use. ENERGY: 27400 1653.6052 10045.1093 13522.4184 100.7468 -244131.3128 12177.9912 89.9425 0.0000 17775.8426 -188765.6568 102.1580 -206541.4995 -188641.0658 101.8060 13.7971 46.9033 767928.8787 1.8142 1.7597 PRESSURE: 27440 -283.941 102.73 92.7968 106.085 11.0977 119.899 134.771 5.58975 -15.4094 GPRESSURE: 27440 -275.172 166.815 20.7482 59.3241 44.8701 112.418 149.009 55.136 44.1915 PRESSAVG: 27440 -39.4499 56.1639 -40.3481 76.6056 17.8415 83.8014 -17.131 -1.37276 -2.25427 GPRESSAVG: 27440 -40.1403 60.915 -38.5328 73.1521 19.4805 86.6212 -15.2353 -2.52685 -3.20157 TIMING: 27440 CPU: 161.032, 0.00574341/step Wall: 161.032, 0.00574341/step, 0.000255263 hours remaining, 242.535156 MB of memory in use. ENERGY: 27440 1681.0962 10083.6807 13553.9952 111.1042 -244074.4397 12106.8077 84.8947 0.0000 17715.2969 -188737.5641 101.8101 -206452.8610 -188613.7798 101.8518 -96.0841 -62.0367 767711.4998 -7.9542 -7.9538 PRESSURE: 27480 23.2042 70.1479 -146.639 72.4823 11.5635 81.5557 -115.42 -11.0947 -239.81 GPRESSURE: 27480 13.301 42.3692 -103.082 35.323 38.7565 48.1785 -103.917 31.2131 -155.97 PRESSAVG: 27480 -76.1432 35.7097 -124.246 37.0715 54.5871 76.4193 -81.5648 -32.1176 13.3026 GPRESSAVG: 27480 -74.6245 32.1518 -124.492 39.5013 53.7751 70.0203 -79.2477 -27.2212 12.6367 TIMING: 27480 CPU: 161.262, 0.00573785/step Wall: 161.262, 0.00573785/step, 0.000191262 hours remaining, 242.535156 MB of memory in use. ENERGY: 27480 1691.8085 10131.0628 13500.0013 103.2343 -244034.8127 12052.9269 86.0841 0.0000 17687.0091 -188782.6856 101.6475 -206469.6948 -188658.0098 101.8491 -68.3475 -34.6374 767761.4114 -2.7511 -2.7376 PRESSURE: 27520 56.9287 -14.7651 -108.747 -20.7024 165.864 53.1263 -98.5811 3.30031 -243.674 GPRESSURE: 27520 99.6813 30.3178 -173.898 47.6495 186.517 28.9364 -72.2609 -34.8509 -208.685 PRESSAVG: 27520 -35.4886 -16.9087 -102.814 -22.2905 64.7205 8.26115 -84.4176 -64.246 31.6366 GPRESSAVG: 27520 -34.8996 -24.3451 -99.7232 -16.6064 63.8591 16.5933 -87.036 -66.0938 32.3531 TIMING: 27520 CPU: 161.49, 0.00571767/step Wall: 161.49, 0.00571767/step, 0.000127059 hours remaining, 242.535156 MB of memory in use. ENERGY: 27520 1679.8258 10140.1857 13487.6178 111.6005 -244229.9494 12208.6476 83.4820 0.0000 17752.4328 -188766.1573 102.0235 -206518.5901 -188637.3605 101.7933 -6.9604 25.8375 767638.0252 20.2895 20.4375 PRESSURE: 27560 -85.8207 134.247 -171.735 81.8812 -153.349 28.2558 -162.011 72.3844 -77.8209 GPRESSURE: 27560 -132.831 99.8941 -181.371 26.7017 -90.0715 40.3536 -116.215 58.1012 3.53766 PRESSAVG: 27560 -100.826 31.1525 -168.091 4.30069 82.2638 18.4414 -152.826 14.2294 -1.66762 GPRESSAVG: 27560 -103.894 36.1803 -172.136 1.10367 83.7822 15.778 -145.779 9.0618 -0.404445 TIMING: 27560 CPU: 161.722, 0.00578644/step Wall: 161.722, 0.00578644/step, 6.42937e-05 hours remaining, 242.535156 MB of memory in use. ENERGY: 27560 1700.1908 10079.6969 13483.6879 104.9431 -244047.6691 12165.0140 83.2797 0.0000 17658.9921 -188771.8645 101.4865 -206430.8565 -188642.6103 101.7885 -105.6636 -73.1217 767419.9082 -6.7432 -6.8386 PRESSURE: 27600 147.105 -79.0892 -99.6305 -133.924 345.777 -12.9948 -104.927 63.8507 145.734 GPRESSURE: 27600 204.528 -66.6604 -83.653 -23.447 358.782 -72.1167 -54.2047 108.849 181.565 PRESSAVG: 27600 -30.6832 41.8293 -92.2429 -16.2794 73.7946 -9.93925 -87.5352 55.0375 -14.051 GPRESSAVG: 27600 -27.5298 42.6695 -90.5396 -16.9332 70.2778 -8.41687 -90.7867 54.5885 -12.4021 TIMING: 27600 CPU: 161.954, 0.00581758/step Wall: 161.954, 0.00581759/step, 0 hours remaining, 242.535156 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: 27600 1670.2200 10041.3934 13484.4876 114.2500 -244259.9814 12390.5465 82.8884 0.0000 17695.6110 -188780.5846 101.6969 -206476.1956 -188654.3967 101.7688 212.8721 248.2917 766699.6465 9.6868 10.1153 TCL: Setting parameter langevintemp to 105 TCL: Setting parameter langevinpistontemp to 105 TCL: Running for 600 steps PRESSURE: 27600 145.371 -77.2891 -99.4869 -132.123 345.666 -13.7878 -104.783 63.0578 147.052 GPRESSURE: 27600 204.383 -66.5834 -83.6113 -23.3699 358.665 -71.9065 -54.1632 109.06 181.702 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 27600 1670.2200 10041.3934 13484.4876 114.2500 -244259.9806 12390.5465 82.8884 0.0000 17695.1587 -188781.0360 101.6943 -206476.1947 -188654.7524 101.6943 212.6962 248.2501 766699.6465 212.6962 248.2501 PRESSURE: 27640 -47.2125 78.5034 -227.129 60.7949 -5.39273 25.1412 -228.017 89.4228 -87.5025 GPRESSURE: 27640 -53.1479 5.44543 -206.708 37.8958 63.9958 47.7227 -279.695 124.038 -44.9171 PRESSAVG: 27640 -94.4072 45.535 -93.7928 3.31035 81.4954 21.3864 -97.3501 98.5268 -25.398 GPRESSAVG: 27640 -94.5652 43.3673 -93.915 8.51476 84.2604 21.8576 -104.04 104.984 -28.3227 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27640 CPU: 162.195, 0.00569787/step Wall: 162.195, 0.00569787/step, 0.000886335 hours remaining, 242.496094 MB of memory in use. ENERGY: 27640 1682.3608 10104.1075 13500.1860 110.5582 -244072.8244 12185.0402 89.7574 0.0000 17678.4313 -188722.3831 101.5982 -206400.8144 -188595.9445 101.5482 -46.7026 -11.3564 767531.7895 -12.7699 -12.8758 PRESSURE: 27680 -118.613 -77.3533 -89.7383 -40.4847 -157.323 9.51127 -60.2487 29.3445 5.73362 GPRESSURE: 27680 -62.4358 5.83741 -72.1219 12.2507 -125.589 -1.72394 -46.2562 6.31155 19.9621 PRESSAVG: 27680 -61.9025 -16.0105 -118.669 3.37675 83.104 -5.35086 -105.702 36.351 -1.97056 GPRESSAVG: 27680 -60.3001 -14.6854 -117.991 -3.05656 85.382 -8.3864 -98.1556 30.2309 -4.90252 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27680 CPU: 162.428, 0.00583735/step Wall: 162.428, 0.00583735/step, 0.000843173 hours remaining, 242.535156 MB of memory in use. ENERGY: 27680 1668.3235 10078.3863 13518.7231 106.5736 -244162.7347 12250.8632 84.4672 0.0000 17757.1318 -188698.2661 102.0505 -206455.3979 -188571.6042 101.9395 -90.0675 -56.0211 767692.7701 6.4103 6.7264 PRESSURE: 27720 -60.9123 43.0923 -148.853 63.5144 74.4909 -121.499 -92.281 -135.394 -113.003 GPRESSURE: 27720 -35.0478 -32.1053 -140.668 -10.8658 128.73 -132.099 -50.3645 -72.7434 -103.575 PRESSAVG: 27720 -66.5243 -21.2443 -58.6224 5.28078 101.993 40.255 -20.7804 41.8081 -5.24633 GPRESSAVG: 27720 -69.1523 -23.2401 -64.1637 8.00242 101.379 42.7031 -26.1226 43.6483 -2.53717 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27720 CPU: 162.658, 0.00574722/step Wall: 162.658, 0.00574722/step, 0.000766297 hours remaining, 242.492188 MB of memory in use. ENERGY: 27720 1690.0540 10045.9995 13534.2946 108.6829 -244271.0809 12332.1011 81.6754 0.0000 17785.2165 -188693.0569 102.2119 -206478.2734 -188563.1731 102.0545 -33.1414 -3.2977 767055.9840 10.0740 9.8963 PRESSURE: 27760 -31.8854 48.6219 19.1496 76.0356 -82.9176 39.5675 78.8645 9.32507 -162.788 GPRESSURE: 27760 60.1135 49.1323 -0.739598 121.929 -77.0556 5.08227 3.09234 47.0199 -153.418 PRESSAVG: 27760 -19.8318 27.8535 -105.313 49.4302 65.5758 35.0709 -43.6066 6.91367 21.4902 GPRESSAVG: 27760 -20.2044 26.8793 -101.211 48.4611 66.7433 31.5307 -38.6384 4.9407 20.1157 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27760 CPU: 162.888, 0.00574681/step Wall: 162.888, 0.00574681/step, 0.000702388 hours remaining, 242.492188 MB of memory in use. ENERGY: 27760 1690.6517 10067.8856 13495.0675 112.1430 -243997.7840 12146.3253 85.4143 0.0000 17709.7278 -188690.5687 101.7780 -206400.2966 -188568.0856 102.2153 -92.5304 -56.7869 767683.2405 22.4114 22.2182 PRESSURE: 27800 -8.98379 66.4968 -80.0568 112.465 45.6118 56.5944 -63.1827 68.4075 93.1565 GPRESSURE: 27800 20.4596 58.2096 -57.9029 28.0951 118.033 84.6829 -23.2663 76.7011 86.966 PRESSAVG: 27800 -101.191 -25.0508 -70.5076 14.0924 60.5748 42.8869 -26.6807 30.4555 -0.0696761 GPRESSAVG: 27800 -97.7178 -22.9465 -65.3711 15.2616 57.7077 43.411 -30.9235 36.4309 -0.914329 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27800 CPU: 163.119, 0.00576936/step Wall: 163.119, 0.00576936/step, 0.00064104 hours remaining, 242.492188 MB of memory in use. ENERGY: 27800 1673.0791 10182.9082 13526.7954 116.8808 -244172.3075 12150.2456 86.6213 0.0000 17817.3318 -188618.4452 102.3965 -206435.7770 -188492.7443 102.0565 43.2615 75.1530 767148.7117 -13.5621 -13.6415 PRESSURE: 27840 -48.7897 -78.5098 -55.2219 -28.4652 6.37144 22.4049 -60.0631 17.3009 108.745 GPRESSURE: 27840 -34.7227 -48.0783 -29.3557 105.784 52.172 -31.0877 -81.2745 -80.0481 144.145 PRESSAVG: 27840 -37.3944 -5.71826 -51.4331 43.411 60.4252 2.99761 -52.2423 10.9661 -8.82577 GPRESSAVG: 27840 -39.7853 -9.86341 -53.5771 44.3644 60.1406 3.10794 -47.7274 3.53111 -7.15033 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27840 CPU: 163.349, 0.00575711/step Wall: 163.349, 0.0057571/step, 0.00057571 hours remaining, 242.449219 MB of memory in use. ENERGY: 27840 1660.0816 10065.3574 13540.6682 122.3550 -244006.7756 12112.3706 87.0978 0.0000 17815.4258 -188603.4193 102.3855 -206418.8450 -188479.4615 102.3354 22.1091 53.8649 767267.7916 4.7350 4.4017 PRESSURE: 27880 -104.431 7.61867 65.9535 39.8783 -117.584 121.905 19.3041 123.227 -175.22 GPRESSURE: 27880 -105.863 -59.0937 50.262 14.4076 -38.5631 143.718 10.0975 85.7626 -154.081 PRESSAVG: 27880 -8.69033 -70.9123 -33.0879 -28.2013 58.6054 44.5725 -57.9659 44.7227 23.8534 GPRESSAVG: 27880 -10.8826 -69.9147 -33.2545 -25.983 63.3077 44.6292 -61.6841 46.312 22.3699 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27880 CPU: 163.578, 0.00571301/step Wall: 163.578, 0.00571302/step, 0.000507824 hours remaining, 242.496094 MB of memory in use. ENERGY: 27880 1668.4252 10180.4168 13552.5243 105.2046 -243987.2518 12090.0735 86.7158 0.0000 17725.9725 -188577.9191 101.8714 -206303.8916 -188454.6245 102.2010 -132.4115 -99.5022 767339.1128 24.5895 24.9317 PRESSURE: 27920 -156.527 -34.9147 -189.051 -54.5047 97.1684 -52.2418 -219.052 -70.9447 -81.3622 GPRESSURE: 27920 -68.4272 8.19026 -164.13 -66.4667 92.5273 -86.688 -134.799 -3.06044 -73.3361 PRESSAVG: 27920 -99.9066 -53.2431 -32.1227 -42.3618 82.5667 -12.0529 -77.0876 -28.7197 -5.14641 GPRESSAVG: 27920 -95.6083 -51.2964 -30.1014 -49.6176 76.7388 -10.4411 -75.0371 -27.4411 -4.47755 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27920 CPU: 163.808, 0.00576486/step Wall: 163.808, 0.00576486/step, 0.000448378 hours remaining, 242.535156 MB of memory in use. ENERGY: 27920 1667.3500 10097.8283 13529.2708 110.0691 -244126.5859 12192.2246 82.2495 0.0000 17876.4306 -188571.1631 102.7361 -206447.5937 -188444.5919 102.4204 -46.9071 -16.4120 767473.0471 -7.4954 -7.7824 PRESSURE: 27960 72.7512 -12.1586 -67.0959 -69.3756 -101.831 169.781 -69.7944 102.292 126.688 GPRESSURE: 27960 101.442 54.63 -104.686 -113.207 -13.7864 173.528 -21.7232 84.1157 113.721 PRESSAVG: 27960 -32.5615 -22.2533 -105.93 -64.0365 44.0516 53.7468 -122.736 16.6267 20.6188 GPRESSAVG: 27960 -34.5869 -18.3855 -106.832 -64.4868 45.9442 52.9621 -125.4 17.8175 21.3406 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27960 CPU: 164.039, 0.00576573/step Wall: 164.039, 0.00576573/step, 0.000384382 hours remaining, 242.535156 MB of memory in use. ENERGY: 27960 1711.9524 10063.5261 13513.8160 110.8840 -244273.2993 12382.7558 82.9474 0.0000 17816.0070 -188591.4107 102.3888 -206407.4177 -188464.5112 102.5582 32.5361 67.1254 767396.9393 10.7030 10.8993 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 28000 WRITING COORDINATES TO RESTART FILE AT STEP 28000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 28000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 28000 -33.8226 -11.3426 -307.121 -102.079 218.691 -130.777 -318.947 -208.955 158.722 GPRESSURE: 28000 -11.6593 -35.5429 -318.833 -77.4756 242.396 -133.077 -282.95 -151.748 203.549 PRESSAVG: 28000 -81.2772 61.8292 -138.927 -13.1902 75.6537 107.533 -141.913 34.6204 -4.18461 GPRESSAVG: 28000 -85.4312 54.6971 -142.648 -10.0498 75.3542 108.5 -137.601 34.2975 -0.551757 TIMING: 28000 CPU: 164.398, 0.00897369/step Wall: 164.398, 0.00897369/step, 0.000498538 hours remaining, 242.535156 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: 28000 1691.8233 10165.9890 13495.3537 107.4068 -244069.1598 12118.6265 86.2857 0.0000 17816.8628 -188586.8119 102.3938 -206403.6748 -188460.6608 102.4291 114.5303 144.7620 767736.9989 -3.2694 -3.5429 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28000 PRESSURE: 28040 -58.104 99.9509 -18.2015 36.1813 182.477 120.244 -25.7696 73.9029 -143.395 GPRESSURE: 28040 -3.8548 146.814 -42.3456 39.956 222 94.1971 16.5871 31.9892 -138.572 PRESSAVG: 28040 -79.7281 59.2818 -126.735 -24.8969 105.706 66.0201 -137.224 -1.71952 4.25892 GPRESSAVG: 28040 -76.0981 65.661 -125.666 -23.6195 107.176 62.7925 -139.863 -1.72395 -0.873617 TIMING: 28040 CPU: 164.63, 0.00579726/step Wall: 164.63, 0.00579726/step, 0.000257656 hours remaining, 242.535156 MB of memory in use. ENERGY: 28040 1715.2058 10103.8850 13529.7697 105.0433 -244176.3272 12290.6944 87.4835 0.0000 17811.8883 -188532.3573 102.3652 -206344.2456 -188410.1853 102.5114 -6.3408 26.5244 766838.1965 10.0788 10.0682 PRESSURE: 28080 5.81418 -38.3356 -109.059 -27.7726 136.081 28.3559 -91.2847 22.7993 -98.8432 GPRESSURE: 28080 3.17303 -56.3894 -95.6609 -88.7444 177.497 67.8243 -26.856 60.809 -43.1957 PRESSAVG: 28080 -67.2938 -12.8436 -81.292 -31.6027 85.9133 102.843 -72.2213 77.0675 15.1053 GPRESSAVG: 28080 -69.2201 -15.4884 -83.4378 -34.452 86.4007 105.263 -76.4246 78.333 16.4625 TIMING: 28080 CPU: 164.863, 0.00582825/step Wall: 164.863, 0.00582824/step, 0.000194275 hours remaining, 242.535156 MB of memory in use. ENERGY: 28080 1674.0616 10144.5288 13540.1452 109.6456 -244072.5422 12258.5243 81.0042 0.0000 17767.5877 -188497.0447 102.1106 -206264.6325 -188372.0905 102.5535 14.3506 45.8248 766856.5096 11.2416 11.2144 PRESSURE: 28120 -231.198 -122.19 -71.659 -86.0156 -164.505 -48.2804 -62.2702 -26.8584 -117.17 GPRESSURE: 28120 -208.567 -113.842 -97.6314 -65.2626 -94.5817 -16.205 -145.266 -83.3516 -93.132 PRESSAVG: 28120 -84.7421 -90.426 -130.283 -65.0897 77.656 49.6191 -118.294 57.2798 -18.9958 GPRESSAVG: 28120 -83.0222 -94.1856 -128.986 -63.8221 76.9849 52.6355 -119.453 54.102 -19.6368 TIMING: 28120 CPU: 165.095, 0.00581044/step Wall: 165.095, 0.00581044/step, 0.000129121 hours remaining, 242.535156 MB of memory in use. ENERGY: 28120 1674.5512 10122.6209 13554.7892 108.5789 -244021.5507 12145.4034 80.9120 0.0000 17859.1009 -188475.5941 102.6365 -206334.6950 -188349.1373 102.6305 -170.9576 -132.0935 767590.7309 -8.6940 -8.5580 PRESSURE: 28160 16.55 -103.054 -160.547 -73.9604 -35.637 16.1614 -136.33 46.3894 -163.1 GPRESSURE: 28160 66.2431 -81.1552 -202.174 -59.4533 -5.35227 54.0959 -88.6374 58.5783 -146.304 PRESSAVG: 28160 -14.1989 -108.288 -137.578 -72.7826 43.2163 47.7629 -121.766 76.9152 10.1488 GPRESSAVG: 28160 -14.5146 -100.678 -136.075 -74.0097 40.7626 45.6432 -117.444 76.1674 13.8936 TIMING: 28160 CPU: 165.328, 0.0058069/step Wall: 165.328, 0.0058069/step, 6.45211e-05 hours remaining, 242.539062 MB of memory in use. ENERGY: 28160 1741.2440 10140.1609 13511.9760 112.3637 -244089.6877 12166.1948 81.4763 0.0000 17840.7698 -188495.5022 102.5311 -206336.2720 -188369.6095 102.8640 -60.7289 -28.4710 767159.1300 13.0554 13.3805 PRESSURE: 28200 -84.289 -98.2039 -82.4646 -98.148 22.2654 32.6171 -72.2023 55.7685 163.63 GPRESSURE: 28200 -45.003 -123.44 -93.8784 -85.5451 55.871 35.7022 -43.3874 63.5912 190.914 PRESSAVG: 28200 -33.1006 -23.3952 -58.3402 -7.90251 1.0445 6.3381 -37.8574 35.5065 8.56921 GPRESSAVG: 28200 -32.0064 -29.3111 -55.7247 -4.06373 1.32389 7.09536 -41.5693 38.787 6.67362 TIMING: 28200 CPU: 165.557, 0.00573065/step Wall: 165.557, 0.00573065/step, 0 hours remaining, 242.539062 MB of memory in use. ENERGY: 28200 1672.5178 10243.5634 13532.0909 112.9425 -244192.3127 12267.7520 86.0346 0.0000 17783.0095 -188494.4019 102.1992 -206277.4114 -188370.0224 102.7723 33.8688 67.2607 767055.4686 -7.8290 -8.0030 TCL: Setting parameter langevintemp to 106 TCL: Setting parameter langevinpistontemp to 106 TCL: Running for 600 steps PRESSURE: 28200 -85.635 -98.3325 -83.1661 -98.2768 22.1671 32.6051 -72.9036 55.7567 163.669 GPRESSURE: 28200 -44.968 -123.318 -93.9047 -85.4229 55.7619 35.6166 -43.4136 63.5059 190.992 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 28200 1672.5178 10243.5634 13532.0909 112.9425 -244192.3132 12267.7521 86.0346 0.0000 17782.5487 -188494.8632 102.1966 -206277.4119 -188371.4377 102.1966 33.4005 67.2620 767055.4686 33.4005 67.2620 PRESSURE: 28240 -259.327 -105.652 64.0658 -144.966 -240.637 99.9275 64.5284 75.8769 -265.121 GPRESSURE: 28240 -228.177 -85.9278 89.4654 -153.715 -159.427 129.241 6.59398 27.2075 -269.693 PRESSAVG: 28240 -50.8367 -46.0095 -48.9793 -63.0579 21.9291 28.1746 -46.1377 28.1725 5.89096 GPRESSAVG: 28240 -49.9517 -39.2949 -50.4966 -67.8903 26.2896 27.6757 -46.563 24.4849 0.422949 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 28240 CPU: 165.8, 0.00577466/step Wall: 165.8, 0.00577466/step, 0.00089828 hours remaining, 242.539062 MB of memory in use. ENERGY: 28240 1741.8601 10134.2846 13508.0532 114.5465 -243910.7920 12034.4843 81.9254 0.0000 17820.3100 -188475.3279 102.4136 -206295.6379 -188346.3119 102.5417 -255.0282 -219.0987 767171.4878 -7.6722 -7.7464 LDB: ============= START OF LOAD BALANCING ============== 178.354 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 178.354 LDB: =============== DONE WITH MIGRATION ================ 178.355 PRESSURE: 28280 -112.616 103.205 -179.254 57.4264 -98.5732 -48.7816 -164.603 -97.3395 135.893 GPRESSURE: 28280 -91.0045 78.1206 -167.439 64.3146 -40.684 -71.2058 -166.924 -41.3311 152.737 PRESSAVG: 28280 -49.6297 24.1011 -78.7506 -26.4146 71.7519 -20.6299 -68.073 -64.0901 38.8149 GPRESSAVG: 28280 -53.6209 13.0678 -78.5561 -18.0672 73.4582 -21.2185 -65.3088 -58.231 40.431 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 28280 CPU: 166.037, 0.00590938/step Wall: 166.037, 0.00590938/step, 0.000853577 hours remaining, 242.214844 MB of memory in use. ENERGY: 28280 1712.7949 10191.5135 13530.0580 103.6895 -244135.8676 12198.2788 87.0973 0.0000 17863.3832 -188449.0522 102.6611 -206312.4354 -188322.8351 102.7185 -25.0987 7.0163 766898.2334 20.3124 20.0894 PRESSURE: 28320 109.389 2.9529 -104.985 -41.6642 83.298 -31.025 -86.9306 -89.7003 -113.478 GPRESSURE: 28320 158.41 90.6458 -89.18 12.5705 66.6568 -18.0056 -81.4049 -109.166 -56.7357 PRESSAVG: 28320 30.5501 45.8467 -54.4066 -0.627101 -18.5091 32.6175 -35.4089 -16.4985 -49.3778 GPRESSAVG: 28320 34.9889 51.9933 -58.6686 -2.64586 -23.5695 29.0799 -36.6164 -17.0726 -48.6624 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 28320 CPU: 166.267, 0.00576958/step Wall: 166.267, 0.00576958/step, 0.000769278 hours remaining, 242.214844 MB of memory in use. ENERGY: 28320 1654.2348 10161.5597 13530.0371 104.6184 -244145.8657 12269.4080 93.3151 0.0000 17907.7925 -188424.9000 102.9163 -206332.6925 -188295.3902 102.8153 26.4028 56.1103 766738.7513 -12.4456 -12.4143 LDB: ============= START OF LOAD BALANCING ============== 178.935 LDB: Largest compute 2330 load 0.070679 is 19.7% of average load 0.359106 LDB: Average compute 0.009967 is 2.8% of average load 0.359106 LDB: TIME 178.937 LOAD: AVG 0.359106 MAX 0.40005 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 None MEM: 242.457 MB LDB: TIME 178.937 LOAD: AVG 0.359106 MAX 0.40005 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 242.461 MB LDB: TIME 178.937 LOAD: AVG 0.359106 MAX 0.40005 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 242.461 MB LDB: ============== END OF LOAD BALANCING =============== 178.939 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 178.942 PRESSURE: 28360 14.0685 22.2745 -118.944 5.25085 -239.293 -39.4331 -105.158 -115.25 14.1545 GPRESSURE: 28360 -16.9954 -17.6491 -87.2054 4.96144 -169.063 -28.3906 -138.457 -73.102 70.6137 PRESSAVG: 28360 74.8167 63.9913 -157.581 33.7939 -69.8426 49.9801 -141.782 -22.0373 8.16014 GPRESSAVG: 28360 71.0932 66.4881 -159.303 30.8747 -66.7358 56.8514 -137.449 -25.3549 7.92188 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 28360 CPU: 166.506, 0.00595815/step Wall: 166.506, 0.00595815/step, 0.000728219 hours remaining, 242.660156 MB of memory in use. ENERGY: 28360 1667.7702 10148.2665 13538.7037 111.2808 -244015.4223 12157.0261 87.6522 0.0000 17893.1029 -188411.6198 102.8319 -206304.7227 -188286.0485 102.9455 -70.3568 -38.4815 767568.7269 4.3781 4.0931 PRESSURE: 28400 7.00337 -87.1958 -148.594 -90.6724 122.12 157.62 -122.84 99.0985 208.491 GPRESSURE: 28400 32.0133 -121.321 -139.621 15.035 146.361 175.892 -127.064 97.0556 256.407 PRESSAVG: 28400 -29.3272 4.23562 -116.523 -6.84304 56.0637 84.8548 -102.301 23.1567 -25.0705 GPRESSAVG: 28400 -29.6285 1.60407 -109.293 -6.64592 53.9572 85.9872 -108.851 22.2607 -22.2471 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 28400 CPU: 166.736, 0.00574685/step Wall: 166.736, 0.00574685/step, 0.000638539 hours remaining, 242.730469 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: 28400 1622.2282 10114.2707 13525.6171 108.4194 -244074.9415 12279.9380 83.1484 0.0000 17934.3703 -188406.9492 103.0691 -206341.3195 -188275.7368 102.7749 112.5381 144.9272 767523.4944 0.5554 0.6939 PRESSURE: 28440 -60.0766 45.3797 -134.574 55.0061 -204.102 87.5586 -76.8426 -6.98563 -296.297 GPRESSURE: 28440 -74.0416 20.0634 -159.063 -34.5714 -150.11 51.7626 -77.7295 -64.2856 -238.873 PRESSAVG: 28440 -87.8691 -28.3651 -131.423 -24.5352 67.3058 129.257 -88.1759 49.3351 -21.5129 GPRESSAVG: 28440 -87.5931 -30.8522 -133.992 -25.5152 68.9533 124.353 -86.1155 48.9848 -23.3267 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 28440 CPU: 166.967, 0.00577616/step Wall: 166.967, 0.00577616/step, 0.000577616 hours remaining, 242.988281 MB of memory in use. ENERGY: 28440 1668.5196 10163.9914 13504.3168 105.9251 -243801.4015 12000.1120 88.7067 0.0000 17860.1210 -188409.7090 102.6424 -206269.8300 -188283.2532 102.9252 -186.8254 -154.3414 768345.8920 -14.0254 -13.9888 PRESSURE: 28480 -40.7468 -65.7504 -29.6668 -42.104 4.61261 44.0308 22.3643 -31.9713 20.4558 GPRESSURE: 28480 -8.5933 -10.6943 -60.3449 -54.0225 37.2716 21.4712 -86.7121 -71.1171 47.5493 PRESSAVG: 28480 4.81014 -35.9604 -89.9695 -18.6907 1.7452 72.2085 -33.0945 -21.4178 20.5147 GPRESSAVG: 28480 4.05832 -30.6389 -92.5038 -19.0771 0.155201 73.948 -35.5107 -22.8726 21.9988 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 28480 CPU: 167.2, 0.00583177/step Wall: 167.2, 0.00583177/step, 0.00051838 hours remaining, 243.031250 MB of memory in use. ENERGY: 28480 1673.3894 10181.3152 13547.3465 114.9351 -244093.1205 12170.5390 87.7596 0.0000 17977.4594 -188340.3762 103.3167 -206317.8356 -188213.7200 103.0788 -5.2261 25.4092 767842.9047 9.0233 8.7375 PRESSURE: 28520 22.1018 -136.27 -156.8 -83.6888 -52.118 32.3044 -118.216 4.82124 76.6712 GPRESSURE: 28520 68.5134 -136.17 -119.181 -95.6358 4.85106 22.9295 -110.315 66.1391 67.1062 PRESSAVG: 28520 -64.1737 -96.7483 -137.798 -61.98 45.8446 47.2723 -88.9872 5.5134 -1.93165 GPRESSAVG: 28520 -60.8307 -97.5589 -138.802 -64.3666 46.5436 47.3913 -82.2433 6.76248 -4.01546 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 28520 CPU: 167.43, 0.00575841/step Wall: 167.43, 0.0057584/step, 0.000447876 hours remaining, 243.054688 MB of memory in use. ENERGY: 28520 1649.6426 10186.4464 13518.4902 107.8465 -244007.4917 12235.4085 84.8535 0.0000 17919.8583 -188304.9457 102.9857 -206224.8040 -188176.3177 103.4858 15.5517 46.8236 767425.6159 -6.7536 -6.1009 PRESSURE: 28560 -94.0453 -38.8495 28.5838 12.912 -87.1752 63.9181 23.2347 81.7953 5.20377 GPRESSURE: 28560 -63.6032 1.26354 29.1498 -18.7313 -40.1809 21.1974 21.8383 174.903 22.7176 PRESSAVG: 28560 37.5275 -67.395 -57.5605 -13.7022 -37.3671 57.9641 -41.4404 45.1813 -15.0319 GPRESSAVG: 28560 34.2916 -70.7032 -51.8919 -5.38751 -38.7814 54.3512 -46.2285 49.8055 -11.1498 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 28560 CPU: 167.659, 0.00572152/step Wall: 167.659, 0.00572153/step, 0.000381435 hours remaining, 243.054688 MB of memory in use. ENERGY: 28560 1698.1624 10175.2282 13541.8026 107.3148 -243896.6283 12121.1819 84.3633 0.0000 17890.9487 -188277.6264 102.8195 -206168.5751 -188155.3600 103.2803 -58.6722 -27.0222 767116.2133 -4.9571 -5.2132 PRESSURE: 28600 55.6777 -185.088 -53.2975 -144.172 74.0636 -19.9654 -29.9719 -2.74996 282.366 GPRESSURE: 28600 93.2208 -174.61 -54.766 -157.616 136.731 -17.023 -80.2995 -48.9898 295.565 PRESSAVG: 28600 -22.6987 -102.129 -43.2354 -56.2077 2.64567 -65.9346 -34.9088 -41.2773 47.897 GPRESSAVG: 28600 -20.9309 -106.178 -46.6852 -59.4336 2.89051 -62.4868 -32.8224 -45.0024 46.5275 TIMING: 28600 CPU: 167.892, 0.00581479/step Wall: 167.892, 0.00581479/step, 0.000323044 hours remaining, 243.054688 MB of memory in use. ENERGY: 28600 1689.6123 10182.2063 13546.4535 108.3620 -244264.7807 12329.4043 89.7302 0.0000 18052.7415 -188266.2706 103.7494 -206319.0122 -188142.6635 103.4021 137.3691 175.1722 766251.3986 9.2814 9.4957 PRESSURE: 28640 -184.539 -157.766 -65.7044 -146.329 135.884 22.0351 -11.3948 4.72773 -7.0579 GPRESSURE: 28640 -120.88 -77.3197 -116.258 -133.687 133.053 26.6342 4.59011 -33.8541 13.7097 PRESSAVG: 28640 29.7537 -64.9347 -70.9462 -37.0942 -31.211 -13.3525 -32.1272 -10.2118 -29.0464 GPRESSAVG: 28640 29.9474 -56.0094 -70.9225 -38.6467 -26.8751 -12.1212 -32.776 -5.41989 -33.7044 TIMING: 28640 CPU: 168.121, 0.00573844/step Wall: 168.121, 0.00573844/step, 0.000255042 hours remaining, 243.054688 MB of memory in use. ENERGY: 28640 1662.5320 10183.9757 13562.7289 111.7450 -244162.7282 12271.8337 86.9936 0.0000 18022.1473 -188260.7720 103.5735 -206282.9193 -188129.1496 103.4820 -18.5709 8.6277 766569.2283 -10.1679 -10.2107 PRESSURE: 28680 -20.9173 -7.64016 -81.5473 -30.091 10.5083 8.1856 -38.5071 -48.1908 177.794 GPRESSURE: 28680 10.1465 -71.1546 -67.3771 -42.8854 45.9312 32.6186 -71.7173 49.9462 207.857 PRESSAVG: 28680 -70.8869 -59.8846 -46.4907 -65.4156 85.9051 32.5068 7.86736 -3.76366 -18.3468 GPRESSAVG: 28680 -70.812 -65.9978 -49.6031 -64.3573 83.3583 35.9382 11.0233 -11.337 -15.1843 TIMING: 28680 CPU: 168.351, 0.00575223/step Wall: 168.351, 0.00575222/step, 0.000191741 hours remaining, 243.054688 MB of memory in use. ENERGY: 28680 1699.1504 10147.2412 13535.0141 111.0721 -243997.5395 12158.5810 82.8924 0.0000 18037.5586 -188226.0298 103.6621 -206263.5883 -188098.3564 103.3587 55.7950 87.9782 767015.0216 -1.1095 -0.8794 PRESSURE: 28720 -80.2269 -32.4672 22.3966 -75.6326 -5.95267 35.877 0.366355 -12.2413 -115.156 GPRESSURE: 28720 -25.7552 -28.337 4.62276 -140.961 4.91933 -5.6064 -11.4752 58.2408 -72.8956 PRESSAVG: 28720 -12.5749 -29.3205 -7.19126 -62.0535 56.3525 -19.5962 2.38644 -82.3313 47.6443 GPRESSAVG: 28720 -15.282 -23.7957 -3.59052 -64.2771 58.4798 -24.8944 -2.27504 -76.2041 48.7324 TIMING: 28720 CPU: 168.585, 0.00583179/step Wall: 168.585, 0.00583179/step, 0.000129595 hours remaining, 243.054688 MB of memory in use. ENERGY: 28720 1667.7122 10188.6889 13578.1972 111.3238 -244085.6652 12201.7401 85.0243 0.0000 18051.1438 -188201.8350 103.7402 -206252.9788 -188073.7291 103.5859 -67.1117 -31.2438 766803.4709 30.4740 30.6434 PRESSURE: 28760 -63.1765 45.9282 -40.3868 -25.7461 -9.99127 -61.7339 -61.8827 -54.5213 88.1452 GPRESSURE: 28760 -44.5143 96.2249 -28.5306 -85.0787 65.1389 -70.4966 -95.4656 -95.2259 84.3676 PRESSAVG: 28760 -13.8693 -5.06433 -60.8718 -63.4019 30.1287 -13.4171 -81.4935 -32.3516 -22.9255 GPRESSAVG: 28760 -9.78798 -3.35377 -56.3779 -62.1866 26.246 -16.0124 -81.287 -38.1817 -24.2527 TIMING: 28760 CPU: 168.816, 0.005785/step Wall: 168.816, 0.005785/step, 6.42777e-05 hours remaining, 243.054688 MB of memory in use. ENERGY: 28760 1631.1966 10197.3409 13579.1906 117.1214 -244082.3143 12236.4329 87.9767 0.0000 17997.9956 -188235.0596 103.4347 -206233.0552 -188106.0888 103.3407 4.9925 34.9974 767034.3368 -2.2220 -2.5982 PRESSURE: 28800 -241.559 -37.9413 29.5759 -133.128 25.4928 -69.1598 27.8077 -34.6912 -126.358 GPRESSURE: 28800 -215.946 40.1828 18.2246 -158.963 51.1744 -112.833 -5.83567 -20.866 -80.3471 PRESSAVG: 28800 -56.7877 26.3731 -26.601 -60.0018 9.49661 -18.804 -43.6001 2.15656 -8.86419 GPRESSAVG: 28800 -60.687 23.8329 -32.5349 -60.7958 14.151 -18.5851 -40.0632 3.94458 -9.18857 TIMING: 28800 CPU: 169.045, 0.00573504/step Wall: 169.045, 0.00573504/step, 0 hours remaining, 243.054688 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: 28800 1678.7651 10149.9400 13547.7691 115.3782 -243762.0820 11946.9098 83.0561 0.0000 18050.7078 -188189.5560 103.7377 -206240.2637 -188064.0452 103.6944 -114.1414 -81.7062 767654.1098 -18.7184 -18.5749 TCL: Setting parameter langevintemp to 107 TCL: Setting parameter langevinpistontemp to 107 TCL: Running for 600 steps PRESSURE: 28800 -243.695 -36.9832 31.4772 -132.17 24.5931 -68.4993 29.7093 -34.0306 -125.657 GPRESSURE: 28800 -216.171 40.2351 18.3155 -158.911 51.2648 -112.826 -5.74457 -20.8589 -80.2591 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 28800 1678.7651 10149.9400 13547.7691 115.3782 -243762.0824 11946.9098 83.0561 0.0000 18050.2462 -188190.0179 103.7350 -206240.2641 -188064.6953 103.7350 -114.9199 -81.7219 767654.1098 -114.9199 -81.7219 PRESSURE: 28840 -31.7623 27.6886 -83.0289 -14.0497 -89.2647 66.8038 -72.5683 119.365 -175.981 GPRESSURE: 28840 12.2035 -2.7682 -108.396 -54.1637 -32.0699 71.9275 -125.358 211.477 -186.839 PRESSAVG: 28840 -27.1077 43.891 -41.2588 -31.5753 42.3468 55.0423 -34.4149 98.8716 16.4466 GPRESSAVG: 28840 -22.5081 43.1751 -37.3315 -29.1325 35.7249 54.841 -40.0755 102.283 18.7918 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 28840 CPU: 169.288, 0.0057613/step Wall: 169.288, 0.0057613/step, 0.000896202 hours remaining, 243.054688 MB of memory in use. ENERGY: 28840 1666.9293 10177.8467 13543.6503 107.2723 -243938.2531 12063.5833 81.0120 0.0000 18124.1905 -188173.7688 104.1600 -206297.9593 -188044.3023 103.6244 -99.0025 -68.9018 766855.5792 10.5619 10.6695 PRESSURE: 28880 -64.6634 97.288 6.56969 116.179 37.646 -83.5452 43.8235 -52.2277 200.346 GPRESSURE: 28880 -46.4567 119.913 -4.67317 94.1226 102.942 -113.773 37.8644 -55.5866 219.706 PRESSAVG: 28880 -63.7963 -21.4397 -86.0643 -28.2433 50.1851 22.3205 -64.0947 65.8437 -7.4078 GPRESSAVG: 28880 -66.9143 -24.8548 -88.4665 -27.1898 58.179 21.5729 -65.5166 67.193 -12.2584 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 28880 CPU: 169.52, 0.00578914/step Wall: 169.52, 0.00578914/step, 0.000836209 hours remaining, 243.054688 MB of memory in use. ENERGY: 28880 1683.7649 10207.0993 13535.6706 112.5547 -243948.7926 12100.7692 78.1097 0.0000 18099.4448 -188131.3794 104.0178 -206230.8242 -188003.9482 103.8029 57.7760 92.0638 767141.0731 -7.0063 -6.9979 PRESSURE: 28920 -68.6186 -10.7736 20.3743 20.9081 -129.646 65.5963 41.7734 73.9634 -255.091 GPRESSURE: 28920 -43.0521 8.01232 63.0293 -107.946 -74.6927 56.5182 42.9299 43.4081 -236.349 PRESSAVG: 28920 -20.9395 -32.1777 -76.6614 -4.21596 21.0432 -13.051 -40.6832 9.60993 -10.72 GPRESSAVG: 28920 -17.4225 -25.6441 -77.1802 -9.55922 15.1425 -17.4237 -31.1734 14.373 -8.46241 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 28920 CPU: 169.754, 0.00585873/step Wall: 169.754, 0.00585873/step, 0.000781163 hours remaining, 243.054688 MB of memory in use. ENERGY: 28920 1703.6199 10199.1009 13551.6545 115.2592 -243788.2334 11923.1575 85.3078 0.0000 18131.7752 -188078.3584 104.2036 -206210.1336 -187948.4555 103.9162 -151.1187 -118.0314 767308.1579 -3.5388 -3.5808 PRESSURE: 28960 64.5337 -65.4 -190.681 -15.3629 84.5421 -6.22308 -156.222 -44.4003 -273.022 GPRESSURE: 28960 50.9979 -91.9007 -162.582 14.8986 167.822 35.285 -194.939 -48.796 -253.035 PRESSAVG: 28960 -72.4124 -43.0763 -115.512 -3.31682 51.8562 38.8801 -89.3225 19.9037 2.49526 GPRESSAVG: 28960 -77.3861 -46.193 -117.168 1.89468 53.7964 48.5766 -92.3077 6.57205 4.30619 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 28960 CPU: 169.988, 0.00585396/step Wall: 169.988, 0.00585396/step, 0.000715484 hours remaining, 243.054688 MB of memory in use. ENERGY: 28960 1698.3954 10171.6313 13569.7335 116.9839 -243816.9967 12032.0182 85.7848 0.0000 18052.1225 -188090.3269 103.7458 -206142.4494 -187964.3141 103.9207 -41.3156 -11.4053 766415.8820 -6.0203 -6.4278 PRESSURE: 29000 -157.129 19.3132 -73.7019 64.7235 3.01621 69.616 -71.9036 26.6955 159.584 GPRESSURE: 29000 -91.5036 -1.7781 -52.0904 75.2673 55.5564 87.8897 -74.1733 63.377 141.797 PRESSAVG: 29000 -63.3537 -63.6797 -77.6501 -13.9646 78.9845 -27.4205 -61.0196 -70.7328 6.30804 GPRESSAVG: 29000 -60.4636 -62.3747 -78.9602 -16.0859 79.4646 -30.2263 -60.4061 -64.732 4.2458 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 29000 CPU: 170.223, 0.00586301/step Wall: 170.223, 0.00586301/step, 0.000651446 hours remaining, 243.054688 MB of memory in use. ENERGY: 29000 1690.1857 10156.5662 13573.8780 108.1500 -243823.5764 12018.4281 89.6500 0.0000 18127.3632 -188059.3554 104.1782 -206186.7185 -187929.9390 104.0795 1.8237 35.2832 766131.5656 7.3129 7.7489 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 29000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 29000 WRITING COORDINATES TO RESTART FILE AT STEP 29000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 29000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 29040 129.681 -22.7109 -129.756 -4.25526 52.9813 -24.0619 -114.609 -47.759 -57.5312 GPRESSURE: 29040 159.627 -3.47725 -124.883 -44.5445 43.2386 -35.5048 -68.1856 -96.9783 10.0133 PRESSAVG: 29040 -19.8725 -5.62467 -129.817 25.5711 44.2973 7.52032 -124.63 -22.8634 -6.97735 GPRESSAVG: 29040 -19.4747 -10.7059 -125.539 22.599 44.3051 7.17727 -124.995 -20.0938 -8.18525 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 29040 CPU: 170.502, 0.00698177/step Wall: 170.502, 0.00698176/step, 0.000698176 hours remaining, 243.054688 MB of memory in use. ENERGY: 29040 1672.5721 10230.9141 13599.5268 112.7155 -243987.3299 12099.5514 89.6383 0.0000 18143.8610 -188038.5506 104.2730 -206182.4116 -187910.4980 104.2687 41.7103 70.9595 765799.2564 5.8158 5.5484 PRESSURE: 29080 -68.2645 144.108 -83.2095 121.954 31.3959 -160.913 -40.69 -173.605 53.3901 GPRESSURE: 29080 -23.2494 111.642 -33.1705 132.318 71.2889 -187.922 2.32243 -197.92 77.5075 PRESSAVG: 29080 -50.2653 69.3477 -118.629 61.9154 89.7495 17.8148 -82.3679 -7.40385 -9.16967 GPRESSAVG: 29080 -52.8728 74.9043 -119.851 69.0946 89.7955 15.6204 -79.9034 -15.8256 -7.2338 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 29080 CPU: 170.735, 0.00582103/step Wall: 170.735, 0.00582103/step, 0.000517425 hours remaining, 243.054688 MB of memory in use. ENERGY: 29080 1693.5487 10209.7485 13553.8734 114.1214 -244039.0173 12199.0311 88.9633 0.0000 18171.0499 -188008.6808 104.4293 -206179.7308 -187877.7766 104.1648 5.5072 41.8490 765821.4420 10.1049 9.8963 PRESSURE: 29120 64.1082 1.86333 -71.729 -22.228 -31.366 46.0946 -57.8511 50.7016 3.3985 GPRESSURE: 29120 66.3876 55.4642 -133.367 -34.6855 23.8411 67.7014 -83.2152 75.5811 36.1238 PRESSAVG: 29120 34.4819 44.703 -63.5935 23.88 43.9758 24.1539 -32.373 24.701 13.5328 GPRESSAVG: 29120 34.5317 42.3105 -62.6258 21.9455 47.2799 29.0623 -35.2093 26.9167 11.3082 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 29120 CPU: 170.969, 0.00583965/step Wall: 170.969, 0.00583965/step, 0.000454195 hours remaining, 243.054688 MB of memory in use. ENERGY: 29120 1679.0357 10259.4458 13557.0244 109.5725 -243880.9624 12054.4141 83.3875 0.0000 18141.3623 -187996.7201 104.2587 -206138.0824 -187865.1708 104.1812 12.0469 42.1175 765602.9297 30.6635 31.0400 PRESSURE: 29160 122.745 102.032 -50.6113 72.9773 -147.711 1.69682 -84.1696 -21.9999 174.099 GPRESSURE: 29160 170.532 85.7518 3.12272 79.8709 -133.926 -24.6219 -48.5248 -16.8176 211.38 PRESSAVG: 29160 18.9521 73.3709 -106.966 46.6424 -88.901 63.4681 -117.844 49.8504 -21.0754 GPRESSAVG: 29160 20.5323 82.5334 -110.398 40.443 -91.3716 60.7786 -112.927 54.451 -20.5352 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 29160 CPU: 171.2, 0.00577788/step Wall: 171.2, 0.00577788/step, 0.000385192 hours remaining, 243.054688 MB of memory in use. ENERGY: 29160 1717.2408 10172.5030 13540.0531 115.5120 -243841.0403 11940.5076 80.7853 0.0000 18261.7188 -188012.7198 104.9503 -206274.4387 -187884.0800 104.3736 49.7112 82.6621 765851.0057 -30.3415 -30.4581 PRESSURE: 29200 49.5469 -43.1883 8.29209 -69.4951 264.266 62.9039 -39.9027 6.91898 -113.621 GPRESSURE: 29200 68.0951 -3.73192 29.4346 -77.1565 305.427 48.352 -58.253 -16.2957 -67.1768 PRESSAVG: 29200 60.9825 27.4527 19.2552 0.574587 -55.2818 12.3593 -24.2403 -23.3563 11.4802 GPRESSAVG: 29200 60.4951 15.4449 22.8012 3.89049 -57.5808 10.6964 -25.1431 -24.0655 14.8964 TIMING: 29200 CPU: 171.432, 0.0058115/step Wall: 171.432, 0.0058115/step, 0.000322861 hours remaining, 243.054688 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: 29200 1695.4066 10205.1271 13563.6684 113.4819 -244144.5842 12328.5828 81.1508 0.0000 18180.6736 -187976.4929 104.4846 -206157.1666 -187845.0023 104.4236 66.7306 102.1152 765774.5132 5.7270 5.9369 PRESSURE: 29240 -48.5307 47.8931 -25.9205 51.0001 37.189 -22.4912 -56.8325 -72.2153 -150.342 GPRESSURE: 29240 28.9738 26.1671 27.3943 9.22123 32.1251 -27.7483 -113.73 -101.399 -131.58 PRESSAVG: 29240 7.74636 30.6724 -1.86293 19.237 -48.5853 17.3296 -47.9709 -40.9942 -9.77096 GPRESSAVG: 29240 8.43898 30.1196 -4.09716 25.1642 -47.4456 20.1137 -48.5253 -42.487 -12.6827 TIMING: 29240 CPU: 171.665, 0.00581331/step Wall: 171.665, 0.00581331/step, 0.000258369 hours remaining, 243.054688 MB of memory in use. ENERGY: 29240 1678.4721 10194.1756 13559.8741 109.3946 -243703.6267 11870.3821 84.2613 0.0000 18188.2417 -188018.8253 104.5281 -206207.0670 -187884.9920 104.1703 -53.8946 -23.4937 766401.7600 -16.8700 -17.2298 PRESSURE: 29280 -26.0347 118.743 -217.798 133.965 -209.908 64.7523 -161.942 38.3011 5.67671 GPRESSURE: 29280 -61.2365 179.789 -205.312 126.111 -160.754 36.2504 -159.91 97.4385 101.326 PRESSAVG: 29280 -32.8828 19.1161 -59.1908 26.1553 9.15564 12.631 -43.4161 -22.6908 14.6194 GPRESSAVG: 29280 -34.5092 22.8406 -57.502 25.4524 11.3611 9.04425 -46.439 -16.7849 14.7746 TIMING: 29280 CPU: 171.896, 0.0057765/step Wall: 171.896, 0.0057765/step, 0.00019255 hours remaining, 243.054688 MB of memory in use. ENERGY: 29280 1681.4945 10288.7975 13541.7771 102.0950 -243914.3478 12050.0855 84.1862 0.0000 18226.7177 -187939.1943 104.7492 -206165.9120 -187806.3348 104.4450 -76.7553 -40.2217 766500.8854 -3.0359 -2.7911 PRESSURE: 29320 3.97908 45.3331 -183.237 45.0241 77.0895 98.7081 -88.3676 88.1611 -171.425 GPRESSURE: 29320 48.4827 33.0964 -214.642 26.6519 94.7551 77.3355 -45.5512 82.6224 -132.886 PRESSAVG: 29320 -82.5958 19.6046 -128.214 23.0835 53.0981 53.0972 -52.4166 35.2309 -21.4924 GPRESSAVG: 29320 -81.0377 21.0726 -128.605 13.0291 48.3328 55.5257 -53.126 34.1055 -18.2397 TIMING: 29320 CPU: 172.126, 0.00575191/step Wall: 172.126, 0.00575191/step, 0.00012782 hours remaining, 243.054688 MB of memory in use. ENERGY: 29320 1670.7740 10182.9841 13573.8349 105.8303 -243908.2838 12167.8814 79.8499 0.0000 18169.6678 -187957.4614 104.4213 -206127.1292 -187825.2399 104.5431 -30.1187 3.4506 766392.2163 -16.9967 -16.9815 PRESSURE: 29360 54.4672 -31.5627 -38.6333 -30.3747 -9.29145 83.1192 11.2462 110.452 -44.0029 GPRESSURE: 29360 71.1347 -8.21122 -48.81 -82.6714 7.03096 61.237 49.9802 52.6573 23.1769 PRESSAVG: 29360 18.1415 14.6863 -79.5904 18.3111 4.64756 25.1119 2.64257 30.0773 15.4924 GPRESSAVG: 29360 17.5032 11.725 -84.6675 27.7923 5.73497 25.2138 8.20917 25.9496 15.2482 TIMING: 29360 CPU: 172.358, 0.00579704/step Wall: 172.358, 0.00579704/step, 6.44116e-05 hours remaining, 243.054688 MB of memory in use. ENERGY: 29360 1679.7887 10248.8395 13530.9105 115.3632 -243777.6487 12085.9392 84.4984 0.0000 18125.5019 -187906.8072 104.1675 -206032.3092 -187780.4768 104.4913 0.3910 33.7809 766867.5412 12.7605 12.8288 PRESSURE: 29400 -254.272 -36.7356 -199.137 -43.7332 -163.806 15.9527 -215.326 62.6157 130.468 GPRESSURE: 29400 -217.608 -13.2594 -172.25 -11.0085 -100.181 23.3192 -198.556 72.428 125.803 PRESSAVG: 29400 -6.61817 -26.2554 -127.42 -33.577 -48.0215 17.4264 -111.933 63.0057 -9.74671 GPRESSAVG: 29400 -6.01786 -26.0281 -127.453 -39.2325 -47.1124 17.5276 -114.82 64.4893 -11.3695 TIMING: 29400 CPU: 172.588, 0.00574894/step Wall: 172.588, 0.00574894/step, 0 hours remaining, 243.054688 MB of memory in use. ENERGY: 29400 1669.3239 10199.0488 13569.2420 104.0676 -243620.6249 11878.0768 90.6918 0.0000 18179.2612 -187930.9128 104.4765 -206110.1740 -187799.7482 104.4652 -95.8701 -63.9954 766640.1922 -21.4621 -21.4999 TCL: Setting parameter langevintemp to 108 TCL: Setting parameter langevinpistontemp to 108 TCL: Running for 600 steps PRESSURE: 29400 -253.315 -36.7092 -198.453 -43.7068 -163.255 17.1671 -214.643 63.8302 129.927 GPRESSURE: 29400 -217.59 -13.2215 -172.255 -10.9706 -100.138 23.5237 -198.56 72.6325 126.009 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 29400 1669.3239 10199.0488 13569.2420 104.0676 -243620.6252 11878.0767 90.6918 0.0000 18178.7908 -187931.3836 104.4738 -206110.1744 -187802.3501 104.4738 -95.5477 -63.9064 766640.1922 -95.5477 -63.9064 PRESSURE: 29440 -52.9393 47.9748 -71.9202 52.6236 -43.8076 10.3943 -141.572 20.2407 -255.887 GPRESSURE: 29440 -58.2551 76.0053 -48.2609 -79.1004 -24.7817 -41.9132 -123.779 66.8179 -175.146 PRESSAVG: 29440 -19.9212 8.19419 5.42689 7.33133 35.3624 43.7614 -40.6905 81.7174 7.23537 GPRESSAVG: 29440 -21.6838 9.82645 8.05701 12.2219 36.721 42.8008 -39.8369 77.9073 7.91756 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 29440 CPU: 172.834, 0.00583228/step Wall: 172.834, 0.00583228/step, 0.000907243 hours remaining, 243.054688 MB of memory in use. ENERGY: 29440 1713.0124 10239.7452 13550.8327 113.3881 -243760.7314 11929.6601 86.4097 0.0000 18216.3263 -187911.3570 104.6895 -206127.6833 -187783.4315 104.5661 -117.5448 -86.0611 765896.9134 7.5589 7.6516 PRESSURE: 29480 18.2166 64.4462 44.3528 57.6913 67.1337 33.4107 -48.5637 9.9959 165.221 GPRESSURE: 29480 63.9048 99.8251 16.878 87.8782 137.321 62.8646 -89.7234 -15.6409 146.114 PRESSAVG: 29480 -60.6526 -31.0365 11.5185 -29.748 75.3639 -5.02403 -75.7309 -17.6584 2.88827 GPRESSAVG: 29480 -60.8645 -30.338 14.1536 -33.9191 75.3943 -2.32321 -79.4004 -11.4058 3.33013 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 29480 CPU: 173.065, 0.00577575/step Wall: 173.065, 0.00577575/step, 0.000834275 hours remaining, 243.054688 MB of memory in use. ENERGY: 29480 1701.4965 10253.1942 13582.0062 118.1714 -243927.0114 12095.3414 81.0333 0.0000 18215.9462 -187879.8221 104.6873 -206095.7683 -187754.5104 104.8811 83.5238 115.7799 765239.7821 5.8666 5.9533 PRESSURE: 29520 -445.529 -145.31 -93.5544 -159.551 -119.79 54.5599 -138.881 -0.456029 -158.983 GPRESSURE: 29520 -417.904 -237.195 -76.1696 -169.395 -94.3967 -11.6517 -77.8683 29.6507 -120.866 PRESSAVG: 29520 -49.0807 34.0529 -0.657658 19.0162 -0.596496 81.6372 -70.3423 50.2986 -12.655 GPRESSAVG: 29520 -46.515 30.4536 1.34974 20.0099 0.789624 75.8311 -70.5859 47.2111 -17.0654 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 29520 CPU: 173.298, 0.00581292/step Wall: 173.298, 0.00581292/step, 0.000775056 hours remaining, 243.054688 MB of memory in use. ENERGY: 29520 1704.2818 10196.7454 13535.1549 123.8337 -243473.8544 11728.4824 88.4526 0.0000 18202.4941 -187894.4095 104.6100 -206096.9036 -187762.1982 104.6644 -241.4338 -211.0553 766906.9966 -20.7774 -20.9302 PRESSURE: 29560 -25.3954 -36.7427 107.751 -50.6388 -137.02 137.592 74.5011 65.8072 -13.1523 GPRESSURE: 29560 39.7343 19.6908 95.1785 -104.492 -105.695 168.47 44.6987 22.9181 -2.37442 PRESSAVG: 29560 -0.379649 -30.905 38.5446 -43.8927 23.9753 41.4333 1.78888 -28.984 -5.43643 GPRESSAVG: 29560 -2.1131 -30.7015 34.9856 -46.4634 22.6902 47.7577 4.66466 -36.9563 -2.55926 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 29560 CPU: 173.529, 0.005787/step Wall: 173.529, 0.005787/step, 0.0007073 hours remaining, 243.054688 MB of memory in use. ENERGY: 29560 1701.8560 10194.3767 13568.5023 114.9863 -243801.3245 12054.8564 90.9283 0.0000 18236.1653 -187839.6532 104.8035 -206075.8185 -187709.6568 104.7287 -58.5225 -22.7783 766371.1390 6.0531 6.0060 PRESSURE: 29600 -75.3835 80.7203 -61.3864 59.3479 -116.932 83.5375 -85.368 66.5365 -257.922 GPRESSURE: 29600 -75.0703 124.904 -46.5882 2.21571 -43.5009 78.403 -32.3966 41.1155 -236.388 PRESSAVG: 29600 -65.8042 17.6887 -57.1328 -0.0712124 52.275 95.9911 -81.1203 44.2894 7.33555 GPRESSAVG: 29600 -65.4312 16.557 -53.2671 -1.78785 50.8391 91.7918 -81.1872 51.354 7.67551 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 29600 CPU: 173.76, 0.00577418/step Wall: 173.76, 0.00577419/step, 0.000641576 hours remaining, 243.054688 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: 29600 1705.7481 10242.7620 13555.7386 111.0419 -243726.4004 11930.8527 90.6870 0.0000 18251.0445 -187838.5257 104.8890 -206089.5702 -187707.4344 104.8415 -150.0792 -118.3197 766474.3185 -2.0646 -2.3055 PRESSURE: 29640 -65.9937 -60.3482 -135.509 -64.736 74.7191 33.5373 -140.825 46.2575 55.3667 GPRESSURE: 29640 -50.5543 -43.9314 -185.768 -57.8234 122.559 93.5022 -119.068 20.818 90.9382 PRESSAVG: 29640 -24.2747 -6.62994 -49.6007 -22.169 -27.9436 -12.4402 -67.5659 -8.72315 3.64923 GPRESSAVG: 29640 -21.4612 -0.149171 -55.8495 -17.7136 -31.1008 -8.17068 -65.9833 -8.76996 4.19564 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 29640 CPU: 173.991, 0.00577327/step Wall: 173.991, 0.00577327/step, 0.000577327 hours remaining, 243.054688 MB of memory in use. ENERGY: 29640 1706.5392 10302.8429 13545.2706 107.8768 -243939.9287 12099.2142 84.9221 0.0000 18277.4934 -187815.7695 105.0410 -206093.2629 -187685.5380 105.0505 21.3640 54.3142 766270.4329 -16.1897 -16.1221 PRESSURE: 29680 55.3166 26.2275 -1.91512 35.0478 32.2254 -64.8766 42.8052 -37.296 289.741 GPRESSURE: 29680 -6.43674 -28.1135 -9.6713 88.0808 125.76 -129.828 36.6276 -50.8554 355.34 PRESSAVG: 29680 -66.589 -10.3552 -44.2902 -7.04587 60.9727 -38.0629 -21.5261 -15.6164 -2.2895 GPRESSAVG: 29680 -71.3238 -20.7347 -40.6621 -2.55084 65.9743 -40.1574 -24.4114 -15.502 -2.49499 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 29680 CPU: 174.222, 0.00578736/step Wall: 174.222, 0.00578736/step, 0.000514432 hours remaining, 243.054688 MB of memory in use. ENERGY: 29680 1705.5134 10256.2768 13530.2023 110.4376 -243862.9879 12089.8370 82.5889 0.0000 18262.5457 -187825.5864 104.9551 -206088.1321 -187697.1490 105.0272 125.7608 158.2210 766025.1091 -2.6353 -2.6148 PRESSURE: 29720 56.5579 50.4647 -45.2161 89.6788 175.436 -35.3365 1.14018 -28.3392 -81.6418 GPRESSURE: 29720 167.292 77.6345 -86.99 79.3748 157.409 -27.156 28.2757 99.4187 -69.5147 PRESSAVG: 29720 -24.9217 -9.40682 -75.824 20.4031 46.2646 -23.0748 -29.1403 -3.31529 -5.62168 GPRESSAVG: 29720 -23.3088 -0.140177 -77.7498 17.9453 40.3744 -32.2093 -27.1222 6.51313 -0.762165 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 29720 CPU: 174.451, 0.00572262/step Wall: 174.451, 0.00572262/step, 0.000445093 hours remaining, 243.054688 MB of memory in use. ENERGY: 29720 1683.6713 10232.5749 13563.9567 114.6370 -243921.8120 12176.3945 82.7308 0.0000 18253.7026 -187814.1441 104.9043 -206067.8468 -187684.0000 104.8526 50.1172 85.0623 766468.4060 5.2404 5.4345 PRESSURE: 29760 81.8538 128.563 -126.126 116.171 -35.5625 156.953 -53.1853 148.19 -145.094 GPRESSURE: 29760 72.767 90.0132 -121.695 135.803 77.996 150.704 12.1473 87.7632 -145.106 PRESSAVG: 29760 -17.3774 10.9103 -119.602 26.4407 76.7752 57.6221 -61.5676 60.5818 32.1932 GPRESSAVG: 29760 -13.8454 10.0593 -120.055 24.2201 81.0651 64.3775 -57.1783 51.578 24.2652 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 29760 CPU: 174.684, 0.00580862/step Wall: 174.684, 0.00580862/step, 0.000387241 hours remaining, 243.054688 MB of memory in use. ENERGY: 29760 1724.7702 10280.4764 13519.6604 106.8573 -243867.6263 12085.3003 82.0802 0.0000 18301.7252 -187766.7565 105.1803 -206068.4817 -187639.3225 105.0441 -32.9341 1.8858 765986.0191 30.5303 30.4950 PRESSURE: 29800 -269.854 28.8056 -193.338 -17.3552 -60.9443 147.317 -150.04 93.2177 -107.764 GPRESSURE: 29800 -196.207 78.9626 -159.99 -18.7838 -107.257 159.856 -220.52 116.139 -35.1796 PRESSAVG: 29800 -33.1339 31.2027 -113.818 2.11005 32.2859 52.7288 -47.0293 17.6539 -3.65696 GPRESSAVG: 29800 -31.6931 34.748 -117.862 -0.0251127 25.4031 55.5529 -49.8908 16.4088 0.981401 TIMING: 29800 CPU: 174.916, 0.00581581/step Wall: 174.916, 0.00581581/step, 0.000323101 hours remaining, 243.054688 MB of memory in use. ENERGY: 29800 1708.1229 10252.4258 13528.7390 108.9701 -243538.1288 11828.3404 85.5464 0.0000 18252.8590 -187773.1252 104.8994 -206025.9842 -187642.4722 105.2425 -146.1876 -112.8810 766429.2604 -1.5017 -1.7695 PRESSURE: 29840 -24.7487 117.234 -35.1335 64.0269 70.0728 86.7198 -21.693 32.5757 -54.3168 GPRESSURE: 29840 -67.6955 151.463 -66.0486 13.6697 176.38 64.8262 -45.0263 56.4563 -13.9294 PRESSAVG: 29840 -60.0718 39.6427 -44.1944 -16.3086 33.4634 96.3563 -25.0469 41.059 -2.91145 GPRESSAVG: 29840 -65.7915 37.0154 -36.5891 -17.0718 39.3871 99.7545 -31.9839 40.4823 -3.02249 TIMING: 29840 CPU: 175.148, 0.00580011/step Wall: 175.148, 0.00580011/step, 0.000257783 hours remaining, 243.054688 MB of memory in use. ENERGY: 29840 1707.8255 10295.2482 13552.6861 116.9399 -243878.4350 12117.3894 89.4264 0.0000 18269.8063 -187729.1132 104.9968 -205998.9195 -187597.0120 105.0149 -2.9976 31.5851 765247.2705 -9.8400 -9.8090 PRESSURE: 29880 -131.487 178.158 0.67235 127.95 257.556 21.8991 3.22044 -78.3616 44.0572 GPRESSURE: 29880 -47.6283 279.348 -33.735 106.941 283.026 49.0147 54.4405 13.3825 33.7497 PRESSAVG: 29880 -74.1637 87.941 -40.1259 38.108 67.1992 65.0884 -22.0112 -10.315 -16.4468 GPRESSAVG: 29880 -72.1982 87.8307 -41.8709 38.0804 66.1122 59.3776 -18.076 -10.5246 -17.5529 TIMING: 29880 CPU: 175.381, 0.00580894/step Wall: 175.381, 0.00580894/step, 0.000193631 hours remaining, 243.054688 MB of memory in use. ENERGY: 29880 1707.4899 10205.4513 13555.1089 118.8956 -243759.5040 12037.7969 91.0566 0.0000 18301.8409 -187741.8638 105.1809 -206043.7047 -187611.5372 105.2498 56.7087 89.7159 765495.4847 -7.8038 -7.8797 PRESSURE: 29920 -277.969 -29.806 -40.7365 -59.5123 12.7647 235.918 -113.515 126.218 -21.5125 GPRESSURE: 29920 -233.966 34.2094 -18.5231 -122.57 65.8791 277.745 -139.563 120.237 1.29929 PRESSAVG: 29920 -71.2246 72.7134 -16.8116 30.4133 25.1986 133.227 -53.4117 21.6101 -3.04755 GPRESSAVG: 29920 -69.7714 71.6875 -17.4855 31.6808 25.1497 140.139 -53.3235 23.7199 -3.70002 TIMING: 29920 CPU: 175.612, 0.00579245/step Wall: 175.612, 0.00579245/step, 0.000128721 hours remaining, 243.054688 MB of memory in use. ENERGY: 29920 1688.0095 10250.4199 13580.6581 107.3109 -243752.6245 11958.8068 90.3192 0.0000 18320.4855 -187756.6146 105.2881 -206077.1001 -187628.8500 105.1361 -95.5724 -55.5957 765171.9147 -16.3579 -16.1072 PRESSURE: 29960 -23.4541 -21.3211 136.768 -33.2655 -90.0315 -39.1983 37.3008 -82.534 143.785 GPRESSURE: 29960 37.2792 37.1584 112.582 -36.5512 -59.7334 -97.0857 36.3567 -27.5643 140.465 PRESSAVG: 29960 -5.37925 58.9913 79.942 37.2483 29.5594 54.5847 -9.18385 -21.6603 7.48663 GPRESSAVG: 29960 -4.13573 61.5411 78.3224 37.5269 28.9865 47.9692 -5.48979 -22.1991 6.88007 TIMING: 29960 CPU: 175.845, 0.0058087/step Wall: 175.845, 0.00580871/step, 6.45412e-05 hours remaining, 243.054688 MB of memory in use. ENERGY: 29960 1704.6926 10222.3150 13553.3291 121.5060 -243863.3620 12085.6965 85.4290 0.0000 18352.0247 -187738.3690 105.4693 -206090.3938 -187606.8174 105.1312 10.0999 39.3370 765312.1144 10.5556 10.5769 PRESSURE: 30000 -145.495 17.7078 38.381 30.3794 63.0038 92.3583 -43.3568 108.892 10.9642 GPRESSURE: 30000 -138.325 0.522694 -10.7192 10.4829 161.694 68.9772 -20.2008 95.7596 4.9635 PRESSAVG: 30000 17.2139 -16.7361 13.4155 -16.1246 9.39888 95.2153 -84.948 82.4684 -7.38604 GPRESSAVG: 30000 15.8419 -21.4711 17.7458 -18.9469 9.08647 96.1177 -90.9142 84.6447 -6.56224 TIMING: 30000 CPU: 176.077, 0.00581871/step Wall: 176.077, 0.00581871/step, 0 hours remaining, 243.054688 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: 30000 1705.6779 10209.2881 13577.1882 108.1913 -243760.3303 12054.2022 83.1692 0.0000 18331.7255 -187690.8879 105.3527 -206022.6133 -187560.5354 105.3055 -23.8424 9.4443 765502.9697 6.4089 6.1220 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 30000 WRITING COORDINATES TO RESTART FILE AT STEP 30000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 30000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 109 TCL: Setting parameter langevinpistontemp to 109 TCL: Running for 600 steps PRESSURE: 30000 -146.48 16.8017 37.6679 29.4732 63.0983 93.7675 -44.0701 110.301 10.9756 GPRESSURE: 30000 -138.117 0.643253 -10.6621 10.6034 161.965 68.9982 -20.1438 95.7805 4.79281 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 30000 1705.6779 10209.2881 13577.1882 108.1913 -243760.3313 12054.2021 83.1692 0.0000 18331.2523 -187691.3621 105.3500 -206022.6145 -187563.1172 105.3500 -24.1353 9.5469 765502.9697 -24.1353 9.5469 PRESSURE: 30040 -99.3529 34.6274 -18.7314 49.7155 -83.732 4.5972 -33.0075 92.3342 -23.266 GPRESSURE: 30040 -69.0509 50.7822 -14.6105 71.5536 -56.0781 -21.3909 -45.1393 76.3146 21.5748 PRESSAVG: 30040 -54.5878 -0.0443301 -37.8701 17.0672 70.0584 14.2061 -84.7915 74.6398 3.42866 GPRESSAVG: 30040 -53.6334 -0.819134 -41.9601 21.7019 69.5808 13.3651 -77.2247 68.0077 2.72657 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30040 CPU: 176.361, 0.00581088/step Wall: 176.361, 0.00581089/step, 0.000903916 hours remaining, 243.054688 MB of memory in use. ENERGY: 30040 1716.0097 10285.4719 13533.8104 119.1144 -243713.0781 11994.7134 85.8485 0.0000 18336.6183 -187641.4917 105.3808 -205978.1100 -187513.2732 105.3779 -68.7836 -34.5181 765935.0248 6.2998 6.2247 PRESSURE: 30080 153.39 -126.065 -175.775 -117.846 66.5416 -80.2758 -139.981 50.452 -263.74 GPRESSURE: 30080 149.065 -107.333 -162.042 -64.273 118.494 -76.1133 -136.296 165.308 -217.196 PRESSAVG: 30080 33.4957 16.3849 -96.4415 25.3706 37.2829 60.6372 -80.1359 168.911 -0.341543 GPRESSAVG: 30080 30.0451 12.6584 -97.3539 28.6822 37.4234 64.7462 -85.7566 175.948 2.0408 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30080 CPU: 176.593, 0.00580482/step Wall: 176.593, 0.00580482/step, 0.000838474 hours remaining, 243.054688 MB of memory in use. ENERGY: 30080 1723.0922 10266.3605 13549.7480 109.1934 -243841.3620 12111.9474 86.9944 0.0000 18400.6065 -187593.4196 105.7485 -205994.0261 -187464.8962 105.5812 -14.6026 16.7876 765653.5324 23.4790 23.1698 PRESSURE: 30120 -79.3711 47.9839 -121.578 44.2569 102.14 -65.0144 -59.5339 18.9787 283.057 GPRESSURE: 30120 -37.4581 45.6646 -100.729 -33.0192 145.707 -105.348 -93.9252 98.1684 298.538 PRESSAVG: 30120 27.9387 -10.9856 -164.633 -4.67583 42.9984 -81.6982 -114.184 23.8256 14.8531 GPRESSAVG: 30120 29.533 -5.75856 -163.771 -7.70609 43.4213 -88.9235 -111.922 22.5768 13.2561 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30120 CPU: 176.823, 0.0057443/step Wall: 176.823, 0.0057443/step, 0.000765907 hours remaining, 243.054688 MB of memory in use. ENERGY: 30120 1685.8025 10249.9599 13523.0246 113.6775 -243637.2543 12028.2258 85.3569 0.0000 18380.2986 -187570.9085 105.6318 -205951.2071 -187442.8877 105.8553 101.9419 135.5957 765805.4694 28.5967 28.7368 PRESSURE: 30160 -159.883 -29.3434 -96.1703 -54.9206 -36.7868 82.2023 -76.5329 104.212 -43.4933 GPRESSURE: 30160 -163.11 -53.911 -165.815 -20.6747 35.7998 82.5822 -35.9535 92.4302 -18.5561 PRESSAVG: 30160 -49.1613 -29.0982 -73.5526 -42.1172 -6.83526 53.0212 -32.8267 115.99 6.44408 GPRESSAVG: 30160 -50.7149 -28.9339 -69.2106 -45.1174 -7.7536 61.4269 -34.0097 109.25 8.95818 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30160 CPU: 177.055, 0.00580044/step Wall: 177.055, 0.00580044/step, 0.000708942 hours remaining, 243.054688 MB of memory in use. ENERGY: 30160 1717.5436 10309.2274 13550.9580 108.7305 -243778.0821 11986.7942 82.5376 0.0000 18480.6216 -187541.6691 106.2084 -206022.2907 -187410.9104 105.8226 -80.0544 -48.6222 765733.2296 -16.5175 -16.5035 PRESSURE: 30200 -104.15 -0.7862 -71.3654 -24.9492 -39.9876 119.724 -49.6577 44.0779 -152.317 GPRESSURE: 30200 -74.9673 11.1607 -50.9203 -9.21222 6.2547 96.5788 -71.3434 34.4507 -128.776 PRESSAVG: 30200 -57.8966 17.2253 -55.2452 -10.5403 44.3656 94.999 -33.7068 57.176 7.62092 GPRESSAVG: 30200 -56.3544 15.5917 -55.0551 -5.05811 42.0758 95.838 -39.5893 61.1374 8.66971 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30200 CPU: 177.288, 0.0058308/step Wall: 177.288, 0.00583079/step, 0.000647866 hours remaining, 243.058594 MB of memory in use. ENERGY: 30200 1708.1975 10267.2499 13539.0371 98.3976 -243600.9875 11931.2526 84.7103 0.0000 18470.4323 -187501.7102 106.1498 -205972.1425 -187365.4633 106.0164 -98.8180 -65.8297 766194.9828 -1.9700 -1.8696 PRESSURE: 30240 151.574 22.567 -19.1384 12.6461 122.106 19.606 -11.5267 -105.742 204.144 GPRESSURE: 30240 231.022 22.5916 19.6149 10.3671 134.342 14.4681 -16.197 -93.7792 201.656 PRESSAVG: 30240 -49.8406 -5.56321 -4.77639 -20.6209 63.5544 79.4536 7.42174 -28.8679 8.16052 GPRESSAVG: 30240 -47.583 -7.03733 -9.02187 -23.8954 65.9723 76.5173 15.558 -31.2079 3.01444 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30240 CPU: 177.52, 0.00580635/step Wall: 177.52, 0.00580635/step, 0.000580635 hours remaining, 243.015625 MB of memory in use. ENERGY: 30240 1706.5642 10286.6870 13537.1390 102.2997 -243841.6988 12144.9392 81.0977 0.0000 18510.2913 -187472.6807 106.3789 -205982.9720 -187340.4959 106.0660 159.2746 189.0067 766057.0760 7.2914 7.1346 PRESSURE: 30280 -103.973 -60.8981 -49.8606 -56.7163 -122.892 29.9627 -14.8928 -120.908 -329.03 GPRESSURE: 30280 -120.282 -26.1866 -38.3188 -14.598 -55.7406 46.8071 4.86469 -110.689 -277.669 PRESSAVG: 30280 -13.5555 14.1164 -89.6822 7.33108 -24.5206 128.767 -66.6021 -4.2922 10.5847 GPRESSAVG: 30280 -13.6991 17.4598 -88.7156 4.40683 -24.8518 125.4 -64.4499 2.30539 11.8345 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30280 CPU: 177.753, 0.00581517/step Wall: 177.753, 0.00581518/step, 0.000516905 hours remaining, 243.015625 MB of memory in use. ENERGY: 30280 1697.9369 10325.0797 13532.0254 115.3492 -243715.9436 12065.4986 85.4739 0.0000 18443.4123 -187451.1676 105.9945 -205894.5799 -187321.7460 105.8394 -185.2980 -151.2306 766643.6630 -9.1638 -8.9055 PRESSURE: 30320 -327.128 -112.948 -67.2991 -68.4431 64.3957 136.176 -44.9681 6.08591 155.311 GPRESSURE: 30320 -216.626 -120.455 -65.5124 -88.278 78.4575 119.629 -96.2043 30.2366 137.365 PRESSAVG: 30320 -19.9297 -55.2177 -30.3103 -30.0173 22.3904 101.787 -2.07393 -42.6659 -4.29547 GPRESSAVG: 30320 -21.8485 -58.033 -32.4457 -23.3913 24.9975 108.622 -7.44268 -48.9829 -4.9111 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30320 CPU: 177.982, 0.00572559/step Wall: 177.982, 0.00572559/step, 0.000445323 hours remaining, 243.058594 MB of memory in use. ENERGY: 30320 1715.4554 10305.2750 13547.6765 116.2126 -243691.2916 11976.7867 87.9894 0.0000 18511.7263 -187430.1695 106.3871 -205941.8959 -187298.3722 105.9388 -35.8072 -0.2679 766501.0876 -0.6116 -0.5874 PRESSURE: 30360 207.68 -26.9715 -36.8302 39.1041 -6.98637 126.102 -42.9961 52.3134 267.325 GPRESSURE: 30360 215.379 -57.3806 -35.1673 46.2083 61.9389 175.629 -115.1 38.3601 289.921 PRESSAVG: 30360 -69.2859 19.9987 -45.1342 78.2218 31.3699 121.472 -40.8942 16.7932 11.971 GPRESSAVG: 30360 -68.2353 23.5156 -46.7956 73.6262 26.7883 111.724 -39.4778 19.6006 15.094 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30360 CPU: 178.211, 0.00573746/step Wall: 178.211, 0.00573746/step, 0.000382497 hours remaining, 243.058594 MB of memory in use. ENERGY: 30360 1671.4237 10275.7196 13572.7000 116.4037 -243804.0551 12199.0345 79.0373 0.0000 18470.1955 -187419.5409 106.1485 -205889.7364 -187288.7028 106.1695 156.0061 189.0797 765809.0337 -8.6483 -8.7843 PRESSURE: 30400 -256.194 -61.8418 41.4877 -16.0916 -103.384 65.3372 48.7641 51.1412 -213.844 GPRESSURE: 30400 -145.326 -71.6268 80.4118 30.3181 -129.025 28.801 94.5806 10.3762 -204.532 PRESSAVG: 30400 -9.61386 -45.031 -82.3239 14.5906 58.4581 91.11 -82.1151 50.3287 -8.38974 GPRESSAVG: 30400 -9.36442 -40.6756 -78.9589 15.2321 63.6445 96.5252 -84.3648 52.4683 -13.8887 TIMING: 30400 CPU: 178.443, 0.00578539/step Wall: 178.443, 0.00578539/step, 0.000321411 hours remaining, 243.058594 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: 30400 1708.9231 10320.5546 13601.6310 104.7260 -243621.8482 11847.6622 85.8146 0.0000 18576.1944 -187376.3425 106.7576 -205952.5368 -187243.3200 106.5508 -191.1407 -159.6275 766145.8439 13.4848 13.4638 PRESSURE: 30440 99.6342 -21.4522 -39.6744 -30.7173 77.5809 -114.036 -42.0587 -80.3959 324.564 GPRESSURE: 30440 111.867 10.159 -96.262 8.41009 128.881 -89.6431 -10.2749 17.1996 374.463 PRESSAVG: 30440 -45.6821 40.9126 -23.5784 57.997 47.9935 26.0415 -16.0187 39.0656 19.8412 GPRESSAVG: 30440 -47.111 32.7445 -22.4927 61.6908 45.6821 24.8962 -17.6629 36.8792 24.6229 TIMING: 30440 CPU: 178.675, 0.00582004/step Wall: 178.675, 0.00582004/step, 0.000258669 hours remaining, 243.058594 MB of memory in use. ENERGY: 30440 1692.3648 10228.2914 13555.5038 120.3997 -243685.0701 12094.6226 89.2049 0.0000 18488.9480 -187415.7348 106.2562 -205904.6828 -187281.0932 106.2345 167.2598 205.0702 765693.0274 7.3842 7.7313 PRESSURE: 30480 -78.062 -49.0971 -58.7325 -106.059 -57.9752 121.834 -86.9105 156.126 -278.023 GPRESSURE: 30480 -33.3233 -67.102 -33.2896 -95.0462 -36.3309 103.725 -121.468 123.702 -237.027 PRESSAVG: 30480 -27.5395 70.577 -72.8933 28.7328 52.3151 9.96227 -85.3776 49.0654 0.0831093 GPRESSAVG: 30480 -30.0396 74.3914 -76.156 24.3075 55.4885 13.1604 -77.5203 50.1612 -0.502272 TIMING: 30480 CPU: 178.906, 0.00576136/step Wall: 178.906, 0.00576137/step, 0.000192046 hours remaining, 243.296875 MB of memory in use. ENERGY: 30480 1727.4141 10315.4080 13538.0312 119.0661 -243664.4797 11922.4965 89.2889 0.0000 18560.8530 -187391.9220 106.6695 -205952.7750 -187263.9679 106.0315 -138.0201 -102.2271 765810.9271 8.2862 8.3155 PRESSURE: 30520 -105.185 -42.7093 -0.934474 -88.2862 -54.4972 51.9057 -77.8674 81.3962 -48.3072 GPRESSURE: 30520 -92.8709 33.1448 -17.3819 -89.3689 -11.6491 8.13705 -91.2645 120.118 2.12863 PRESSAVG: 30520 -71.4576 57.1773 11.7364 2.41813 67.4899 -1.20534 -42.4681 31.0308 -8.36014 GPRESSAVG: 30520 -71.0477 51.8613 12.7751 3.01505 65.0952 -3.68098 -51.7883 27.0982 -6.67555 TIMING: 30520 CPU: 179.138, 0.00580841/step Wall: 179.138, 0.00580841/step, 0.000129076 hours remaining, 243.296875 MB of memory in use. ENERGY: 30520 1727.1371 10359.5322 13552.2960 116.5756 -243741.9558 12040.1824 88.2613 0.0000 18469.5857 -187388.3855 106.1450 -205857.9712 -187262.0873 106.3156 -69.3297 -34.1305 765666.8289 -4.1093 -4.2094 PRESSURE: 30560 26.1434 4.61591 53.0699 -17.7169 -20.0898 -32.9519 -16.5 6.24798 76.2506 GPRESSURE: 30560 46.496 12.0058 27.5875 -18.0555 36.7036 -58.6523 -16.6992 -8.35729 92.6671 PRESSAVG: 30560 -54.5518 60.9257 62.3564 29.1811 48.0497 -29.4813 -13.688 0.486799 -0.398933 GPRESSAVG: 30560 -53.8658 65.9396 62.1892 29.1643 48.0503 -28.1995 -7.60807 3.01288 -0.554668 TIMING: 30560 CPU: 179.37, 0.00580486/step Wall: 179.37, 0.00580486/step, 6.44984e-05 hours remaining, 243.296875 MB of memory in use. ENERGY: 30560 1750.4963 10311.0712 13561.1509 104.8546 -243745.8197 12064.3132 86.0266 0.0000 18520.3914 -187347.5155 106.4369 -205867.9069 -187215.8440 106.4534 27.4347 58.6222 765568.7597 -2.3003 -2.1234 PRESSURE: 30600 -71.082 -75.9596 -104.855 -94.1681 -33.5346 -33.0857 -128.142 4.81047 -78.2362 GPRESSURE: 30600 -66.0337 -13.1804 -72.9178 -83.5639 16.3876 -71.9211 -136.822 56.2532 -43.7747 PRESSAVG: 30600 -2.37442 14.3645 -34.0986 -7.28242 -15.5084 -23.071 -74.9181 21.2115 -16.7858 GPRESSAVG: 30600 -1.49024 10.7592 -33.3634 -10.1099 -16.6359 -26.4718 -74.2441 19.7285 -16.5803 TIMING: 30600 CPU: 179.597, 0.00565854/step Wall: 179.597, 0.00565854/step, 0 hours remaining, 243.296875 MB of memory in use. ENERGY: 30600 1743.9635 10304.3758 13535.8865 115.3782 -243517.7436 11822.9096 88.9178 0.0000 18561.6834 -187344.6288 106.6742 -205906.3122 -187209.5895 106.4063 -60.9509 -31.1403 766513.4474 -11.5562 -11.5688 TCL: Setting parameter langevintemp to 110 TCL: Setting parameter langevinpistontemp to 110 TCL: Running for 600 steps PRESSURE: 30600 -70.1592 -75.9198 -104.143 -94.1283 -35.3323 -31.7302 -127.43 6.16623 -79.1616 GPRESSURE: 30600 -65.9375 -13.4151 -72.8325 -83.7987 16.7601 -71.9576 -136.736 56.2168 -43.517 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 30600 1743.9635 10304.3758 13535.8865 115.3782 -243517.7436 11822.9096 88.9178 0.0000 18561.2046 -187345.1076 106.6715 -205906.3122 -187213.7249 106.6715 -61.5510 -30.8981 766513.4474 -61.5510 -30.8981 PRESSURE: 30640 -44.3927 135.058 148.366 112.781 -109.311 117.204 136.148 127.175 124.409 GPRESSURE: 30640 -6.84132 185.061 132.027 78.9248 4.28204 59.7284 95.4405 173.246 92.9292 PRESSAVG: 30640 -24.2888 14.3277 9.91655 -5.8034 7.05488 7.29252 -6.7035 26.5929 23.6591 GPRESSAVG: 30640 -27.1646 18.5772 12.5565 -6.60463 10.868 10.7057 -5.72208 27.8055 23.1987 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30640 CPU: 179.838, 0.00572798/step Wall: 179.838, 0.00572798/step, 0.000891019 hours remaining, 243.296875 MB of memory in use. ENERGY: 30640 1743.8840 10278.3043 13563.6199 112.6611 -243725.8209 12074.2551 82.3053 0.0000 18596.3671 -187274.4241 106.8736 -205870.7912 -187141.4343 106.7161 -9.7648 30.1233 766492.1539 2.1417 2.3007 PRESSURE: 30680 -213.634 -15.2549 2.21768 -3.29205 99.4015 2.26275 -17.018 16.9 -222.94 GPRESSURE: 30680 -161.553 -29.7667 -19.5018 -16.3531 85.9443 -10.2238 -45.5436 36.4143 -171.574 PRESSAVG: 30680 -4.21664 27.9656 10.4835 24.1853 15.4675 -10.3687 -2.46786 -2.39134 -5.85763 GPRESSAVG: 30680 0.968657 26.9021 9.12366 27.1545 12.8395 -14.1384 -4.80227 -2.23277 -8.08628 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30680 CPU: 180.067, 0.00570604/step Wall: 180.067, 0.00570604/step, 0.000824206 hours remaining, 243.296875 MB of memory in use. ENERGY: 30680 1710.9472 10384.4854 13559.8410 124.0033 -243528.1746 11858.3483 91.5946 0.0000 18567.2625 -187231.6923 106.7063 -205798.9547 -187105.2997 106.8279 -112.3908 -82.3943 766609.7384 1.7978 1.9073 PRESSURE: 30720 -111.449 -76.135 10.9172 -68.428 -32.6125 -68.5593 -0.818216 -43.5272 116.338 GPRESSURE: 30720 -84.8887 -69.728 20.7123 -8.8261 53.1473 5.67337 -10.8639 -57.6398 114.184 PRESSAVG: 30720 -64.6374 15.1695 -15.4771 28.5185 37.1792 -16.3331 -33.1436 7.39594 4.61069 GPRESSAVG: 30720 -67.8905 14.5884 -20.4871 23.9492 37.3023 -12.1009 -30.1122 9.40649 6.74166 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30720 CPU: 180.295, 0.00571657/step Wall: 180.295, 0.00571657/step, 0.000762209 hours remaining, 243.296875 MB of memory in use. ENERGY: 30720 1681.0445 10393.3363 13568.2844 109.4046 -243700.4970 12039.5377 91.6225 0.0000 18603.9419 -187213.3251 106.9171 -205817.2671 -187081.5503 106.9688 -9.2413 27.4808 766016.2105 -7.6158 -7.9488 PRESSURE: 30760 -399.061 159.7 5.42141 144.46 -256.926 117.865 28.2067 140.263 110.04 GPRESSURE: 30760 -421.665 146.54 30.2213 129.445 -194.779 86.217 24.3973 100.379 158.835 PRESSAVG: 30760 19.972 61.1798 -8.25321 53.9488 11.8749 64.1711 0.950878 97.416 -11.5648 GPRESSAVG: 30760 20.9907 62.7066 0.100162 59.7788 11.4023 66.0327 -4.78244 90.8523 -11.4128 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30760 CPU: 180.523, 0.00569843/step Wall: 180.523, 0.00569844/step, 0.000696475 hours remaining, 243.296875 MB of memory in use. ENERGY: 30760 1718.9247 10473.9574 13544.6142 116.4731 -243385.5261 11703.8609 90.7720 0.0000 18543.9988 -187192.9249 106.5726 -205736.9237 -187061.9025 106.8682 -181.9823 -152.5363 766509.3596 6.7607 6.9934 PRESSURE: 30800 -142.975 104.08 5.32922 80.6836 -26.6024 53.0381 4.79644 44.7156 133.745 GPRESSURE: 30800 -100.974 93.6106 30.1732 26.2828 46.0965 34.4445 -15.1275 86.3713 119.148 PRESSAVG: 30800 -59.2059 38.5598 -9.69744 18.5282 8.32895 45.4388 3.06573 47.2281 -12.9092 GPRESSAVG: 30800 -59.1598 37.9478 -12.7404 16.2042 8.54224 40.9941 10.0125 52.6507 -12.9978 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30800 CPU: 180.753, 0.00573848/step Wall: 180.753, 0.00573848/step, 0.000637608 hours remaining, 243.253906 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: 30800 1730.4933 10380.3411 13546.7664 110.2021 -243598.5284 11939.3326 94.0974 0.0000 18607.2791 -187190.0164 106.9363 -205797.2954 -187055.6221 106.8381 -11.9440 21.4234 766091.3805 -21.2621 -21.2051 PRESSURE: 30840 24.2894 -56.9117 24.7326 -88.0307 125.61 136.685 38.3866 102.622 81.9336 GPRESSURE: 30840 65.449 -87.7119 60.2705 -139.852 153.176 110.119 42.6441 75.5334 131.224 PRESSAVG: 30840 0.239807 4.10425 -53.9184 -23.1434 41.0084 83.1543 -47.693 75.1976 28.6171 GPRESSAVG: 30840 2.15792 0.0701888 -53.5606 -16.4105 41.9128 85.2479 -50.9245 73.0874 26.3129 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30840 CPU: 180.983, 0.00575476/step Wall: 180.983, 0.00575476/step, 0.000575476 hours remaining, 243.253906 MB of memory in use. ENERGY: 30840 1732.6240 10380.2112 13599.3850 123.4361 -243856.7895 12127.4060 88.5753 0.0000 18663.1364 -187142.0156 107.2573 -205805.1520 -187011.8294 107.2586 77.2775 116.6165 765829.6236 23.2884 23.4612 PRESSURE: 30880 -87.5246 -18.5697 -135.677 -34.1962 -134.591 106.637 -99.4246 40.2652 -94.4137 GPRESSURE: 30880 -83.1112 37.6514 -158.251 -49.8663 -87.212 121.235 -102.954 70.7849 -57.0043 PRESSAVG: 30880 0.93622 71.7777 -38.7539 45.4364 63.8649 116.806 -18.1816 60.9951 -13.4655 GPRESSAVG: 30880 -1.9127 75.1744 -37.6118 38.8739 61.9817 114.02 -21.4249 64.3116 -9.55073 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30880 CPU: 181.216, 0.00581774/step Wall: 181.216, 0.00581774/step, 0.000517133 hours remaining, 243.253906 MB of memory in use. ENERGY: 30880 1719.3443 10374.7104 13586.3909 112.1576 -243539.1770 11910.3835 81.0449 0.0000 18639.9687 -187115.1767 107.1242 -205755.1454 -186982.3041 107.0298 -105.5097 -75.7759 765905.6940 17.1119 16.8394 PRESSURE: 30920 -114.665 57.6631 73.8975 41.9023 -68.759 120.367 113.71 44.9827 19.0926 GPRESSURE: 30920 -93.2746 1.87692 48.9567 18.1176 -33.8497 119.438 86.9579 46.2923 65.731 PRESSAVG: 30920 -1.33935 37.5887 -76.9976 23.1356 -7.03414 127.94 -43.4172 52.5107 7.1841 GPRESSAVG: 30920 0.96648 41.6783 -81.4188 23.8939 -5.90157 133.259 -35.5963 54.4935 4.71352 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30920 CPU: 181.445, 0.00574233/step Wall: 181.445, 0.00574234/step, 0.000446626 hours remaining, 243.253906 MB of memory in use. ENERGY: 30920 1730.2520 10439.3333 13593.4088 120.5861 -243662.2566 11989.9515 81.1451 0.0000 18608.1000 -187099.4799 106.9410 -205707.5799 -186969.1566 107.0956 -54.7771 -20.4644 765520.3130 -0.3965 -0.0739 PRESSURE: 30960 -68.1711 -9.8976 -78.1831 -19.3461 51.1016 -22.3132 -42.1083 -26.3073 423.038 GPRESSURE: 30960 -26.1937 -4.55645 -79.9881 -32.7264 98.8947 20.5698 -2.83397 -35.0354 426.663 PRESSAVG: 30960 -66.3032 14.2837 -37.822 1.52853 102.979 36.5463 9.42985 -4.16153 5.44367 GPRESSAVG: 30960 -64.0916 11.5593 -36.6138 1.34831 99.7578 32.6154 8.72277 -3.33505 6.40582 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30960 CPU: 181.674, 0.00571564/step Wall: 181.674, 0.00571564/step, 0.000381043 hours remaining, 243.253906 MB of memory in use. ENERGY: 30960 1719.1169 10389.7659 13549.1340 116.9085 -243713.6806 12116.5118 83.9153 0.0000 18631.6195 -187106.7088 107.0762 -205738.3283 -186976.9270 107.2604 135.3228 166.4546 765016.2224 14.0398 14.0240 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 31000 WRITING COORDINATES TO RESTART FILE AT STEP 31000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 31000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 31000 -253.857 -14.2708 -190.079 -22.1829 -467.204 156.276 -168.565 188.93 -308.835 GPRESSURE: 31000 -235.389 9.1739 -147.351 -43.8626 -389.218 188.468 -131.417 108.498 -300.946 PRESSAVG: 31000 -12.2644 62.6803 -93.8081 57.2655 -44.7246 31.0575 -67.5639 45.038 -18.3141 GPRESSAVG: 31000 -15.1894 62.5207 -89.6227 62.1225 -39.9702 36.4698 -72.4759 31.0722 -20.2898 TIMING: 31000 CPU: 181.924, 0.0062558/step Wall: 181.924, 0.0062558/step, 0.000347544 hours remaining, 243.253906 MB of memory in use. ENERGY: 31000 1740.9912 10347.1659 13544.7686 101.4848 -243595.3711 11946.2506 87.7315 0.0000 18712.3721 -187114.6065 107.5403 -205826.9786 -186978.8042 107.1965 -343.2987 -308.5174 765467.3120 -25.1010 -25.1498 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 31000 PRESSURE: 31040 -2.78186 -19.2839 11.786 -50.039 198.714 -9.87139 34.9178 66.4348 119.068 GPRESSURE: 31040 24.6655 -47.1802 56.4219 -25.1918 264.765 -43.4436 32.4139 86.3575 134.193 PRESSAVG: 31040 -45.3134 6.16216 -62.2751 -14.638 33.8638 11.3501 -42.3004 68.8377 30.368 GPRESSAVG: 31040 -46.1266 5.93191 -62.5809 -20.3895 31.1522 6.75088 -41.9928 76.0912 32.9618 TIMING: 31040 CPU: 182.155, 0.00576061/step Wall: 182.155, 0.00576061/step, 0.000256027 hours remaining, 243.253906 MB of memory in use. ENERGY: 31040 1748.1594 10320.8863 13591.7579 119.3517 -243746.0192 12158.4293 87.3388 0.0000 18641.8165 -187078.2793 107.1348 -205720.0957 -186947.4957 107.2177 105.0002 141.2077 765295.9620 6.3061 5.9958 PRESSURE: 31080 -51.1804 -1.66481 -76.8935 -48.7037 -111.96 8.51632 -70.2448 94.6298 13.7259 GPRESSURE: 31080 3.85508 25.6121 -116.299 -54.8135 -63.4833 65.1282 -16.1422 86.0378 8.34281 PRESSAVG: 31080 12.8027 42.487 -20.6662 0.944909 11.0801 32.4504 0.298432 117.628 -3.96043 GPRESSAVG: 31080 11.9517 43.954 -28.1005 6.89055 15.1664 34.6168 4.40435 120.876 -6.31371 TIMING: 31080 CPU: 182.385, 0.00576615/step Wall: 182.385, 0.00576615/step, 0.000192205 hours remaining, 243.296875 MB of memory in use. ENERGY: 31080 1721.6555 10328.3439 13561.7372 109.2357 -243518.8083 11873.4651 83.7287 0.0000 18745.3843 -187095.2581 107.7300 -205840.6424 -186960.5300 107.4178 -49.8049 -17.0951 765363.4805 6.6408 6.9348 PRESSURE: 31120 57.8693 23.1469 -174.934 -3.8207 -233.057 -1.82325 -197.316 42.8824 -127.923 GPRESSURE: 31120 115.064 1.9712 -137.193 -53.3115 -219.552 -33.946 -166.129 -6.9188 -97.7234 PRESSAVG: 31120 -32.1318 51.8602 -35.2258 17.2446 45.5184 16.3991 -44.492 86.1036 -11.4832 GPRESSAVG: 31120 -30.462 47.4048 -28.4996 7.69215 38.2775 11.8457 -50.1763 87.1318 -6.5011 TIMING: 31120 CPU: 182.616, 0.00575867/step Wall: 182.616, 0.00575867/step, 0.00012797 hours remaining, 243.296875 MB of memory in use. ENERGY: 31120 1735.9302 10372.6795 13577.6334 114.6771 -243551.1705 11905.4302 86.0927 0.0000 18649.4457 -187109.2817 107.1786 -205758.7273 -186979.1461 107.3491 -101.0367 -67.4038 765434.8831 0.6344 0.4381 PRESSURE: 31160 -227.552 165.131 -83.4063 142.254 59.0703 84.3434 -112.751 51.7529 -73.1019 GPRESSURE: 31160 -181.786 137.718 -109.222 177.572 95.6448 109.076 -136.31 49.9402 -47.5153 PRESSAVG: 31160 -18.1245 56.2541 -9.7976 31.6451 26.0477 28.4346 -39.3957 37.0832 8.50998 GPRESSAVG: 31160 -16.2589 58.799 -14.4929 43.8495 28.5421 30.9782 -37.9767 32.2452 4.21834 TIMING: 31160 CPU: 182.844, 0.00571567/step Wall: 182.844, 0.00571567/step, 6.35075e-05 hours remaining, 243.296875 MB of memory in use. ENERGY: 31160 1751.8702 10324.5978 13575.1702 113.8379 -243467.8260 11814.3786 88.6950 0.0000 18692.4221 -187106.8542 107.4256 -205799.2763 -186974.3755 107.5432 -80.5280 -44.5522 765054.2157 5.4778 5.5005 PRESSURE: 31200 -135.253 113.193 2.96344 75.2319 117.586 3.70402 -20.6464 -87.9132 -144.524 GPRESSURE: 31200 -122.234 107.51 -18.5354 37.4696 115.685 -15.7184 79.8214 -116.099 -59.96 PRESSAVG: 31200 -33.5314 26.4098 1.40707 -0.515689 71.8125 73.5278 -23.7536 4.32352 13.9489 GPRESSAVG: 31200 -36.8488 24.1462 -1.26803 -6.16255 72.6181 74.4474 -24.5737 7.28426 15.8019 TIMING: 31200 CPU: 183.074, 0.00574437/step Wall: 183.074, 0.00574437/step, 0 hours remaining, 243.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 31200 1725.6157 10442.1798 13587.5723 113.9953 -243589.2311 11900.9869 84.4086 0.0000 18659.5620 -187074.9106 107.2368 -205734.4726 -186942.4744 107.0775 -54.0637 -22.1694 764907.6430 17.4100 17.1904 TCL: Setting parameter langevintemp to 111 TCL: Setting parameter langevinpistontemp to 111 TCL: Running for 600 steps PRESSURE: 31200 -135.607 113.165 1.45627 75.2033 115.749 3.35472 -22.1537 -88.2624 -142.575 GPRESSURE: 31200 -122.079 107.699 -18.7844 37.6578 115.878 -15.6038 79.5723 -115.984 -59.9893 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 31200 1725.6157 10442.1798 13587.5723 113.9953 -243589.2303 11900.9869 84.4086 0.0000 18659.0820 -187075.3898 107.2340 -205734.4718 -186944.8486 107.2340 -54.1442 -22.0635 764907.6430 -54.1442 -22.0635 PRESSURE: 31240 -110.047 183.655 62.637 130.148 -94.2885 149.691 54.2242 77.9388 -73.8042 GPRESSURE: 31240 -53.2627 227.364 38.5395 111.411 -31.0088 133.313 15.1585 27.495 -94.6188 PRESSAVG: 31240 -67.2739 80.4236 -49.7958 33.6373 10.8953 93.9826 -65.2679 1.95715 -11.8428 GPRESSAVG: 31240 -67.988 81.5752 -48.3628 36.7 14.0595 93.0191 -66.6579 2.77236 -12.6273 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 31240 CPU: 183.315, 0.00571361/step Wall: 183.315, 0.0057136/step, 0.000888783 hours remaining, 243.296875 MB of memory in use. ENERGY: 31240 1719.7164 10433.3689 13568.2102 113.3665 -243483.6976 11824.4969 88.3729 0.0000 18716.8203 -187019.3454 107.5658 -205736.1658 -186883.9976 107.4704 -92.7132 -59.6301 765605.3405 -22.7405 -22.1852 PRESSURE: 31280 -130.985 -16.1297 -135.163 -47.0441 80.1172 128.217 -111.616 51.8038 -30.3724 GPRESSURE: 31280 -74.1032 -21.6659 -179.445 -72.9548 79.1673 149.367 -108.81 16.6233 17.4069 PRESSAVG: 31280 -121.458 65.8842 -80.4928 21.186 132.038 99.5497 -76.577 31.9513 -7.28172 GPRESSAVG: 31280 -120.901 60.42 -74.329 19.4169 128.763 101.47 -73.6073 30.1096 -5.38224 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 31280 CPU: 183.543, 0.00571393/step Wall: 183.543, 0.00571393/step, 0.000825346 hours remaining, 243.296875 MB of memory in use. ENERGY: 31280 1718.1912 10393.0541 13577.1968 117.9239 -243291.9699 11645.4506 86.4589 0.0000 18753.7611 -186999.9333 107.7781 -205753.6944 -186869.2275 107.6269 -27.0800 7.4903 765567.9115 1.0993 0.8266 PRESSURE: 31320 3.82629 20.5856 -3.59944 9.72428 88.1925 197.916 30.211 178.381 165.085 GPRESSURE: 31320 55.3668 44.2371 25.4309 -8.51221 152.72 179.204 105.416 241.765 158.978 PRESSAVG: 31320 3.26156 36.0569 -51.8743 11.302 41.3751 86.5056 -18.6103 26.2076 17.8042 GPRESSAVG: 31320 9.06299 44.8992 -59.7039 8.65099 40.0528 83.9383 -15.2571 28.6358 13.749 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 31320 CPU: 183.769, 0.00563631/step Wall: 183.769, 0.00563631/step, 0.000751508 hours remaining, 243.296875 MB of memory in use. ENERGY: 31320 1748.8005 10388.8052 13565.6967 118.4026 -243551.0121 11934.7584 85.7959 0.0000 18752.5028 -186956.2499 107.7709 -205708.7527 -186823.2441 107.6661 85.7011 122.3548 765569.4740 20.8136 20.9549 PRESSURE: 31360 -156.36 60.8142 11.5621 81.0747 -167.946 -117.114 56.8416 -89.4309 -253.007 GPRESSURE: 31360 -112.026 95.7002 -39.7409 100.397 -170.906 -174.515 150.653 5.30364 -206.379 PRESSAVG: 31360 -49.4187 21.2496 -5.6915 29.4388 41.249 109.371 29.15 124.105 -14.7934 GPRESSAVG: 31360 -56.7845 25.3726 0.181565 24.9049 44.2567 109.576 26.8618 123.543 -11.1541 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 31360 CPU: 183.996, 0.0056773/step Wall: 183.996, 0.0056773/step, 0.000693892 hours remaining, 243.296875 MB of memory in use. ENERGY: 31360 1716.2060 10365.0742 13596.7293 111.4290 -243334.8102 11774.7351 87.3766 0.0000 18730.9222 -186952.3380 107.6469 -205683.2602 -186819.9083 107.6849 -192.4378 -163.1036 766084.7116 -7.6544 -7.8940 PRESSURE: 31400 29.0475 65.2846 -45.4256 92.141 4.99151 163.095 -25.1118 201.796 283.109 GPRESSURE: 31400 62.1334 50.7695 -34.2403 108.296 81.7048 178.632 -37.3873 104.983 269.5 PRESSAVG: 31400 37.5101 45.5672 -70.042 69.3193 3.73217 65.4848 -31.453 91.13 11.3397 GPRESSAVG: 31400 39.3945 43.4549 -74.0566 76.745 1.6533 68.9276 -25.0456 87.0084 11.0385 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 31400 CPU: 184.228, 0.00578979/step Wall: 184.228, 0.00578978/step, 0.000643309 hours remaining, 243.296875 MB of memory in use. ENERGY: 31400 1735.2345 10393.4599 13543.9236 114.6869 -243515.8753 11931.3097 84.6906 0.0000 18763.0741 -186949.4960 107.8316 -205712.5701 -186820.5778 107.7873 105.7161 137.7793 765356.5616 17.5273 17.3621 PRESSURE: 31440 -163.618 39.8946 -98.343 49.2643 -102.249 5.27937 -80.7506 43.3603 -261.002 GPRESSURE: 31440 -160.778 41.7443 -158.468 50.3061 -70.7064 -2.00955 -53.9102 84.8585 -204.616 PRESSAVG: 31440 -48.3502 25.3655 -24.7686 42.979 36.0945 97.9715 -8.15672 144.415 -10.2854 GPRESSAVG: 31440 -47.4082 21.0207 -24.8963 44.2439 37.341 95.513 -17.4356 144.769 -11.7766 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 31440 CPU: 184.456, 0.00572331/step Wall: 184.456, 0.00572331/step, 0.000572331 hours remaining, 243.296875 MB of memory in use. ENERGY: 31440 1746.6285 10439.8962 13576.2797 123.1855 -243273.7657 11641.1187 84.4574 0.0000 18756.8338 -186905.3660 107.7958 -205662.1997 -186773.6465 107.8858 -175.6230 -145.3669 765723.8999 -7.5137 -7.2812 PRESSURE: 31480 173.697 123.33 52.8764 119.654 -190.757 48.5608 67.6189 53.1898 -207.394 GPRESSURE: 31480 214.256 107.063 82.1369 108.98 -163.06 121.339 60.8159 134.296 -164.913 PRESSAVG: 31480 67.7411 110.084 -40.4825 114.47 -55.4956 21.6173 -25.0216 40.4394 16.359 GPRESSAVG: 31480 71.4175 109.538 -35.1659 110.137 -58.1353 20.6725 -24.9453 42.7638 14.6793 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 31480 CPU: 184.687, 0.00576612/step Wall: 184.687, 0.00576612/step, 0.000512544 hours remaining, 243.296875 MB of memory in use. ENERGY: 31480 1726.2018 10469.2549 13584.4437 121.1870 -243488.4807 11856.1358 83.7158 0.0000 18783.1331 -186864.4085 107.9469 -205647.5416 -186732.8331 107.8931 -74.8180 -37.9054 764916.9685 9.5348 9.3205 PRESSURE: 31520 271.389 91.7733 -22.0633 86.2437 -15.3431 141.637 -28.1672 146.736 129.106 GPRESSURE: 31520 265.024 126.117 -36.9487 64.2523 80.8447 164.466 -37.7814 21.5123 141.469 PRESSAVG: 31520 31.802 71.0295 18.0021 69.469 -15.2868 37.354 18.7909 45.6964 14.5904 GPRESSAVG: 31520 26.5484 78.2717 23.4893 63.5123 -10.7353 38.621 17.6663 44.8351 16.4268 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 31520 CPU: 184.919, 0.00580273/step Wall: 184.919, 0.00580273/step, 0.000451323 hours remaining, 243.253906 MB of memory in use. ENERGY: 31520 1714.5431 10406.7595 13564.7215 111.9788 -243453.1521 11906.2740 78.3712 0.0000 18823.4670 -186847.0371 108.1787 -205670.5041 -186711.5766 108.2054 128.3841 162.4458 764573.4615 10.3685 10.7466 PRESSURE: 31560 -306.744 -50.6479 -188.14 -67.8833 -51.7498 -100.587 -191.839 -97.4255 -151.666 GPRESSURE: 31560 -211.989 -75.7061 -231.983 31.257 -99.7983 -71.5849 -153.067 -15.1937 -102.886 PRESSAVG: 31560 12.9449 45.8766 -43.9861 26.4083 -8.28635 23.1093 -41.0311 26.4299 -6.7522 GPRESSAVG: 31560 17.7314 40.6114 -55.2365 36.2588 -14.5618 25.0774 -35.6085 25.6785 -6.37329 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 31560 CPU: 185.15, 0.00578206/step Wall: 185.15, 0.00578206/step, 0.000385471 hours remaining, 243.296875 MB of memory in use. ENERGY: 31560 1739.6307 10431.9811 13571.8164 118.1670 -243413.5773 11722.6468 80.3405 0.0000 18887.2307 -186861.7641 108.5452 -205748.9948 -186724.4750 108.0841 -170.0534 -138.2245 765150.7852 -0.6979 -1.0679 PRESSURE: 31600 61.6893 55.3737 60.4996 59.218 107.434 66.4508 26.6545 52.7799 -110.459 GPRESSURE: 31600 42.9075 37.5913 50.3976 40.447 207.492 57.8898 -0.0297935 -19.1776 -90.5177 PRESSAVG: 31600 -25.0847 76.4344 -41.593 75.8443 37.0458 -5.37941 -63.4229 -12.7688 0.238736 GPRESSAVG: 31600 -31.628 73.3776 -36.3319 74.1607 42.9863 -12.6371 -70.9462 -12.7219 1.12259 TIMING: 31600 CPU: 185.381, 0.00576988/step Wall: 185.381, 0.00576988/step, 0.000320549 hours remaining, 243.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 31600 1733.5496 10369.8299 13603.0846 110.6358 -243585.4067 11961.3128 87.9988 0.0000 18867.2527 -186851.7425 108.4304 -205718.9952 -186717.0359 108.1843 19.5546 53.2939 764683.9239 4.0666 4.1603 PRESSURE: 31640 -59.9749 -7.40305 -85.6041 -7.53173 1.52357 115.237 -65.2789 45.6866 138.638 GPRESSURE: 31640 28.4122 -3.86067 -112.432 30.3445 -25.7995 128.333 -102.456 62.8243 178.798 PRESSAVG: 31640 -48.6541 11.3323 -43.5415 11.1841 76.6364 48.234 -53.5413 11.2748 -17.6422 GPRESSAVG: 31640 -46.077 11.566 -39.3905 11.4426 74.5268 52.8658 -49.8524 12.5505 -18.6257 TIMING: 31640 CPU: 185.615, 0.00583783/step Wall: 185.615, 0.00583783/step, 0.000259459 hours remaining, 243.296875 MB of memory in use. ENERGY: 31640 1724.8803 10446.3836 13574.8495 125.1006 -243441.9019 11847.5108 87.3164 0.0000 18798.0378 -186837.8228 108.0326 -205635.8606 -186705.5933 108.0779 26.7288 60.4703 765107.3316 3.4467 3.2747 PRESSURE: 31680 -188.65 88.1582 98.1305 112.354 -150.909 42.4828 154.525 -12.5182 -253.542 GPRESSURE: 31680 -191.41 116.182 60.4752 79.468 -66.7825 40.5523 138.343 -75.7362 -225.038 PRESSAVG: 31680 -37.6841 2.61028 -70.2394 13.9004 30.4158 76.9772 -28.6608 3.15027 19.8108 GPRESSAVG: 31680 -35.8545 7.26099 -71.8493 9.71478 30.9597 73.0939 -32.8126 2.19481 17.0186 TIMING: 31680 CPU: 185.844, 0.00574061/step Wall: 185.844, 0.0057406/step, 0.000191353 hours remaining, 243.296875 MB of memory in use. ENERGY: 31680 1784.1045 10465.6403 13608.4481 117.5247 -243476.9989 11803.7675 83.5345 0.0000 18811.3543 -186802.6250 108.1091 -205613.9793 -186669.9599 108.2453 -197.7000 -161.0767 764974.8213 4.1808 4.0413 PRESSURE: 31720 -111.126 24.0854 -226.805 32.3798 50.6825 -103.445 -156.535 -107.855 299.843 GPRESSURE: 31720 13.1387 33.832 -214.831 82.8055 41.7874 -94.1977 -174.864 -62.7369 264.576 PRESSAVG: 31720 -23.7011 16.4968 -59.944 34.8288 56.8004 69.2013 6.73909 30.4264 -17.3963 GPRESSAVG: 31720 -23.5831 15.6374 -64.3867 38.1157 54.2407 73.8608 15.5319 31.5319 -14.2934 TIMING: 31720 CPU: 186.073, 0.00571914/step Wall: 186.073, 0.00571915/step, 0.000127092 hours remaining, 243.296875 MB of memory in use. ENERGY: 31720 1738.1131 10406.7196 13583.4666 114.4061 -243594.6124 11995.0238 83.9495 0.0000 18850.6880 -186822.2458 108.3352 -205672.9337 -186692.3068 108.3619 79.7996 106.5006 765268.1689 5.2343 5.4548 PRESSURE: 31760 24.7197 5.32176 -50.2491 -7.82168 -179.141 -63.5488 30.1144 -34.7542 218.373 GPRESSURE: 31760 -27.8413 4.68534 -28.0829 -7.17538 -92.0414 -91.2287 41.7602 -27.4206 279.106 PRESSAVG: 31760 2.2448 89.0537 -148.807 85.8574 31.7538 43.7945 -73.0537 63.6369 -27.8297 GPRESSAVG: 31760 1.80344 85.4725 -142.455 85.9372 34.2102 44.9482 -78.034 58.7757 -29.3101 TIMING: 31760 CPU: 186.304, 0.00576788/step Wall: 186.304, 0.00576788/step, 6.40875e-05 hours remaining, 243.296875 MB of memory in use. ENERGY: 31760 1729.9259 10429.9481 13610.3164 108.1283 -243652.9930 11973.0208 88.2712 0.0000 18957.1110 -186756.2713 108.9468 -205713.3823 -186618.7024 108.2373 21.3171 53.0745 764609.1176 2.0563 2.2345 PRESSURE: 31800 -351.011 22.8167 -138.118 14.8605 61.7805 16.9765 -88.6486 35.3051 84.2195 GPRESSURE: 31800 -210.394 9.63537 -151.363 8.82406 31.2736 45.1135 -116.337 52.6025 87.1291 PRESSAVG: 31800 -33.2538 5.56689 -106.552 -10.6392 33.4925 11.0135 -41.8586 46.2395 29.393 GPRESSAVG: 31800 -33.9012 10.353 -113.804 -15.701 33.2936 10.2081 -41.9372 47.2844 30.4315 TIMING: 31800 CPU: 186.532, 0.00570257/step Wall: 186.532, 0.00570257/step, 0 hours remaining, 243.296875 MB of memory in use. ENERGY: 31800 1739.0577 10397.9144 13604.3852 124.3786 -243293.8722 11817.0581 83.6443 0.0000 18821.0424 -186706.3915 108.1648 -205527.4339 -186573.9152 108.4084 -68.3371 -30.6637 764985.3702 9.8772 9.9413 TCL: Setting parameter langevintemp to 112 TCL: Setting parameter langevinpistontemp to 112 TCL: Running for 600 steps PRESSURE: 31800 -349.434 25.0509 -138.513 17.0949 56.7681 16.0992 -89.0435 34.4276 84.9217 GPRESSURE: 31800 -210.233 9.76934 -151.223 8.95819 31.1753 45.294 -116.196 52.7829 87.3489 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 31800 1739.0577 10397.9144 13604.3852 124.3786 -243293.8729 11817.0580 83.6443 0.0000 18820.5549 -186706.8798 108.1620 -205527.4347 -186575.8911 108.1620 -69.2480 -30.5696 764985.3702 -69.2480 -30.5696 PRESSURE: 31840 52.1763 9.21009 42.9222 18.1266 207.256 -74.3357 88.3665 -31.8116 -138.149 GPRESSURE: 31840 35.4218 4.88742 18.5515 55.4082 239.863 -11.3963 66.8455 -61.0646 -62.7875 PRESSAVG: 31840 -69.6185 0.449876 -110.109 2.91524 75.3097 65.7471 -63.459 82.212 -1.06258 GPRESSAVG: 31840 -66.9125 0.388307 -105.296 3.04647 72.1061 63.7819 -65.764 83.8782 -0.736127 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 31840 CPU: 186.774, 0.00575121/step Wall: 186.774, 0.0057512/step, 0.000894632 hours remaining, 243.296875 MB of memory in use. ENERGY: 31840 1717.9530 10484.5255 13570.3758 121.6083 -243366.4879 11741.9490 85.4177 0.0000 18941.4371 -186703.2215 108.8567 -205644.6586 -186564.8246 108.4696 40.4277 70.8325 764385.5397 1.5429 1.4858 PRESSURE: 31880 -42.5701 75.2149 -57.3526 106.32 -193.319 -30.7306 -37.6927 22.2046 -79.1933 GPRESSURE: 31880 38.6827 58.5781 -57.1193 89.8797 -113.604 -90.2289 14.7978 52.0739 -129.115 PRESSAVG: 31880 -83.3085 16.621 -50.039 34.1828 18.3838 -24.3372 -14.8544 26.3507 -0.945693 GPRESSAVG: 31880 -88.4356 8.88674 -50.8933 39.0262 24.4709 -27.1118 -10.9771 28.9326 -1.34786 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 31880 CPU: 187.005, 0.00575759/step Wall: 187.005, 0.00575759/step, 0.000831652 hours remaining, 243.296875 MB of memory in use. ENERGY: 31880 1769.5480 10471.4185 13583.5909 118.4328 -243342.7883 11776.8800 81.4705 0.0000 18874.9563 -186666.4913 108.4746 -205541.4476 -186534.3088 108.6830 -105.0275 -68.0122 764976.6560 -21.9568 -21.7709 PRESSURE: 31920 -77.1237 -131.337 -53.0783 -99.4383 -10.1561 50.0491 -16.0634 119.833 182.112 GPRESSURE: 31920 -70.7085 -66.4693 -52.9135 -81.5712 45.3144 75.513 -86.2022 125.053 210.492 PRESSAVG: 31920 -39.1474 -37.0487 -75.3018 0.327952 90.9822 -32.487 -50.8015 32.0882 14.5176 GPRESSAVG: 31920 -35.2159 -31.4126 -77.113 -3.28249 85.5435 -29.4163 -55.7988 31.6385 15.7469 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 31920 CPU: 187.233, 0.00572353/step Wall: 187.233, 0.00572353/step, 0.000763137 hours remaining, 243.296875 MB of memory in use. ENERGY: 31920 1730.4158 10490.5816 13603.5575 119.3469 -243386.4465 11829.9482 86.8840 0.0000 18894.9847 -186630.7279 108.5897 -205525.7126 -186494.8253 108.6962 31.6107 61.6994 764827.3872 22.1175 22.0249 PRESSURE: 31960 -360.167 189.451 -49.7194 190.329 -47.2661 61.4652 -34.4086 77.4625 -53.2446 GPRESSURE: 31960 -257.646 61.0057 -56.1968 176.274 -59.389 15.0779 -23.628 81.1519 -41.2665 PRESSAVG: 31960 -65.9859 -0.102979 -49.1549 17.8076 69.2626 40.7172 -26.6134 86.7054 1.97256 GPRESSAVG: 31960 -68.1822 -3.29212 -41.2357 20.1521 72.6607 38.9095 -23.941 89.4396 1.78231 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 31960 CPU: 187.464, 0.00577329/step Wall: 187.464, 0.00577329/step, 0.000705625 hours remaining, 243.296875 MB of memory in use. ENERGY: 31960 1762.8836 10495.5141 13603.3702 114.9556 -243175.7256 11630.1168 88.7265 0.0000 18831.4035 -186648.7552 108.2243 -205480.1587 -186516.5029 108.7917 -153.5591 -119.4340 764602.4004 1.7498 2.0869 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 32000 WRITING COORDINATES TO RESTART FILE AT STEP 32000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 32000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 32000 -50.1879 -86.488 -60.7545 -91.5659 0.802649 49.7786 -75.6893 18.3312 -96.1779 GPRESSURE: 32000 -49.5771 -15.3219 -107.924 27.1713 72.375 58.352 -33.4944 49.6081 -65.9159 PRESSAVG: 32000 -59.981 -8.24117 -43.7158 -9.8376 54.0788 89.6045 -39.7722 78.4312 8.79617 GPRESSAVG: 32000 -55.4549 -6.30167 -51.8525 -8.50599 52.5557 94.7728 -36.6574 73.7485 5.39612 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 32000 CPU: 187.893, 0.0107264/step Wall: 187.893, 0.0107264/step, 0.00119182 hours remaining, 243.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 32000 1735.5921 10418.4289 13587.2721 120.7414 -243364.2924 11847.3655 86.2430 0.0000 18953.9875 -186614.6618 108.9288 -205568.6493 -186480.3566 108.6248 -48.5210 -14.3727 765095.9072 0.9647 0.8323 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32000 PRESSURE: 32040 39.0182 47.2477 99.296 28.9149 46.4611 58.6052 97.3967 27.9295 -302.262 GPRESSURE: 32040 92.0124 36.3764 101.666 -55.7296 115.835 9.79495 14.9575 18.1436 -325.543 PRESSAVG: 32040 -21.4602 -10.9827 17.0712 -25.8613 16.7585 96.1126 5.99609 62.1612 17.7113 GPRESSAVG: 32040 -27.9853 -4.43226 13.1745 -34.4561 20.9374 88.3415 3.52792 60.9476 20.367 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 32040 CPU: 188.128, 0.00585875/step Wall: 188.128, 0.00585875/step, 0.000585875 hours remaining, 243.296875 MB of memory in use. ENERGY: 32040 1783.4336 10457.8393 13608.5719 112.2378 -243598.2991 12030.5469 89.9353 0.0000 18903.5055 -186612.2289 108.6387 -205515.7343 -186480.8469 108.8623 -72.2610 -39.2318 765107.8318 4.3365 4.4397 PRESSURE: 32080 29.2525 48.1432 -266.763 38.8779 110.985 87.3635 -263.726 62.7981 43.1962 GPRESSURE: 32080 36.9049 41.0312 -176.294 72.5224 171.946 65.9496 -201.111 142.529 74.424 PRESSAVG: 32080 -63.6443 -21.0302 -64.0042 -32.6376 70.2159 45.1027 -63.718 12.3837 1.39578 GPRESSAVG: 32080 -57.1895 -31.5916 -58.6784 -27.7597 64.4023 48.816 -55.3396 20.0238 -0.269825 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 32080 CPU: 188.358, 0.00574427/step Wall: 188.358, 0.00574427/step, 0.000510602 hours remaining, 243.296875 MB of memory in use. ENERGY: 32080 1750.3831 10488.4175 13572.8547 115.6937 -243468.4331 11944.9270 80.7199 0.0000 18925.5052 -186589.9321 108.7651 -205515.4373 -186456.2400 108.8152 61.1445 94.4251 764825.0218 2.6558 2.3143 PRESSURE: 32120 -384.442 -39.3468 -6.65927 -43.7343 -157.75 28.175 22.0124 39.2871 -208.228 GPRESSURE: 32120 -330.707 -53.1273 -11.5922 -10.972 -123.734 -5.01756 -8.35721 25.5826 -191.281 PRESSAVG: 32120 -71.8516 23.1489 -53.6767 14.844 94.0446 60.9465 -37.9903 55.1528 -7.90237 GPRESSAVG: 32120 -79.553 31.6444 -50.8213 13.2925 102.219 60.3032 -49.575 46.2981 -7.09002 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 32120 CPU: 188.586, 0.00571195/step Wall: 188.586, 0.00571195/step, 0.000444263 hours remaining, 243.296875 MB of memory in use. ENERGY: 32120 1724.0214 10412.3818 13579.7369 110.9772 -243229.7091 11728.1667 82.0377 0.0000 19004.0082 -186588.3793 109.2163 -205592.3875 -186453.7131 108.7964 -250.1398 -215.2406 765759.3874 4.7635 5.1920 PRESSURE: 32160 -136.531 79.4584 -158.558 72.3166 -94.6526 34.8684 -145.429 91.8372 113.517 GPRESSURE: 32160 -91.2889 143.834 -166.079 78.8128 -50.7678 60.8305 -117.136 109.255 115.895 PRESSAVG: 32160 -90.5148 -24.3428 -81.9533 -23.001 27.8169 -2.02684 -58.3333 33.0818 -8.70055 GPRESSAVG: 32160 -84.5095 -28.15 -87.7118 -22.5416 21.5957 -3.20437 -49.5145 38.5175 -9.69023 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 32160 CPU: 188.817, 0.00576296/step Wall: 188.817, 0.00576295/step, 0.000384197 hours remaining, 243.296875 MB of memory in use. ENERGY: 32160 1730.2931 10465.6907 13601.7925 116.6470 -243386.3393 11867.1265 80.8726 0.0000 18917.4446 -186606.4725 108.7188 -205523.9171 -186470.3728 108.7623 -39.2220 -8.7204 765326.6078 -23.7995 -24.2014 PRESSURE: 32200 -70.1253 16.942 198.904 -18.3958 49.5493 56.1639 197.39 129.132 -8.24225 GPRESSURE: 32200 -34.5641 -25.3685 186.538 -31.5222 71.4418 58.336 114.808 163.136 43.4449 PRESSAVG: 32200 -21.0196 39.4738 -64.88 16.128 26.4047 41.5627 -58.3583 111.292 3.53603 GPRESSAVG: 32200 -24.0762 42.9019 -64.6568 15.9143 26.9907 42.9854 -68.1589 106.677 6.75506 TIMING: 32200 CPU: 189.047, 0.00575693/step Wall: 189.047, 0.00575694/step, 0.00031983 hours remaining, 243.296875 MB of memory in use. ENERGY: 32200 1748.7836 10503.0920 13575.7138 112.6145 -243325.0646 11773.8182 81.2859 0.0000 18993.7927 -186535.9639 109.1576 -205529.7565 -186404.8834 109.1324 -9.6061 26.7742 765257.0507 2.9737 3.2232 PRESSURE: 32240 -85.3951 -13.399 -5.90364 -44.2204 59.4065 -83.4864 -13.8718 -10.4691 -263.785 GPRESSURE: 32240 -51.6273 -27.0647 22.5933 -40.6973 82.517 -80.2976 -20.7218 39.9551 -238.2 PRESSAVG: 32240 -100.54 34.0443 36.597 -1.09837 97.1031 16.0728 28.0467 90.2194 11.682 GPRESSAVG: 32240 -98.9714 26.7646 41.3216 3.9922 94.1467 16.0808 31.6763 88.9678 12.3064 TIMING: 32240 CPU: 189.279, 0.00579137/step Wall: 189.279, 0.00579137/step, 0.000257394 hours remaining, 243.296875 MB of memory in use. ENERGY: 32240 1784.6245 10468.9279 13566.4899 117.7768 -243436.2836 11930.5164 83.7742 0.0000 18965.9790 -186518.1949 108.9977 -205484.1739 -186382.4197 109.2677 -96.5913 -69.1034 765043.1204 2.7484 2.4939 LDB: ============= START OF LOAD BALANCING ============== 201.797 LDB: ============== END OF LOAD BALANCING =============== 201.797 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 201.799 PRESSURE: 32280 -208.589 25.1192 11.9889 -6.84093 28.6946 120.27 7.87422 182.568 147.702 GPRESSURE: 32280 -144.922 38.2956 0.757833 6.52719 84.051 151.146 -55.5219 98.3632 142.069 PRESSAVG: 32280 -45.2344 21.3075 -32.1095 -10.8244 10.4974 -23.6895 -40.5925 47.5958 2.32129 GPRESSAVG: 32280 -45.6229 24.4681 -34.3539 -13.5711 13.2842 -25.0251 -37.4772 54.2081 -0.36878 TIMING: 32280 CPU: 189.516, 0.00593085/step Wall: 189.516, 0.00593085/step, 0.000197695 hours remaining, 243.007812 MB of memory in use. ENERGY: 32280 1721.5780 10472.0636 13590.3820 119.6841 -243201.6378 11717.3245 84.3604 0.0000 18989.4112 -186506.8339 109.1324 -205496.2450 -186372.9560 108.9356 -10.7307 27.0661 765562.4341 -10.8052 -10.9025 PRESSURE: 32320 -55.4744 97.0565 -7.16162 116.271 6.69046 -10.6719 -31.9591 8.24704 261.45 GPRESSURE: 32320 46.459 119.767 -55.3071 105.829 -0.702055 -20.9003 -18.4124 42.9309 258.518 PRESSAVG: 32320 -52.8097 -7.23984 -13.7173 -15.8416 58.403 57.9013 -24.959 101.726 6.83112 GPRESSAVG: 32320 -52.0623 -7.75473 -9.653 -15.1753 57.3353 61.3242 -29.0443 94.2591 6.96374 TIMING: 32320 CPU: 189.748, 0.00579662/step Wall: 189.748, 0.00579662/step, 0.000128814 hours remaining, 243.035156 MB of memory in use. ENERGY: 32320 1725.7993 10474.8321 13618.3382 113.0120 -243436.3625 11936.8240 88.8695 0.0000 18995.5076 -186483.1796 109.1674 -205478.6873 -186349.2040 109.2449 70.8887 101.4251 764500.6211 4.1415 4.0789 LDB: ============= START OF LOAD BALANCING ============== 202.381 LDB: Largest compute 2330 load 0.067751 is 18.8% of average load 0.359475 LDB: Average compute 0.009944 is 2.8% of average load 0.359475 LDB: TIME 202.382 LOAD: AVG 0.359475 MAX 0.402225 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 None MEM: 242.996 MB LDB: TIME 202.383 LOAD: AVG 0.359475 MAX 0.402225 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 242.996 MB LDB: TIME 202.383 LOAD: AVG 0.359475 MAX 0.402225 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 242.996 MB LDB: ============== END OF LOAD BALANCING =============== 202.384 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 202.388 PRESSURE: 32360 -183.966 118.535 -104.074 158.176 -87.7668 32.6479 -120.617 -3.64227 -146.463 GPRESSURE: 32360 -146.873 75.0989 -141.666 53.3279 -3.37865 23.7123 -85.3399 40.4685 -165.613 PRESSAVG: 32360 15.0308 1.87891 -75.5747 39.2247 0.785193 46.3093 -100.036 37.8936 -36.4383 GPRESSAVG: 32360 16.1769 0.708088 -84.744 35.1828 3.11891 47.0459 -92.5765 40.3402 -40.4984 TIMING: 32360 CPU: 189.987, 0.00598016/step Wall: 189.987, 0.00598016/step, 6.64462e-05 hours remaining, 241.441406 MB of memory in use. ENERGY: 32360 1730.6647 10490.2409 13581.5779 111.7869 -243209.3147 11721.0893 91.2857 0.0000 18976.1460 -186506.5231 109.0562 -205482.6691 -186369.6915 109.2681 -139.3987 -105.2884 764806.8909 -6.8741 -7.0675 PRESSURE: 32400 -23.1345 -68.7966 -46.7247 -45.7267 143.503 56.3853 -31.9704 -4.2029 -339.986 GPRESSURE: 32400 55.4929 -101.142 -21.0112 -22.379 142.877 88.4136 -37.8428 38.961 -307.103 PRESSAVG: 32400 9.97934 18.711 -12.4084 48.405 -43.3027 64.1992 -14.2019 8.32769 16.2004 GPRESSAVG: 32400 5.82069 17.8784 -5.03504 48.1462 -44.6662 59.4102 -16.3334 16.299 22.2551 TIMING: 32400 CPU: 190.217, 0.00575824/step Wall: 190.217, 0.00575824/step, 0 hours remaining, 241.441406 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: 32400 1778.0721 10501.5538 13591.6268 119.2162 -243340.7824 11800.7409 86.7651 0.0000 18988.9743 -186473.8331 109.1299 -205462.8075 -186337.2523 109.3233 -73.2056 -36.2444 765021.4827 -5.7077 -5.5302 TCL: Setting parameter langevintemp to 113 TCL: Setting parameter langevinpistontemp to 113 TCL: Running for 600 steps PRESSURE: 32400 -21.9394 -69.7229 -47.3688 -46.653 143.397 57.0855 -32.6148 -3.50283 -338.434 GPRESSURE: 32400 55.5386 -101.392 -20.8188 -22.6297 142.943 88.3745 -37.6506 38.9218 -306.97 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 32400 1778.0721 10501.5538 13591.6268 119.2162 -243340.7824 11800.7410 86.7651 0.0000 18988.4812 -186474.3262 109.1271 -205462.8074 -186340.2921 109.1271 -72.3255 -36.1627 765021.4827 -72.3255 -36.1627 PRESSURE: 32440 80.1081 -8.44113 -183.684 5.7905 58.5048 139.212 -149.355 76.4633 -24.2416 GPRESSURE: 32440 109.912 -25.0033 -145.719 86.1356 111.867 129.77 -172.279 87.141 -14.98 PRESSAVG: 32440 -51.5256 -34.1743 -48.8108 -16.0703 38.9974 135.142 -24.3802 59.6838 12.1506 GPRESSAVG: 32440 -48.0074 -32.3198 -51.3472 -10.6127 38.2124 135.988 -28.6402 53.9057 9.88553 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 32440 CPU: 190.459, 0.00572269/step Wall: 190.459, 0.00572268/step, 0.000890195 hours remaining, 241.523438 MB of memory in use. ENERGY: 32440 1793.2215 10481.6720 13590.0416 113.4003 -243509.7811 11946.0889 85.8771 0.0000 19084.9632 -186414.5165 109.6815 -205499.4797 -186278.2447 109.2884 38.1237 68.9328 764910.3003 -0.1259 0.0302 PRESSURE: 32480 -251.095 90.8688 -71.6814 51.5703 -149.244 74.9645 -8.9945 35.6549 -127.549 GPRESSURE: 32480 -207.832 121.911 -78.2352 49.3802 -142.772 81.5601 -25.0024 25.7888 -73.2653 PRESSAVG: 32480 12.6162 -35.9698 -69.3344 -47.2762 24.7241 121.298 -14.9741 71.6267 -5.62643 GPRESSAVG: 32480 12.2626 -37.8451 -70.3902 -51.7936 25.931 120.954 -15.0192 68.1739 -6.00694 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 32480 CPU: 190.689, 0.00576793/step Wall: 190.689, 0.00576793/step, 0.000833145 hours remaining, 241.523438 MB of memory in use. ENERGY: 32480 1744.8600 10464.3378 13583.9911 116.4027 -243253.2685 11792.7861 84.1785 0.0000 19058.9609 -186407.7515 109.5321 -205466.7124 -186272.2074 109.3465 -175.9628 -141.2899 765436.2624 10.5713 10.7289 PRESSURE: 32520 -305.974 -58.6576 -138.292 -107.597 -88.8623 -89.3667 -78.8806 -120.015 34.7374 GPRESSURE: 32520 -320.522 -14.2236 -129.088 -120.524 7.65805 -88.6999 -44.8421 -53.3352 49.7154 PRESSAVG: 32520 -125.46 25.6391 -84.914 -24.0063 149.946 -1.16319 -29.1197 -41.3912 -5.35561 GPRESSAVG: 32520 -122.336 27.2267 -82.5571 -21.8122 148.46 1.96741 -26.9254 -39.9698 -6.47938 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 32520 CPU: 190.92, 0.00575897/step Wall: 190.92, 0.00575897/step, 0.000767862 hours remaining, 241.523438 MB of memory in use. ENERGY: 32520 1747.0660 10499.0696 13591.3580 117.6016 -243226.9192 11690.4346 82.2982 0.0000 19086.7558 -186412.3354 109.6918 -205499.0912 -186277.6341 109.6835 -120.0329 -87.7162 765540.0577 6.3768 6.5481 PRESSURE: 32560 18.7031 -39.1546 -65.9633 -81.442 78.9412 65.0845 9.53041 107.075 190.764 GPRESSURE: 32560 69.9921 -46.9828 -46.1296 -115.145 87.0864 93.6445 46.4162 123.631 225.176 PRESSAVG: 32560 -38.9087 -12.0223 -198.897 -57.9309 47.2653 45.5778 -128.241 60.1303 29.1913 GPRESSAVG: 32560 -42.3285 -11.7542 -200.057 -60.3262 48.9171 47.1633 -127.222 60.6139 30.693 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 32560 CPU: 191.148, 0.00571481/step Wall: 191.148, 0.00571481/step, 0.000698476 hours remaining, 241.523438 MB of memory in use. ENERGY: 32560 1751.3050 10458.8055 13597.0151 117.8816 -243372.0817 11937.8791 87.3182 0.0000 19060.3215 -186361.5556 109.5399 -205421.8772 -186225.8829 109.7323 96.1362 127.4182 765498.1901 12.5160 12.4272 PRESSURE: 32600 -136.003 -65.871 -186.503 -95.1452 -170.221 94.8519 -148.456 144.903 3.55617 GPRESSURE: 32600 -76.6658 -86.8184 -157.16 -55.6159 -124.443 79.4641 -158.444 110.745 -8.14882 PRESSAVG: 32600 -31.2702 -4.70219 -172.939 -38.627 41.0516 -9.91712 -108.543 38.2515 2.22291 GPRESSAVG: 32600 -30.6001 -3.33862 -177.056 -37.7361 42.8004 -8.41683 -110.634 36.8356 -0.060737 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 32600 CPU: 191.377, 0.00571734/step Wall: 191.377, 0.00571734/step, 0.00063526 hours remaining, 241.484375 MB of memory in use. ENERGY: 32600 1760.6499 10449.2321 13620.1287 124.3324 -243140.6767 11751.2846 88.5839 0.0000 19022.1268 -186324.3382 109.3204 -205346.4651 -186187.6571 109.4106 -100.8892 -69.7525 765505.2023 4.0014 4.0465 PRESSURE: 32640 103.437 -144.879 27.8116 -152.977 36.5636 -114.27 19.4303 -43.9531 16.7367 GPRESSURE: 32640 82.3554 -186.499 67.1252 -111.157 70.3097 -100.33 -114.245 -65.0976 111.81 PRESSAVG: 32640 -36.3151 -12.6006 -73.56 -31.3266 32.4124 -70.8613 -62.3916 -16.861 39.226 GPRESSAVG: 32640 -35.2182 -12.4464 -67.5279 -27.775 29.5768 -71.04 -61.5769 -12.9449 41.33 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 32640 CPU: 191.606, 0.00571962/step Wall: 191.606, 0.00571962/step, 0.000571962 hours remaining, 241.484375 MB of memory in use. ENERGY: 32640 1707.3027 10533.0382 13619.9857 119.6205 -243436.8820 11967.2961 83.5293 0.0000 19141.4520 -186264.6575 110.0062 -205406.1096 -186128.3216 109.9180 52.2458 88.1583 764943.4406 11.7744 11.8962 PRESSURE: 32680 -288.487 -38.9058 -48.9251 -33.456 28.1017 -61.8928 -90.7122 4.91569 216.985 GPRESSURE: 32680 -190.491 -28.1518 -105.679 -87.2776 50.8288 -78.3922 39.1853 75.9478 189.207 PRESSAVG: 32680 -83.5261 -47.4308 -32.5972 -49.0439 60.6053 -52.4828 -61.4889 19.4974 -6.91243 GPRESSAVG: 32680 -83.2118 -50.4568 -35.4169 -49.6317 60.9425 -56.7412 -55.6011 19.1357 -6.99267 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 32680 CPU: 191.833, 0.00569069/step Wall: 191.833, 0.00569069/step, 0.000505839 hours remaining, 241.484375 MB of memory in use. ENERGY: 32680 1733.9568 10497.3273 13611.6451 109.4828 -243335.0378 11797.6646 83.3608 0.0000 19252.7344 -186248.8659 110.6457 -205501.6004 -186113.7763 110.0726 -14.4667 16.5148 764878.4296 -9.9444 -9.7540 PRESSURE: 32720 -16.6721 -60.1331 83.0326 -26.7247 -100.067 -69.0136 47.4384 -22.3315 62.6797 GPRESSURE: 32720 1.68897 -89.6833 122.093 -14.7355 -50.4083 -44.8829 -7.75236 -69.5835 96.7763 PRESSAVG: 32720 53.343 -26.7503 -0.401192 -6.31589 -38.5589 32.5439 -43.1612 87.2326 10.2553 GPRESSAVG: 32720 48.6575 -28.5168 -1.66499 -5.49476 -37.7414 37.7486 -49.7197 84.1992 13.7683 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 32720 CPU: 192.059, 0.00564945/step Wall: 192.059, 0.00564945/step, 0.000439401 hours remaining, 241.484375 MB of memory in use. ENERGY: 32720 1737.0660 10537.5229 13600.1616 118.5876 -243326.8494 11930.1233 86.8286 0.0000 19068.7204 -186247.8389 109.5882 -205316.5593 -186114.5501 110.0666 -18.0197 16.0190 764885.7146 8.3465 8.2282 PRESSURE: 32760 -257.42 -168.398 -124.864 -132.636 23.1368 -24.5665 -143.81 -12.7309 -97.6673 GPRESSURE: 32760 -165.839 -174.008 -68.3756 -103.488 12.5236 31.7781 -78.0952 -34.7594 -72.6118 PRESSAVG: 32760 22.7219 -40.1916 -22.571 -6.08821 16.145 36.5501 -51.6778 72.4433 -0.653344 GPRESSAVG: 32760 22.639 -40.4027 -23.2391 -3.42078 18.4458 31.1376 -46.5521 73.4782 -2.34644 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 32760 CPU: 192.288, 0.00571314/step Wall: 192.288, 0.00571314/step, 0.000380876 hours remaining, 241.484375 MB of memory in use. ENERGY: 32760 1762.4708 10559.5240 13585.6777 125.1671 -243259.9857 11775.2959 89.0224 0.0000 19150.1037 -186212.7240 110.0559 -205362.8277 -186076.4173 110.0421 -110.6502 -75.3089 764862.0505 12.7379 12.9128 PRESSURE: 32800 -133.198 -21.3921 -27.962 12.3064 -86.6086 96.8627 -4.40581 69.3304 20.3911 GPRESSURE: 32800 -118.188 -9.6491 -7.43758 36.7052 -47.2746 86.2585 -23.8897 88.1279 47.5221 PRESSAVG: 32800 -52.8787 -26.3039 -67.1802 15.9137 33.839 51.1706 -60.9095 42.7451 -0.819409 GPRESSAVG: 32800 -48.8682 -26.1504 -59.7993 14.1303 28.7769 49.9196 -65.4824 42.5533 -1.28643 TIMING: 32800 CPU: 192.518, 0.00575987/step Wall: 192.518, 0.00575987/step, 0.000319993 hours remaining, 241.722656 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: 32800 1745.9066 10567.7508 13601.0176 115.5466 -243164.1799 11707.5724 89.3319 0.0000 19118.7815 -186218.2725 109.8759 -205337.0540 -186083.8978 110.1065 -66.4719 -39.3134 765037.3631 -6.6197 -7.1259 PRESSURE: 32840 -128.38 75.6187 -137.613 85.8711 -17.769 161.86 -94.3103 93.924 380.927 GPRESSURE: 32840 -85.5109 104.242 -133.653 101.198 45.2946 153.13 -103.801 60.3578 381.173 PRESSAVG: 32840 -44.4544 10.4485 -111.712 30.8572 13.3762 57.6838 -79.5543 9.85227 29.0995 GPRESSAVG: 32840 -47.9392 17.7488 -116.021 25.8628 18.7519 55.0452 -78.0413 12.2608 28.9872 TIMING: 32840 CPU: 192.747, 0.00572279/step Wall: 192.747, 0.00572279/step, 0.000254346 hours remaining, 241.722656 MB of memory in use. ENERGY: 32840 1755.4223 10634.3591 13606.9130 114.9028 -243240.1189 11761.4985 85.5992 0.0000 19087.0455 -186194.3786 109.6935 -205281.4241 -186063.0849 110.1784 78.2593 113.6524 764622.6276 -0.6596 -0.0667 PRESSURE: 32880 -123.875 -10.7294 -88.6875 -20.4936 -107.749 -43.1257 -35.8424 -97.9605 -178.936 GPRESSURE: 32880 -105.012 -89.7467 -52.3086 8.39842 -115.815 -0.0249121 -95.2347 -164.654 -105.059 PRESSAVG: 32880 -45.9092 -32.3958 -95.2033 -31.669 81.7212 78.8515 -50.4966 17.9558 -17.2756 GPRESSAVG: 32880 -41.2967 -39.2265 -96.0018 -33.6849 76.5656 84.0895 -49.8043 13.0697 -18.1299 TIMING: 32880 CPU: 192.976, 0.00573234/step Wall: 192.976, 0.00573235/step, 0.000191078 hours remaining, 241.722656 MB of memory in use. ENERGY: 32880 1759.8668 10573.4726 13606.8094 123.9359 -243209.7110 11759.7128 85.2581 0.0000 19202.9024 -186097.7532 110.3593 -205300.6556 -185961.3744 110.2426 -136.8532 -108.6286 764686.6126 6.1788 5.7130 PRESSURE: 32920 32.797 -69.7495 -248.161 -90.9378 71.9861 74.011 -177.798 57.4387 130.106 GPRESSURE: 32920 78.4749 -23.9573 -268.42 -126.466 143.27 53.4722 -154.337 91.851 112.623 PRESSAVG: 32920 13.3161 -13.1969 -139.359 -31.8874 14.3579 31.742 -69.6693 -4.26924 20.4205 GPRESSAVG: 32920 8.27255 -12.6887 -137.919 -27.3593 21.3855 31.0864 -70.671 -4.64676 18.9618 TIMING: 32920 CPU: 193.208, 0.00578418/step Wall: 193.208, 0.00578418/step, 0.000128537 hours remaining, 241.722656 MB of memory in use. ENERGY: 32920 1718.9987 10543.2070 13584.7651 124.7685 -243156.2227 11795.4040 84.6328 0.0000 19229.3714 -186075.0752 110.5115 -205304.4466 -185938.3803 110.5010 78.2965 111.4559 764396.9284 16.0315 16.2066 PRESSURE: 32960 -170.597 105.011 -42.8554 70.4155 -25.8457 113.69 12.6283 120.685 -42.3545 GPRESSURE: 32960 -125.678 65.3675 4.75421 32.1978 -21.8876 120.781 -66.9674 107.833 3.54896 PRESSAVG: 32960 -27.2713 32.5309 -82.9127 6.38203 15.0227 87.2453 -25.3967 88.594 16.3329 GPRESSAVG: 32960 -23.7691 34.867 -83.4284 7.50227 9.60977 91.6484 -29.1002 88.0873 18.1669 TIMING: 32960 CPU: 193.435, 0.00568596/step Wall: 193.435, 0.00568596/step, 6.31774e-05 hours remaining, 241.722656 MB of memory in use. ENERGY: 32960 1771.0232 10576.1601 13611.2010 121.1777 -242959.3425 11638.5596 84.7817 0.0000 19087.1167 -186069.3226 109.6939 -205156.4393 -185936.8978 110.4761 -79.5990 -48.0056 764277.8729 1.3615 1.3359 PRESSURE: 33000 -62.3025 48.666 -12.6035 21.5978 -131.919 144.689 26.7045 185.089 -95.4684 GPRESSURE: 33000 -32.4843 56.2643 -31.2781 60.8485 -93.7393 163.532 -12.711 189.305 -72.5476 PRESSAVG: 33000 -83.015 13.2718 -39.8043 -19.9882 42.0238 3.31328 10.1704 26.0578 -4.35914 GPRESSAVG: 33000 -86.3626 11.9237 -40.6927 -24.7496 45.3293 -1.87642 15.7956 33.9192 -4.23171 TIMING: 33000 CPU: 193.669, 0.00585226/step Wall: 193.669, 0.00585225/step, 0 hours remaining, 241.726562 MB of memory in use. ENERGY: 33000 1777.9621 10485.9251 13603.3048 112.2383 -243178.3928 11766.5649 87.0581 0.0000 19304.2457 -186041.0938 110.9418 -205345.3395 -185905.0459 110.6170 -96.5633 -66.2571 764589.4149 -15.1168 -15.0884 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 33000 WRITING COORDINATES TO RESTART FILE AT STEP 33000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 33000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 114 TCL: Setting parameter langevinpistontemp to 114 TCL: Running for 600 steps PRESSURE: 33000 -59.7988 46.5564 -13.7672 19.4882 -129.575 144.678 25.5408 185.078 -96.2222 GPRESSURE: 33000 -32.4385 56.2388 -31.1717 60.823 -93.9757 163.302 -12.6047 189.074 -72.3049 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 33000 1777.9621 10485.9251 13603.3048 112.2383 -243178.3930 11766.5650 87.0581 0.0000 19303.7502 -186041.5894 110.9389 -205345.3396 -185906.7299 110.9389 -95.1988 -66.2397 764589.4149 -95.1988 -66.2397 PRESSURE: 33040 15.5204 -71.9089 -102.064 -81.3624 9.09036 -26.4501 -72.4768 25.9192 126.463 GPRESSURE: 33040 72.0948 -104.481 -124.941 -9.08535 40.2434 -8.92718 16.5805 -14.1502 151.168 PRESSAVG: 33040 -23.2465 18.7238 -103.467 -1.47162 23.5524 81.9394 -72.7405 130.576 -10.1705 GPRESSAVG: 33040 -18.2575 18.1998 -103.889 1.73306 18.9086 87.9899 -74.2536 125.354 -10.0233 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33040 CPU: 193.958, 0.00581351/step Wall: 193.958, 0.00581351/step, 0.000904324 hours remaining, 241.730469 MB of memory in use. ENERGY: 33040 1732.0624 10610.7610 13613.1867 114.7964 -243444.6718 12024.4250 86.3009 0.0000 19234.2253 -186028.9141 110.5394 -205263.1394 -185897.0526 110.7638 50.3579 87.8354 764379.6664 -3.2882 -3.1240 PRESSURE: 33080 -82.8109 22.1099 2.9797 45.9736 53.4944 93.4278 30.5031 142.088 124.362 GPRESSURE: 33080 -27.3843 75.7487 -5.64863 -2.83818 95.7144 87.9697 -12.5221 121.537 109.974 PRESSAVG: 33080 -85.1069 13.5591 -78.1973 18.6706 64.0438 -35.4683 -53.1619 16.0733 3.74599 GPRESSAVG: 33080 -85.3183 14.1324 -73.7753 19.1242 66.7087 -37.9946 -60.8231 10.5939 0.132488 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33080 CPU: 194.19, 0.00580015/step Wall: 194.19, 0.00580016/step, 0.0008378 hours remaining, 241.730469 MB of memory in use. ENERGY: 33080 1753.2201 10573.8820 13600.4453 115.6650 -243146.2986 11773.3877 86.9680 0.0000 19274.7966 -185967.9340 110.7725 -205242.7305 -185833.7514 110.5946 31.6820 59.4346 765154.1670 -5.7724 -6.1590 PRESSURE: 33120 33.1127 -122.714 -256.16 -81.2526 -204.072 147.739 -206.098 182.715 156.275 GPRESSURE: 33120 40.0781 -80.899 -243.984 -91.3189 -140.271 134.453 -228.976 184.696 188.86 PRESSAVG: 33120 -13.3462 -47.3729 -136.351 -14.3397 24.8804 15.6464 -91.7909 60.6779 -30.8429 GPRESSAVG: 33120 -12.7135 -41.7353 -139.228 -17.6525 21.6469 16.8208 -81.0982 62.7784 -27.9136 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33120 CPU: 194.422, 0.0057832/step Wall: 194.422, 0.0057832/step, 0.000771093 hours remaining, 241.730469 MB of memory in use. ENERGY: 33120 1760.8551 10555.1846 13602.3841 115.4639 -243203.9599 11800.6690 87.5731 0.0000 19335.4829 -185946.3472 111.1213 -205281.8301 -185809.6323 110.9245 -4.8948 29.5556 764832.9625 -6.4362 -6.3267 PRESSURE: 33160 41.8316 -115.545 -175.221 -90.6134 -185.733 100.506 -112.64 107.339 -173.87 GPRESSURE: 33160 30.9346 -126.91 -121.984 -58.1599 -125.232 77.3562 -65.7283 56.928 -132.377 PRESSAVG: 33160 12.2009 -27.8984 -87.3308 10.6572 -30.8266 110.663 -33.6892 136.266 15.6293 GPRESSAVG: 33160 9.37918 -35.8866 -89.3658 12.7162 -29.0673 103.409 -35.5583 142.19 17.1379 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33160 CPU: 194.649, 0.00569513/step Wall: 194.649, 0.00569513/step, 0.000696071 hours remaining, 241.730469 MB of memory in use. ENERGY: 33160 1762.0892 10638.0001 13622.3707 117.4161 -242873.1163 11470.7235 83.0047 0.0000 19285.2005 -185894.3117 110.8323 -205179.5121 -185756.9549 111.2804 -105.9239 -75.5582 765059.2708 -0.9988 -0.8501 PRESSURE: 33200 -23.8281 -18.2593 -161.094 -40.1747 -63.4729 121.362 -104.61 58.6458 -18.6933 GPRESSURE: 33200 16.9128 -6.83333 -130.604 -84.5069 -40.8699 132.754 -30.6597 54.2999 22.2049 PRESSAVG: 33200 14.1753 -67.1235 -93.8536 -66.79 -45.683 44.5244 -32.5713 15.1571 -3.44916 GPRESSAVG: 33200 12.7409 -61.8544 -89.8546 -65.5185 -46.9937 52.3556 -40.7078 9.78749 -0.736551 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33200 CPU: 194.876, 0.00567513/step Wall: 194.876, 0.00567513/step, 0.00063057 hours remaining, 241.730469 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: 33200 1752.5093 10610.7870 13634.3733 103.6252 -243157.0764 11841.7153 90.6794 0.0000 19268.8766 -185854.5103 110.7385 -205123.3869 -185719.0633 111.1004 -35.3314 -0.5841 764428.2336 -11.6523 -11.6631 PRESSURE: 33240 74.3781 97.7846 4.2262 28.2242 -196.324 201.337 92.1758 92.2091 -49.4641 GPRESSURE: 33240 53.0891 67.5801 -0.0909092 -39.302 -120.195 220.746 59.2029 32.7586 -1.08131 PRESSAVG: 33240 47.1855 2.00089 -141.362 -44.7903 -65.4205 168.664 -70.7306 74.9274 -23.6318 GPRESSAVG: 33240 50.2431 -5.61046 -145.431 -44.0149 -63.7362 162.546 -63.4961 77.2242 -27.6173 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33240 CPU: 195.104, 0.00569602/step Wall: 195.104, 0.00569602/step, 0.000569602 hours remaining, 241.730469 MB of memory in use. ENERGY: 33240 1765.4123 10529.9266 13625.3920 116.1573 -243069.7563 11734.3617 90.3896 0.0000 19396.0296 -185812.0873 111.4692 -205208.1169 -185676.1514 111.3652 -57.1367 -22.7289 764685.7412 -13.9556 -13.7035 PRESSURE: 33280 -15.1913 -61.9841 -261.591 -92.265 180.025 95.1622 -186.855 29.7528 -101.865 GPRESSURE: 33280 79.8132 4.17799 -216.173 -134.149 131.546 88.0032 -159.402 98.4962 -57.9193 PRESSAVG: 33280 -55.6205 65.7968 -125.047 8.68681 80.0218 116.769 -43.8917 32.5452 -14.8819 GPRESSAVG: 33280 -57.3615 74.0917 -127.719 7.48302 77.1801 123.638 -40.5238 38.2304 -10.8048 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33280 CPU: 195.332, 0.00568905/step Wall: 195.332, 0.00568905/step, 0.000505693 hours remaining, 241.691406 MB of memory in use. ENERGY: 33280 1763.0027 10570.6486 13623.6406 114.2161 -243138.9483 11800.1497 90.2359 0.0000 19393.2411 -185783.8138 111.4532 -205177.0549 -185645.1869 111.3221 20.9896 51.1467 764297.3294 3.1731 3.0046 PRESSURE: 33320 104.755 39.6839 -43.3311 52.5003 -107.882 16.7637 7.3303 -38.3645 -78.5534 GPRESSURE: 33320 114 19.3033 -56.8103 12.3232 -4.46418 -12.8208 29.4367 15.7217 -89.7141 PRESSAVG: 33320 51.9759 -43.2433 -83.7091 -49.6587 -5.87567 86.4103 -21.431 20.7983 20.5363 GPRESSAVG: 33320 52.9162 -43.2637 -81.9875 -56.8456 -4.32654 79.8196 -24.3892 12.5466 17.7737 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33320 CPU: 195.56, 0.00570373/step Wall: 195.56, 0.00570373/step, 0.000443623 hours remaining, 241.691406 MB of memory in use. ENERGY: 33320 1794.9943 10629.1078 13623.7542 116.0193 -243144.8924 11802.8213 85.1571 0.0000 19315.8346 -185777.2040 111.0084 -205093.0386 -185645.1374 111.3734 -27.2267 6.6072 764342.6662 22.2122 22.1211 PRESSURE: 33360 -103.265 -131.07 -54.7904 -80.1533 298.704 99.4203 -41.6661 135.674 -30.1566 GPRESSURE: 33360 -13.8088 -122.066 -83.5366 -69.7506 260.052 99.093 -122.77 130.505 14.2339 PRESSAVG: 33360 12.3988 9.40587 -75.1074 42.9239 37.5379 60.7706 -45.802 53.6785 31.8801 GPRESSAVG: 33360 13.5636 3.90571 -71.9689 52.0331 36.6747 60.2033 -49.2664 59.6309 30.9754 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33360 CPU: 195.789, 0.00573816/step Wall: 195.789, 0.00573816/step, 0.000382544 hours remaining, 241.730469 MB of memory in use. ENERGY: 33360 1750.3907 10689.1098 13625.9470 112.5706 -243325.1111 11890.6405 87.6719 0.0000 19404.2402 -185764.5405 111.5164 -205168.7806 -185625.9771 111.4200 55.0942 86.8256 764062.2299 27.2723 27.0712 PRESSURE: 33400 138.301 -67.8483 -56.1296 -7.61473 -335.01 -39.793 -77.8171 53.9931 -12.5566 GPRESSURE: 33400 111.406 -35.6751 -68.9924 -72.8273 -255.482 -64.6669 -41.2309 66.646 39.0979 PRESSAVG: 33400 -23.8576 -115.054 -76.8172 -57.9206 73.2227 -29.1071 -84.0952 41.373 -37.642 GPRESSAVG: 33400 -24.0454 -117.682 -77.5088 -52.8496 73.2432 -23.7528 -78.2581 36.6833 -37.0531 TIMING: 33400 CPU: 196.016, 0.00566137/step Wall: 196.016, 0.00566137/step, 0.00031452 hours remaining, 241.730469 MB of memory in use. ENERGY: 33400 1761.5111 10591.6716 13631.4735 120.3207 -243243.8593 11847.0704 89.1036 0.0000 19446.4160 -185756.2926 111.7588 -205202.7086 -185618.2190 111.6836 -69.7553 -34.9927 764334.6873 3.9077 4.0482 PRESSURE: 33440 -319.015 -35.9578 -0.221474 11.0751 76.2792 -42.4443 -16.6281 61.1216 -158.027 GPRESSURE: 33440 -296.079 19.0852 -4.64484 46.6792 103.134 -58.7641 -48.9562 87.1183 -112.242 PRESSAVG: 33440 -61.4128 -48.3647 -7.07464 8.8763 26.5307 -10.266 -29.2715 93.4263 19.6107 GPRESSAVG: 33440 -67.3007 -38.4688 -8.49538 0.847043 31.3053 -16.6098 -29.2545 96.9803 20.146 TIMING: 33440 CPU: 196.244, 0.00569563/step Wall: 196.244, 0.00569563/step, 0.000253139 hours remaining, 241.730469 MB of memory in use. ENERGY: 33440 1804.1625 10559.5794 13621.0168 121.0181 -243022.5155 11676.9640 93.2693 0.0000 19421.4510 -185725.0543 111.6153 -205146.5053 -185586.2179 111.5798 -133.5876 -101.7291 764385.0390 -5.0905 -5.2831 PRESSURE: 33480 -78.3768 -27.1175 -78.6189 -20.1183 92.8097 136.394 -72.6812 198.792 83.0281 GPRESSURE: 33480 -37.4607 -162.948 -74.4851 -42.4684 121.525 111.159 -58.0074 174.463 118.461 PRESSAVG: 33480 -36.8955 -36.7896 -71.0659 -8.77029 72.8074 68.1423 -81.3562 152.94 5.66966 GPRESSAVG: 33480 -31.4503 -44.5068 -64.8887 -3.33053 69.7942 73.5512 -85.3431 148.886 4.5743 TIMING: 33480 CPU: 196.469, 0.00563075/step Wall: 196.469, 0.00563075/step, 0.000187692 hours remaining, 241.730469 MB of memory in use. ENERGY: 33480 1740.0537 10655.3150 13602.0414 109.8945 -243184.0739 11848.4313 90.0088 0.0000 19387.7374 -185750.5918 111.4216 -205138.3291 -185614.6827 111.7258 32.4870 67.5083 764353.8271 13.8605 14.3061 PRESSURE: 33520 19.722 109.388 -169.439 62.9297 -19.1296 -31.9287 -136.015 -7.327 -77.1717 GPRESSURE: 33520 64.7038 196.089 -207.521 89.4249 14.5902 -55.0833 -147.811 -24.4921 -64.1419 PRESSAVG: 33520 -68.6704 2.43211 -59.4219 -17.3555 47.8285 13.426 -40.796 54.7241 -1.78491 GPRESSAVG: 33520 -71.652 2.56568 -63.5602 -22.6149 50.9113 12.1027 -38.0204 60.3221 -2.58425 TIMING: 33520 CPU: 196.697, 0.00569214/step Wall: 196.697, 0.00569214/step, 0.000126492 hours remaining, 241.773438 MB of memory in use. ENERGY: 33520 1734.3658 10589.7671 13603.8494 112.3594 -243137.6132 11814.5906 85.5367 0.0000 19495.7819 -185701.3624 112.0425 -205197.1443 -185562.5806 111.5424 -25.5264 5.0507 764118.5327 -7.5423 -7.7750 PRESSURE: 33560 -225.981 84.3779 -23.1297 14.0378 -74.4305 90.4373 -3.56826 90.5207 -109.036 GPRESSURE: 33560 -191.565 38.6207 -15.6232 -8.79888 -27.0506 107.125 10.4567 97.1549 -82.7248 PRESSAVG: 33560 -77.0243 51.5944 -85.9481 -10.9119 31.8599 40.4682 -52.1939 51.1379 -14.0102 GPRESSAVG: 33560 -73.1124 57.5782 -86.358 -13.8385 26.9502 40.3772 -52.8307 50.7375 -12.881 TIMING: 33560 CPU: 196.929, 0.00581205/step Wall: 196.929, 0.00581206/step, 6.45784e-05 hours remaining, 241.773438 MB of memory in use. ENERGY: 33560 1793.6257 10639.5020 13584.8810 108.6449 -242898.7491 11528.1651 87.6539 0.0000 19457.7488 -185698.5278 111.8239 -205156.2766 -185560.5652 111.7705 -136.4825 -100.4468 764692.9595 -19.7248 -19.6811 PRESSURE: 33600 7.79634 26.0386 6.70038 -16.5001 126.933 -69.4553 5.68459 -72.6258 67.7325 GPRESSURE: 33600 91.3338 24.4607 -3.39693 30.8912 156.972 -91.469 -13.3797 -92.0761 58.5686 PRESSAVG: 33600 2.0123 45.4531 -23.5373 -12.9254 70.0804 49.8408 -19.7547 42.0386 -12.6716 GPRESSAVG: 33600 -0.571661 45.8203 -24.5674 -12.8634 72.0427 47.3616 -20.3264 39.0892 -13.3834 TIMING: 33600 CPU: 197.158, 0.00571833/step Wall: 197.158, 0.00571833/step, 0 hours remaining, 241.773438 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: 33600 1760.3650 10592.4420 13579.6997 115.1596 -243336.7719 11968.8972 90.4908 0.0000 19505.8885 -185723.8291 112.1006 -205229.7176 -185587.2706 111.7671 67.4874 102.2916 763723.2453 19.8070 19.3625 TCL: Setting parameter langevintemp to 115 TCL: Setting parameter langevinpistontemp to 115 TCL: Running for 600 steps PRESSURE: 33600 9.14043 26.8774 8.27532 -15.6613 129.045 -68.9586 7.25948 -72.1295 67.0248 GPRESSURE: 33600 91.1451 24.6621 -3.23341 31.0926 157.088 -91.5522 -13.2162 -92.1598 58.463 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 33600 1760.3650 10592.4420 13579.6997 115.1596 -243336.7712 11968.8972 90.4908 0.0000 19505.3939 -185724.3229 112.0978 -205229.7169 -185586.6045 112.0978 68.4033 102.2322 763723.2453 68.4033 102.2322 PRESSURE: 33640 68.4104 56.2979 -59.7816 44.1463 177.593 124.485 -47.6442 113.971 121.594 GPRESSURE: 33640 87.9786 34.744 -41.6156 6.73398 209.626 169.155 -40.0203 131.778 147.736 PRESSAVG: 33640 28.0414 -12.0299 -57.1823 -36.7925 -18.4017 72.9406 -48.62 62.0694 -14.0692 GPRESSAVG: 33640 28.9068 -11.7695 -56.4565 -31.4678 -19.099 71.7928 -45.4512 63.3753 -14.8755 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33640 CPU: 197.4, 0.00573804/step Wall: 197.4, 0.00573803/step, 0.000892582 hours remaining, 241.773438 MB of memory in use. ENERGY: 33640 1766.7658 10628.8900 13615.2575 116.8309 -243278.9664 11874.3674 88.2550 0.0000 19449.6040 -185738.9958 111.7771 -205188.5998 -185601.2812 111.7808 122.5324 148.4469 763990.2039 -1.4765 -1.6892 PRESSURE: 33680 -248.993 -58.996 -65.8388 -33.1942 -288.731 48.662 -71.1756 34.0365 -137.628 GPRESSURE: 33680 -213.931 -41.7675 -80.6594 -6.95967 -238.726 11.0031 -65.4728 94.0224 -118.877 PRESSAVG: 33680 -25.3733 -31.6166 -48.2819 -25.8961 28.1392 54.5431 -46.116 40.0699 -15.7963 GPRESSAVG: 33680 -25.3906 -37.0423 -51.391 -27.8108 27.7999 56.915 -45.1647 38.5544 -15.4412 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33680 CPU: 197.63, 0.00574379/step Wall: 197.63, 0.00574379/step, 0.000829659 hours remaining, 241.773438 MB of memory in use. ENERGY: 33680 1767.0619 10675.1922 13566.0155 115.0964 -243079.8934 11700.4871 86.2743 0.0000 19442.2084 -185727.5577 111.7346 -205169.7661 -185587.4943 111.6527 -225.1173 -190.5115 764385.7748 -4.3434 -4.3440 PRESSURE: 33720 119.326 43.4097 -7.72188 103.604 158.867 86.3766 -10.7411 82.7141 69.6932 GPRESSURE: 33720 135.545 5.62938 -19.0936 122.556 164.147 52.2542 -68.2828 52.5943 142.986 PRESSAVG: 33720 -12.8964 -17.4402 -72.5634 24.0732 37.3561 52.4027 -83.8423 50.8022 13.3442 GPRESSAVG: 33720 -12.6692 -13.7902 -68.9106 24.5231 33.4319 53.8124 -88.7675 45.5168 17.1512 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33720 CPU: 197.859, 0.00574476/step Wall: 197.859, 0.00574476/step, 0.000765968 hours remaining, 241.773438 MB of memory in use. ENERGY: 33720 1771.0705 10609.3805 13610.3126 117.3839 -243088.5656 11828.5253 88.2971 0.0000 19372.4839 -185691.1118 111.3339 -205063.5957 -185554.9836 111.7093 115.9622 147.5592 764460.7845 12.6013 12.6379 PRESSURE: 33760 46.4122 10.8092 -103.92 76.955 -3.40188 -51.1494 -54.55 -54.4834 -157.476 GPRESSURE: 33760 139.299 14.1108 -136.358 9.61409 24.5781 -83.9999 -87.3161 -22.478 -170.531 PRESSAVG: 33760 -15.8788 -68.531 -42.7294 -1.14092 21.1992 -1.74127 -20.5432 -14.5276 -8.00542 GPRESSAVG: 33760 -17.0364 -69.3791 -40.7542 -3.97867 22.6401 -4.28688 -19.6394 -7.80238 -8.47642 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33760 CPU: 198.089, 0.00574626/step Wall: 198.089, 0.00574626/step, 0.000702321 hours remaining, 241.773438 MB of memory in use. ENERGY: 33760 1766.1942 10619.2392 13589.1169 114.4273 -243206.7937 11883.6430 91.6140 0.0000 19469.5018 -185673.0572 111.8915 -205142.5591 -185532.1861 111.4382 -38.1554 -2.2180 764564.2073 -0.8950 -0.9576 PRESSURE: 33800 -120.374 15.092 -173.992 48.2518 -71.798 -25.3714 -113.813 10.9716 158.227 GPRESSURE: 33800 -93.0265 -25.1512 -173.47 -2.90267 -7.12249 -27.038 -94.4968 79.1596 157.234 PRESSAVG: 33800 41.6703 -37.637 -138.37 15.7737 -22.2405 19.2691 -81.669 31.17 16.4309 GPRESSAVG: 33800 42.1729 -34.198 -140.724 17.8709 -23.0865 20.6672 -81.0561 29.9898 15.8257 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33800 CPU: 198.317, 0.00568238/step Wall: 198.317, 0.00568238/step, 0.000631376 hours remaining, 241.773438 MB of memory in use. ENERGY: 33800 1782.0070 10658.6665 13600.2936 115.4518 -243127.5630 11706.4432 87.7047 0.0000 19507.4769 -185669.5193 112.1097 -205176.9962 -185531.7550 111.8758 -11.3152 19.0284 764786.6916 11.9536 11.6373 PRESSURE: 33840 6.07633 -25.9198 -68.8982 -36.2672 61.0619 42.8189 20.9721 88.5203 -3.85002 GPRESSURE: 33840 40.3659 57.9616 -112.263 68.1344 69.8342 16.5257 -12.7661 57.2855 38.156 PRESSAVG: 33840 7.70046 -48.9817 -110.74 -38.7803 -47.5346 -20.4203 -37.2279 29.4526 9.6198 GPRESSAVG: 33840 6.44598 -54.5424 -108.36 -40.2751 -43.1978 -21.0677 -40.7678 29.8222 6.36588 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33840 CPU: 198.544, 0.00567564/step Wall: 198.544, 0.00567564/step, 0.000567564 hours remaining, 241.773438 MB of memory in use. ENERGY: 33840 1750.9705 10628.7293 13628.5401 105.6721 -243016.7964 11652.2903 85.8793 0.0000 19484.8140 -185679.9008 111.9795 -205164.7148 -185543.8517 111.8856 21.0961 49.4520 764012.9234 -10.0714 -10.1287 PRESSURE: 33880 129.466 116.362 -102.79 94.885 95.6892 -15.378 -22.9622 52.0588 26.8137 GPRESSURE: 33880 118.366 20.8029 -131.44 84.5545 175.263 -2.25661 -8.65989 126.56 64.5586 PRESSAVG: 33880 -17.6421 -4.47397 -38.5499 -19.919 32.096 0.775392 48.6387 61.2568 0.428509 GPRESSAVG: 33880 -14.9871 -2.8468 -38.0487 -15.1091 29.2528 2.20323 52.9329 65.1396 0.680731 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33880 CPU: 198.772, 0.00570551/step Wall: 198.772, 0.00570552/step, 0.000507157 hours remaining, 241.773438 MB of memory in use. ENERGY: 33880 1755.1408 10668.4534 13621.5296 114.2597 -243110.8294 11838.9191 82.3950 0.0000 19399.1259 -185631.0058 111.4870 -205030.1318 -185491.7673 111.8634 83.9896 119.3961 763554.2391 4.9608 4.9822 PRESSURE: 33920 -190.198 -74.8599 -26.2017 -108.704 -28.345 108.045 50.7503 149.896 -250.422 GPRESSURE: 33920 -117.264 -12.2296 -44.8983 -83.5633 -60.6223 111.857 74.9293 158.588 -198.075 PRESSAVG: 33920 -16.3664 8.34693 -144.864 -26.5509 26.5782 -1.70214 -62.9414 56.9162 -4.60522 GPRESSAVG: 33920 -20.3701 9.95781 -149.552 -30.4634 28.5881 2.84006 -60.6777 44.6221 -2.53449 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33920 CPU: 199, 0.00571123/step Wall: 199, 0.00571123/step, 0.000444207 hours remaining, 241.773438 MB of memory in use. ENERGY: 33920 1787.4931 10634.9828 13607.3868 108.1114 -243054.7685 11716.1092 87.2449 0.0000 19507.3200 -185606.1204 112.1088 -205113.4404 -185468.4424 111.8291 -156.3217 -125.3203 763965.6909 1.8689 1.8945 PRESSURE: 33960 -46.8148 74.852 10.7947 65.5102 145.187 -6.7545 53.3662 31.5149 130.038 GPRESSURE: 33960 -54.3107 -16.4368 52.4055 74.4332 216.38 25.8623 48.5684 -1.1984 160.582 PRESSAVG: 33960 -66.4023 56.2927 -69.4622 35.0658 47.6362 -24.3768 -11.1795 18.2754 8.6631 GPRESSAVG: 33960 -65.5761 56.6582 -63.847 33.7899 46.6388 -29.3356 -11.9629 31.9963 7.17029 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33960 CPU: 199.227, 0.00566536/step Wall: 199.227, 0.00566536/step, 0.000377691 hours remaining, 241.773438 MB of memory in use. ENERGY: 33960 1765.7274 10609.6814 13578.7385 109.3655 -243022.1542 11778.3107 87.8651 0.0000 19511.8409 -185580.6247 112.1348 -205092.4655 -185442.4354 112.0830 76.1367 107.5505 763611.1032 -3.3677 -3.9224 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 34000 WRITING COORDINATES TO RESTART FILE AT STEP 34000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 34000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 34000 43.6695 27.4079 -131.069 42.4443 -111.459 45.631 -99.6986 81.3512 -68.4959 GPRESSURE: 34000 122.396 6.05178 -149.61 93.3668 -75.1626 49.954 -59.3993 149.981 -82.4987 PRESSAVG: 34000 -66.77 14.9801 -103.935 20.3789 52.2026 20.9312 -63.259 59.847 -7.57092 GPRESSAVG: 34000 -64.3259 15.6168 -106.327 24.6727 53.5067 16.4127 -65.7172 58.0957 -9.92105 TIMING: 34000 CPU: 199.504, 0.00691581/step Wall: 199.504, 0.00691581/step, 0.000384212 hours remaining, 241.773438 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: 34000 1801.8265 10567.8579 13597.5629 123.4074 -243099.9884 11788.7369 87.0452 0.0000 19585.5114 -185548.0403 112.5582 -205133.5517 -185409.7510 112.0263 -45.4285 -11.7550 763884.9817 -7.3794 -6.9134 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 34000 PRESSURE: 34040 -167.278 -126.951 -92.4351 -89.5603 -254.551 202.667 -95.3294 219.936 33.2941 GPRESSURE: 34040 -153.923 -100.096 -107.038 -48.3356 -193.973 135.027 -77.6204 228.466 52.4487 PRESSAVG: 34040 15.5059 -41.469 -70.0774 -12.4847 -15.9241 98.5781 -56.4326 123.566 -16.3615 GPRESSAVG: 34040 13.7366 -45.8395 -69.8712 -10.2793 -16.7413 104.455 -53.8362 117.286 -14.8088 TIMING: 34040 CPU: 199.731, 0.00568495/step Wall: 199.731, 0.00568495/step, 0.000252664 hours remaining, 241.773438 MB of memory in use. ENERGY: 34040 1774.7113 10632.3313 13609.3164 113.6167 -243098.0800 11734.4300 84.0059 0.0000 19633.7748 -185515.8935 112.8356 -205149.6682 -185379.9054 112.5671 -129.5116 -98.4824 764644.0698 -5.5933 -5.9378 PRESSURE: 34080 -177.964 -8.58777 -133.487 25.3176 74.3606 53.1245 -148.322 37.1026 160.562 GPRESSURE: 34080 -104.07 -26.9444 -122.766 -38.7907 85.8976 63.8601 -142.578 66.4826 176.944 PRESSAVG: 34080 -48.8012 -48.6207 -137.602 -11.0577 -4.72602 31.5694 -151.709 31.8733 -1.07435 GPRESSAVG: 34080 -50.4113 -38.424 -137.71 -19.8612 -3.33272 33.7306 -159.253 38.0712 -0.552892 TIMING: 34080 CPU: 199.96, 0.00571533/step Wall: 199.96, 0.00571533/step, 0.000190511 hours remaining, 241.773438 MB of memory in use. ENERGY: 34080 1779.2332 10570.3503 13618.3989 119.1771 -242953.6305 11667.5332 87.2938 0.0000 19615.6014 -185496.0426 112.7311 -205111.6440 -185353.0531 112.1772 18.9862 52.9238 764845.6659 -18.2005 -18.0990 PRESSURE: 34120 -239.924 46.5697 33.5322 39.7973 62.814 136.098 57.6188 146.577 -260.297 GPRESSURE: 34120 -177 29.5417 21.419 117.756 56.3642 77.7538 69.3841 208.912 -221.216 PRESSAVG: 34120 -9.89965 -4.17704 -82.9283 7.78886 35.587 138.887 -75.7978 135.1 22.5479 GPRESSAVG: 34120 -4.82231 -6.67329 -82.1078 11.3616 32.788 131.509 -69.6174 132.799 20.3405 TIMING: 34120 CPU: 200.187, 0.0056834/step Wall: 200.187, 0.0056834/step, 0.000126298 hours remaining, 241.773438 MB of memory in use. ENERGY: 34120 1766.3899 10705.6375 13598.2909 108.5849 -243145.5883 11831.0389 88.9986 0.0000 19595.9591 -185450.6886 112.6182 -205046.6477 -185310.7805 112.4219 -145.8024 -113.9507 764144.4599 16.0784 16.1021 PRESSURE: 34160 -140.934 -88.9437 -223.273 -124.217 -67.6941 28.758 -182.867 38.6877 -139.733 GPRESSURE: 34160 -110.397 -85.4361 -264.329 -81.0637 -27.5217 45.9321 -156.633 24.2859 -116.471 PRESSAVG: 34160 -19.8541 -63.7517 -107.22 -81.3676 17.8364 94.2516 -72.0298 103.648 -27.7797 GPRESSAVG: 34160 -20.8198 -71.0257 -109.336 -80.7251 18.3576 100.291 -72.3457 101.142 -27.9711 TIMING: 34160 CPU: 200.417, 0.00576263/step Wall: 200.417, 0.00576263/step, 6.40292e-05 hours remaining, 241.773438 MB of memory in use. ENERGY: 34160 1806.3958 10660.8007 13602.3731 113.6996 -242881.6954 11595.2253 89.1417 0.0000 19620.7100 -185393.3493 112.7605 -205014.0593 -185253.3342 112.8629 -116.1203 -84.7967 764590.1134 -9.9325 -10.1444 PRESSURE: 34200 270.693 -19.7203 -43.4249 -68.1768 21.2559 15.2653 -33.4102 49.2596 73.3562 GPRESSURE: 34200 304.444 -81.1137 24.3736 -93.3362 75.3496 -11.4782 -28.4164 71.532 82.3656 PRESSAVG: 34200 -67.3005 35.5362 -130.049 -9.93101 54.802 -0.174355 -102.638 21.3506 12.7516 GPRESSAVG: 34200 -69.3339 39.7639 -128.575 -7.62592 54.6603 0.568734 -104.921 21.1386 15.8584 TIMING: 34200 CPU: 200.645, 0.00569172/step Wall: 200.645, 0.00569172/step, 0 hours remaining, 241.773438 MB of memory in use. ENERGY: 34200 1771.1062 10677.6881 13605.3904 118.0206 -243032.9369 11811.6529 91.7397 0.0000 19560.3132 -185397.0258 112.4134 -204957.3390 -185255.6491 112.5402 121.7684 154.0530 763554.8663 0.0844 0.3949 TCL: Setting parameter langevintemp to 116 TCL: Setting parameter langevinpistontemp to 116 TCL: Running for 600 steps PRESSURE: 34200 267.688 -18.0588 -43.6786 -66.5157 23.4805 15.7083 -33.6638 49.7027 75.7283 GPRESSURE: 34200 304.471 -80.847 24.2009 -93.0698 75.3555 -11.3206 -28.589 71.6896 82.5173 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 34200 1771.1062 10677.6881 13605.3904 118.0206 -243032.9374 11811.6529 91.7397 0.0000 19559.8125 -185397.5270 112.4105 -204957.3395 -185257.7888 112.4105 122.2990 154.1146 763554.8663 122.2990 154.1146 PRESSURE: 34240 -47.8094 52.3234 -162.294 -9.69993 -109.702 120.987 -171.108 180.154 100.186 GPRESSURE: 34240 -82.3672 86.8291 -193.968 -10.8791 -43.5046 111.91 -152.245 193.49 146.807 PRESSAVG: 34240 30.0426 32.5147 -107.586 -28.6941 17.5487 21.8554 -109.397 76.9151 14.2759 GPRESSAVG: 34240 29.0204 29.6002 -105.814 -28.1006 20.586 22.1592 -105.597 81.3893 11.8106 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 34240 CPU: 200.886, 0.00571566/step Wall: 200.886, 0.00571566/step, 0.000889103 hours remaining, 241.773438 MB of memory in use. ENERGY: 34240 1783.9036 10611.9218 13644.1243 126.4600 -243001.9509 11650.2592 89.5225 0.0000 19701.7046 -185394.0549 113.2260 -205095.7594 -185253.9814 112.5620 -19.1086 6.9783 764270.4282 20.6224 20.4724 PRESSURE: 34280 -149.506 44.5464 -20.3983 21.8368 -33.6114 -17.2812 -35.2201 55.2483 -182.785 GPRESSURE: 34280 -75.2425 20.6587 30.4189 18.8818 -8.60481 -27.7175 -84.5149 -6.39178 -169.541 PRESSAVG: 34280 -42.5931 61.5682 -99.3901 19.942 -16.8828 -11.8408 -111.253 49.9431 19.1376 GPRESSAVG: 34280 -38.1356 59.5408 -101.808 17.2725 -21.1979 -13.4396 -106.806 39.1449 19.952 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 34280 CPU: 201.114, 0.00571211/step Wall: 201.114, 0.00571211/step, 0.000825082 hours remaining, 241.773438 MB of memory in use. ENERGY: 34280 1806.1858 10638.0481 13581.8533 115.9505 -243009.1543 11675.9719 84.0628 0.0000 19728.4383 -185378.6437 113.3796 -205107.0820 -185234.6521 112.9122 -121.9674 -84.4627 764251.3775 -13.4461 -13.1271 PRESSURE: 34320 85.1094 -103.65 -32.0892 -96.7955 44.8743 58.2344 -40.1665 101.731 -48.8544 GPRESSURE: 34320 86.9597 -151.493 -19.6631 -17.4431 97.745 32.6799 -55.4269 60.1256 -13.283 PRESSAVG: 34320 -28.3681 -51.1619 -37.0494 -60.0115 33.2299 19.3171 -52.5969 82.6509 -1.43517 GPRESSAVG: 34320 -28.8842 -47.6325 -28.6729 -58.3432 32.9807 21.7193 -57.9037 93.3345 -0.270544 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 34320 CPU: 201.344, 0.00572779/step Wall: 201.344, 0.00572779/step, 0.000763705 hours remaining, 241.773438 MB of memory in use. ENERGY: 34320 1755.0558 10693.9729 13590.8745 117.1130 -242848.2564 11584.8652 86.8030 0.0000 19614.0834 -185405.4886 112.7224 -205019.5720 -185266.3859 112.7115 27.0431 57.1406 764222.4258 1.1422 1.2753 PRESSURE: 34360 -185.007 66.0025 -8.89993 80.004 -109.557 -80.3384 24.8654 -26.0494 -266.724 GPRESSURE: 34360 -134.491 31.2504 -28.2161 109.302 -96.3208 -40.725 25.0711 -7.67053 -234.962 PRESSAVG: 34360 3.39843 -17.373 -49.2111 -7.37564 18.8287 14.5571 -34.0586 61.8144 -1.05407 GPRESSAVG: 34360 2.56567 -22.5838 -56.6631 -3.03385 18.3588 13.5491 -28.6518 57.2415 -0.354741 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 34360 CPU: 201.572, 0.00572188/step Wall: 201.572, 0.00572188/step, 0.000699341 hours remaining, 241.773438 MB of memory in use. ENERGY: 34360 1814.3627 10630.3560 13581.9427 118.0409 -242842.2909 11613.2368 87.2763 0.0000 19616.6374 -185380.4380 112.7371 -204997.0754 -185241.0181 112.8234 -187.0958 -155.2581 763745.7145 7.0577 6.8566 PRESSURE: 34400 -287.256 -36.9401 -121.981 -37.1621 -73.924 98.6721 -41.8447 141.557 -180.951 GPRESSURE: 34400 -300.41 -4.83863 -132.101 -49.397 -5.06209 66.3357 -26.6254 123.124 -149.169 PRESSAVG: 34400 -52.6906 7.70682 -78.8858 17.2236 83.4605 33.6618 -23.366 83.4501 -13.6258 GPRESSAVG: 34400 -49.4613 7.79276 -77.1097 12.0192 83.5842 32.9543 -23.1105 86.607 -16.7431 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 34400 CPU: 201.803, 0.00575681/step Wall: 201.803, 0.00575682/step, 0.000639647 hours remaining, 241.773438 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: 34400 1815.3483 10690.3642 13609.5664 117.4119 -242692.8993 11463.7762 84.0761 0.0000 19598.0062 -185314.3499 112.6300 -204912.3561 -185175.5496 112.7586 -180.7103 -151.5470 763976.1167 5.7147 5.7933 PRESSURE: 34440 -162.953 148.29 -191.405 124.06 -34.5461 5.90171 -87.5635 70.7521 -202.567 GPRESSURE: 34440 -99.9448 150.121 -145.815 37.1005 25.4329 57.2515 -17.2179 107.761 -209.014 PRESSAVG: 34440 -99.0434 63.8479 -193.003 51.2473 83.1767 31.6448 -95.7448 84.1024 -32.7365 GPRESSAVG: 34440 -103.005 72.5995 -194.034 50.0651 85.8719 31.8135 -98.3232 82.9477 -31.6256 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 34440 CPU: 202.032, 0.00574065/step Wall: 202.032, 0.00574065/step, 0.000574065 hours remaining, 241.773438 MB of memory in use. ENERGY: 34440 1805.4193 10672.8834 13593.7037 117.5347 -243041.9478 11799.2853 85.0217 0.0000 19683.7549 -185284.3448 113.1228 -204968.0996 -185143.4688 112.9686 -133.3553 -94.5087 763671.2034 -16.2011 -16.2529 PRESSURE: 34480 37.1059 -56.8122 -155.414 -73.4704 86.4992 0.906864 -88.7457 23.8492 163.024 GPRESSURE: 34480 30.8521 -101.696 -185.025 -11.2419 144.652 4.06904 -125.781 62.5936 207.26 PRESSAVG: 34480 -16.5674 14.2617 -135.14 -12.4253 80.4472 84.0851 -47.9854 125.547 22.8912 GPRESSAVG: 34480 -15.8887 10.0039 -130.285 -13.2419 80.5365 83.2609 -49.2451 128.131 22.2922 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 34480 CPU: 202.261, 0.00572225/step Wall: 202.261, 0.00572224/step, 0.000508644 hours remaining, 241.773438 MB of memory in use. ENERGY: 34480 1787.9954 10717.5435 13630.9181 114.0777 -242873.7379 11655.8032 86.2966 0.0000 19580.7722 -185300.3312 112.5310 -204881.1034 -185159.6838 112.8984 95.5432 127.5881 763420.7032 28.9237 28.9800 PRESSURE: 34520 -199.538 -16.6627 -85.4643 -24.9797 -91.8122 137.561 -68.6512 132.6 -281.989 GPRESSURE: 34520 -163.423 -12.7873 -45.5302 -19.2875 -91.517 102.532 -38.5903 149.015 -216.96 PRESSAVG: 34520 -88.6345 18.7239 -108.05 10.1393 46.9523 5.78614 -67.7965 16.6665 -7.74497 GPRESSAVG: 34520 -90.9232 15.4437 -120.614 14.7489 47.3779 4.26054 -55.5293 17.6053 -5.61433 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 34520 CPU: 202.493, 0.00578673/step Wall: 202.493, 0.00578673/step, 0.000450079 hours remaining, 241.773438 MB of memory in use. ENERGY: 34520 1787.5195 10748.5894 13611.2972 120.8543 -242843.0530 11548.0934 88.0158 0.0000 19627.9398 -185310.7436 112.8020 -204938.6834 -185170.7068 112.8427 -191.1131 -157.3000 763762.7176 -16.4757 -16.3865 PRESSURE: 34560 22.3035 36.3311 -44.5031 31.6095 134.603 114.123 -56.9038 100.996 -144.63 GPRESSURE: 34560 42.0429 65.3707 -34.6434 -0.929417 175.719 118.76 -46.168 79.7466 -108.512 PRESSAVG: 34560 0.488265 14.7598 -64.4964 9.10686 63.7106 84.8237 -63.178 66.8318 8.3432 GPRESSAVG: 34560 6.49902 20.369 -57.225 5.38154 59.7043 84.6325 -72.4604 66.0343 6.86924 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 34560 CPU: 202.724, 0.00577294/step Wall: 202.724, 0.00577293/step, 0.000384862 hours remaining, 241.773438 MB of memory in use. ENERGY: 34560 1774.5272 10701.0262 13620.0910 116.4743 -243117.1937 11821.1804 81.0128 0.0000 19625.5402 -185377.3416 112.7882 -205002.8819 -185237.0588 113.0930 4.0924 36.4166 763291.1219 24.1807 24.3575 PRESSURE: 34600 -197.771 33.8834 18.606 17.6371 -68.6199 -6.09385 26.0233 -20.2151 -207.714 GPRESSURE: 34600 -134.02 29.3874 12.2326 -5.86861 -40.0674 18.1345 -25.3209 24.7217 -208.528 PRESSAVG: 34600 -17.4608 57.5789 -32.1446 45.8094 9.73239 39.6864 -36.7259 18.9622 -7.53343 GPRESSAVG: 34600 -20.4059 60.054 -28.6115 39.0756 13.4565 42.3411 -41.7237 21.5014 -7.54299 TIMING: 34600 CPU: 202.954, 0.00576541/step Wall: 202.954, 0.00576541/step, 0.000320301 hours remaining, 241.773438 MB of memory in use. ENERGY: 34600 1806.3189 10733.8461 13609.9506 123.4369 -242842.7925 11540.1771 82.6713 0.0000 19625.7079 -185320.6838 112.7892 -204946.3917 -185184.3753 112.7384 -158.0351 -127.5385 763463.9848 -5.0873 -4.8308 PRESSURE: 34640 -60.1443 34.049 -110.975 17.9264 -11.4072 -52.9979 -84.3462 -61.8118 -14.5222 GPRESSURE: 34640 -46.7596 42.4603 -168.844 71.8918 35.4227 -39.4231 -101.614 -86.9476 28.1659 PRESSAVG: 34640 -67.4458 34.1517 -94.8745 16.4057 68.6329 92.2986 -75.5536 82.3004 0.854561 GPRESSAVG: 34640 -68.5086 24.0007 -100.131 25.4022 64.6664 89.4324 -72.2624 74.4995 4.35093 TIMING: 34640 CPU: 203.181, 0.00567241/step Wall: 203.181, 0.00567241/step, 0.000252107 hours remaining, 241.773438 MB of memory in use. ENERGY: 34640 1814.2090 10621.6939 13596.4283 119.8615 -242819.4609 11633.9769 88.5933 0.0000 19675.2418 -185269.4563 113.0739 -204944.6981 -185130.5391 113.0644 -28.6912 5.6097 763844.6253 0.6805 0.1696 PRESSURE: 34680 21.6396 -29.0785 -219.798 -44.3716 315.993 126.046 -210.289 155.035 46.0738 GPRESSURE: 34680 95.8318 2.21849 -241.258 -62.1645 306.647 73.2677 -69.14 142.547 78.8345 PRESSAVG: 34680 -49.102 -0.63826 -130.693 -15.6856 39.6022 14.5299 -107.634 20.2698 28.8235 GPRESSAVG: 34680 -49.2548 0.210767 -131.535 -13.4656 44.2729 11.6612 -111.568 27.7538 25.2177 TIMING: 34680 CPU: 203.409, 0.00570271/step Wall: 203.409, 0.00570271/step, 0.00019009 hours remaining, 241.773438 MB of memory in use. ENERGY: 34680 1802.3448 10673.8069 13620.1676 123.2669 -243091.4647 11831.3639 84.5621 0.0000 19728.8887 -185227.0637 113.3822 -204955.9524 -185085.2268 113.0899 127.9022 160.4377 763131.5328 6.4412 6.7453 PRESSURE: 34720 -280.525 -98.3308 168.086 -101.151 -286.917 -6.46062 152.089 42.7779 105.279 GPRESSURE: 34720 -241.759 -82.0669 176.555 -162.049 -283.662 -18.2231 53.2988 97.7939 160.222 PRESSAVG: 34720 7.1135 24.0584 -55.8143 17.3784 46.1518 65.3167 -66.6557 117.015 -23.5191 GPRESSAVG: 34720 7.0253 33.2115 -53.0799 9.58378 43.006 69.7081 -66.9693 115.289 -21.6494 TIMING: 34720 CPU: 203.634, 0.00563241/step Wall: 203.634, 0.00563241/step, 0.000125165 hours remaining, 241.691406 MB of memory in use. ENERGY: 34720 1814.4163 10716.9139 13581.7464 120.4735 -242774.9202 11560.7415 89.1101 0.0000 19721.5981 -185169.9203 113.3403 -204891.5185 -185031.0753 113.2212 -154.0544 -121.7329 764002.6807 9.9154 9.4606 PRESSURE: 34760 -176.947 -19.6695 -227.533 -16.9085 -123.17 59.7202 -248.623 143.2 262.947 GPRESSURE: 34760 -121.955 -23.591 -208.609 -12.0345 -50.796 68.2203 -207.714 50.7549 245.113 PRESSAVG: 34760 -58.1172 -20.6066 -8.34275 -17.9651 67.2342 41.0918 -24.6049 105.562 -32.581 GPRESSAVG: 34760 -59.3726 -21.4655 -9.71598 -18.3414 67.3808 35.1162 -16.3555 103.414 -31.077 TIMING: 34760 CPU: 203.863, 0.00571994/step Wall: 203.863, 0.00571994/step, 6.35549e-05 hours remaining, 241.652344 MB of memory in use. ENERGY: 34760 1830.6895 10680.4277 13615.6568 112.6516 -243026.2356 11791.7184 92.8557 0.0000 19712.5275 -185189.7083 113.2882 -204902.2359 -185048.3514 113.2708 -12.3902 24.1206 763087.1646 -7.8213 -7.6896 PRESSURE: 34800 -18.5587 2.58896 24.0398 -5.54273 -81.2692 4.11602 32.5343 51.8972 11.9253 GPRESSURE: 34800 -17.6682 -74.3447 -24.2637 30.8126 11.417 88.7465 121.538 30.2519 14.9057 PRESSAVG: 34800 -91.3664 9.47401 -66.121 7.45499 63.9274 33.0106 -74.3938 102.451 3.27713 GPRESSAVG: 34800 -87.704 6.33033 -67.3916 6.84029 61.7723 41.1496 -80.8704 106.811 1.98223 TIMING: 34800 CPU: 204.091, 0.00570398/step Wall: 204.091, 0.00570398/step, 0 hours remaining, 241.734375 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: 34800 1785.6147 10741.1744 13644.7886 122.2856 -242899.7438 11611.1247 84.1112 0.0000 19740.0796 -185170.5650 113.4465 -204910.6446 -185029.0914 113.3993 -29.3009 2.8848 763144.3257 -8.0540 -7.9832 TCL: Setting parameter langevintemp to 117 TCL: Setting parameter langevinpistontemp to 117 TCL: Running for 600 steps PRESSURE: 34800 -20.3921 2.45783 24.4991 -5.67393 -83.0581 3.53534 32.9937 51.3165 9.46072 GPRESSURE: 34800 -17.7053 -74.3166 -24.2601 30.8406 11.5625 88.7035 121.541 30.209 15.0628 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 34800 1785.6147 10741.1744 13644.7886 122.2856 -242899.7439 11611.1245 84.1112 0.0000 19739.5696 -185171.0753 113.4436 -204910.6449 -185031.9280 113.4436 -31.3298 2.9733 763144.3257 -31.3298 2.9733 PRESSURE: 34840 -6.33375 6.6577 -81.5915 -20.2714 -46.8862 60.6641 -66.8641 136.038 -136.008 GPRESSURE: 34840 38.1398 46.1286 -95.428 22.8032 12.9698 46.6929 -103.909 147.664 -140.537 PRESSAVG: 34840 20.8365 -23.4316 -105.951 -41.4165 31.1557 16.5996 -95.9151 81.4767 16.5805 GPRESSAVG: 34840 19.2144 -28.3944 -105.085 -36.6527 32.7647 18.5347 -95.9944 79.1374 16.5204 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 34840 CPU: 204.335, 0.00577767/step Wall: 204.335, 0.00577767/step, 0.000898749 hours remaining, 241.773438 MB of memory in use. ENERGY: 34840 1806.4869 10695.7528 13652.7957 117.2241 -242960.6885 11688.3557 88.3171 0.0000 19817.6297 -185094.1265 113.8922 -204911.7562 -184950.6677 113.5199 -63.0759 -29.8091 763150.3226 22.8576 22.8332 PRESSURE: 34880 156.757 28.2318 -52.6364 -12.788 95.5861 35.4928 -11.5943 83.2174 60.28 GPRESSURE: 34880 172.833 41.6145 -3.52579 -34.5684 122.876 -3.40014 27.5635 55.6992 100.005 PRESSAVG: 34880 -97.4831 57.1989 -72.6373 24.9522 95.0391 50.4614 -44.4189 110.383 13.6283 GPRESSAVG: 34880 -101.022 62.5183 -72.7039 26.9589 98.6604 45.1304 -39.8109 102.27 13.2204 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 34880 CPU: 204.561, 0.0056471/step Wall: 204.561, 0.0056471/step, 0.000815692 hours remaining, 241.773438 MB of memory in use. ENERGY: 34880 1800.6385 10690.8997 13592.8241 119.6989 -243002.4447 11800.0854 85.9650 0.0000 19803.0541 -185109.2791 113.8084 -204912.3332 -184963.8576 113.6398 104.2076 131.9046 762836.9307 3.7281 3.6196 PRESSURE: 34920 -143.377 23.1786 97.7693 -28.9899 -57.3567 -30.4931 112.379 27.9191 -195.6 GPRESSURE: 34920 -145.136 84.0853 59.5025 65.0561 -10.7061 18.7582 115.438 -37.728 -141.435 PRESSAVG: 34920 -37.3422 76.5027 -46.8167 26.8264 58.1801 4.51986 -10.907 65.8694 -7.4363 GPRESSAVG: 34920 -36.3531 74.2792 -48.7884 26.8799 54.8023 7.94235 -15.2997 65.1476 -4.55916 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 34920 CPU: 204.788, 0.00567671/step Wall: 204.788, 0.00567671/step, 0.000756895 hours remaining, 241.773438 MB of memory in use. ENERGY: 34920 1841.0030 10682.4744 13616.7142 114.9820 -242685.8392 11544.9910 89.0357 0.0000 19725.6725 -185070.9664 113.3637 -204796.6390 -184930.9552 113.3811 -132.1112 -99.0922 763364.9949 4.4672 4.6300 PRESSURE: 34960 -3.88323 43.1346 -75.7527 0.361105 256.846 -16.8481 -70.2493 -0.135841 69.191 GPRESSURE: 34960 71.2383 56.7648 -79.722 -18.5931 307.408 -36.5491 -88.2192 9.07049 42.1815 PRESSAVG: 34960 -26.0984 93.0836 -98.3685 44.5097 28.0048 51.0621 -92.1655 84.0821 -12.4496 GPRESSAVG: 34960 -25.223 92.7477 -89.7548 42.8932 29.8857 41.8025 -92.0764 93.3715 -15.5654 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 34960 CPU: 205.018, 0.00574329/step Wall: 205.018, 0.00574329/step, 0.000701957 hours remaining, 241.773438 MB of memory in use. ENERGY: 34960 1763.2063 10669.6088 13651.2002 111.8311 -242887.9535 11704.2161 91.3392 0.0000 19829.0092 -185067.5426 113.9576 -204896.5517 -184926.5399 113.7643 107.3847 140.2760 763058.0961 -3.5144 -3.6342 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 35000 WRITING COORDINATES TO RESTART FILE AT STEP 35000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 35000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 35000 -52.3724 -61.5413 -49.9755 -93.8298 -142.646 69.6007 -28.9378 108.743 -273.592 GPRESSURE: 35000 -39.9027 -12.6522 -46.1307 -83.4187 -71.0694 57.0905 -46.931 119.575 -252.426 PRESSAVG: 35000 -88.5579 7.17558 -101.585 -27.8984 112.608 51.8677 -85.4056 71.8837 10.9851 GPRESSAVG: 35000 -90.6934 7.06364 -100.887 -23.2222 111.409 59.1558 -87.1658 65.1961 13.8714 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 35000 CPU: 205.303, 0.00711381/step Wall: 205.303, 0.00711381/step, 0.000790423 hours remaining, 241.773438 MB of memory in use. ENERGY: 35000 1843.0524 10702.2492 13570.1508 125.5675 -242700.7462 11551.2027 92.8964 0.0000 19805.4308 -185010.1963 113.8221 -204815.6271 -184867.0813 113.7252 -156.2035 -121.1327 763233.9195 11.6784 11.5289 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35000 PRESSURE: 35040 -275.162 50.0243 -89.0551 24.1442 24.3303 101.006 -70.0795 110.359 157.414 GPRESSURE: 35040 -277.45 -10.4195 -39.188 -4.20896 77.1866 135.698 -106.617 -15.8405 190.956 PRESSAVG: 35040 -100.665 -45.0132 -101.534 -72.5216 78.4007 55.889 -84.7413 80.8201 -9.16358 GPRESSAVG: 35040 -101.873 -43.985 -103.057 -86.8073 80.1637 45.4048 -91.0957 88.6229 -11.0922 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 35040 CPU: 205.53, 0.00569138/step Wall: 205.53, 0.00569139/step, 0.000569139 hours remaining, 241.773438 MB of memory in use. ENERGY: 35040 1781.4743 10797.5709 13625.9519 116.8789 -242747.7246 11570.1595 91.6069 0.0000 19800.3833 -184963.6989 113.7931 -204764.0822 -184823.6736 113.8851 -31.1391 -3.1025 763679.2041 -10.4761 -10.9340 PRESSURE: 35080 -96.6281 31.9771 -33.9884 6.4898 -64.7408 -4.11563 -4.52982 -17.4658 -241.407 GPRESSURE: 35080 -55.1218 119.782 -14.1176 75.8186 -55.3842 45.7371 -99.1591 31.8615 -192.733 PRESSAVG: 35080 -23.828 17.7605 -129.424 -9.71255 23.0351 61.7172 -98.2175 56.9467 -18.6256 GPRESSAVG: 35080 -18.0857 19.8359 -137.252 -2.48559 17.8211 71.2813 -85.0686 52.6884 -18.7885 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 35080 CPU: 205.758, 0.00570737/step Wall: 205.758, 0.00570737/step, 0.000507322 hours remaining, 241.734375 MB of memory in use. ENERGY: 35080 1823.3651 10678.6328 13662.0441 118.2074 -242846.9123 11719.7206 94.2129 0.0000 19820.9627 -184929.7667 113.9113 -204750.7293 -184790.6220 114.0994 -134.2586 -101.0795 763657.6409 -6.4728 -6.3510 PRESSURE: 35120 96.3529 131.054 -190.717 95.8859 107.097 255.86 -174.063 207.292 193.506 GPRESSURE: 35120 145.148 76.81 -220.986 34.5504 159.945 254.165 -115.464 171.429 192.982 PRESSAVG: 35120 -21.7756 42.5809 -99.0074 14.5642 28.4816 84.6045 -81.4025 53.0191 -12.9218 GPRESSAVG: 35120 -23.17 45.8466 -91.7429 12.6389 30.9376 80.3707 -87.3516 56.1847 -13.7534 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 35120 CPU: 205.988, 0.00573089/step Wall: 205.988, 0.00573089/step, 0.000445736 hours remaining, 241.734375 MB of memory in use. ENERGY: 35120 1857.2100 10715.3226 13609.3943 111.0178 -242958.5100 11875.8889 88.1769 0.0000 19779.9066 -184921.5930 113.6754 -204701.4996 -184786.8215 113.9560 132.3185 166.0252 762870.6541 -2.0719 -1.9953 PRESSURE: 35160 -157.513 -55.1923 15.0999 -84.1578 13.7997 74.9084 31.45 51.1649 -67.9368 GPRESSURE: 35160 -123.885 -54.8476 7.96421 0.421131 51.7658 87.6405 -22.1393 35.1473 -40.9465 PRESSAVG: 35160 -21.6207 46.2217 -101.296 12.8144 34.6077 102.623 -80.6611 59.4977 10.0238 GPRESSAVG: 35160 -21.0415 38.3934 -107.977 17.4185 34.9006 110.044 -84.6172 62.8239 10.0483 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 35160 CPU: 206.216, 0.00569548/step Wall: 206.216, 0.00569548/step, 0.000379699 hours remaining, 241.734375 MB of memory in use. ENERGY: 35160 1815.1235 10696.1732 13619.4484 120.6053 -242628.8110 11580.8338 91.0004 0.0000 19771.1103 -184934.5161 113.6248 -204705.6264 -184789.8707 114.0750 -70.5501 -37.6885 763453.6159 7.6703 7.9692 PRESSURE: 35200 -303.4 63.4771 15.9446 50.367 -91.3778 114.387 38.7492 121.747 26.7607 GPRESSURE: 35200 -274.508 37.9823 53.0408 4.74629 -37.0512 132.684 -40.7727 127.894 45.5525 PRESSAVG: 35200 -19.8636 24.2996 -67.6826 1.39767 -15.5389 53.6708 -46.1833 52.3196 4.36422 GPRESSAVG: 35200 -24.838 34.1653 -65.2964 -3.4097 -10.4088 48.5498 -39.2985 46.6978 3.13007 TIMING: 35200 CPU: 206.447, 0.00578376/step Wall: 206.447, 0.00578376/step, 0.00032132 hours remaining, 241.773438 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: 35200 1803.5923 10744.9264 13596.6229 117.1872 -242835.9913 11638.1821 93.3878 0.0000 19949.7274 -184892.3652 114.6514 -204842.0926 -184751.4107 114.0494 -122.6724 -88.6688 763652.3360 -10.3461 -10.7056 PRESSURE: 35240 35.71 -0.922196 -69.6504 15.3754 148.246 -1.84759 -22.3658 -5.91204 24.9659 GPRESSURE: 35240 78.4721 -16.1412 -51.2397 7.03172 167.877 35.4506 -113.996 -10.9312 71.3752 PRESSAVG: 35240 -149.187 65.0296 -86.763 63.7419 141.98 61.1916 -50.3162 69.0667 -16.5883 GPRESSAVG: 35240 -145.809 56.4502 -87.2192 58.1105 138.157 65.0866 -49.1373 61.9145 -15.6879 TIMING: 35240 CPU: 206.678, 0.00578583/step Wall: 206.678, 0.00578583/step, 0.000257148 hours remaining, 241.773438 MB of memory in use. ENERGY: 35240 1811.3637 10702.5501 13636.5162 113.8692 -242953.0075 11815.8247 93.4383 0.0000 19886.3687 -184893.0765 114.2872 -204779.4452 -184750.8011 114.3133 69.6407 105.9082 763512.5263 -7.9318 -7.7801 PRESSURE: 35280 7.11004 -18.7824 -81.6522 35.1033 267.469 -21.0875 -85.6706 -43.4052 -311.836 GPRESSURE: 35280 48.2951 -63.6852 -21.2912 -0.0965772 321.002 -76.8457 -45.0581 42.4218 -315.258 PRESSAVG: 35280 -27.5081 3.6259 -59.7905 42.3731 73.7742 -2.99348 -37.3029 -18.6249 4.76596 GPRESSAVG: 35280 -30.2922 4.03679 -55.8111 51.4277 78.5467 -3.93118 -40.2307 -11.2168 2.42513 TIMING: 35280 CPU: 206.908, 0.00574284/step Wall: 206.908, 0.00574284/step, 0.000191428 hours remaining, 241.773438 MB of memory in use. ENERGY: 35280 1828.2257 10781.1592 13619.3183 116.1392 -243185.4451 11965.4001 82.5088 0.0000 19950.5555 -184842.1383 114.6561 -204792.6937 -184700.3090 114.5646 -12.4188 18.0129 763312.8695 17.0107 16.8932 PRESSURE: 35320 -153.332 -184.622 -3.37552 -162.166 -73.0245 72.6984 -15.1792 43.5241 -48.551 GPRESSURE: 35320 -104.189 -110.983 -27.7352 -63.448 -13.1067 77.3798 -27.3076 38.4221 -52.3511 PRESSAVG: 35320 -42.4146 -37.9803 -50.555 1.80128 75.7536 67.2587 -65.8313 34.6459 -8.29827 GPRESSAVG: 35320 -35.6519 -40.0636 -56.083 2.96261 69.5346 64.999 -73.0219 34.7634 -8.05381 TIMING: 35320 CPU: 207.139, 0.00577683/step Wall: 207.139, 0.00577683/step, 0.000128374 hours remaining, 241.773438 MB of memory in use. ENERGY: 35320 1798.2081 10706.7066 13632.2878 122.4737 -242819.3906 11732.9735 80.9822 0.0000 19940.6972 -184805.0615 114.5995 -204745.7588 -184660.4697 114.3920 -91.6358 -56.5490 763567.4434 8.3469 8.6096 PRESSURE: 35360 3.15443 11.3044 -157.586 -0.5523 -194.255 17.6753 -181.338 20.1164 -249.067 GPRESSURE: 35360 41.2953 -33.6932 -155.977 -69.7584 -154.911 29.36 -143.472 21.0928 -230.22 PRESSAVG: 35360 -54.4383 -106.908 -90.0369 -101.318 27.5087 51.4746 -98.3645 37.6739 9.84446 GPRESSAVG: 35360 -62.4274 -102.288 -87.9883 -103.514 29.7998 49.9259 -86.4469 32.7019 14.5836 TIMING: 35360 CPU: 207.369, 0.00574505/step Wall: 207.369, 0.00574505/step, 6.38338e-05 hours remaining, 241.695312 MB of memory in use. ENERGY: 35360 1802.3464 10800.4780 13616.9993 125.6850 -242657.9717 11531.5584 87.6640 0.0000 19925.7207 -184767.5200 114.5134 -204693.2407 -184632.3049 114.4738 -146.7223 -114.6118 764277.2544 -5.6950 -6.0146 PRESSURE: 35400 -153.719 -77.3179 -90.9751 -126.563 329.649 123.782 -118.816 143.668 79.6158 GPRESSURE: 35400 -79.8786 -72.3212 -93.9608 -34.4453 321.132 129.967 -103.861 80.1888 113.064 PRESSAVG: 35400 -55.4992 -52.763 -67.9556 -84.6761 54.6859 87.3066 -101.27 98.9587 16.9348 GPRESSAVG: 35400 -47.9837 -52.9573 -69.8392 -89.1487 51.4255 88.0846 -108.784 98.0596 12.4049 TIMING: 35400 CPU: 207.6, 0.00577809/step Wall: 207.6, 0.00577809/step, 0 hours remaining, 241.695312 MB of memory in use. ENERGY: 35400 1794.3476 10745.3936 13688.5076 120.1766 -242817.0350 11699.3713 93.2811 0.0000 19909.2326 -184766.7245 114.4186 -204675.9571 -184624.7047 114.4366 85.1820 118.1058 763794.1502 5.3739 5.2822 TCL: Setting parameter langevintemp to 118 TCL: Setting parameter langevinpistontemp to 118 TCL: Running for 600 steps PRESSURE: 35400 -153.548 -76.1889 -91.5994 -125.434 329.536 123.219 -119.44 143.105 79.8223 GPRESSURE: 35400 -80.0915 -72.5723 -94.0982 -34.6963 321.378 130.019 -103.998 80.2401 113.352 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 35400 1794.3476 10745.3936 13688.5076 120.1766 -242817.0354 11699.3713 93.2811 0.0000 19908.7164 -184767.2412 114.4157 -204675.9576 -184627.0093 114.4157 85.2700 118.2127 763794.1502 85.2700 118.2127 PRESSURE: 35440 165.418 6.2638 -6.03246 -58.189 182.994 -1.56619 -27.101 19.3513 109.374 GPRESSURE: 35440 186.982 53.0232 -43.0218 -84.2529 213.446 -26.3808 -32.7266 94.575 155.766 PRESSAVG: 35440 -54.514 49.1686 -4.55593 -8.41159 63.4925 36.1346 -28.4805 62.5428 -14.7748 GPRESSAVG: 35440 -59.4718 50.8732 -4.58414 -6.15734 67.232 35.7431 -30.617 70.507 -13.1765 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 35440 CPU: 207.844, 0.00577707/step Wall: 207.844, 0.00577706/step, 0.000898654 hours remaining, 241.773438 MB of memory in use. ENERGY: 35440 1788.7045 10768.0027 13650.5336 120.6833 -242939.9318 11765.4591 92.3970 0.0000 20006.4180 -184747.7335 114.9772 -204754.1515 -184606.7507 114.5412 152.5954 185.3978 763562.3627 -1.9321 -1.8054 PRESSURE: 35480 -97.1824 263.373 56.8361 218.348 -8.26924 86.0406 31.3281 80.4531 -18.2703 GPRESSURE: 35480 -48.5348 299.114 84.1269 249.699 4.93024 87.8076 -74.3756 49.2636 14.2837 PRESSAVG: 35480 -56.7762 42.1181 -29.7758 -17.3706 45.1997 47.9881 -53.1283 54.5311 -11.1881 GPRESSAVG: 35480 -54.8145 37.5965 -30.2114 -10.8349 40.287 47.4328 -47.8711 53.9377 -8.15513 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 35480 CPU: 208.074, 0.00576778/step Wall: 208.074, 0.00576778/step, 0.000833124 hours remaining, 241.773438 MB of memory in use. ENERGY: 35480 1784.5280 10813.9278 13638.6666 117.6070 -242703.9070 11619.3709 88.5547 0.0000 19961.0038 -184680.2481 114.7162 -204641.2519 -184540.1512 114.7873 -41.2406 -9.7736 763451.3404 -7.5882 -7.5609 PRESSURE: 35520 -253.142 -62.8012 -231.072 -82.3448 0.104445 31.4172 -255.96 -2.7176 -161.31 GPRESSURE: 35520 -212.317 -88.8821 -164.856 -91.2414 21.8846 12.0572 -177.363 4.62446 -116.798 PRESSAVG: 35520 -20.2338 57.3862 -80.9515 32.741 64.8766 102.203 -105.143 76.6979 20.5738 GPRESSAVG: 35520 -22.2282 62.4271 -73.3782 21.6346 68.0873 100.76 -107.097 76.9197 19.4221 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 35520 CPU: 208.306, 0.00578389/step Wall: 208.306, 0.00578389/step, 0.000771186 hours remaining, 241.773438 MB of memory in use. ENERGY: 35520 1818.0410 10760.1662 13617.1560 128.3163 -242520.5909 11507.5561 88.4643 0.0000 19948.5944 -184652.2968 114.6448 -204600.8912 -184510.9539 114.8442 -138.1159 -102.4103 763934.7961 21.7389 21.7604 PRESSURE: 35560 17.5766 68.3741 -24.786 36.9222 -104.967 119.537 -17.5742 120.453 73.5482 GPRESSURE: 35560 76.6801 -15.2778 -78.515 96.8185 -61.9697 161.797 -80.1969 140.281 60.3489 PRESSAVG: 35560 -36.3801 30.6453 -95.6697 8.06738 17.7867 113.542 -111.923 100.05 -38.3795 GPRESSAVG: 35560 -36.1913 24.625 -98.5345 17.6066 19.9583 117.108 -115.436 98.6593 -40.6832 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 35560 CPU: 208.535, 0.00572254/step Wall: 208.535, 0.00572254/step, 0.000699421 hours remaining, 241.773438 MB of memory in use. ENERGY: 35560 1817.5871 10822.8240 13658.7827 104.5827 -242846.3690 11677.4509 90.8101 0.0000 20070.5732 -184603.7583 115.3459 -204674.3315 -184465.6334 115.0978 -4.6140 25.0198 763044.3101 -18.9910 -18.9721 PRESSURE: 35600 -3.01137 -38.9029 -85.9147 -64.9149 61.2526 -64.5956 -71.6332 19.3714 67.4133 GPRESSURE: 35600 30.7083 7.49218 -79.5108 -24.7972 116.375 -42.3263 -79.1038 74.6829 84.1313 PRESSAVG: 35600 -66.246 -58.2262 -121.749 -90.09 113.798 95.1124 -103.853 136.632 4.90455 GPRESSAVG: 35600 -60.776 -60.3497 -125.005 -94.4792 111.611 95.8782 -97.869 133.76 1.60142 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 35600 CPU: 208.765, 0.00575665/step Wall: 208.765, 0.00575665/step, 0.000639628 hours remaining, 241.773438 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: 35600 1802.3734 10818.2512 13649.8469 120.8869 -242652.8701 11539.0167 90.7703 0.0000 20038.2291 -184593.4956 115.1600 -204631.7247 -184451.9665 115.2597 41.8848 77.0717 763188.2537 17.4856 17.4789 PRESSURE: 35640 -184.859 78.6647 -194.041 48.1668 -75.3157 104.38 -178.598 179.225 -49.0045 GPRESSURE: 35640 -107.18 98.5932 -202.682 -20.3907 -44.9355 120.597 -161.419 164.601 -62.6861 PRESSAVG: 35640 -37.6958 -51.4408 -106.227 -80.6257 49.3976 -27.0692 -95.7391 57.2259 -8.31516 GPRESSAVG: 35640 -41.4154 -37.7044 -101.848 -83.7202 52.1232 -28.3799 -95.185 60.4045 -5.93332 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 35640 CPU: 208.995, 0.00575212/step Wall: 208.995, 0.00575213/step, 0.000575213 hours remaining, 241.734375 MB of memory in use. ENERGY: 35640 1786.2798 10847.5351 13611.3553 122.3062 -242574.2078 11460.2604 91.6275 0.0000 20093.9562 -184560.8873 115.4802 -204654.8435 -184419.0551 114.8793 -103.0599 -71.6006 763615.4185 1.1289 1.5915 PRESSURE: 35680 -180.241 -59.4645 31.122 -89.7738 -35.2368 82.5625 71.9245 136.36 -355.846 GPRESSURE: 35680 -209.59 -16.1796 18.6909 -111.024 27.6901 67.1707 30.2679 158.633 -290.051 PRESSAVG: 35680 -97.795 6.87481 -84.3552 -26.4768 37.7684 39.9716 -59.6692 105.043 15.0386 GPRESSAVG: 35680 -97.9215 4.32915 -88.914 -27.0649 39.6572 34.8043 -67.0954 111.051 12.9304 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 35680 CPU: 209.226, 0.00578236/step Wall: 209.226, 0.00578236/step, 0.000513988 hours remaining, 241.773438 MB of memory in use. ENERGY: 35680 1793.6926 10875.0001 13629.6528 106.5322 -242547.0915 11488.6864 89.9119 0.0000 20014.2594 -184549.3561 115.0222 -204563.6155 -184406.0561 115.4385 -190.4412 -157.3171 763812.7928 -14.9960 -15.1113 PRESSURE: 35720 240.336 48.3836 -49.6285 56.6746 96.8326 -29.0628 16.2881 -15.045 274.839 GPRESSURE: 35720 284.613 7.65306 -52.937 86.7357 118.364 -6.58591 69.9179 -16.9163 310.576 PRESSAVG: 35720 -68.3974 -3.74225 -96.0378 -16.0266 67.9973 56.6687 -40.475 91.068 5.02047 GPRESSAVG: 35720 -62.7734 -12.3476 -89.4448 -5.67359 62.6474 55.0184 -30.3725 82.6026 5.42161 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 35720 CPU: 209.46, 0.0058326/step Wall: 209.46, 0.0058326/step, 0.000453647 hours remaining, 241.773438 MB of memory in use. ENERGY: 35720 1779.2029 10796.4407 13650.4708 121.0742 -242708.8924 11786.2506 86.0308 0.0000 19999.4489 -184489.9735 114.9371 -204489.4225 -184346.8957 115.2503 204.0026 237.8509 763332.5293 1.5401 1.7652 PRESSURE: 35760 -60.3595 -88.4747 -233.285 -66.801 -155.884 57.8909 -171.07 7.45307 -421.094 GPRESSURE: 35760 -45.7106 -35.205 -232.262 -166.723 -111.877 7.25703 -175.025 4.93543 -385.038 PRESSAVG: 35760 9.40158 1.37836 -126.032 19.0947 -39.9739 -12.6671 -64.4643 -32.342 2.99073 GPRESSAVG: 35760 8.23546 2.09416 -126.312 10.6069 -37.1525 -4.56826 -72.9134 -35.6927 2.01702 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 35760 CPU: 209.692, 0.0058067/step Wall: 209.692, 0.0058067/step, 0.000387113 hours remaining, 241.773438 MB of memory in use. ENERGY: 35760 1815.2295 10825.1290 13628.7961 123.6797 -242324.4696 11370.3178 82.6537 0.0000 19987.5335 -184491.1303 114.8686 -204478.6639 -184347.6689 115.3028 -212.4456 -180.8753 764524.4238 -9.1939 -8.9667 PRESSURE: 35800 15.6551 -83.2336 -73.7689 -78.246 -30.5089 200.02 -68.7412 152.52 -112.764 GPRESSURE: 35800 48.1256 -58.302 -39.8594 -84.8474 -0.155533 137.371 -173.573 190.212 -77.6135 PRESSAVG: 35800 -4.29557 -60.1848 -125.52 -43.3901 39.6785 99.5605 -90.6478 41.9828 -16.0128 GPRESSAVG: 35800 -6.1206 -54.2336 -128.354 -43.0634 35.8404 96.4933 -87.8227 53.1043 -11.612 TIMING: 35800 CPU: 209.922, 0.00575546/step Wall: 209.922, 0.00575546/step, 0.000319748 hours remaining, 241.773438 MB of memory in use. ENERGY: 35800 1789.2902 10866.7752 13617.4238 112.7798 -242486.0951 11483.6746 84.5419 0.0000 20057.4139 -184474.1957 115.2702 -204531.6096 -184330.7557 115.4299 -42.5391 -9.8811 763919.5207 6.4567 6.0359 PRESSURE: 35840 72.8502 56.6103 84.9417 19.8807 -188.558 -46.0226 119.542 -73.1947 28.8552 GPRESSURE: 35840 63.9585 56.3345 79.3083 15.1384 -62.9709 -0.701403 27.7737 -69.7905 12.4632 PRESSAVG: 35840 -5.43418 -41.9042 -109.652 -59.5929 -2.85738 47.4646 -93.7069 20.8163 17.5835 GPRESSAVG: 35840 -10.8259 -47.9049 -112.181 -59.4856 5.82846 49.286 -93.3072 17.0765 15.7847 TIMING: 35840 CPU: 210.151, 0.00571269/step Wall: 210.151, 0.00571269/step, 0.000253897 hours remaining, 241.773438 MB of memory in use. ENERGY: 35840 1831.2494 10794.5976 13645.4342 115.6740 -242637.6651 11522.1019 90.8023 0.0000 20184.1155 -184453.6901 115.9984 -204637.8056 -184311.6581 115.6186 -28.9509 4.4836 763273.5808 3.0973 3.5958 PRESSURE: 35880 -147.363 -17.7448 -257.837 -74.3303 -29.6194 301.939 -192.699 252.82 117.867 GPRESSURE: 35880 -66.6539 -6.98774 -198.704 -85.9057 -58.2364 305.787 -152.777 167.657 165.542 PRESSAVG: 35880 -22.7491 47.9591 -175.701 -0.21972 20.3283 121.23 -115.764 91.0879 -33.0025 GPRESSAVG: 35880 -16.8856 48.6667 -177.07 6.49763 13.5493 120.589 -113.927 86.438 -31.8999 TIMING: 35880 CPU: 210.378, 0.00567591/step Wall: 210.378, 0.00567591/step, 0.000189197 hours remaining, 241.773438 MB of memory in use. ENERGY: 35880 1807.8953 10732.5584 13669.1223 123.8523 -242689.7943 11643.0769 90.7305 0.0000 20156.2078 -184466.3507 115.8380 -204622.5585 -184319.5647 115.5009 -19.7053 13.5505 762607.1519 -11.8078 -11.7454 PRESSURE: 35920 149.671 92.2812 -195.083 28.6104 -209.184 39.5683 -148.209 31.9074 16.6782 GPRESSURE: 35920 116.909 46.2096 -258.509 33.214 -97.3914 58.9359 -170.562 104.55 44.4132 PRESSAVG: 35920 5.57768 67.3144 -153.415 6.0486 7.48985 140.45 -101.518 104.682 -0.584619 GPRESSAVG: 35920 3.13873 67.6927 -149.118 -0.517446 10.4022 141.505 -105.152 107.686 -0.881761 TIMING: 35920 CPU: 210.605, 0.00567816/step Wall: 210.605, 0.00567816/step, 0.000126181 hours remaining, 241.773438 MB of memory in use. ENERGY: 35920 1816.6154 10760.0249 13666.1543 123.9666 -242530.3162 11537.4036 85.9213 0.0000 20163.8230 -184376.4071 115.8818 -204540.2301 -184236.3455 115.5352 -14.2780 21.3103 763401.3529 4.1610 4.2197 PRESSURE: 35960 -33.9019 63.3976 -102.774 12.0835 -231.03 44.4407 -96.8777 62.7168 -463.757 GPRESSURE: 35960 -17.6136 81.5531 -68.7912 4.79798 -192.151 33.3501 -172.083 92.9337 -418.901 PRESSAVG: 35960 -42.5437 13.6236 -121.136 -45.3758 -12.8453 40.2658 -95.8524 48.6308 21.573 GPRESSAVG: 35960 -41.0636 18.2871 -127.272 -40.5857 -13.8906 39.7483 -94.8136 48.176 21.7033 TIMING: 35960 CPU: 210.835, 0.00575161/step Wall: 210.835, 0.00575161/step, 6.39068e-05 hours remaining, 241.773438 MB of memory in use. ENERGY: 35960 1820.8140 10827.6594 13664.7520 124.7111 -242288.3680 11387.7899 88.5844 0.0000 20093.5844 -184280.4729 115.4781 -204374.0573 -184138.1474 115.8418 -242.8962 -209.5552 764481.9160 -11.2720 -11.0836 PRESSURE: 36000 -80.5188 30.4789 35.1139 -10.7987 107.79 -69.9442 21.6098 -5.12312 -366.129 GPRESSURE: 36000 -93.8025 8.56604 30.7983 0.198578 136.501 -55.9237 12.6725 -22.1534 -291.941 PRESSAVG: 36000 -19.6694 -20.5921 -25.7765 -63.705 13.9605 6.06677 -31.631 36.9806 -14.5146 GPRESSAVG: 36000 -17.5741 -30.0017 -18.2851 -64.5893 11.6559 -0.529159 -27.5223 42.4086 -15.4201 TIMING: 36000 CPU: 211.066, 0.00576792/step Wall: 211.066, 0.00576793/step, 0 hours remaining, 241.773438 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: 36000 1829.1617 10841.9405 13651.8425 122.6654 -242576.2633 11529.6756 92.1035 0.0000 20247.6496 -184261.2246 116.3635 -204508.8742 -184120.7730 115.9992 -112.9526 -83.0809 763594.1325 -6.7412 -7.1128 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 36000 WRITING COORDINATES TO RESTART FILE AT STEP 36000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 36000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 119 TCL: Setting parameter langevinpistontemp to 119 TCL: Running for 600 steps PRESSURE: 36000 -86.3561 30.5589 34.6355 -10.7188 108.44 -71.2381 21.1315 -6.41709 -365.633 GPRESSURE: 36000 -93.8103 8.60319 30.9352 0.235677 136.199 -56.1585 12.8096 -22.3883 -291.906 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 36000 1829.1617 10841.9405 13651.8425 122.6654 -242576.2631 11529.6756 92.1035 0.0000 20247.1335 -184261.7405 116.3606 -204508.8740 -184120.3498 116.3606 -114.5161 -83.1722 763594.1325 -114.5161 -83.1722 PRESSURE: 36040 -112.945 94.7407 -8.51834 51.7444 249.793 -34.4959 -52.8744 29.3412 52.05 GPRESSURE: 36040 -1.8624 117.519 -5.68712 53.9063 239.786 -26.4638 -56.1828 30.8565 46.0201 PRESSAVG: 36040 -81.5702 7.35049 19.2839 -34.8307 84.9859 -18.0389 -7.65658 54.1517 -6.69218 GPRESSAVG: 36040 -83.758 19.3264 10.6954 -39.5534 87.574 -15.7135 -12.2533 50.8593 -5.86954 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36040 CPU: 211.42, 0.00576068/step Wall: 211.42, 0.00576068/step, 0.000896106 hours remaining, 241.773438 MB of memory in use. ENERGY: 36040 1782.7583 10847.2863 13671.1339 116.2564 -242433.0303 11392.4310 94.3901 0.0000 20251.3791 -184277.3952 116.3850 -204528.7742 -184131.3985 116.0476 62.9661 94.6479 763274.1996 -1.0921 -0.6845 PRESSURE: 36080 84.9079 -1.36798 -7.62796 -14.7315 51.2993 -78.6622 -61.6932 28.2032 -399.529 GPRESSURE: 36080 96.242 -24.0865 12.3158 -25.4723 75.1173 -63.8526 -164.413 97.3319 -338.535 PRESSAVG: 36080 -42.5678 41.9795 8.46664 11.1136 20.0044 -11.4006 -40.0491 72.9987 16.4351 GPRESSAVG: 36080 -42.2479 35.3564 16.0248 19.1106 20.5017 -4.28574 -35.6416 71.2741 14.341 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36080 CPU: 211.651, 0.00577538/step Wall: 211.651, 0.00577538/step, 0.000834222 hours remaining, 241.773438 MB of memory in use. ENERGY: 36080 1828.7255 10844.9613 13674.3001 116.9146 -242461.2664 11473.7718 87.1742 0.0000 20176.9212 -184258.4976 115.9570 -204435.4189 -184116.7904 116.1665 -87.7739 -55.7251 763253.5810 -2.0428 -2.4684 PRESSURE: 36120 0.364859 3.32958 -136.501 -22.833 33.9884 -23.8625 -145.868 63.736 113.458 GPRESSURE: 36120 65.7257 -31.6361 -169.941 -13.7959 67.2193 -33.2406 -171.89 25.1724 107.757 PRESSAVG: 36120 16.2179 -21.381 -73.6306 -37.3415 4.14907 -8.02151 -108.125 92.5344 -3.73048 GPRESSAVG: 36120 17.0974 -21.6754 -74.7118 -41.7194 1.34736 -6.03792 -109.145 93.6301 -2.15671 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36120 CPU: 211.882, 0.00576683/step Wall: 211.882, 0.00576683/step, 0.000768911 hours remaining, 241.773438 MB of memory in use. ENERGY: 36120 1808.1342 10884.8577 13648.5667 118.4190 -242601.4389 11621.3374 84.3576 0.0000 20206.8578 -184228.9085 116.1291 -204435.7663 -184085.0089 116.1081 49.2704 80.2339 762706.9230 5.5455 5.4294 PRESSURE: 36160 25.8917 23.9289 -153.7 -18.7717 -94.6834 -39.3235 -125.916 -6.47604 -129.956 GPRESSURE: 36160 76.8395 8.19345 -93.7616 -10.6952 -92.5611 -37.9914 -109.218 -17.6323 -89.8049 PRESSAVG: 36160 4.82453 53.0304 -78.3408 19.5284 12.6845 -30.6434 -65.359 29.5127 3.67752 GPRESSAVG: 36160 3.62215 53.6 -78.5484 11.3276 14.0113 -38.5647 -63.867 31.504 3.53642 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36160 CPU: 212.112, 0.00576509/step Wall: 212.112, 0.00576509/step, 0.000704622 hours remaining, 241.773438 MB of memory in use. ENERGY: 36160 1842.0349 10887.5327 13620.8495 118.1534 -242635.8316 11636.9410 80.7407 0.0000 20252.0718 -184197.5076 116.3889 -204449.5795 -184055.8555 116.0233 -66.2491 -35.1755 763031.3103 7.0622 7.0566 PRESSURE: 36200 12.3999 52.9171 -57.7029 25.398 76.1633 116.799 -25.1906 114.759 153.095 GPRESSURE: 36200 72.2553 99.3562 -5.21463 57.4044 104.654 118.446 -58.0919 105.373 158.123 PRESSAVG: 36200 -48.9205 18.4697 -110.467 -21.6188 35.6448 39.6652 -80.3203 54.8322 -8.21561 GPRESSAVG: 36200 -46.4458 20.4714 -108.551 -12.053 35.4571 41.8464 -79.5547 53.2397 -10.5354 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36200 CPU: 212.342, 0.00573116/step Wall: 212.342, 0.00573116/step, 0.000636796 hours remaining, 241.773438 MB of memory in use. ENERGY: 36200 1819.3941 10874.1110 13675.0684 113.7280 -242646.0561 11627.3980 85.4016 0.0000 20269.5635 -184181.3915 116.4895 -204450.9550 -184036.0478 116.1809 80.5527 111.6775 763366.0765 -7.1638 -7.1747 LDB: ============= START OF LOAD BALANCING ============== 225.05 LDB: ============== END OF LOAD BALANCING =============== 225.05 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 225.052 PRESSURE: 36240 61.2684 -25.353 -116.227 -2.92811 67.9313 137.865 -69.7167 108.584 -63.7295 GPRESSURE: 36240 71.9124 -39.4936 -90.1948 38.694 88.1476 166.048 -68.8493 45.7991 4.38525 PRESSAVG: 36240 44.6973 -52.324 -89.5438 -55.398 -68.324 62.6377 -57.4283 49.8358 -27.9219 GPRESSAVG: 36240 40.3098 -56.029 -86.5262 -55.8628 -66.7739 63.183 -62.723 51.4203 -26.2589 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36240 CPU: 212.577, 0.00587413/step Wall: 212.577, 0.00587412/step, 0.000587412 hours remaining, 241.667969 MB of memory in use. ENERGY: 36240 1873.9126 10879.3842 13647.5465 110.6443 -242929.9188 11867.8185 85.3467 0.0000 20287.8707 -184177.3953 116.5947 -204465.2660 -184036.4338 116.4173 21.8234 54.8151 762787.3276 -17.1829 -17.5743 PRESSURE: 36280 -179.48 -30.2161 -190.936 8.09571 -3.8117 -19.4874 -107.258 -58.3796 127.307 GPRESSURE: 36280 -114.239 -89.0373 -163.171 31.9877 29.6809 -21.5211 -195.163 -25.0159 132.868 PRESSAVG: 36280 -83.8201 37.3567 -154.934 71.4625 63.4229 85.8548 -89.8944 49.1828 2.61475 GPRESSAVG: 36280 -81.6619 41.5435 -159.34 69.9999 61.9252 83.9938 -95.7979 46.4184 1.8456 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36280 CPU: 212.806, 0.00572408/step Wall: 212.806, 0.00572409/step, 0.000508808 hours remaining, 241.753906 MB of memory in use. ENERGY: 36280 1835.6083 10868.9310 13656.4038 118.3357 -242436.2680 11563.2994 98.6256 0.0000 20171.5801 -184123.4841 115.9263 -204295.0642 -183984.4910 116.4169 -18.6616 16.1034 763525.1845 -5.9275 -5.9637 PRESSURE: 36320 -139.409 128.473 18.6525 144.964 -52.4608 93.7605 94.118 94.3034 -130.234 GPRESSURE: 36320 -59.1424 130.456 77.3613 117.359 -34.9543 99.9351 67.9563 101.569 -135.706 PRESSAVG: 36320 -84.6909 -2.53799 -135.512 25.3387 50.1513 49.7917 -54.1736 30.3764 -19.9637 GPRESSAVG: 36320 -84.6856 -10.9978 -138.932 26.1996 50.0186 53.5534 -50.9843 24.6628 -19.6165 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36320 CPU: 213.035, 0.00573303/step Wall: 213.035, 0.00573303/step, 0.000445902 hours remaining, 241.753906 MB of memory in use. ENERGY: 36320 1832.2257 10858.0679 13667.5473 116.6704 -242498.8251 11535.7717 95.3948 0.0000 20249.4630 -184143.6843 116.3739 -204393.1473 -183999.2618 116.1965 -107.3680 -76.6010 763497.4340 -18.1678 -18.0945 LDB: ============= START OF LOAD BALANCING ============== 225.627 LDB: Largest compute 2330 load 0.067179 is 18.7% of average load 0.359266 LDB: Average compute 0.009972 is 2.8% of average load 0.359266 LDB: TIME 225.628 LOAD: AVG 0.359266 MAX 0.407556 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 None MEM: 241.773 MB LDB: TIME 225.628 LOAD: AVG 0.359266 MAX 0.407556 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 241.777 MB LDB: TIME 225.629 LOAD: AVG 0.359266 MAX 0.400753 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 241.777 MB LDB: ============== END OF LOAD BALANCING =============== 225.631 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 225.634 PRESSURE: 36360 41.4639 -20.1757 -125.1 -6.29153 41.8907 9.98297 -86.4029 20.357 2.79683 GPRESSURE: 36360 67.2406 -19.4029 -121.805 -1.52173 85.5173 44.4627 -102.55 71.5594 33.2182 PRESSAVG: 36360 -71.2233 8.57812 -136.446 22.0175 54.4375 65.7479 -77.9271 73.8622 9.68221 GPRESSAVG: 36360 -71.7899 19.3077 -133.05 23.3774 53.2798 65.884 -72.7423 83.0369 10.6059 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36360 CPU: 213.272, 0.00592315/step Wall: 213.272, 0.00592314/step, 0.000394876 hours remaining, 243.527344 MB of memory in use. ENERGY: 36360 1815.8488 10952.8367 13635.1035 116.5098 -242299.4870 11316.3605 87.2200 0.0000 20248.7374 -184126.8703 116.3698 -204375.6077 -183988.4578 116.6179 28.7171 61.9920 763235.5983 -2.3678 -2.6347 PRESSURE: 36400 12.8505 33.0049 -46.5956 19.4818 123.533 56.7965 -32.1366 110.383 -173.693 GPRESSURE: 36400 74.9655 63.6201 -79.0986 67.078 128.676 98.6866 -41.6667 108.197 -133.845 PRESSAVG: 36400 -6.10663 -4.88201 -72.4677 -4.10841 -3.433 18.7715 -43.466 42.4956 7.93511 GPRESSAVG: 36400 -6.72969 -7.9446 -72.6324 -4.58002 -1.57257 17.0885 -46.6432 39.7195 8.02101 TIMING: 36400 CPU: 213.498, 0.00564373/step Wall: 213.498, 0.00564374/step, 0.000313541 hours remaining, 243.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 36400 1798.8276 10814.6702 13621.2562 119.6214 -242361.7351 11550.4832 85.2786 0.0000 20314.4702 -184057.1278 116.7475 -204371.5980 -183914.0219 116.6817 -12.4364 23.2654 762485.2699 -0.5348 -0.0937 PRESSURE: 36440 -134.52 -23.4124 40.0299 -60.5012 -73.8783 -64.2239 31.8684 10.5658 -293.598 GPRESSURE: 36440 -71.2713 -7.30267 24.316 -66.9441 -50.8659 -89.5926 19.8404 -37.2611 -291.867 PRESSAVG: 36440 -13.6577 42.5127 -47.9165 12.9135 71.1511 24.818 -49.9959 98.6388 9.89852 GPRESSAVG: 36440 -10.5204 41.9643 -48.4758 15.2044 66.4364 27.752 -54.1797 91.177 11.0222 TIMING: 36440 CPU: 213.724, 0.00565685/step Wall: 213.724, 0.00565684/step, 0.000251415 hours remaining, 243.683594 MB of memory in use. ENERGY: 36440 1839.0799 10845.4537 13681.5688 118.3834 -242383.8804 11459.1770 78.7960 0.0000 20319.3224 -184042.0991 116.7754 -204361.4216 -183897.9515 116.8534 -167.3320 -138.0014 763132.3851 22.4640 22.3127 PRESSURE: 36480 21.4084 13.033 21.074 -38.5163 46.4369 2.71803 -0.857965 34.6534 -109.777 GPRESSURE: 36480 23.5444 23.4422 13.6572 -78.1694 96.1381 19.6413 67.0633 -12.523 -57.8928 PRESSAVG: 36480 -12.0102 20.7176 -12.9151 -20.8487 9.41261 25.5587 -26.0122 77.0247 -18.9814 GPRESSAVG: 36480 -14.3698 21.0354 -13.5075 -22.471 15.0187 24.78 -13.8558 83.8044 -20.9983 TIMING: 36480 CPU: 213.948, 0.00561423/step Wall: 213.948, 0.00561424/step, 0.000187141 hours remaining, 243.683594 MB of memory in use. ENERGY: 36480 1807.9131 10895.8901 13648.7279 131.7032 -242219.6516 11347.9416 87.5493 0.0000 20283.7220 -184016.2043 116.5708 -204299.9263 -183869.1807 116.9168 -13.9772 20.5966 762761.0249 -7.1930 -6.7831 PRESSURE: 36520 -213.376 35.5641 -85.4987 -5.49699 -38.6672 -19.6042 -127.848 -15.0008 -5.59844 GPRESSURE: 36520 -149.912 39.414 -99.4077 -12.4387 -18.9317 -51.0234 -99.907 28.8604 5.91163 PRESSAVG: 36520 -3.78446 30.1196 -84.9106 -25.5988 20.3747 4.27048 -119.31 22.9502 34.3455 GPRESSAVG: 36520 -0.844239 24.9363 -81.4813 -24.1507 17.2271 2.46032 -125.879 21.1452 34.6319 TIMING: 36520 CPU: 214.175, 0.0056538/step Wall: 214.175, 0.0056538/step, 0.00012564 hours remaining, 243.921875 MB of memory in use. ENERGY: 36520 1812.8286 10882.2651 13618.5661 116.8465 -242378.5924 11469.6191 83.2235 0.0000 20359.3122 -184035.9313 117.0052 -204395.2434 -183887.4130 116.7364 -85.8807 -54.3107 763101.5582 16.9786 17.0049 PRESSURE: 36560 -84.0691 -47.074 -51.5971 -54.3366 -209.179 17.6022 -92.0306 18.8961 137.927 GPRESSURE: 36560 -68.5749 -24.1998 -62.5751 -80.7414 -177.799 42.6768 -103.062 62.0849 179.769 PRESSAVG: 36560 -22.9679 39.111 -26.7171 20.7075 44.347 44.8444 -78.9803 52.2804 -14.4529 GPRESSAVG: 36560 -27.5172 44.5329 -29.6747 16.3487 49.9781 46.6104 -84.9358 52.0549 -15.198 TIMING: 36560 CPU: 214.402, 0.00568625/step Wall: 214.402, 0.00568624/step, 6.31805e-05 hours remaining, 243.921875 MB of memory in use. ENERGY: 36560 1821.7915 10816.3501 13631.7511 119.4566 -242472.1638 11568.4732 91.0582 0.0000 20416.6529 -184006.6302 117.3348 -204423.2830 -183861.8803 116.9291 -51.7737 -22.2015 762999.6350 2.3088 2.4210 PRESSURE: 36600 -194.688 -29.2693 -45.7196 -19.8685 -28.2555 247.306 -93.463 239.477 38.0795 GPRESSURE: 36600 -116.62 -35.1904 -64.2357 12.4834 -40.1063 196.215 -0.362643 174.149 72.7311 PRESSAVG: 36600 -34.8294 -33.6857 -20.0568 -31.17 41.7484 106.263 -62.0828 104.762 -11.1842 GPRESSAVG: 36600 -30.5161 -34.4081 -20.1264 -30.3934 36.4903 96.8292 -52.2767 110.668 -11.5355 TIMING: 36600 CPU: 214.629, 0.0056835/step Wall: 214.629, 0.0056835/step, 0 hours remaining, 243.964844 MB of memory in use. ENERGY: 36600 1824.4884 10829.4105 13659.1860 130.5990 -242289.8689 11422.0249 90.9848 0.0000 20331.9621 -184001.2132 116.8481 -204333.1753 -183858.0358 116.8048 -61.6213 -27.9983 763852.3079 -1.4218 -1.8538 TCL: Setting parameter langevintemp to 120 TCL: Setting parameter langevinpistontemp to 120 TCL: Running for 600 steps PRESSURE: 36600 -197.498 -29.4388 -46.6485 -20.0378 -27.6516 247.994 -94.3923 240.165 35.3837 GPRESSURE: 36600 -116.76 -35.1825 -64.3559 12.4915 -40.1086 196.526 -0.483255 174.461 72.6992 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 36600 1824.4884 10829.4105 13659.1860 130.5990 -242289.8693 11422.0250 90.9848 0.0000 20331.4428 -184001.7328 116.8451 -204333.1756 -183857.8141 116.8451 -63.2553 -28.0564 763852.3079 -63.2553 -28.0564 PRESSURE: 36640 192.185 -28.1446 -53.9344 -24.1831 -45.0095 45.2451 -56.0054 8.9397 -73.3559 GPRESSURE: 36640 162.392 -90.7899 -104.471 31.2586 33.0132 69.711 29.8806 114.502 -34.9809 PRESSAVG: 36640 -56.0665 -62.2656 41.6547 -52.1866 48.5684 128.326 17.1496 107.392 7.7253 GPRESSAVG: 36640 -63.6011 -64.3249 39.4642 -49.1023 55.2061 134.789 17.0806 105.938 9.5854 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36640 CPU: 214.872, 0.0057637/step Wall: 214.872, 0.0057637/step, 0.000896576 hours remaining, 243.964844 MB of memory in use. ENERGY: 36640 1824.9518 10904.9792 13606.2161 129.9276 -242754.9919 11757.7056 90.1193 0.0000 20445.3751 -183995.7172 117.4999 -204441.0923 -183848.4974 116.9244 24.6065 53.4748 763196.0520 0.0757 0.3968 PRESSURE: 36680 -242.463 25.1472 3.52858 7.71278 -132.393 136.347 70.1805 135.05 -238.129 GPRESSURE: 36680 -182.248 3.24275 -19.6916 57.6651 -128.993 153.12 -37.7107 61.6328 -207.6 PRESSAVG: 36680 -61.3013 -67.0445 -101.946 -73.7897 57.0933 95.3462 -76.6971 72.2252 14.1348 GPRESSAVG: 36680 -53.9459 -66.007 -97.1604 -73.7002 47.0225 94.7248 -79.7772 64.8314 16.6295 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36680 CPU: 215.103, 0.00576484/step Wall: 215.103, 0.00576484/step, 0.0008327 hours remaining, 243.964844 MB of memory in use. ENERGY: 36680 1853.2676 10939.5122 13625.7151 113.8228 -242310.5798 11428.0955 87.8839 0.0000 20291.8190 -183970.4637 116.6174 -204262.2827 -183826.6241 117.1092 -204.3284 -172.9471 764206.3890 3.3089 3.2353 PRESSURE: 36720 53.4536 69.4315 -119.722 37.3784 -44.3674 23.2984 -21.2946 64.9177 77.134 GPRESSURE: 36720 20.472 75.8367 -124.396 -0.864735 35.5658 28.3178 5.8074 112.858 115.071 PRESSAVG: 36720 -37.835 -71.2587 -113.864 -99.629 -3.72884 26.9247 -25.1377 58.8724 18.9802 GPRESSAVG: 36720 -43.9787 -66.9018 -117.418 -98.7948 3.94111 26.6351 -26.6546 66.5228 18.4117 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36720 CPU: 215.333, 0.0057438/step Wall: 215.333, 0.0057438/step, 0.00076584 hours remaining, 243.964844 MB of memory in use. ENERGY: 36720 1789.2685 10890.6709 13665.7588 115.7189 -242451.6633 11586.7210 87.9895 0.0000 20381.2968 -183934.2388 117.1316 -204315.5356 -183785.2729 117.0003 28.7401 57.0364 763604.8534 -7.5279 -7.2087 PRESSURE: 36760 140.478 -51.8311 -114.46 -86.6819 42.0935 69.3601 -45.2467 147.405 -56.5046 GPRESSURE: 36760 172.791 -87.2027 -115.255 -85.3905 67.5449 56.6095 4.64533 179.201 -24.8943 PRESSAVG: 36760 9.38206 45.6183 -164.053 9.25971 7.37078 42.9238 -62.4607 97.4266 5.36812 GPRESSAVG: 36760 11.5904 37.872 -160.907 8.51784 2.05679 45.487 -62.7249 95.309 7.55505 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36760 CPU: 215.561, 0.00571829/step Wall: 215.561, 0.00571829/step, 0.000698902 hours remaining, 243.964844 MB of memory in use. ENERGY: 36760 1832.6965 10942.6492 13616.4628 123.0921 -242430.1617 11587.4804 89.1048 0.0000 20393.3238 -183845.3521 117.2007 -204238.6759 -183695.3580 117.1505 42.0222 71.8139 763096.5079 7.3737 7.0674 PRESSURE: 36800 -0.253034 -36.2188 -15.1867 -54.4575 187.941 72.2997 14.3048 138.527 12.8717 GPRESSURE: 36800 11.9114 -18.6232 -31.3437 -79.3383 239.184 56.3503 -1.94639 161.02 57.7405 PRESSAVG: 36800 22.5348 3.51484 -37.5027 -20.6276 35.0672 101.786 5.99611 175.23 -12.3059 GPRESSAVG: 36800 22.68 5.23756 -41.2892 -23.1507 41.5593 101.774 8.14152 170.846 -18.095 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36800 CPU: 215.787, 0.00564697/step Wall: 215.787, 0.00564698/step, 0.000627442 hours remaining, 243.964844 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: 36800 1892.1027 10912.6087 13661.9524 130.1654 -242679.3649 11769.7767 86.2861 0.0000 20404.5329 -183821.9398 117.2651 -204226.4727 -183682.0358 117.3533 66.8532 102.9452 762811.6865 15.0987 15.3814 PRESSURE: 36840 -239.736 71.8117 -87.5973 52.2846 109.933 261.719 -99.004 249.431 201.393 GPRESSURE: 36840 -175.665 53.0569 -93.8184 88.3061 91.5723 288.14 -169.176 246.927 245.089 PRESSAVG: 36840 -25.0625 20.167 -72.9583 -0.451219 58.3353 130.305 -63.9071 159.867 35.3377 GPRESSAVG: 36840 -25.4134 19.8284 -71.0822 0.0363134 54.2057 134.026 -66.2762 162.571 38.6701 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36840 CPU: 216.015, 0.00569271/step Wall: 216.015, 0.00569271/step, 0.000569271 hours remaining, 243.964844 MB of memory in use. ENERGY: 36840 1866.7513 10944.7376 13612.5223 117.7647 -242677.2737 11793.4370 80.3624 0.0000 20478.7715 -183782.9268 117.6918 -204261.6984 -183638.5606 117.6567 23.8632 53.6657 763290.4692 22.8702 22.4875 PRESSURE: 36880 172.165 -99.2951 -48.4613 -118.406 126.179 7.4233 -74.3864 5.64984 -180.916 GPRESSURE: 36880 135.582 -88.7289 -29.0853 -104.744 178.812 -4.57941 -60.4692 66.9939 -95.1519 PRESSAVG: 36880 -13.4255 12.1733 14.6314 -9.38536 4.50326 83.1149 -1.91306 66.6447 -19.9107 GPRESSAVG: 36880 -14.7857 16.3032 17.4377 -10.2705 8.43933 80.0145 -4.5432 66.875 -21.4816 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36880 CPU: 216.246, 0.00576107/step Wall: 216.246, 0.00576108/step, 0.000512096 hours remaining, 243.964844 MB of memory in use. ENERGY: 36880 1833.1679 10843.9037 13649.7265 125.2859 -242398.3754 11520.9781 84.8468 0.0000 20586.1453 -183754.3212 118.3089 -204340.4665 -183612.7264 117.7776 39.1424 73.0805 763600.2739 -9.6110 -9.2760 PRESSURE: 36920 60.0757 35.7106 -16.4581 21.9371 133.154 150.333 -60.3233 157.285 -84.6413 GPRESSURE: 36920 145.705 -50.4187 24.0918 41.4713 144.953 164.624 -125.116 85.0153 -75.4086 PRESSAVG: 36920 -11.0527 -72.6959 -28.8017 -82.0538 15.7625 82.0039 -74.5158 78.5016 1.00386 GPRESSAVG: 36920 -12.3661 -75.1788 -33.1014 -82.8471 14.9986 76.2882 -66.7646 76.4484 2.36668 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36920 CPU: 216.475, 0.00574831/step Wall: 216.475, 0.00574831/step, 0.000447091 hours remaining, 243.964844 MB of memory in use. ENERGY: 36920 1844.2875 10901.9690 13654.0970 126.0275 -242541.0218 11689.8444 85.8792 0.0000 20568.8559 -183670.0613 118.2095 -204238.9172 -183526.0344 117.9094 36.1962 71.7500 762779.4392 1.9046 1.6664 PRESSURE: 36960 -277.018 78.9131 -75.3904 57.8403 -1.25601 20.0972 -86.8398 39.545 179.6 GPRESSURE: 36960 -177.002 129.726 -58.9354 -7.15965 -42.4682 21.7011 -102.691 -13.8204 228.351 PRESSAVG: 36960 -18.5936 8.12794 -117.297 -7.94666 40.093 91.4079 -144.535 108.708 21.4097 GPRESSAVG: 36960 -15.2923 11.065 -115.522 -6.06829 36.6076 90.3476 -147.91 111.449 21.3789 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36960 CPU: 216.705, 0.00574638/step Wall: 216.705, 0.00574638/step, 0.000383092 hours remaining, 243.964844 MB of memory in use. ENERGY: 36960 1840.2132 10899.6805 13636.6172 122.4690 -242445.8003 11630.3872 89.0462 0.0000 20576.9553 -183650.4316 118.2560 -204227.3869 -183506.5275 117.9468 -32.8913 2.9602 762972.7373 14.3030 14.2314 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 37000 WRITING COORDINATES TO RESTART FILE AT STEP 37000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 37000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 37000 -168.932 -24.1969 -149.938 -57.7227 -211.588 70.172 -128.645 68.1859 -4.89313 GPRESSURE: 37000 -146.67 -65.3243 -185.007 -138.645 -157.361 48.4932 -174.909 114.136 13.5842 PRESSAVG: 37000 -50.0725 49.7403 -63.9229 19.023 90.2067 90.0251 -57.896 96.2952 -18.3499 GPRESSAVG: 37000 -51.3132 39.8994 -64.2656 17.7495 91.8753 96.9586 -66.6706 93.7066 -18.7809 TIMING: 37000 CPU: 216.957, 0.00630357/step Wall: 216.957, 0.00630356/step, 0.000350198 hours remaining, 243.925781 MB of memory in use. ENERGY: 37000 1843.1493 11009.8276 13688.3560 124.5338 -242338.0309 11494.9208 90.3705 0.0000 20487.0663 -183599.8067 117.7395 -204086.8730 -183451.9634 117.7175 -128.4710 -96.8157 763018.0516 7.2614 7.2604 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 37000 PRESSURE: 37040 40.0195 -73.4381 87.57 -93.2229 166.222 16.1244 73.4283 18.3095 152.628 GPRESSURE: 37040 61.3546 -90.2977 129.414 -33.046 235.64 -86.7193 -4.78881 113.052 167.781 PRESSAVG: 37040 -45.7675 27.8503 -59.7839 -0.485847 63.2985 23.8743 -56.9237 21.4146 36.7302 GPRESSAVG: 37040 -46.0208 37.6721 -63.4246 2.681 64.0972 22.3867 -47.9051 25.0957 36.2187 TIMING: 37040 CPU: 217.186, 0.00570958/step Wall: 217.186, 0.00570958/step, 0.000253759 hours remaining, 243.925781 MB of memory in use. ENERGY: 37040 1843.0819 10978.3711 13656.9100 119.8418 -242511.8639 11728.3651 93.8151 0.0000 20518.9933 -183572.4855 117.9229 -204091.4788 -183428.7248 118.0746 119.6231 154.9253 762722.5615 18.0871 18.0983 PRESSURE: 37080 -102.312 -16.856 -237.134 -16.5703 -31.5233 0.649954 -229.177 43.9968 -117.587 GPRESSURE: 37080 -46.3242 -42.5319 -156.353 -35.0779 -24.6085 -42.0566 -161.534 55.8214 -84.119 PRESSAVG: 37080 -76.1015 0.278569 -40.7173 -8.56923 100.181 -17.5308 -41.5727 5.41449 -0.370417 GPRESSAVG: 37080 -73.7463 -7.141 -32.3346 -15.1106 97.3005 -18.809 -44.9165 7.73935 0.466185 TIMING: 37080 CPU: 217.415, 0.00574074/step Wall: 217.415, 0.00574075/step, 0.000191358 hours remaining, 243.925781 MB of memory in use. ENERGY: 37080 1825.1063 10917.0227 13680.2346 126.7047 -242390.9177 11684.0821 89.8189 0.0000 20504.9326 -183563.0158 117.8421 -204067.9484 -183418.5760 118.3335 -83.8076 -51.6839 763347.7718 7.9030 8.0068 PRESSURE: 37120 -28.6801 -51.8911 13.4737 -25.99 -131.311 -20.1424 21.1413 -0.360872 54.1058 GPRESSURE: 37120 -16.9118 6.90037 71.8115 12.7569 -52.6163 -11.8369 13.4194 -32.8216 68.7987 PRESSAVG: 37120 -5.61832 11.5187 -18.1569 24.3724 -11.9276 6.84677 -9.71423 41.8047 12.867 GPRESSAVG: 37120 -1.14208 15.7591 -27.3125 28.5103 -12.4041 6.5328 -8.90905 35.5683 7.59175 TIMING: 37120 CPU: 217.645, 0.0057456/step Wall: 217.645, 0.0057456/step, 0.00012768 hours remaining, 243.964844 MB of memory in use. ENERGY: 37120 1825.4164 10913.7672 13662.1442 126.3332 -242148.6784 11397.5405 92.8330 0.0000 20553.7587 -183576.8851 118.1227 -204130.6438 -183430.1823 117.9083 -35.2950 -0.2431 763713.6460 -1.5596 -1.9848 PRESSURE: 37160 -95.9427 69.8444 -12.7795 115.725 131.83 202.037 -16.1962 219.029 40.4823 GPRESSURE: 37160 -80.6077 94.4572 -2.24986 67.0778 162.784 195.625 60.8336 242.097 79.9874 PRESSAVG: 37160 -31.0498 26.226 -21.7212 60.3619 33.3583 123.915 -21.706 141.809 6.82165 GPRESSAVG: 37160 -38.911 24.2256 -15.832 61.6314 38.7868 127.944 -18.773 136.782 9.59151 TIMING: 37160 CPU: 217.876, 0.0057643/step Wall: 217.876, 0.00576429/step, 6.40477e-05 hours remaining, 243.968750 MB of memory in use. ENERGY: 37160 1822.5157 10970.2473 13624.4930 118.2647 -242414.0368 11616.8888 87.6924 0.0000 20589.5696 -183584.3653 118.3285 -204173.9349 -183431.8632 118.2058 25.4565 54.0547 763676.6756 3.0434 3.1558 PRESSURE: 37200 -44.54 -44.1768 -114.52 11.6662 -33.0446 289.276 -123.203 295.927 -409.896 GPRESSURE: 37200 -1.76798 5.82288 -70.4256 34.3557 42.2492 304.968 -53.919 255.751 -437.959 PRESSAVG: 37200 -4.18519 -51.1841 -61.5633 3.32449 47.5614 100.976 -65.4461 117.012 -3.78967 GPRESSAVG: 37200 0.535514 -48.7726 -64.3076 -0.622467 40.9426 100.016 -62.4136 121.775 -2.97672 TIMING: 37200 CPU: 218.107, 0.00577632/step Wall: 218.107, 0.00577633/step, 0 hours remaining, 243.968750 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: 37200 1846.1640 11021.9368 13647.2743 127.0917 -242388.8440 11608.6916 86.4021 0.0000 20508.6324 -183542.6510 117.8634 -204051.2834 -183399.0097 118.1833 -162.4937 -132.4927 763850.4990 13.1955 12.8338 TCL: Setting parameter langevintemp to 121 TCL: Setting parameter langevinpistontemp to 121 TCL: Running for 600 steps PRESSURE: 37200 -46.9485 -44.6619 -113.371 11.1811 -33.2924 290.428 -122.054 297.079 -412.599 GPRESSURE: 37200 -1.5033 5.96249 -70.6816 34.4953 42.317 305.023 -54.1751 255.807 -438.189 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: 37200 1846.1640 11021.9368 13647.2743 127.0917 -242388.8444 11608.6917 86.4021 0.0000 20508.1056 -183543.1782 117.8604 -204051.2837 -183400.6370 117.8604 -164.2798 -132.4584 763850.4990 -164.2798 -132.4584 PRESSURE: 37240 -14.0775 31.5435 21.7019 46.8753 153.771 -2.61951 11.537 15.615 -41.0219 GPRESSURE: 37240 -5.19708 -20.171 -37.5155 13.1894 126.91 -27.3551 -78.2281 63.632 60.9266 PRESSAVG: 37240 -5.28986 -75.5688 -14.7546 -39.2401 -11.4131 123.804 -21.4375 132.393 -0.526337 GPRESSAVG: 37240 -9.23937 -72.7907 -11.1912 -34.475 -7.56783 121.35 -30.5924 143.443 0.2435 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 37240 CPU: 218.349, 0.00573802/step Wall: 218.349, 0.00573802/step, 0.000892581 hours remaining, 243.968750 MB of memory in use. ENERGY: 37240 1860.8945 10931.2091 13655.3992 135.5101 -242255.0128 11474.0807 88.5696 0.0000 20602.0095 -183507.3401 118.4000 -204109.3496 -183360.9274 118.0701 32.8905 60.8799 763900.6836 -5.7431 -5.5212 PRESSURE: 37280 -35.1877 -108.627 -97.4535 -141.416 152.899 133.428 -115.013 172.981 168.299 GPRESSURE: 37280 39.7101 -70.8065 -116.194 -59.7071 184.741 127.943 -124.693 206.363 165.579 PRESSAVG: 37280 -49.5105 34.8825 -126.324 27.0451 0.757928 91.4794 -141.946 121.181 43.6398 GPRESSAVG: 37280 -44.4619 30.8175 -125.173 22.7669 -1.29369 98.1992 -140.636 107.098 40.5835 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 37280 CPU: 218.581, 0.00579147/step Wall: 218.581, 0.00579147/step, 0.000836546 hours remaining, 243.968750 MB of memory in use. ENERGY: 37280 1876.6409 10866.0193 13641.5789 127.4439 -242399.4100 11672.3003 87.3131 0.0000 20621.6979 -183506.4157 118.5132 -204128.1136 -183360.9376 118.3682 95.3367 130.0098 763190.3915 -1.7043 -1.7240 PRESSURE: 37320 66.2935 43.1264 -102.677 -19.3826 76.132 14.1759 -69.5288 46.5104 -74.0878 GPRESSURE: 37320 101.399 -18.3177 -114.364 -40.2321 90.7229 32.9111 34.356 61.5218 -28.8218 PRESSAVG: 37320 -14.1179 -22.3926 -121.335 -75.0337 12.5658 68.7869 -116.053 106.747 -0.0307746 GPRESSAVG: 37320 -17.2953 -27.0072 -128.393 -65.7428 11.281 67.7303 -103.265 107.439 4.28822 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 37320 CPU: 218.81, 0.00570981/step Wall: 218.81, 0.0057098/step, 0.000761307 hours remaining, 243.929688 MB of memory in use. ENERGY: 37320 1879.9567 10903.1451 13657.6273 134.1664 -242444.4482 11609.6201 88.6022 0.0000 20628.4686 -183542.8619 118.5521 -204171.3304 -183395.2540 118.5801 22.7792 54.4334 763870.4823 -0.5276 -0.5754 PRESSURE: 37360 -352.916 116.904 -80.7906 48.1356 -190.798 67.3494 -14.1964 69.9222 -271.799 GPRESSURE: 37360 -314.829 122.058 -131.728 25.9078 -154.725 50.8471 -0.0592363 86.3039 -249.143 PRESSAVG: 37360 -70.5824 19.6123 -139.121 -47.0001 36.8621 57.6201 -87.992 76.5906 -24.515 GPRESSAVG: 37360 -68.8003 19.1146 -137.665 -55.0425 32.8204 53.8194 -98.2378 81.72 -22.9285 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 37360 CPU: 219.039, 0.00572642/step Wall: 219.039, 0.00572642/step, 0.000699896 hours remaining, 243.929688 MB of memory in use. ENERGY: 37360 1879.7001 10968.8166 13679.7803 122.3558 -242262.1502 11448.4760 88.6764 0.0000 20526.4507 -183547.8943 117.9658 -204074.3450 -183402.1270 118.2016 -271.8377 -239.5657 764648.2268 -19.4118 -19.6361 PRESSURE: 37400 -93.358 -1.44339 -227.8 -33.422 -5.71462 -55.1808 -150.793 -46.9534 257.904 GPRESSURE: 37400 -159.263 1.16086 -232.569 -18.4435 85.7028 -65.4057 -235.978 57.1249 327.279 PRESSAVG: 37400 -21.8322 73.7384 -138.933 22.7376 4.13287 63.9244 -71.019 65.6913 13.4088 GPRESSAVG: 37400 -28.0542 81.9585 -136.529 24.1814 13.6525 67.6705 -73.0593 58.6296 11.5891 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 37400 CPU: 219.268, 0.00572732/step Wall: 219.268, 0.00572732/step, 0.000636369 hours remaining, 243.929688 MB of memory in use. ENERGY: 37400 1877.8441 10908.0830 13670.8992 126.6497 -242327.6619 11576.7365 85.0958 0.0000 20605.2859 -183477.0677 118.4189 -204082.3536 -183330.4416 118.3539 52.9437 84.5730 764037.9361 -1.4302 -0.9375 PRESSURE: 37440 -191.571 1.13629 -41.5323 -9.62814 131.614 147.168 39.9723 181.612 -15.2009 GPRESSURE: 37440 -82.0698 40.0284 -33.4979 -108.666 154.87 123.014 64.1232 102.857 -30.8874 PRESSAVG: 37440 -57.8902 14.4011 -89.6644 -7.86126 115.569 -31.6917 -0.235925 -7.84714 9.92212 GPRESSAVG: 37440 -52.2053 8.4746 -86.8259 -10.0199 113.929 -30.5747 -1.32102 -6.50461 5.44016 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 37440 CPU: 219.496, 0.005705/step Wall: 219.496, 0.00570499/step, 0.000570499 hours remaining, 244.121094 MB of memory in use. ENERGY: 37440 1864.1890 10940.3090 13659.8479 120.3038 -242448.1163 11700.6404 83.1719 0.0000 20646.5414 -183433.1129 118.6560 -204079.6544 -183284.8843 118.6946 -25.0524 13.9709 763422.9205 22.5336 22.3878 PRESSURE: 37480 48.6336 2.05498 -211.579 7.0356 -13.7033 -45.1923 -143.626 25.0863 79.4712 GPRESSURE: 37480 78.1222 26.9362 -195.934 15.5648 6.18686 -63.779 -91.1079 134.938 116.989 PRESSAVG: 37480 -103.525 -37.6717 -128.552 -38.0354 82.4255 37.3419 -59.1986 92.4383 -15.98 GPRESSAVG: 37480 -103.866 -38.1607 -133.236 -28.8633 79.9249 33.2753 -53.8239 100.735 -13.0802 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 37480 CPU: 219.724, 0.00570445/step Wall: 219.724, 0.00570445/step, 0.000507062 hours remaining, 244.121094 MB of memory in use. ENERGY: 37480 1857.6933 10892.9577 13641.9502 122.3754 -242234.3903 11527.1260 85.9439 0.0000 20714.0707 -183392.2732 119.0440 -204106.3439 -183242.8873 118.6066 38.1338 67.0994 763326.9292 -12.3599 -12.3403 PRESSURE: 37520 -147.685 85.6608 17.0563 123.435 -75.7898 107.634 44.0689 173.583 -469.5 GPRESSURE: 37520 -142.223 75.8973 -10.0569 76.6672 -72.3377 128.192 37.4441 210.12 -376.755 PRESSAVG: 37520 -32.3397 26.4511 -77.7441 41.8306 -2.72528 32.0437 -20.3592 101.676 -3.66602 GPRESSAVG: 37520 -30.5061 28.7535 -75.3618 33.6751 -5.0316 30.6748 -18.0762 96.6894 -2.98028 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 37520 CPU: 219.952, 0.00570414/step Wall: 219.952, 0.00570415/step, 0.000443656 hours remaining, 244.128906 MB of memory in use. ENERGY: 37520 1861.4987 10943.5099 13650.5209 119.1808 -242029.3790 11272.3031 90.8294 0.0000 20740.9268 -183350.6094 119.1984 -204091.5362 -183197.7892 118.8876 -230.9914 -197.1053 763963.7780 -12.9103 -12.8393 PRESSURE: 37560 59.8731 -41.2334 -125.321 4.23982 -2.75055 32.0233 -134.228 72.6319 -31.4671 GPRESSURE: 37560 61.578 -4.03716 -119.048 36.4014 12.8303 118.169 -182.666 -37.7309 33.3939 PRESSAVG: 37560 -30.3832 -23.2746 -64.306 26.3765 -15.331 61.0968 -65.1815 122.743 23.2579 GPRESSAVG: 37560 -34.6031 -21.9325 -62.1618 30.4777 -14.8069 64.7547 -73.1465 124.982 25.4347 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 37560 CPU: 220.183, 0.00576085/step Wall: 220.183, 0.00576085/step, 0.000384056 hours remaining, 244.167969 MB of memory in use. ENERGY: 37560 1821.9394 10945.2509 13661.2717 117.8107 -242092.8200 11447.9459 90.0512 0.0000 20675.7817 -183332.7684 118.8240 -204008.5501 -183186.7498 118.7966 8.5518 35.9341 763103.1087 -7.4854 -7.9918 PRESSURE: 37600 -34.5624 61.9218 -56.7932 81.1572 57.8411 78.8353 -78.2559 107.54 30.6111 GPRESSURE: 37600 -19.1133 121.22 -71.4883 19.3101 129.449 23.1009 -52.805 169.211 61.0334 PRESSAVG: 37600 -10.4129 -74.9345 -123.561 -44.6026 88.5708 94.1467 -139.73 117.681 -1.05578 GPRESSAVG: 37600 -7.43029 -72.8472 -122.778 -49.7298 89.2885 91.407 -139.161 120.504 -4.25879 TIMING: 37600 CPU: 220.411, 0.00571034/step Wall: 220.411, 0.00571034/step, 0.000317241 hours remaining, 244.167969 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: 37600 1859.9957 10888.7073 13674.2317 125.5188 -242302.7940 11723.5183 87.9651 0.0000 20642.4251 -183300.4319 118.6323 -203942.8570 -183154.4370 118.8087 17.9633 57.1229 762368.7752 25.7007 25.8665 PRESSURE: 37640 -197.854 80.7619 -56.7714 54.5808 -100.055 110.658 -80.7255 95.7517 -42.543 GPRESSURE: 37640 -174.648 56.6966 -60.7446 3.5924 -76.0457 145.243 -66.5399 155.738 -0.689978 PRESSAVG: 37640 44.0735 -16.3081 -66.4574 -21.9441 48.847 75.4945 -100.539 85.798 17.1346 GPRESSAVG: 37640 41.1669 -18.8816 -66.484 -19.7582 51.4734 81.0343 -95.4671 80.7245 16.8303 TIMING: 37640 CPU: 220.64, 0.00572768/step Wall: 220.64, 0.00572768/step, 0.000254564 hours remaining, 244.167969 MB of memory in use. ENERGY: 37640 1882.7542 10912.5625 13680.2674 118.1567 -242142.1311 11395.3085 90.4329 0.0000 20759.2710 -183303.3778 119.3038 -204062.6488 -183156.7283 119.0480 -113.4839 -83.7947 763130.9833 36.6851 36.4902 PRESSURE: 37680 -17.6343 -13.7843 -199.291 -26.8601 75.7033 41.3146 -141.835 26.6845 123.845 GPRESSURE: 37680 48.433 -13.6505 -205.543 -64.0397 113.173 63.715 -100.371 -28.2681 119.814 PRESSAVG: 37680 -38.2395 40.2288 -106.743 20.4026 43.864 106.637 -89.3113 95.7652 4.72663 GPRESSAVG: 37680 -34.3785 43.7638 -104.717 15.707 39.6909 103.79 -91.3324 98.2265 5.8163 TIMING: 37680 CPU: 220.87, 0.00573999/step Wall: 220.87, 0.00573999/step, 0.000191333 hours remaining, 244.167969 MB of memory in use. ENERGY: 37680 1871.6450 10922.1548 13636.8370 125.2745 -242318.4557 11595.3917 81.4897 0.0000 20799.7187 -183285.9442 119.5363 -204085.6630 -183136.0215 119.1301 60.6379 93.8068 763065.7695 3.4504 3.7096 PRESSURE: 37720 72.3117 69.4298 -111.871 35.5891 67.2348 82.9671 -13.8136 78.6579 -243.436 GPRESSURE: 37720 103.872 102.322 -152.659 42.5536 105.587 70.8598 37.4738 100.155 -224.541 PRESSAVG: 37720 -6.80785 16.904 -133.557 -7.40149 39.7032 108.984 -50.478 89.944 2.55457 GPRESSAVG: 37720 -14.6983 11.5027 -138.555 -3.73551 47.2372 108.027 -52.0491 90.3285 2.31354 TIMING: 37720 CPU: 221.099, 0.00574191/step Wall: 221.099, 0.00574191/step, 0.000127598 hours remaining, 244.167969 MB of memory in use. ENERGY: 37720 1838.4151 10955.3183 13657.4101 117.0074 -242366.2183 11594.9384 88.6113 0.0000 20799.1254 -183315.3923 119.5329 -204114.5177 -183163.1480 119.0462 -34.6297 -5.0273 762873.2945 11.8166 11.6175 PRESSURE: 37760 -80.6132 -38.6924 -258.462 -60.9157 5.82208 123.05 -215.97 88.1053 51.9365 GPRESSURE: 37760 -32.0017 17.3345 -224.713 -126.954 35.0008 119.146 -182.692 129.901 78.9704 PRESSAVG: 37760 -37.1836 64.7227 -126.917 39.3237 23.6747 125.205 -53.2363 110.074 -30.6038 GPRESSAVG: 37760 -31.7698 70.8088 -126.84 39.2701 18.1471 120.864 -55.1523 105.744 -30.9036 TIMING: 37760 CPU: 221.329, 0.00573364/step Wall: 221.329, 0.00573364/step, 6.37071e-05 hours remaining, 244.128906 MB of memory in use. ENERGY: 37760 1853.0519 10922.8946 13679.9739 125.9936 -242122.6174 11406.9056 91.8985 0.0000 20740.2431 -183301.6564 119.1945 -204041.8995 -183153.6758 118.9440 -7.6182 27.3232 763012.3192 -14.7042 -14.8421 PRESSURE: 37800 -163.735 15.9952 52.8844 -6.22307 -136.699 305.548 65.6326 293.693 -102.55 GPRESSURE: 37800 -161.853 14.3395 91.738 1.8153 -55.5195 247.2 -21.4487 361.74 -94.2316 PRESSAVG: 37800 -99.017 7.17969 -47.2461 -15.3844 62.1984 115.443 -22.3249 91.1662 8.42046 GPRESSAVG: 37800 -103.043 7.02136 -47.5217 -17.0698 66.7289 117.573 -19.3044 97.1189 7.27442 TIMING: 37800 CPU: 221.558, 0.00571834/step Wall: 221.558, 0.00571834/step, 0 hours remaining, 244.128906 MB of memory in use. ENERGY: 37800 1882.7893 10995.0759 13606.2391 121.4431 -242052.0833 11338.0377 87.4552 0.0000 20734.4480 -183286.5949 119.1612 -204021.0429 -183145.5044 119.0935 -134.3282 -103.8679 763212.9899 -9.4661 -9.6798 TCL: Setting parameter langevintemp to 122 TCL: Setting parameter langevinpistontemp to 122 TCL: Running for 600 steps PRESSURE: 37800 -164.662 14.7506 52.4851 -7.4676 -138.316 305.236 65.2334 293.381 -102.02 GPRESSURE: 37800 -162.135 14.1854 91.7858 1.66118 -55.9091 247.135 -21.4008 361.675 -94.1994 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 37800 1882.7893 10995.0759 13606.2391 121.4431 -242052.0830 11338.0378 87.4552 0.0000 20733.9175 -183287.1251 119.1581 -204021.0426 -183142.7678 119.1581 -134.9996 -104.0812 763212.9899 -134.9996 -104.0812 PRESSURE: 37840 19.146 9.9007 -28.996 -28.5229 202.588 52.3187 -27.7336 63.8848 313.874 GPRESSURE: 37840 96.2019 13.7999 -46.3806 -95.441 208.086 24.3969 -41.9299 62.691 323.695 PRESSAVG: 37840 -43.7098 -0.447806 -41.3182 -24.3693 23.2224 113.75 -38.6204 109.133 -28.932 GPRESSAVG: 37840 -39.0242 -7.84464 -42.9939 -23.5478 18.6817 109.329 -36.98 115.295 -29.2795 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 37840 CPU: 221.799, 0.00573623/step Wall: 221.799, 0.00573623/step, 0.000892302 hours remaining, 244.167969 MB of memory in use. ENERGY: 37840 1847.9589 11060.1001 13674.2902 128.3958 -242325.9127 11562.9876 85.6596 0.0000 20703.0428 -183263.4778 118.9807 -203966.5206 -183115.2930 118.9431 178.5359 209.3277 762400.6400 -16.4731 -16.5407 PRESSURE: 37880 29.851 -50.7309 -94.8582 -97.4068 -59.6887 -39.6778 -91.1275 9.76228 9.10747 GPRESSURE: 37880 15.086 -16.5541 -70.8371 -73.6387 22.4665 39.7293 -26.7734 -3.12225 34.3971 PRESSAVG: 37880 -55.7707 62.3146 -62.1146 14.0058 83.0453 57.3636 -54.2831 89.4634 1.56669 GPRESSAVG: 37880 -58.822 59.9368 -58.2603 20.1213 85.089 61.8042 -61.9407 79.6596 3.30876 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 37880 CPU: 222.03, 0.00575612/step Wall: 222.03, 0.00575612/step, 0.000831439 hours remaining, 244.171875 MB of memory in use. ENERGY: 37880 1874.8668 10971.3923 13695.2542 135.3432 -242181.9733 11575.2769 87.0976 0.0000 20613.8358 -183228.9065 118.4680 -203842.7423 -183084.7822 119.2256 -6.9101 23.9832 762362.1028 9.6138 9.8586 PRESSURE: 37920 -205.881 88.9143 -166.301 53.6597 -181.827 -108.281 -165.829 -49.9798 103.203 GPRESSURE: 37920 -163.817 -4.30746 -177.516 12.4439 -144.609 -117.814 -135.801 -0.668499 123.971 PRESSAVG: 37920 -67.084 17.8162 -81.1437 -23.1078 41.4122 -8.21091 -85.5819 46.2294 -3.40433 GPRESSAVG: 37920 -65.8506 22.8413 -84.4432 -30.4917 42.0985 -6.28652 -78.9552 49.1374 -4.81197 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 37920 CPU: 222.26, 0.00576326/step Wall: 222.26, 0.00576326/step, 0.000768434 hours remaining, 244.171875 MB of memory in use. ENERGY: 37920 1852.3136 10957.4810 13706.8071 123.5539 -241908.0217 11249.6045 84.9830 0.0000 20766.8805 -183166.3981 119.3475 -203933.2786 -183017.0487 119.1462 -94.8352 -61.4852 763207.3240 -9.6920 -9.5214 PRESSURE: 37960 1.83761 -2.98337 -2.91686 -32.0959 69.6361 188.899 46.6843 209.276 -341.743 GPRESSURE: 37960 -19.5978 2.18518 -48.768 39.3875 173.79 199.098 33.4804 188.525 -314.646 PRESSAVG: 37960 -89.3544 32.1964 -101.337 1.39282 25.9203 82.3591 -74.7806 124.937 -26.3119 GPRESSAVG: 37960 -92.7649 31.4615 -96.2209 4.59313 26.7076 75.9421 -78.7763 126.276 -23.1875 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 37960 CPU: 222.493, 0.00581237/step Wall: 222.493, 0.00581237/step, 0.000710401 hours remaining, 244.171875 MB of memory in use. ENERGY: 37960 1860.3312 10978.7718 13684.8640 130.2356 -242083.7192 11392.8886 84.9055 0.0000 20784.3098 -183167.4128 119.4477 -203951.7226 -183019.1114 119.5202 -90.0896 -53.4844 762402.5033 -29.9153 -29.7483 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 38000 WRITING COORDINATES TO RESTART FILE AT STEP 38000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38000 -0.350024 63.8037 -231.46 61.3688 71.4548 -31.0554 -176.253 -68.5381 -148.15 GPRESSURE: 38000 69.4011 18.2564 -207.79 39.6356 89.9636 -111.572 -142.911 23.6699 -139.12 PRESSAVG: 38000 18.249 -2.9317 -115.122 -19.4261 14.1145 40.0999 -64.3851 22.4549 -0.199534 GPRESSAVG: 38000 20.1669 -9.05456 -118.21 -17.2862 12.5356 48.151 -65.54 20.6144 -1.81004 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 38000 CPU: 223.284, 0.0197913/step Wall: 223.284, 0.0197913/step, 0.00219903 hours remaining, 244.171875 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: 38000 1884.0664 10955.7956 13644.5849 126.4435 -241984.9894 11261.2721 85.6221 0.0000 20897.9105 -183129.2943 120.1006 -204027.2048 -182983.0084 119.4227 -25.6819 6.7483 762449.8335 10.7213 10.2975 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38000 PRESSURE: 38040 219.609 123.311 -142.918 124.383 -62.6161 59.3422 -94.0889 58.2114 386.12 GPRESSURE: 38040 200.358 171.595 -172.654 138.607 39.1639 133.726 -162.018 30.7846 398.775 PRESSAVG: 38040 47.4836 11.9639 -193.316 10.3219 -35.1679 79.718 -134.939 59.7343 -11.7457 GPRESSAVG: 38040 45.0315 21.5698 -193.858 7.08409 -34.7069 71.8744 -129.878 60.0164 -9.43485 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 38040 CPU: 223.729, 0.0111263/step Wall: 223.729, 0.0111263/step, 0.00111263 hours remaining, 244.132812 MB of memory in use. ENERGY: 38040 1849.4145 10994.4748 13689.9228 128.9320 -242126.0522 11431.3798 89.7296 0.0000 20808.3680 -183133.8307 119.5860 -203942.1987 -182984.7487 119.5908 181.0376 212.7656 761466.1053 0.1900 0.2966 PRESSURE: 38080 -173.587 -93.0578 -160.423 -74.3161 -161.482 10.8744 -89.4926 50.8838 -271.136 GPRESSURE: 38080 -167.474 -91.1396 -174.712 -67.5004 -143.158 -8.99575 -132.315 18.8017 -197.317 PRESSAVG: 38080 -19.26 9.19136 -168.74 19.7748 50.8421 73.1658 -113.891 89.7098 -11.3288 GPRESSAVG: 38080 -16.0686 1.06818 -168.507 24.8235 50.3708 81.5854 -109.429 92.3501 -13.8514 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 38080 CPU: 223.956, 0.00567262/step Wall: 223.956, 0.00567262/step, 0.000504233 hours remaining, 244.132812 MB of memory in use. ENERGY: 38080 1855.3873 11062.4249 13679.7222 117.9938 -242025.3922 11285.7527 92.5349 0.0000 20793.9490 -183137.6273 119.5031 -203931.5763 -182989.4121 119.4417 -202.0686 -169.3164 762385.5197 6.7511 6.8169 PRESSURE: 38120 195.204 36.6772 -96.0002 49.006 176.058 75.5479 -11.9638 119.511 111.458 GPRESSURE: 38120 200.111 24.1686 -115.5 14.7529 211.684 132.581 -40.0772 97.7587 160.316 PRESSAVG: 38120 -3.83966 22.8456 -170.72 38.5642 19.0449 9.69622 -86.7896 53.1667 10.5255 GPRESSAVG: 38120 -7.43657 31.6766 -168.997 32.7889 16.3968 5.74065 -91.9256 51.2903 15.6922 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 38120 CPU: 224.185, 0.00572541/step Wall: 224.185, 0.00572542/step, 0.00044531 hours remaining, 244.171875 MB of memory in use. ENERGY: 38120 1873.9625 11014.6653 13670.1446 125.0655 -242274.7012 11527.7479 92.0410 0.0000 20837.8331 -183133.2413 119.7553 -203971.0745 -182985.9243 119.6244 160.9067 190.7034 762412.3490 8.5769 8.2175 PRESSURE: 38160 52.0677 -170.443 -80.94 -149.951 -131.021 -31.9111 -8.18672 -3.65156 -314.886 GPRESSURE: 38160 79.978 -161.776 -113.786 -57.5995 -81.2138 -5.12339 10.9523 -0.673538 -280.411 PRESSAVG: 38160 13.0357 -13.8296 -98.5865 0.373465 10.8751 11.3345 -16.9552 56.0397 -0.563505 GPRESSAVG: 38160 17.0775 -17.7461 -98.0081 4.04668 13.3794 10.9137 -17.1828 53.9585 -5.55315 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 38160 CPU: 224.414, 0.00570304/step Wall: 224.414, 0.00570304/step, 0.000380203 hours remaining, 244.171875 MB of memory in use. ENERGY: 38160 1895.0901 10983.8785 13677.3800 123.7273 -242249.2847 11516.7252 91.5922 0.0000 20810.6280 -183150.2633 119.5990 -203960.8914 -183000.8726 119.4622 -131.2796 -93.8824 762113.5359 7.7824 8.3012 PRESSURE: 38200 -61.8637 77.5787 -92.2999 88.155 75.6321 132.21 -88.7653 137.209 -34.8586 GPRESSURE: 38200 -26.3957 93.4459 -138.817 56.4331 94.3158 93.2233 -41.1065 172.801 -7.21797 PRESSAVG: 38200 -49.4629 -34.1278 -56.5863 -14.6452 53.219 -5.67765 -19.5924 4.11601 -5.51409 GPRESSAVG: 38200 -50.2424 -32.2749 -63.7679 -14.9184 52.0047 -9.94796 -15.2908 11.2322 -4.52598 TIMING: 38200 CPU: 224.642, 0.00571842/step Wall: 224.642, 0.00571842/step, 0.00031769 hours remaining, 244.132812 MB of memory in use. ENERGY: 38200 1854.9061 11003.8894 13662.6088 122.9663 -242202.2328 11512.8428 86.6055 0.0000 20875.0616 -183083.3523 119.9693 -203958.4139 -182936.3968 119.6340 -7.0300 20.2340 762417.1754 -0.5860 -0.9212 PRESSURE: 38240 -37.2533 -37.6159 -34.7245 -47.4845 -232.744 66.4946 -51.6598 100.318 -122.69 GPRESSURE: 38240 -24.189 44.5277 19.2618 -45.1447 -159.766 89.1054 -19.3783 188.65 -121.24 PRESSAVG: 38240 14.9756 -20.6554 -79.5806 -18.9499 -50.8364 37.9714 -89.3165 57.4144 -52.0031 GPRESSAVG: 38240 14.518 -20.4782 -74.1262 -22.188 -47.8594 41.9426 -94.0914 51.2377 -53.1632 TIMING: 38240 CPU: 224.87, 0.0056881/step Wall: 224.87, 0.00568811/step, 0.000252805 hours remaining, 244.132812 MB of memory in use. ENERGY: 38240 1886.8922 10998.8519 13679.2378 117.8494 -241982.0311 11400.3898 84.1252 0.0000 20752.2487 -183062.4362 119.2635 -203814.6848 -182915.5026 119.7100 -130.8956 -101.7314 762637.5731 -29.2880 -28.8349 PRESSURE: 38280 52.7625 48.9289 41.2457 26.3536 39.7153 81.5462 10.8463 113.703 -29.0385 GPRESSURE: 38280 76.1085 -38.762 49.9663 31.1991 63.2158 106.695 8.35595 70.455 28.9105 PRESSAVG: 38280 5.62927 51.9653 21.3433 36.3717 13.3441 83.6457 -4.85072 117.393 14.4032 GPRESSAVG: 38280 2.87077 48.4582 21.7043 39.2271 10.4156 86.9984 -1.9507 117.063 19.3963 TIMING: 38280 CPU: 225.101, 0.00578447/step Wall: 225.101, 0.00578447/step, 0.000192816 hours remaining, 244.171875 MB of memory in use. ENERGY: 38280 1870.3417 11115.2883 13656.4974 117.9133 -242299.8725 11568.4148 86.5907 0.0000 20813.7290 -183071.0973 119.6168 -203884.8263 -182924.9786 119.7787 21.1464 56.0783 762848.5576 11.1255 10.8942 PRESSURE: 38320 129.817 -80.3388 35.6989 -116.128 101.661 189.704 -7.85287 200.461 -44.8712 GPRESSURE: 38320 149.847 1.22897 3.39931 -82.4044 158.23 232.486 -30.6089 266.011 -19.94 PRESSAVG: 38320 44.0108 85.8604 -18.7039 50.0969 -27.1729 20.3869 -53.4058 44.7535 23.0001 GPRESSAVG: 38320 46.451 92.4458 -20.4484 44.632 -24.2829 16.985 -55.208 49.7289 19.5916 TIMING: 38320 CPU: 225.33, 0.00572385/step Wall: 225.33, 0.00572385/step, 0.000127197 hours remaining, 244.171875 MB of memory in use. ENERGY: 38320 1826.2238 11061.0502 13658.8614 121.1623 -242254.9026 11582.3235 87.2931 0.0000 20890.2806 -183027.7077 120.0567 -203917.9883 -182884.3045 119.7452 62.2026 96.0455 761811.9769 13.2793 13.9199 PRESSURE: 38360 -117.442 71.9069 -213.03 32.1714 -320.188 187.051 -228.963 205.562 -197.126 GPRESSURE: 38360 -102.977 31.9186 -208.608 -95.972 -297.059 173.745 -149.765 233.235 -135.447 PRESSAVG: 38360 -2.80047 6.81548 -41.3879 -28.2998 28.0107 140.14 -67.9982 149.277 -21.8981 GPRESSAVG: 38360 -5.79146 6.26636 -42.298 -31.522 25.3585 139.044 -62.6099 146.763 -18.7392 TIMING: 38360 CPU: 225.557, 0.00566564/step Wall: 225.557, 0.00566565/step, 6.29516e-05 hours remaining, 244.171875 MB of memory in use. ENERGY: 38360 1891.8089 11026.6921 13667.9867 127.4059 -242093.0797 11403.0159 87.7060 0.0000 20885.7865 -183002.6776 120.0309 -203888.4641 -182856.1896 119.7910 -211.5853 -178.4945 762487.4236 1.1040 0.2759 PRESSURE: 38400 211.229 4.89309 -8.2097 -40.5417 32.7339 131.916 -29.2522 139.364 219.865 GPRESSURE: 38400 220.222 19.51 -40.2766 3.78922 118.591 174.443 -27.951 194.956 214.817 PRESSAVG: 38400 -32.8032 74.2197 -118.952 31.3536 41.968 123.88 -131.407 139.714 35.7257 GPRESSAVG: 38400 -28.9016 74.0554 -118.684 32.0169 39.6969 118.466 -138.553 147.137 34.1962 TIMING: 38400 CPU: 225.785, 0.00570631/step Wall: 225.785, 0.00570631/step, 0 hours remaining, 244.214844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 38400 1868.1339 11016.2842 13692.7116 120.8278 -242325.7370 11663.7918 84.7593 0.0000 20860.4542 -183018.7743 119.8853 -203879.2285 -182872.3502 120.0045 154.6094 184.5433 761917.1113 14.9635 14.9972 TCL: Setting parameter langevintemp to 123 TCL: Setting parameter langevinpistontemp to 123 TCL: Running for 600 steps PRESSURE: 38400 212.628 6.84356 -9.0151 -38.5908 32.0033 131.377 -30.058 138.825 219.994 GPRESSURE: 38400 220.096 19.6035 -40.2207 3.88317 118.777 174.754 -27.8956 195.267 214.777 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 38400 1868.1339 11016.2842 13692.7116 120.8278 -242325.7373 11663.7918 84.7593 0.0000 20859.9163 -183019.3125 119.8822 -203879.2289 -182873.4511 119.8822 154.8752 184.5501 761917.1113 154.8752 184.5501 PRESSURE: 38440 30.6493 66.9933 -127.832 23.8124 -87.1892 215.705 -132.377 221.472 28.0185 GPRESSURE: 38440 83.6985 81.1228 -69.3131 -82.0914 -88.5735 201.89 -172.867 143.562 75.649 PRESSAVG: 38440 28.4876 65.526 -108.867 21.5896 -16.1044 107.631 -128.183 112.091 -5.46128 GPRESSAVG: 38440 28.4842 65.2043 -108.396 22.8788 -12.6717 115.438 -121.59 102.034 -8.20521 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 38440 CPU: 226.024, 0.00567096/step Wall: 226.024, 0.00567096/step, 0.000882149 hours remaining, 244.214844 MB of memory in use. ENERGY: 38440 1885.0895 11002.6083 13674.3221 124.0157 -242048.6708 11510.7269 86.2811 0.0000 20799.9004 -182965.7267 119.5373 -203765.6271 -182824.2776 120.0278 -9.5071 23.5914 762579.3014 2.3073 2.5358 PRESSURE: 38480 -26.9429 68.7416 -117.954 41.8204 -178.178 56.0513 -63.8083 57.4564 -256.994 GPRESSURE: 38480 -25.4583 112.05 -91.7236 56.4973 -102.484 57.2158 -89.4603 133.324 -231.259 PRESSAVG: 38480 -12.969 4.82256 -103.207 -29.0726 -16.4489 120.552 -78.1416 125.001 -23.5977 GPRESSAVG: 38480 -12.4577 6.71323 -103.863 -29.3308 -17.3473 112.778 -83.5741 126.112 -22.908 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 38480 CPU: 226.254, 0.00575035/step Wall: 226.254, 0.00575036/step, 0.000830607 hours remaining, 244.214844 MB of memory in use. ENERGY: 38480 1867.0394 11001.1051 13684.2190 126.5802 -242022.5329 11394.2609 88.4614 0.0000 20917.6252 -182943.2416 120.2139 -203860.8668 -182799.1173 120.2269 -154.0384 -119.7339 762449.2370 -17.6719 -17.5710 PRESSURE: 38520 3.56942 115.623 -76.5458 102.384 47.7437 145.311 -21.541 163.206 163.268 GPRESSURE: 38520 28.2278 37.5923 -26.4358 105.194 54.05 103.723 -57.9083 214.693 224.245 PRESSAVG: 38520 3.25074 18.3697 -95.1245 -1.30596 -24.8829 66.8865 -37.0379 80.4162 6.25984 GPRESSAVG: 38520 0.284532 10.9933 -92.1923 4.73286 -26.8587 76.2408 -35.6559 79.2313 10.8031 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 38520 CPU: 226.481, 0.00568518/step Wall: 226.481, 0.00568518/step, 0.000758024 hours remaining, 244.214844 MB of memory in use. ENERGY: 38520 1859.0864 11079.6973 13672.3939 121.0748 -242048.4077 11419.5692 89.5792 0.0000 20961.2444 -182845.7624 120.4646 -203807.0069 -182696.4050 120.3879 71.5269 102.1742 762457.5370 -5.1241 -5.2570 PRESSURE: 38560 -214.214 -4.13161 -80.8985 -15.808 0.907813 112.357 -30.2022 161.464 82.088 GPRESSURE: 38560 -225.608 -25.9244 -111.453 7.96041 -0.49051 96.7014 22.4718 98.0305 183.701 PRESSAVG: 38560 17.0324 58.3183 -166.395 46.627 24.2448 53.0471 -110.189 89.4607 -8.85373 GPRESSAVG: 38560 17.0487 58.228 -169.857 48.3047 22.8078 45.3302 -105.726 96.7724 -8.03438 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 38560 CPU: 226.707, 0.0056335/step Wall: 226.707, 0.0056335/step, 0.000688539 hours remaining, 244.214844 MB of memory in use. ENERGY: 38560 1851.2235 11082.7906 13672.4932 120.7456 -242071.0892 11475.1104 87.3044 0.0000 20962.2425 -182819.1789 120.4703 -203781.4215 -182668.6505 120.5723 -43.7395 -14.1325 762722.2986 10.8078 10.6074 PRESSURE: 38600 -45.6893 7.7888 -40.1343 13.0118 -68.6725 246.051 2.61904 309.245 -131.451 GPRESSURE: 38600 4.13946 58.9583 10.2735 -51.6207 -21.9678 236.011 0.406721 272.701 -131.996 PRESSAVG: 38600 -21.4661 4.07153 -27.7973 -1.35088 21.4011 85.7562 22.3369 149.03 -8.53875 GPRESSAVG: 38600 -22.4993 9.87698 -22.9717 -4.71735 26.0078 82.1704 12.4334 144.589 -12.3048 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 38600 CPU: 226.934, 0.005675/step Wall: 226.934, 0.005675/step, 0.000630556 hours remaining, 244.214844 MB of memory in use. ENERGY: 38600 1881.6164 11074.9926 13681.4937 127.7025 -241937.7226 11378.0972 87.7619 0.0000 20955.0189 -182751.0394 120.4288 -203706.0583 -182602.7691 120.3736 -81.9375 -49.9416 762596.0136 -2.8679 -2.9321 PRESSURE: 38640 45.8291 -19.3629 -49.1783 2.79004 167.941 21.623 -25.9548 66.7687 -41.1908 GPRESSURE: 38640 145.504 -10.9128 -6.85855 14.3491 161.8 8.65932 -29.0028 134.293 -37.5666 PRESSAVG: 38640 60.2986 -21.269 -83.9112 -6.31292 -23.6602 122.97 -53.1211 171.952 18.8002 GPRESSAVG: 38640 63.8032 -22.3065 -88.6867 -3.21229 -27.9488 129.057 -46.1155 171.897 19.3956 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 38640 CPU: 227.161, 0.00568313/step Wall: 227.161, 0.00568313/step, 0.000568313 hours remaining, 244.214844 MB of memory in use. ENERGY: 38640 1899.5378 10995.1184 13682.1483 127.7421 -242134.7436 11642.3966 85.9738 0.0000 20986.9079 -182714.9187 120.6120 -203701.8266 -182561.6034 120.6804 57.5266 89.9127 762241.6689 18.4795 18.4167 PRESSURE: 38680 -38.1399 -109.916 -52.2981 -101.662 -153.683 236.102 -28.7663 233.317 -228.624 GPRESSURE: 38680 -42.1194 -118.84 -43.7396 -75.2408 -112.837 254.76 -84.9244 270.145 -172.888 PRESSAVG: 38680 22.8844 -61.448 -13.9423 -45.0615 -35.9598 95.5234 6.94055 111.162 -21.111 GPRESSAVG: 38680 18.9362 -67.3671 -9.38746 -42.2856 -31.4263 93.2644 3.45155 110.267 -21.4862 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 38680 CPU: 227.389, 0.00568982/step Wall: 227.389, 0.00568981/step, 0.000505761 hours remaining, 244.214844 MB of memory in use. ENERGY: 38680 1913.1115 11143.9568 13664.0182 129.4884 -242017.8601 11395.2431 87.9175 0.0000 20992.5883 -182691.5363 120.6447 -203684.1246 -182544.6026 120.8221 -140.1491 -109.2815 762983.7814 -11.3955 -11.3254 PRESSURE: 38720 4.41285 59.5404 -46.2261 45.8608 -22.1525 183.924 13.3852 140.583 -186.045 GPRESSURE: 38720 41.5285 123.946 -71.1898 6.85877 -41.8924 154.07 32.1419 81.8492 -113.69 PRESSAVG: 38720 33.5373 -22.4014 -13.8172 -27.6529 -5.04105 158.847 23.5685 129.806 -0.745313 GPRESSAVG: 38720 36.188 -15.6145 -10.4143 -34.2586 -6.92897 164.026 17.6161 127.328 -1.97046 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 38720 CPU: 227.613, 0.00560437/step Wall: 227.613, 0.00560437/step, 0.000435896 hours remaining, 244.214844 MB of memory in use. ENERGY: 38720 1900.3642 11082.1739 13680.2084 127.0942 -242154.9485 11506.6121 91.4371 0.0000 21059.4707 -182707.5880 121.0291 -203767.0587 -182556.4627 120.6434 -67.9284 -38.0181 762503.0083 9.2503 9.0962 PRESSURE: 38760 -56.0213 66.2057 -179.003 35.78 -30.2451 174.026 -66.7096 132.765 151.823 GPRESSURE: 38760 -56.9901 6.33202 -169.106 -27.6274 35.4775 165.916 -119.165 183.351 187.424 PRESSAVG: 38760 1.84207 13.0933 -113.998 -4.12982 -5.62333 185.821 -25.031 139.483 -1.61878 GPRESSAVG: 38760 2.85495 12.3722 -122.384 -5.63837 -6.2632 179.105 -14.9271 142.652 -0.814512 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 38760 CPU: 227.843, 0.00574381/step Wall: 227.843, 0.00574381/step, 0.000382921 hours remaining, 244.214844 MB of memory in use. ENERGY: 38760 1895.4693 11120.6309 13667.6308 126.6919 -242177.2575 11617.5493 91.5238 0.0000 20989.1967 -182668.5648 120.6252 -203657.7616 -182524.3752 121.0124 21.8520 55.3039 762391.0772 -1.8000 -1.4076 PRESSURE: 38800 -222.327 6.50061 -97.2391 -40.6233 -188.586 119.821 5.17616 110.69 -211.116 GPRESSURE: 38800 -179.844 67.7732 -109.103 21.2535 -177.889 66.9571 62.8678 211.15 -164.582 PRESSAVG: 38800 -8.07529 23.7905 -125.562 -20.9198 -6.32581 166.049 -13.4255 141.945 7.12596 GPRESSAVG: 38800 -7.14551 21.3355 -124.978 -14.1905 -7.08776 170.272 -14.9512 139.078 5.48778 TIMING: 38800 CPU: 228.07, 0.00568309/step Wall: 228.07, 0.00568309/step, 0.000315727 hours remaining, 244.214844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 38800 1890.6259 11173.2874 13631.9723 129.5106 -241810.0640 11195.1354 90.1156 0.0000 21079.5293 -182619.8874 121.1443 -203699.4167 -182470.9060 121.0589 -207.3432 -174.1050 763016.5797 -2.4250 -2.9152 PRESSURE: 38840 -81.7797 -102.498 -102.228 -111.223 -100.721 127.893 -64.6572 117.282 1.5237 GPRESSURE: 38840 -98.7408 -103.992 -104.156 -172.623 -32.1514 122.436 -163.686 94.0418 38.645 PRESSAVG: 38840 -19.0104 21.3159 -119.134 -3.2661 19.0847 133.219 -41.4677 125.416 -22.7222 GPRESSAVG: 38840 -21.7646 18.5176 -117.594 -8.40406 20.5896 129.038 -42.9618 130.25 -20.5896 TIMING: 38840 CPU: 228.298, 0.00570404/step Wall: 228.298, 0.00570404/step, 0.000253513 hours remaining, 244.214844 MB of memory in use. ENERGY: 38840 1899.1641 11116.5421 13673.4509 123.2518 -241998.0659 11381.0661 92.8678 0.0000 21034.5585 -182677.1644 120.8859 -203711.7230 -182528.6027 120.9871 -60.3256 -30.7490 762481.5075 -7.5493 -7.2549 PRESSURE: 38880 10.9905 19.3527 8.56805 9.71557 108.693 0.0944097 -17.9427 0.0221598 -219.47 GPRESSURE: 38880 114.8 94.8475 7.90217 63.9192 75.5968 3.88359 -74.6212 -74.0579 -194.387 PRESSAVG: 38880 -10.4233 -12.2786 -104.273 -18.3577 14.6595 105.435 -112.05 100.855 18.4993 GPRESSAVG: 38880 -13.3647 -8.18466 -104.968 -15.1658 19.2258 110.881 -112.791 98.2196 16.8644 TIMING: 38880 CPU: 228.527, 0.00573275/step Wall: 228.527, 0.00573275/step, 0.000191092 hours remaining, 244.214844 MB of memory in use. ENERGY: 38880 1933.7845 11079.1321 13693.9052 132.5210 -242045.6848 11433.3666 91.9309 0.0000 21030.7093 -182650.3351 120.8638 -203681.0445 -182503.3849 120.9363 -33.2621 -1.3301 762338.4091 7.5785 7.5752 PRESSURE: 38920 113.887 -30.9263 24.963 -54.68 68.2809 202.701 -35.6044 168.898 220.41 GPRESSURE: 38920 92.3597 -42.8346 64.4644 -140.781 137.023 209.062 -63.5001 159.966 265.55 PRESSAVG: 38920 -39.6602 15.5241 -26.4559 -4.27318 30.0425 81.2304 -66.5882 65.0228 5.12564 GPRESSAVG: 38920 -32.9066 10.5303 -22.8102 -6.32541 23.9378 79.8065 -68.7753 63.1043 5.06324 TIMING: 38920 CPU: 228.757, 0.00574453/step Wall: 228.757, 0.00574453/step, 0.000127656 hours remaining, 244.214844 MB of memory in use. ENERGY: 38920 1873.9221 11092.2556 13684.7499 129.6319 -242147.5397 11600.6476 84.5383 0.0000 21031.4858 -182650.3084 120.8682 -203681.7943 -182501.0882 120.8817 134.1926 164.9777 762120.4202 -1.4974 -1.3019 PRESSURE: 38960 -59.268 -107.429 27.3292 -131.154 59.7041 96.4984 -15.8604 75.0332 -214.741 GPRESSURE: 38960 -16.6203 -54.7372 21.2259 -42.7948 60.4752 93.5807 -85.4968 93.0588 -158.822 PRESSAVG: 38960 22.8973 -1.7654 23.9172 -24.534 49.5993 73.5115 -35.6912 44.7744 -21.4957 GPRESSAVG: 38960 19.0939 3.69881 20.0814 -25.0775 54.2496 72.3128 -26.1826 53.7276 -21.8884 TIMING: 38960 CPU: 228.985, 0.00569021/step Wall: 228.985, 0.00569022/step, 6.32246e-05 hours remaining, 244.214844 MB of memory in use. ENERGY: 38960 1881.8439 11046.0084 13699.0711 122.0918 -242231.7961 11526.1747 86.1132 0.0000 21221.1856 -182649.3075 121.9584 -203870.4930 -182497.1719 121.0480 -71.4349 -38.3225 761940.6048 17.0003 17.1517 PRESSURE: 39000 -305.337 -127.344 -9.06386 -145.772 -170.005 -34.0146 -30.2475 -94.5102 -2.34103 GPRESSURE: 39000 -276.586 -202.309 -6.52921 -133.681 -133.691 -38.2472 -17.9833 -127.687 42.5171 PRESSAVG: 39000 -0.794397 -63.207 5.65981 -85.9048 7.92689 100.163 -25.1891 62.961 4.1164 GPRESSAVG: 39000 1.16515 -68.7572 9.90965 -80.3909 6.03846 102.779 -29.8967 54.0126 5.1211 TIMING: 39000 CPU: 229.214, 0.00573922/step Wall: 229.214, 0.00573922/step, 0 hours remaining, 244.214844 MB of memory in use. ENERGY: 39000 1871.5022 11137.3410 13657.4179 116.0566 -241765.8207 11256.8272 90.8040 0.0000 20989.5985 -182646.2734 120.6275 -203635.8719 -182495.1172 121.1586 -159.2279 -122.5867 762412.8594 3.7496 4.1082 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 39000 WRITING COORDINATES TO RESTART FILE AT STEP 39000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 124 TCL: Setting parameter langevinpistontemp to 124 TCL: Running for 600 steps PRESSURE: 39000 -302.86 -128.876 -10.4569 -147.304 -166.644 -33.4317 -31.6405 -93.9274 1.65457 GPRESSURE: 39000 -276.545 -202.351 -6.55617 -133.722 -133.718 -38.3224 -18.0101 -127.762 43.0121 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 39000 1871.5022 11137.3410 13657.4179 116.0566 -241765.8211 11256.8272 90.8040 0.0000 20989.0588 -182646.8133 120.6244 -203635.8722 -182498.7581 120.6244 -155.9499 -122.4169 762412.8594 -155.9499 -122.4169 PRESSURE: 39040 -166.002 -55.7335 -150.374 -89.1446 64.5351 67.2594 -155.586 0.923999 -289.838 GPRESSURE: 39040 -112.339 -33.5881 -142.638 -47.8147 54.2877 45.1006 -176.206 -90.1536 -245.227 PRESSAVG: 39040 -60.5846 40.3915 -23.3793 13.248 28.9221 128.56 -31.6688 56.6126 1.9594 GPRESSAVG: 39040 -64.3783 43.0262 -28.5131 11.6406 32.6552 129.018 -44.3843 58.6873 2.72798 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39040 CPU: 229.92, 0.00572239/step Wall: 229.92, 0.00572239/step, 0.000890149 hours remaining, 244.214844 MB of memory in use. ENERGY: 39040 1930.0641 11150.7358 13694.4664 117.9980 -241886.4802 11327.7401 93.8297 0.0000 20924.3404 -182647.3056 120.2525 -203571.6460 -182502.8367 120.9440 -130.4352 -101.0928 762020.7185 -9.9010 -9.6650 PRESSURE: 39080 46.19 138.151 45.9328 130.267 64.4961 340.882 44.6388 322.692 213.831 GPRESSURE: 39080 90.0192 188.843 47.487 98.89 74.1899 368.457 58.588 325.126 255.303 PRESSAVG: 39080 15.7736 34.546 -37.6263 10.902 21.56 164.314 -40.9635 125.216 9.38945 GPRESSAVG: 39080 19.2974 33.1921 -33.7177 7.85554 16.9803 166.524 -31.6752 120.806 10.956 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39080 CPU: 230.148, 0.00568496/step Wall: 230.148, 0.00568496/step, 0.000821161 hours remaining, 244.214844 MB of memory in use. ENERGY: 39080 1905.2281 11096.4842 13667.4368 132.2797 -241880.4650 11370.0235 88.1942 0.0000 20973.1870 -182647.6316 120.5332 -203620.8185 -182496.8102 120.8420 108.1723 139.8374 762303.7319 15.5744 15.7445 PRESSURE: 39120 -144.741 -155.891 -172.095 -135.201 42.9388 116.075 -162.364 165.698 -62.4739 GPRESSURE: 39120 -124.917 -122.518 -218.298 -74.1755 82.5667 126.14 -130.911 213.465 -35.6619 PRESSAVG: 39120 24.1074 -33.4205 -104.779 -25.2875 -2.61119 114.802 -99.0841 128.786 20.443 GPRESSAVG: 39120 21.7264 -27.4246 -112.96 -21.0094 1.91289 113.375 -92.8692 142.579 17.1222 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39120 CPU: 230.378, 0.00575512/step Wall: 230.378, 0.00575512/step, 0.000767349 hours remaining, 244.214844 MB of memory in use. ENERGY: 39120 1908.7280 11162.5157 13712.4765 119.6176 -242183.1906 11491.1121 86.6918 0.0000 21076.0138 -182626.0352 121.1241 -203702.0489 -182475.5662 121.0300 -54.7587 -26.0042 761926.9243 13.9797 13.5872 PRESSURE: 39160 -74.0099 -93.0049 -22.4225 -71.1271 8.54846 -26.2479 5.89694 57.4414 -54.8384 GPRESSURE: 39160 13.926 -104.317 -18.256 -88.4623 25.1201 51.41 -61.4889 -45.2858 -61.5167 PRESSAVG: 39160 -81.3653 -23.9476 -60.718 0.899761 76.7585 23.5254 -40.4667 88.8065 13.2092 GPRESSAVG: 39160 -79.238 -29.4365 -55.7647 3.32153 74.6065 23.1783 -53.1174 81.5933 13.7973 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39160 CPU: 230.606, 0.00570363/step Wall: 230.606, 0.00570363/step, 0.00069711 hours remaining, 244.214844 MB of memory in use. ENERGY: 39160 1868.2649 11117.1503 13703.0096 126.8041 -241942.8572 11378.1401 85.2211 0.0000 21010.9483 -182653.3187 120.7502 -203664.2671 -182503.4786 121.0145 -40.0999 -7.4902 761917.5930 2.8675 3.0553 PRESSURE: 39200 -39.0935 75.2443 -29.1131 85.4381 -61.5326 -130.352 -24.3732 -15.8663 -19.7467 GPRESSURE: 39200 -79.6234 86.8977 -29.5119 100.175 19.4722 -85.5942 37.3554 -87.6248 36.471 PRESSAVG: 39200 -26.23 5.73801 -87.6484 23.9942 45.5721 -38.1715 -64.9591 68.3759 -5.82302 GPRESSAVG: 39200 -27.317 11.9618 -88.2774 17.1514 44.118 -34.4479 -58.8101 68.0655 -3.33052 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39200 CPU: 230.835, 0.0057254/step Wall: 230.835, 0.0057254/step, 0.000636156 hours remaining, 244.214844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39200 1921.1195 11102.2448 13638.9249 125.1416 -241904.8121 11352.1082 91.4269 0.0000 21029.0800 -182644.7662 120.8544 -203673.8462 -182490.7377 120.7126 -40.1243 -7.8934 761395.2046 4.5063 4.4902 PRESSURE: 39240 -5.37781 -92.7467 196.587 -114.734 229.588 75.7628 155.949 164.786 -209.792 GPRESSURE: 39240 95.9871 -89.3814 178.708 -86.1015 196.047 80.7817 213.505 199.684 -176.273 PRESSAVG: 39240 -35.6269 -45.7291 7.12182 -51.5765 60.3675 -16.8963 -14.655 91.6265 21.378 GPRESSAVG: 39240 -35.3556 -47.6835 5.90009 -50.098 60.9275 -22.929 -13.202 91.1937 19.9302 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39240 CPU: 231.065, 0.00573322/step Wall: 231.065, 0.00573322/step, 0.000573322 hours remaining, 244.214844 MB of memory in use. ENERGY: 39240 1888.6354 11067.0410 13670.0515 124.5871 -242053.3028 11441.0872 88.3692 0.0000 21140.1736 -182633.3579 121.4929 -203773.5315 -182482.1501 121.1630 4.8061 38.5868 761397.2923 15.3729 15.1674 PRESSURE: 39280 48.5423 -64.3189 -116.375 -84.9256 48.0178 91.0756 -146.61 134.009 68.7842 GPRESSURE: 39280 23.3773 -55.391 -65.2268 -52.8133 96.2323 118.901 -170.509 124.129 128.535 PRESSAVG: 39280 -23.0216 2.20837 24.8511 -21.2144 52.1335 91.1569 -14.0981 149.91 -2.80887 GPRESSAVG: 39280 -17.3202 -3.13191 28.3377 -17.5769 47.5959 93.5101 -11.5098 159.069 -4.07024 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39280 CPU: 231.296, 0.00577623/step Wall: 231.296, 0.00577623/step, 0.000513442 hours remaining, 244.214844 MB of memory in use. ENERGY: 39280 1902.9873 11071.9725 13657.7559 123.4591 -241999.0916 11423.8695 85.9537 0.0000 21127.0302 -182606.0633 121.4173 -203733.0935 -182455.7742 121.2549 55.1147 82.7150 761225.9100 8.7677 8.7352 PRESSURE: 39320 56.5828 -28.5928 -16.6153 -52.9572 10.5719 60.7535 -24.0637 69.109 -48.7886 GPRESSURE: 39320 119.584 -11.1825 -4.52458 -61.7719 63.1508 25.2245 -122.58 135.408 -62.0859 PRESSAVG: 39320 23.9753 -62.7401 -24.7226 -82.9547 29.5777 94.9934 -44.1096 118.238 -3.9154 GPRESSAVG: 39320 16.04 -65.2149 -26.8096 -83.4329 39.9626 91.9243 -49.9817 108.147 -6.80578 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39320 CPU: 231.528, 0.00580286/step Wall: 231.528, 0.00580286/step, 0.000451333 hours remaining, 244.214844 MB of memory in use. ENERGY: 39320 1862.0393 11142.9705 13681.8450 123.0096 -241970.9486 11347.9008 80.6872 0.0000 21143.0419 -182589.4542 121.5094 -203732.4961 -182437.3855 121.1783 6.1220 40.2164 761644.0617 16.5459 16.3990 PRESSURE: 39360 161.707 -63.5984 -49.7004 -111.523 15.3332 141.267 -67.0174 106.182 -44.9871 GPRESSURE: 39360 171.147 -80.0513 -17.8674 -41.0349 27.8523 196.81 -30.1282 55.6764 24.6441 PRESSAVG: 39360 -7.69479 11.1351 10.6317 -26.8902 27.7265 153.165 -2.57362 141.533 0.369616 GPRESSAVG: 39360 -4.11979 16.9056 16.6583 -28.9395 20.3092 159.855 1.67386 139.175 4.66128 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39360 CPU: 231.758, 0.00576819/step Wall: 231.758, 0.00576819/step, 0.000384546 hours remaining, 244.214844 MB of memory in use. ENERGY: 39360 1871.8990 11163.3707 13673.8156 127.0058 -241873.8128 11381.4408 85.6213 0.0000 21005.6267 -182565.0328 120.7196 -203570.6595 -182417.2726 121.3319 44.0178 74.5478 762016.8021 6.8004 6.9502 PRESSURE: 39400 -10.3617 75.9767 71.8755 38.469 4.1889 110.249 43.1142 67.0992 -141.633 GPRESSURE: 39400 4.72265 52.0698 101.252 48.9064 88.8043 119.312 -66.2506 62.0386 -147.071 PRESSAVG: 39400 33.5291 18.7282 -26.7423 -26.1347 -7.23834 80.9379 -49.659 39.0312 6.7218 GPRESSAVG: 39400 29.732 19.3361 -33.1856 -25.8605 -0.721738 75.378 -52.7457 48.4185 4.07493 TIMING: 39400 CPU: 231.988, 0.00574268/step Wall: 231.988, 0.00574268/step, 0.000319038 hours remaining, 244.214844 MB of memory in use. ENERGY: 39400 1873.8039 11096.5858 13679.7377 132.0217 -242021.4062 11475.1301 92.4526 0.0000 21118.9937 -182552.6807 121.3711 -203671.6744 -182405.1221 121.2642 -49.2687 -17.8481 761663.2899 11.0042 11.0284 PRESSURE: 39440 14.384 11.3275 -85.3634 -29.4242 -84.7331 58.9393 -74.0617 -5.27555 -145.909 GPRESSURE: 39440 36.5195 5.61773 -86.7644 -6.04879 -61.4958 79.8295 -99.1903 7.1826 -93.8925 PRESSAVG: 39440 -57.3884 39.1763 13.4449 0.438283 66.3014 147.397 4.67971 90.881 -23.6204 GPRESSAVG: 39440 -51.0541 40.9059 11.7134 1.04889 59.9268 150.634 8.80709 80.2263 -23.3008 TIMING: 39440 CPU: 232.221, 0.00582882/step Wall: 232.221, 0.00582881/step, 0.000259058 hours remaining, 244.175781 MB of memory in use. ENERGY: 39440 1893.3673 11199.5264 13645.5025 114.0364 -241877.2210 11262.7449 94.0635 0.0000 21138.1921 -182529.7879 121.4815 -203667.9800 -182385.5116 121.4535 -72.0860 -39.6229 762358.4357 -4.9025 -4.8094 PRESSURE: 39480 -188.297 -132.062 -172.936 -157.061 55.5324 147.328 -151.361 110.981 -171.901 GPRESSURE: 39480 -111.956 -137.854 -180.665 -128.902 75.3014 64.0811 -154.434 97.3323 -166.912 PRESSAVG: 39480 36.2838 -54.221 -84.1187 -86.1768 -68.6926 82.7231 -60.8909 24.4376 25.2112 GPRESSAVG: 39480 27.4789 -62.2706 -83.5346 -83.5249 -62.0825 79.0174 -65.503 25.8594 27.905 TIMING: 39480 CPU: 232.449, 0.00569457/step Wall: 232.449, 0.00569457/step, 0.000189819 hours remaining, 244.175781 MB of memory in use. ENERGY: 39480 1877.3925 11156.0717 13650.1985 123.6562 -241807.5117 11348.7140 79.3776 0.0000 21089.9973 -182482.1038 121.2045 -203572.1011 -182333.5336 121.4578 -101.5553 -67.8557 762023.4465 -2.3992 -2.2329 PRESSURE: 39520 21.5902 -73.3627 -71.0601 -95.6486 -44.4197 133.957 -60.4609 104.406 85.0088 GPRESSURE: 39520 64.0145 7.988 -66.4836 -165.068 -27.2717 111.439 -20.1709 166.965 120.382 PRESSAVG: 39520 -59.748 -38.0475 -34.437 -58.154 91.7026 148.907 -22.6293 114.514 -49.2166 GPRESSAVG: 39520 -48.7027 -35.4756 -33.1109 -58.8798 83.1678 150.732 -17.508 116.418 -51.2421 TIMING: 39520 CPU: 232.679, 0.0057379/step Wall: 232.679, 0.0057379/step, 0.000127509 hours remaining, 244.175781 MB of memory in use. ENERGY: 39520 1859.3119 11170.4324 13658.7940 113.8238 -241755.3254 11296.6350 83.0925 0.0000 21111.7308 -182461.5049 121.3294 -203573.2357 -182311.9468 121.6076 20.7264 52.3748 761996.1981 -5.7540 -5.5924 PRESSURE: 39560 -75.7617 41.2544 -73.3396 33.0673 -367.452 88.2929 -50.832 52.9681 78.994 GPRESSURE: 39560 -40.4662 -39.1597 -58.7753 66.44 -265.975 103.028 -32.4645 74.0046 39.6227 PRESSAVG: 39560 -16.6699 -75.6189 -44.5013 -95.4445 19.2897 100.237 -26.4302 76.1124 27.1251 GPRESSAVG: 39560 -23.9099 -73.2702 -44.005 -99.3747 25.6208 100.734 -25.2969 77.4032 28.1072 TIMING: 39560 CPU: 232.906, 0.00569643/step Wall: 232.906, 0.00569643/step, 6.32937e-05 hours remaining, 244.175781 MB of memory in use. ENERGY: 39560 1941.6016 11128.8390 13658.6502 132.3429 -242078.2695 11528.1086 91.0643 0.0000 21132.0850 -182465.5780 121.4464 -203597.6630 -182315.2167 121.7647 -121.4067 -88.9395 761484.8076 9.9150 9.9393 PRESSURE: 39600 -352.575 -136.218 -42.6799 -114.155 -154.621 2.88764 -24.4545 -28.0499 -3.7062 GPRESSURE: 39600 -300.975 -97.5975 -2.05472 -94.3272 -176.418 15.1683 -93.1886 -0.208419 48.1733 PRESSAVG: 39600 8.15197 -86.6735 -24.6632 -74.128 -9.71549 44.6456 -5.47965 9.49494 -5.87401 GPRESSAVG: 39600 12.0453 -91.0485 -26.5386 -62.2092 -12.6809 44.315 -8.64494 10.2416 -6.14496 TIMING: 39600 CPU: 233.133, 0.00565182/step Wall: 233.133, 0.00565182/step, 0 hours remaining, 244.214844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39600 1883.5288 11175.5132 13666.5589 125.3665 -241640.1631 11096.8948 95.4360 0.0000 21196.8943 -182399.9706 121.8188 -203596.8649 -182252.8545 121.7675 -170.3007 -143.0732 762275.1438 -2.4792 -2.2602 TCL: Setting parameter langevintemp to 125 TCL: Setting parameter langevinpistontemp to 125 TCL: Running for 600 steps PRESSURE: 39600 -356.971 -136.438 -43.7313 -114.374 -153.946 1.01721 -25.5055 -29.9204 -4.43327 GPRESSURE: 39600 -301.3 -97.742 -2.18591 -94.4716 -176.416 15.2466 -93.3194 -0.130286 48.2038 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39600 1883.5288 11175.5132 13666.5589 125.3665 -241640.1632 11096.8947 95.4360 0.0000 21196.3498 -182400.5153 121.8157 -203596.8651 -182251.9534 121.8157 -171.7833 -143.1706 762275.1438 -171.7833 -143.1706 PRESSURE: 39640 135.608 -9.04028 -88.7725 10.64 -90.9521 135.649 -52.0298 125.864 51.9986 GPRESSURE: 39640 103.593 1.71217 -107.964 -99.879 11.747 163.326 -56.8233 81.3995 68.7418 PRESSAVG: 39640 -34.2294 -72.1796 -48.0404 -47.4165 -1.05581 55.1442 -24.4962 34.0505 6.47684 GPRESSAVG: 39640 -35.5764 -70.6025 -41.5394 -51.4741 1.1024 54.1348 -23.7632 32.5292 5.82624 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39640 CPU: 233.369, 0.00560759/step Wall: 233.369, 0.00560759/step, 0.000872291 hours remaining, 244.175781 MB of memory in use. ENERGY: 39640 1881.1251 11183.2149 13690.7665 128.8998 -242050.5605 11464.6153 95.9357 0.0000 21255.3265 -182350.6767 122.1547 -203606.0032 -182199.0590 122.0088 32.2183 61.3606 761758.8901 -9.6028 -9.5493 PRESSURE: 39680 -1.87013 9.78379 -225.332 3.11632 123.429 84.8494 -159.8 134.846 137.75 GPRESSURE: 39680 89.6309 57.3572 -210.432 2.86426 112.159 65.9428 -111.819 129.267 155.679 PRESSAVG: 39680 4.75168 -22.9049 -77.3782 -15.2277 33.8101 74.4272 -21.6621 96.1332 25.2031 GPRESSAVG: 39680 6.54484 -19.7848 -83.4467 -21.4215 32.9689 69.4708 -27.4039 100.33 23.8717 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39680 CPU: 233.594, 0.00562963/step Wall: 233.594, 0.00562964/step, 0.00081317 hours remaining, 244.175781 MB of memory in use. ENERGY: 39680 1912.7246 11175.5107 13640.7367 135.3711 -241911.8660 11404.8385 97.4110 0.0000 21237.2771 -182307.9963 122.0509 -203545.2734 -182156.2051 122.1543 86.4365 119.1563 761357.0221 21.2550 21.1285 PRESSURE: 39720 -33.2201 -17.5535 -184.524 -60.3178 -141.724 144.639 -117.148 145.149 -95.4342 GPRESSURE: 39720 30.7027 -50.6764 -232.101 -70.3357 -115.749 173.461 -184.145 204.374 -92.8461 PRESSAVG: 39720 9.18582 -62.8252 -136.836 -85.3227 -4.41424 116.269 -72.6111 148.304 3.89814 GPRESSAVG: 39720 7.91862 -62.4758 -138.239 -83.3572 -2.64828 124.225 -71.4461 142.315 4.1206 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39720 CPU: 233.82, 0.00565141/step Wall: 233.82, 0.00565141/step, 0.000753521 hours remaining, 244.214844 MB of memory in use. ENERGY: 39720 1908.3981 11131.7518 13693.4668 125.9148 -241802.3537 11276.4300 92.3131 0.0000 21270.9518 -182303.1274 122.2445 -203574.0791 -182153.7734 122.2494 -90.1261 -59.2976 761270.5692 2.8899 3.1303 PRESSURE: 39760 -119.716 -152.622 -131.696 -199.159 -165.219 150.056 -99.7728 105.705 -54.0275 GPRESSURE: 39760 -91.2608 -105.184 -60.0978 -181.805 -129.635 119.983 -58.4712 117.907 -29.7785 PRESSAVG: 39760 -0.500657 -0.770301 -138.624 -52.9862 17.6575 143.35 -80.722 118.279 -42.6521 GPRESSAVG: 39760 -2.6708 -5.25098 -138.915 -54.8612 18.3163 143.507 -71.2099 122.498 -42.8233 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39760 CPU: 234.048, 0.0056897/step Wall: 234.048, 0.00568971/step, 0.000695409 hours remaining, 244.214844 MB of memory in use. ENERGY: 39760 1922.7808 11200.9736 13653.7588 128.9848 -241594.9887 11076.7034 91.3738 0.0000 21244.2862 -182276.1274 122.0912 -203520.4135 -182128.8110 122.1670 -112.9874 -83.5582 761888.2516 -8.4984 -9.0593 PRESSURE: 39800 165.712 101.188 -167.73 70.7784 69.97 110.249 -161.68 53.4285 273.34 GPRESSURE: 39800 195.271 81.934 -179.883 16.5568 112.536 93.1158 -158.889 102.701 301.771 PRESSAVG: 39800 19.6194 -2.32832 -68.4035 -39.6055 -10.2489 127.977 -52.4221 79.5426 19.0268 GPRESSAVG: 39800 19.9732 2.08121 -60.539 -39.0409 -11.3949 126.56 -59.8209 78.6274 20.8787 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39800 CPU: 234.276, 0.00571569/step Wall: 234.276, 0.00571569/step, 0.000635077 hours remaining, 244.214844 MB of memory in use. ENERGY: 39800 1883.4073 11166.2743 13682.0581 127.1975 -242076.9900 11470.5915 93.2597 0.0000 21404.6680 -182249.5338 123.0129 -203654.2017 -182101.4044 122.3767 169.6740 203.1928 761296.1566 9.4658 9.8190 PRESSURE: 39840 -228.117 -14.3363 107.456 -15.2527 -56.759 234.684 114.9 188.507 -54.623 GPRESSURE: 39840 -210.211 -25.7759 136.692 16.4826 -25.8485 258.175 22.275 143.336 -17.9951 PRESSAVG: 39840 -30.4518 -22.2441 -52.7879 -40.3011 35.614 195.722 -53.7745 144.694 -32.17 GPRESSAVG: 39840 -32.3368 -19.746 -57.1118 -49.2057 36.3559 195.217 -49.1087 142.807 -31.1143 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39840 CPU: 234.505, 0.00570481/step Wall: 234.505, 0.00570481/step, 0.000570481 hours remaining, 244.214844 MB of memory in use. ENERGY: 39840 1874.5826 11146.7714 13713.4739 118.8878 -241874.4916 11310.0684 94.1399 0.0000 21390.7724 -182225.7953 122.9331 -203616.5677 -182070.5892 122.2345 -113.1663 -84.6847 762278.4564 -9.0026 -9.0317 PRESSURE: 39880 -149.165 -98.4276 -74.3555 -73.5182 102.608 181.954 -46.9689 147.321 54.544 GPRESSURE: 39880 -86.4886 -27.9226 -78.9227 -21.6559 132.429 220.005 -68.417 220.158 56.2176 PRESSAVG: 39880 56.6721 -44.3757 -42.3735 -28.1367 -48.9327 161.762 -27.867 127.107 -10.5912 GPRESSAVG: 39880 63.1709 -48.4052 -37.1355 -21.6107 -52.6935 160.393 -22.9418 129.747 -13.7276 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39880 CPU: 234.733, 0.00570212/step Wall: 234.733, 0.00570212/step, 0.000506855 hours remaining, 244.214844 MB of memory in use. ENERGY: 39880 1891.5933 11152.9362 13689.9702 124.3986 -241696.8000 11267.4250 85.2470 0.0000 21284.1848 -182201.0449 122.3205 -203485.2297 -182052.3826 122.4906 2.6623 34.0526 762386.5034 -0.9506 -1.0834 PRESSURE: 39920 -162.434 25.4689 -94.5817 45.5146 -55.8258 136.653 -56.6451 151.616 -254.583 GPRESSURE: 39920 -130.109 4.93316 -107.419 8.30864 -16.5384 125.296 -54.4953 219.77 -227.718 PRESSAVG: 39920 -23.0402 51.9192 -93.802 69.4832 -9.74425 143.474 -54.8286 126.208 1.13609 GPRESSAVG: 39920 -25.2894 53.8134 -102.425 68.9995 -8.68742 147.361 -64.689 129.014 3.80182 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39920 CPU: 234.963, 0.00576999/step Wall: 234.963, 0.00576999/step, 0.000448777 hours remaining, 244.214844 MB of memory in use. ENERGY: 39920 1908.9495 11154.0359 13668.2066 123.9173 -241755.6132 11281.1165 84.3183 0.0000 21382.1126 -182152.9563 122.8833 -203535.0689 -182001.5091 122.5111 -157.6143 -124.7887 762425.8322 -10.5494 -10.0583 PRESSURE: 39960 -390.502 -69.4172 -178.421 -24.7874 -248.207 -36.8043 -165.172 0.128093 -237.801 GPRESSURE: 39960 -333.31 -67.5429 -176.538 -36.3631 -259.053 -37.9491 -181.982 22.875 -189.853 PRESSAVG: 39960 -33.0245 22.0425 -59.5506 59.2786 34.4662 148.949 -37.3288 182.162 23.553 GPRESSAVG: 39960 -35.7137 19.9953 -55.8997 60.0736 38.6879 147.462 -32.5799 173.193 19.7021 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39960 CPU: 235.194, 0.00575063/step Wall: 235.194, 0.00575063/step, 0.000383375 hours remaining, 244.214844 MB of memory in use. ENERGY: 39960 1930.7923 11166.3733 13658.8970 126.9474 -241867.9556 11367.5310 85.0527 0.0000 21385.1110 -182147.2509 122.9005 -203532.3619 -181995.3585 122.7424 -292.1699 -260.7388 762180.8370 8.3316 7.5588 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 40000 WRITING COORDINATES TO RESTART FILE AT STEP 40000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40000 -24.5519 -48.6611 -62.3785 -34.0621 -15.0026 166.296 -68.9616 214.895 307.039 GPRESSURE: 40000 -1.11096 -101.808 -19.0428 -53.0507 60.2277 124.051 -41.2922 261.201 308.786 PRESSAVG: 40000 -4.25694 32.1095 -58.74 57.8739 8.76936 115.535 -53.604 157.943 7.82402 GPRESSAVG: 40000 -2.16272 26.6163 -55.6304 60.2274 6.60522 117.259 -52.9614 162.485 8.28598 TIMING: 40000 CPU: 235.748, 0.0138668/step Wall: 235.748, 0.0138668/step, 0.00077038 hours remaining, 244.214844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40000 1852.8185 11145.1763 13661.4040 112.3925 -241980.7631 11598.0260 86.6555 0.0000 21386.1853 -182138.1049 122.9067 -203524.2903 -181984.4318 122.7307 89.1615 122.6341 762303.5529 4.1121 4.2428 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40000 PRESSURE: 40040 -322.835 -142.232 -76.2098 -164.856 -129.889 0.885471 -60.3528 40.9092 -8.31368 GPRESSURE: 40040 -283.18 -128.58 -71.611 -82.1878 -121.178 43.1047 -154.198 119.879 37.4609 PRESSAVG: 40040 -78.8478 -39.9804 -17.5354 -42.9256 71.7909 95.2686 -21.9048 143.394 4.67151 GPRESSAVG: 40040 -79.7488 -33.5386 -16.933 -44.2471 71.3866 97.6116 -23.0296 141.063 7.16101 TIMING: 40040 CPU: 236.176, 0.010694/step Wall: 236.176, 0.010694/step, 0.000475287 hours remaining, 244.214844 MB of memory in use. ENERGY: 40040 1920.7464 11197.4011 13681.8247 126.2806 -241755.4094 11290.4663 85.4127 0.0000 21288.1377 -182165.1399 122.3432 -203453.2777 -182013.9898 122.5771 -153.6793 -122.2990 762432.2679 -0.7951 -0.4004 PRESSURE: 40080 112.741 39.3396 -91.3805 -33.6711 111.505 60.8397 -67.8895 86.504 -132.839 GPRESSURE: 40080 145.412 22.9278 -77.3432 -51.4111 117.23 146.316 -124.91 64.0072 -79.9758 PRESSAVG: 40080 31.0669 23.6374 -159.92 -26.7599 -57.6773 65.4022 -131.51 95.2013 -4.74992 GPRESSAVG: 40080 28.0824 26.8794 -158.372 -24.6043 -56.7094 62.379 -138.928 94.3592 -3.88842 TIMING: 40080 CPU: 236.403, 0.00568163/step Wall: 236.403, 0.00568162/step, 0.000189387 hours remaining, 244.214844 MB of memory in use. ENERGY: 40080 1927.3270 11132.1102 13691.6819 132.9471 -241943.5392 11571.8600 83.9671 0.0000 21247.0411 -182156.6048 122.1070 -203403.6459 -182005.3339 122.7313 30.4689 60.8887 761755.4706 -10.4534 -10.8385 PRESSURE: 40120 14.286 -1.93775 -98.9691 -67.1989 -99.6957 170.644 -34.5732 205.05 170.899 GPRESSURE: 40120 22.5464 -15.4225 -120.104 -45.3945 -36.7357 91.3442 -97.6682 186.482 205.484 PRESSAVG: 40120 -62.7037 32.2914 -138.463 -38.857 89.2801 73.1645 -99.3435 103.686 8.38889 GPRESSAVG: 40120 -57.7895 32.7422 -147.36 -45.6416 87.4841 72.4047 -91.734 103.897 5.70399 TIMING: 40120 CPU: 236.629, 0.00564574/step Wall: 236.629, 0.00564574/step, 0.000125461 hours remaining, 244.214844 MB of memory in use. ENERGY: 40120 1944.4967 11216.3190 13669.6525 129.9946 -241855.2934 11372.4415 83.7339 0.0000 21296.2490 -182142.4062 122.3898 -203438.6552 -181992.9341 122.4991 28.4965 63.7650 761716.6025 11.6551 11.7995 PRESSURE: 40160 87.3396 22.2021 -272.247 -34.586 49.8521 7.01866 -199.641 42.1722 267.615 GPRESSURE: 40160 140.071 8.64498 -251.49 -9.40082 71.0311 23.1004 -127.164 111.929 279.581 PRESSAVG: 40160 -15.546 -11.8006 -102.599 -74.2052 0.28296 63.5816 -32.2194 104.926 -8.57745 GPRESSAVG: 40160 -20.9594 -12.4837 -97.5062 -60.0934 2.20261 68.0325 -31.6134 103.168 -5.40761 TIMING: 40160 CPU: 236.855, 0.00565225/step Wall: 236.855, 0.00565226/step, 6.28028e-05 hours remaining, 244.214844 MB of memory in use. ENERGY: 40160 1905.8924 11202.3510 13685.1795 122.7706 -242037.9503 11585.3561 90.6808 0.0000 21328.4585 -182117.2614 122.5749 -203445.7199 -181964.6240 122.6127 134.9356 163.5607 761416.9048 -7.9468 -8.0548 PRESSURE: 40200 -0.229776 50.4299 104.911 13.738 -29.1384 260.164 142.51 241.743 -176.535 GPRESSURE: 40200 15.4911 41.7594 145.741 46.6199 21.8937 243.892 31.3902 160.327 -149.853 PRESSAVG: 40200 1.33575 -11.7144 -89.5994 -57.2012 -13.5414 149.49 -35.8039 154.092 0.661282 GPRESSAVG: 40200 5.10505 -17.0958 -87.7235 -65.9058 -14.67 143.604 -40.3127 160.624 -1.61979 TIMING: 40200 CPU: 237.079, 0.00560696/step Wall: 237.079, 0.00560697/step, 0 hours remaining, 244.214844 MB of memory in use. ENERGY: 40200 1910.8627 11216.9823 13697.6077 120.9727 -242092.5444 11535.4443 87.4595 0.0000 21428.4165 -182094.7986 123.1494 -203523.2151 -181936.9596 122.9296 -68.6344 -37.4893 761565.0212 -3.8481 -3.7282 TCL: Setting parameter langevintemp to 126 TCL: Setting parameter langevinpistontemp to 126 TCL: Running for 600 steps PRESSURE: 40200 -1.131 47.967 105.99 11.2752 -29.337 258.126 143.588 239.705 -175.138 GPRESSURE: 40200 15.9539 41.8331 145.687 46.6936 22.0151 243.786 31.3368 160.222 -149.7 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 40200 1910.8627 11216.9823 13697.6077 120.9727 -242092.5442 11535.4444 87.4595 0.0000 21427.8654 -182095.3495 123.1462 -203523.2150 -181942.6606 123.1462 -68.5355 -37.2437 761565.0212 -68.5355 -37.2437 LDB: ============= START OF LOAD BALANCING ============== 249.757 LDB: ============== END OF LOAD BALANCING =============== 249.757 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 249.758 PRESSURE: 40240 113.847 -47.2176 -183.159 -57.2551 100.703 144.145 -175.275 111.553 268.034 GPRESSURE: 40240 159.849 -37.841 -169.243 -104.856 148.289 97.8177 -159.825 117.657 279.047 PRESSAVG: 40240 22.8069 51.8383 -54.6642 33.3554 29.7103 167.743 -29.0945 141.601 11.4087 GPRESSAVG: 40240 22.7343 55.8631 -56.7869 39.3985 27.1157 169.572 -28.113 141.737 13.9733 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 40240 CPU: 237.322, 0.00575058/step Wall: 237.322, 0.00575058/step, 0.000894534 hours remaining, 242.230469 MB of memory in use. ENERGY: 40240 1900.6809 11185.0052 13639.5678 131.7868 -242015.8478 11547.0650 90.0119 0.0000 21427.9889 -182093.7413 123.1469 -203521.7302 -181941.6418 122.9074 160.8614 195.7282 761348.6876 21.3086 21.2745 PRESSURE: 40280 -204.006 -12.8514 -5.4238 -4.48981 -92.9669 151.849 -10.0225 72.2709 4.12857 GPRESSURE: 40280 -176.393 -59.4309 -69.7419 -7.86551 -29.4253 177.55 63.8904 117.443 -0.744404 PRESSAVG: 40280 -44.9798 -49.5159 -38.1274 -51.0527 38.5851 128.146 -38.1163 72.122 -19.7783 GPRESSAVG: 40280 -42.4755 -50.4463 -41.581 -60.2831 38.5976 127.187 -29.454 61.7786 -21.5772 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 40280 CPU: 237.549, 0.00568427/step Wall: 237.549, 0.00568427/step, 0.000821062 hours remaining, 242.351562 MB of memory in use. ENERGY: 40280 1946.6614 11138.5241 13681.4656 129.1319 -242096.5086 11634.1128 88.0350 0.0000 21420.9341 -182057.6436 123.1064 -203478.5778 -181901.6748 122.9781 -97.6149 -68.8541 761901.1896 -8.7243 -8.4851 PRESSURE: 40320 -73.1954 32.1498 -80.7066 45.6098 -60.9231 144.87 -49.1127 129.765 49.6684 GPRESSURE: 40320 -24.4306 17.9425 -100.916 47.2214 -42.4501 130.233 -189.333 74.3778 71.8987 PRESSAVG: 40320 45.0512 6.70439 -113.625 18.2625 -30.0051 95.9883 -106.258 43.1765 -14.4147 GPRESSAVG: 40320 38.0919 2.41433 -112.423 27.4015 -25.5593 94.369 -110.443 48.8692 -13.2905 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 40320 CPU: 237.777, 0.00568463/step Wall: 237.777, 0.00568463/step, 0.000757951 hours remaining, 242.425781 MB of memory in use. ENERGY: 40320 1924.7046 11180.8937 13683.9228 126.3910 -241813.0497 11435.3184 81.3478 0.0000 21337.2146 -182043.2568 122.6253 -203380.4713 -181889.7113 122.9531 -28.1500 1.6726 762189.9814 0.2104 -0.2526 LDB: ============= START OF LOAD BALANCING ============== 250.329 LDB: Largest compute 2330 load 0.066568 is 18.5% of average load 0.359965 LDB: Average compute 0.009948 is 2.8% of average load 0.359965 LDB: TIME 250.331 LOAD: AVG 0.359965 MAX 0.399663 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 None MEM: 242.426 MB LDB: TIME 250.331 LOAD: AVG 0.359965 MAX 0.399663 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 242.426 MB LDB: TIME 250.331 LOAD: AVG 0.359965 MAX 0.399663 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 242.426 MB LDB: ============== END OF LOAD BALANCING =============== 250.333 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 250.336 PRESSURE: 40360 -82.8275 -9.60627 -195.147 -10.2002 -29.1631 53.7382 -160.111 89.4125 143.986 GPRESSURE: 40360 16.6523 33.1266 -178.718 -0.92357 7.33327 72.8738 -77.4711 110.93 110.834 PRESSAVG: 40360 -36.2179 16.243 -30.8058 26.7897 49.2879 25.5061 3.67182 37.228 1.44686 GPRESSAVG: 40360 -28.9991 20.5004 -24.5507 25.6384 42.9395 24.745 1.46499 45.7127 1.52131 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 40360 CPU: 238.013, 0.00591469/step Wall: 238.013, 0.00591469/step, 0.000722906 hours remaining, 241.328125 MB of memory in use. ENERGY: 40360 1877.3716 11169.6390 13717.9097 126.3587 -241665.3226 11288.7780 86.3809 0.0000 21358.2915 -182040.5931 122.7464 -203398.8846 -181886.4774 122.6143 10.6651 44.9399 761777.9474 4.8390 5.1539 PRESSURE: 40400 -468.012 20.9295 -90.4704 -28.2834 -291.796 -192.713 -36.8047 -94.7517 -146.624 GPRESSURE: 40400 -451.486 85.9601 -94.268 -27.537 -177.954 -199.217 -106.972 -60.4732 -183.224 PRESSAVG: 40400 47.9434 -20.1602 -113.189 -44.918 7.3391 13.3843 -65.6429 77.0503 1.53721 GPRESSAVG: 40400 42.6937 -16.2117 -117.635 -46.9275 14.414 16.9863 -70.3623 72.1653 0.475702 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 40400 CPU: 238.244, 0.00575523/step Wall: 238.244, 0.00575524/step, 0.000639471 hours remaining, 241.414062 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: 40400 1881.7978 11214.9444 13690.2770 129.0982 -241616.1085 11097.5509 90.6900 0.0000 21551.7802 -181959.9702 123.8584 -203511.7504 -181804.6258 123.1935 -302.1439 -270.8881 762073.3550 18.9399 19.1945 PRESSURE: 40440 -290.488 33.0489 -18.3871 -54.1512 -224.536 309.169 -9.3057 418.87 -34.02 GPRESSURE: 40440 -258.102 55.9625 43.6744 -92.0088 -189.286 294.323 6.67917 356.853 -8.12679 PRESSAVG: 40440 -85.361 9.51074 -108.62 -62.235 77.5524 17.177 -73.7184 120.245 19.0281 GPRESSAVG: 40440 -83.1847 15.7385 -107.055 -66.8799 71.7841 13.0171 -63.4568 115.447 21.9876 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 40440 CPU: 238.472, 0.00571041/step Wall: 238.472, 0.00571041/step, 0.000571041 hours remaining, 241.410156 MB of memory in use. ENERGY: 40440 1922.8637 11126.8703 13677.3892 131.6612 -241479.6665 11145.1427 94.9050 0.0000 21433.3080 -181947.5262 123.1775 -203380.8342 -181794.6637 123.3044 -183.0145 -151.8385 762377.2997 3.7398 3.5290 PRESSURE: 40480 45.6775 63.549 -40.4196 -18.4198 17.0565 -46.7961 -57.6251 61.5936 -18.3476 GPRESSURE: 40480 114.963 43.3414 -72.7337 9.93919 45.7812 -48.3164 -150.416 106.632 -12.686 PRESSAVG: 40480 -79.2496 -8.17824 -5.01815 -93.799 108.825 14.4936 -16.9127 135.778 -4.57766 GPRESSAVG: 40480 -78.5383 -14.5892 -5.48735 -86.5137 110.56 15.7955 -20.4605 136.339 -6.55759 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 40480 CPU: 238.704, 0.00579733/step Wall: 238.704, 0.00579733/step, 0.000515318 hours remaining, 241.410156 MB of memory in use. ENERGY: 40480 1888.1453 11172.7275 13683.2864 123.1766 -241777.6027 11359.0141 93.5634 0.0000 21540.9680 -181916.7215 123.7962 -203457.6895 -181760.5464 123.3331 14.7955 49.3527 761259.2432 8.3325 8.4881 PRESSURE: 40520 216.48 -60.5634 -99.1899 -101.774 143.037 46.2796 -101.5 147.466 76.0074 GPRESSURE: 40520 235.209 -88.9764 -66.7008 -118.687 219.559 73.0635 -58.941 212.166 84.2753 PRESSAVG: 40520 45.9768 96.0764 -77.5239 35.7873 -50.8218 46.0245 -87.0473 148.965 9.30513 GPRESSAVG: 40520 46.15 88.51 -76.9851 30.5743 -50.9491 46.2936 -93.5473 149.253 9.04324 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 40520 CPU: 238.934, 0.00576415/step Wall: 238.934, 0.00576415/step, 0.000448323 hours remaining, 241.410156 MB of memory in use. ENERGY: 40520 1913.3047 11212.9758 13656.2112 127.4331 -241772.2102 11412.8742 88.7460 0.0000 21513.8115 -181846.8536 123.6402 -203360.6650 -181695.6683 123.5024 145.1748 179.6809 761427.4389 1.4867 1.4147 PRESSURE: 40560 -87.9274 62.7422 53.8949 56.1946 -279.593 -25.5415 97.6372 15.9825 45.8551 GPRESSURE: 40560 -79.933 69.0077 38.4159 65.6138 -228.122 -58.3514 75.7335 36.3365 72.4765 PRESSAVG: 40560 -61.6665 -5.421 -59.5146 -28.7153 42.8003 23.0768 -39.3614 91.795 -14.596 GPRESSAVG: 40560 -62.6464 -3.25559 -64.0844 -22.9849 42.5141 24.0717 -29.3393 90.7024 -13.0842 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 40560 CPU: 239.162, 0.00569042/step Wall: 239.162, 0.00569042/step, 0.000379361 hours remaining, 241.609375 MB of memory in use. ENERGY: 40560 1919.7832 11235.3861 13673.5998 127.2534 -241819.6272 11416.5497 84.7709 0.0000 21547.5156 -181814.7685 123.8339 -203362.2841 -181657.8895 123.8105 -107.2219 -78.5262 761814.5956 -11.1541 -11.0722 PRESSURE: 40600 -123.438 -115.556 -129.265 -118.833 -59.472 102.54 -74.7702 81.7787 -293.072 GPRESSURE: 40600 -143.779 -81.2011 -132.182 -113.006 24.4173 120.769 -18.043 84.119 -255.932 PRESSAVG: 40600 28.9848 -74.5326 -137.993 -74.4884 -16.2693 93.4582 -92.9828 94.7769 -35.2978 GPRESSAVG: 40600 25.5594 -70.7976 -132.763 -77.4756 -14.0124 94.5565 -97.3023 100.656 -34.0388 TIMING: 40600 CPU: 239.391, 0.0057355/step Wall: 239.391, 0.00573549/step, 0.000318638 hours remaining, 241.609375 MB of memory in use. ENERGY: 40600 1878.8994 11168.8330 13681.6405 129.0431 -241440.9698 11120.0177 88.0875 0.0000 21594.6484 -181779.8002 124.1047 -203374.4486 -181626.7748 123.7022 -158.6609 -125.0979 762795.5289 -7.5275 -7.4973 PRESSURE: 40640 170.248 -25.1824 -88.926 -34.096 244.102 -10.0541 -59.1047 -47.6817 -77.3286 GPRESSURE: 40640 267.627 -92.478 -133.091 -54.7688 235.252 34.0806 -153.386 8.45969 -74.6084 PRESSAVG: 40640 -33.2174 -28.4527 -79.7164 -39.9812 26.8451 44.7485 -38.0184 13.7211 21.0755 GPRESSAVG: 40640 -26.366 -30.8781 -80.4517 -41.5003 22.0431 43.2805 -43.07 8.30168 18.503 TIMING: 40640 CPU: 239.621, 0.00574634/step Wall: 239.621, 0.00574634/step, 0.000255393 hours remaining, 241.609375 MB of memory in use. ENERGY: 40640 1879.7779 11237.0718 13683.2530 129.3961 -241815.6428 11414.6217 86.5760 0.0000 21606.1260 -181778.8203 124.1707 -203384.9462 -181622.6231 123.8161 112.3404 142.7569 761826.9887 4.9011 4.7267 PRESSURE: 40680 38.3798 -133.212 49.5208 -112.01 -145.067 -13.9338 58.5475 -53.0358 -11.9253 GPRESSURE: 40680 -6.17505 -78.0921 68.8151 -114.869 -39.3983 -63.8648 9.2167 -63.5223 28.0362 PRESSAVG: 40680 26.1221 -78.7876 -6.19729 -71.3801 -34.5964 14.6455 23.8427 -24.9673 -4.57692 GPRESSAVG: 40680 24.0771 -75.5794 -8.03813 -74.8885 -30.7482 15.4177 26.3917 -22.7598 -5.46782 TIMING: 40680 CPU: 239.848, 0.00567767/step Wall: 239.848, 0.00567767/step, 0.000189256 hours remaining, 241.609375 MB of memory in use. ENERGY: 40680 1938.9866 11219.5041 13650.6699 127.7335 -241739.2022 11413.4892 87.2230 0.0000 21536.1925 -181765.4035 123.7688 -203301.5959 -181612.7704 123.8274 -39.5376 -5.8457 762141.4049 -4.3504 -4.0463 PRESSURE: 40720 -533.71 -17.492 -59.7539 1.66652 -143.974 165.383 -68.5768 105.12 -502.994 GPRESSURE: 40720 -453.66 28.0614 -111.345 21.5334 -181.581 195.659 -7.10872 71.9904 -456.811 PRESSAVG: 40720 15.246 -4.09621 -59.6695 17.3032 65.3025 102.299 -65.9545 45.1543 -1.55494 GPRESSAVG: 40720 18.6314 2.39626 -66.1881 18.5884 64.4523 103.048 -56.4596 49.5926 -4.64817 TIMING: 40720 CPU: 240.076, 0.0056937/step Wall: 240.076, 0.0056937/step, 0.000126527 hours remaining, 241.609375 MB of memory in use. ENERGY: 40720 1914.9750 11176.4281 13689.1051 123.8987 -241529.9744 11209.0596 82.7975 0.0000 21589.2491 -181744.4612 124.0737 -203333.7103 -181589.5000 123.9038 -393.5594 -364.0176 762684.1248 26.3312 26.1452 PRESSURE: 40760 -199.551 -107.855 -33.7042 -86.5184 -209.104 0.399037 -44.096 -7.03865 -182.182 GPRESSURE: 40760 -210.645 -27.0216 3.23889 -59.3704 -157.548 -57.4161 -159.34 -13.7443 -116.55 PRESSAVG: 40760 -34.5256 -56.5316 -17.0766 -34.8776 4.30282 53.0811 -30.998 20.5887 -61.1234 GPRESSAVG: 40760 -38.5577 -60.5231 -15.2318 -29.8867 4.7082 48.7469 -42.5474 19.9078 -57.2048 TIMING: 40760 CPU: 240.303, 0.0056785/step Wall: 240.303, 0.0056785/step, 6.30944e-05 hours remaining, 241.609375 MB of memory in use. ENERGY: 40760 1921.1453 11190.0387 13678.7677 120.9076 -241369.5244 11114.9828 83.2511 0.0000 21568.5237 -181691.9074 123.9546 -203260.4311 -181541.2061 124.1266 -196.9458 -161.5810 762471.3428 -30.4487 -30.3514 PRESSURE: 40800 -54.866 3.12447 94.6827 12.2162 290.735 95.5963 128.852 133.303 -44.5309 GPRESSURE: 40800 27.0455 -42.3187 39.8247 9.05252 286.593 125.53 77.4002 144.312 -20.5806 PRESSAVG: 40800 -73.2296 52.1186 -45.816 62.1356 17.9592 90.9772 -28.8065 107.398 39.4233 GPRESSAVG: 40800 -75.9795 45.8945 -41.5121 64.4982 19.0968 88.1239 -25.17 104.36 41.0595 TIMING: 40800 CPU: 240.531, 0.00568449/step Wall: 240.531, 0.0056845/step, 0 hours remaining, 241.609375 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: 40800 1965.4317 11252.9679 13709.7987 124.4182 -241678.0803 11352.3288 81.5064 0.0000 21559.0280 -181632.6005 123.9000 -203191.6286 -181482.3176 124.0773 63.7792 97.6859 761426.1312 -5.2824 -5.2744 TCL: Setting parameter langevintemp to 127 TCL: Setting parameter langevinpistontemp to 127 TCL: Running for 600 steps PRESSURE: 40800 -55.1185 1.96685 93.0162 11.0584 289.394 95.4429 127.185 133.15 -44.9902 GPRESSURE: 40800 26.9965 -42.0275 39.679 9.34357 286.653 125.457 77.2546 144.239 -20.689 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40800 1965.4317 11252.9679 13709.7987 124.4182 -241678.0808 11352.3288 81.5064 0.0000 21558.4733 -181633.1557 123.8968 -203191.6290 -181482.9755 123.8968 63.0951 97.6534 761426.1312 63.0951 97.6534 PRESSURE: 40840 -41.016 17.3459 -94.5739 21.8225 44.4367 -109.969 -55.1539 -103.218 83.697 GPRESSURE: 40840 -37.3961 56.8857 -117.461 1.60348 75.3254 -85.0201 81.2484 -161.188 156.056 PRESSAVG: 40840 -60.6276 -20.7324 -79.6243 -12.308 85.9142 40.1036 -39.3531 61.9715 5.21123 GPRESSAVG: 40840 -58.7822 -18.6654 -80.4633 -11.8814 84.954 46.4408 -39.4114 59.991 4.47344 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 40840 CPU: 240.771, 0.00570516/step Wall: 240.771, 0.00570516/step, 0.000887469 hours remaining, 241.609375 MB of memory in use. ENERGY: 40840 1937.0205 11221.8364 13692.6281 118.2363 -241543.3439 11239.3002 83.6494 0.0000 21625.0175 -181625.6554 124.2793 -203250.6730 -181471.4376 124.3069 29.0392 64.6617 761614.4256 10.1660 10.2151 PRESSURE: 40880 -139.258 -65.7186 -82.9024 -60.8003 -103.634 123.714 -55.3839 133.31 140.083 GPRESSURE: 40880 -48.9361 -22.8357 -107.496 -145.876 -92.1467 137.702 7.95073 172.944 138.022 PRESSAVG: 40880 -42.3945 -37.4254 -89.6163 -32.2811 21.3779 55.2255 -57.5393 72.5158 -11.0986 GPRESSAVG: 40880 -41.5695 -36.8699 -86.8269 -39.0031 22.4637 53.7419 -57.9092 70.06 -12.3909 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 40880 CPU: 241, 0.00571567/step Wall: 241, 0.00571567/step, 0.000825597 hours remaining, 241.609375 MB of memory in use. ENERGY: 40880 1917.9631 11265.9498 13702.4171 123.7482 -241684.6539 11217.2640 91.8559 0.0000 21783.5927 -181581.8631 125.1906 -203365.4558 -181424.5196 124.2326 -34.2698 -1.0202 761087.7991 -10.7050 -10.4989 PRESSURE: 40920 -57.6658 42.146 -57.5074 15.1685 -204.593 -53.0598 -71.6759 -26.6242 -160.606 GPRESSURE: 40920 -61.2674 44.9727 -51.8667 34.2324 -130.413 -44.1824 -180.017 -40.3647 -130.137 PRESSAVG: 40920 -24.708 11.9114 -96.0234 2.02861 10.7997 86.0823 -85.2728 102.148 11.3644 GPRESSAVG: 40920 -23.1131 13.4011 -95.9335 -1.98937 8.13759 82.5473 -87.9545 104.579 12.3096 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 40920 CPU: 241.227, 0.00569112/step Wall: 241.227, 0.00569112/step, 0.000758815 hours remaining, 241.613281 MB of memory in use. ENERGY: 40920 1951.6517 11265.7444 13701.2000 121.3249 -241276.9699 11016.7586 90.9139 0.0000 21598.7630 -181530.6134 124.1284 -203129.3764 -181377.0105 124.3990 -140.9549 -107.2724 762776.6688 -0.8480 -0.8886 PRESSURE: 40960 226.069 81.9001 -107.724 59.2652 52.6406 129.468 -112.361 146.421 31.0282 GPRESSURE: 40960 238.732 22.6006 -103.441 57.46 114.404 109.765 -70.6021 110.805 50.7679 PRESSAVG: 40960 35.3642 30.9251 -28.2151 4.39203 -36.162 63.2594 -42.2276 77.7368 7.1007 GPRESSAVG: 40960 31.7278 23.6336 -27.9254 12.4642 -31.187 67.0268 -40.3063 82.1699 7.26041 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 40960 CPU: 241.459, 0.00578547/step Wall: 241.459, 0.00578546/step, 0.000707112 hours remaining, 241.613281 MB of memory in use. ENERGY: 40960 1949.6496 11238.4614 13705.9890 131.0427 -241863.6255 11543.9793 97.5409 0.0000 21685.1346 -181511.8279 124.6248 -203196.9625 -181358.1006 124.6254 103.2459 134.6346 761081.5714 2.1010 2.6004 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 41000 WRITING COORDINATES TO RESTART FILE AT STEP 41000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41000 -51.5152 -34.1636 -8.96048 -36.0587 114.951 18.4279 -32.3514 77.3119 -168.413 GPRESSURE: 41000 -33.4218 15.4218 -9.44 -40.7892 147.976 3.07594 44.2393 92.4556 -121.87 PRESSAVG: 41000 -3.94383 -31.3089 -17.8359 -41.5029 -6.65289 59.9538 -29.182 100.277 -23.7456 GPRESSAVG: 41000 3.14478 -24.4637 -23.0778 -43.0645 -14.1738 59.9366 -29.5487 101.333 -22.741 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 41000 CPU: 241.813, 0.00885146/step Wall: 241.813, 0.00885146/step, 0.000983496 hours remaining, 241.613281 MB of memory in use. ENERGY: 41000 1937.7811 11251.1956 13702.4517 121.7145 -241649.5104 11330.0716 88.1563 0.0000 21695.8939 -181522.2457 124.6866 -203218.1396 -181364.6946 124.5343 -34.9922 -2.4386 761632.0888 -11.4475 -11.2567 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41000 PRESSURE: 41040 -125.02 -8.66465 -51.0353 -9.32511 -191.561 -35.0026 -24.4182 -40.2732 -31.0586 GPRESSURE: 41040 -126.817 -89.3513 -49.3884 -51.1979 -126.439 -23.5508 -20.564 -43.7947 12.2413 PRESSAVG: 41040 7.31373 -24.6205 41.6316 -25.4054 -39.8041 65.6344 34.3519 99.2758 6.89814 GPRESSAVG: 41040 0.65058 -21.68 45.4818 -31.0229 -31.9601 64.0491 40.1798 95.6683 5.02119 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 41040 CPU: 242.077, 0.00661144/step Wall: 242.077, 0.00661144/step, 0.000661144 hours remaining, 241.613281 MB of memory in use. ENERGY: 41040 1918.5558 11275.1705 13703.3100 127.5355 -241420.3813 11157.3458 83.6370 0.0000 21651.7482 -181503.0785 124.4329 -203154.8268 -181353.3197 124.4524 -115.8799 -80.3381 761652.7964 -8.5308 -8.7628 PRESSURE: 41080 90.8615 -25.0149 -170.734 -48.8407 11.9819 103.161 -110.148 104.673 -269.949 GPRESSURE: 41080 152.196 31.2943 -138.66 46.1498 -0.40641 174.031 -164.029 4.6171 -237.603 PRESSAVG: 41080 42.4445 15.0132 -110.692 1.47621 -41.6588 -2.20356 -63.8293 -10.433 13.3772 GPRESSAVG: 41080 43.8027 14.0487 -111.632 7.1498 -44.6381 -4.32985 -64.9521 -16.606 13.9454 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 41080 CPU: 242.306, 0.00572492/step Wall: 242.306, 0.00572492/step, 0.000508882 hours remaining, 241.613281 MB of memory in use. ENERGY: 41080 1943.7507 11198.3992 13656.6137 132.1215 -241926.7907 11637.8790 82.8556 0.0000 21812.4393 -181462.7315 125.3564 -203275.1708 -181303.8401 124.7517 -55.7018 -28.6043 760451.6124 4.7210 4.3700 PRESSURE: 41120 -3.68648 170.654 -16.9914 143.433 -227.293 -58.3573 44.4983 -91.31 45.4443 GPRESSURE: 41120 22.0839 76.8606 36.2465 43.3554 -154.256 -77.7311 74.202 -85.8199 40.4015 PRESSAVG: 41120 80.2358 39.883 7.6708 16.1894 -75.4041 88.3432 70.1526 74.5643 -3.11851 GPRESSAVG: 41120 80.4679 31.2023 11.1104 17.5778 -74.7448 90.9893 64.0827 84.9348 -3.87921 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 41120 CPU: 242.537, 0.00577438/step Wall: 242.537, 0.00577438/step, 0.000449119 hours remaining, 241.613281 MB of memory in use. ENERGY: 41120 1923.4884 11256.4423 13685.1590 124.1083 -241545.9683 11320.6862 87.2233 0.0000 21697.2262 -181451.6347 124.6943 -203148.8609 -181298.0153 124.7360 -61.8452 -30.5902 761642.9267 0.5711 0.6146 PRESSURE: 41160 -145.305 64.8089 -58.8024 53.533 93.0069 244.954 -37.2985 174.204 74.7363 GPRESSURE: 41160 -99.5271 103.113 -79.7286 72.0516 117.835 243.248 7.31142 151.981 103.975 PRESSAVG: 41160 -11.8674 12.9915 -116.605 -8.4146 -6.63219 106.513 -74.3647 52.5958 7.71236 GPRESSAVG: 41160 -12.9106 23.8769 -117.192 -19.8597 -10.7744 104.721 -72.4821 44.9241 13.1716 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 41160 CPU: 242.771, 0.00584377/step Wall: 242.771, 0.00584377/step, 0.000389585 hours remaining, 241.613281 MB of memory in use. ENERGY: 41160 1944.6364 11273.4676 13704.8608 121.9170 -241748.6402 11474.2911 88.6735 0.0000 21701.8598 -181438.9339 124.7209 -203140.7937 -181284.9142 124.8199 7.4796 40.7609 761320.2206 -3.5957 -3.5045 PRESSURE: 41200 17.4505 -78.1275 -41.0584 -88.4998 20.5758 73.004 -47.0894 20.5817 -19.2098 GPRESSURE: 41200 34.6847 -153.993 -71.6314 -64.2734 102.682 145.869 -103.765 -53.5561 -13.927 PRESSAVG: 41200 -31.0495 -43.1814 -53.7138 -54.7219 -16.6223 112.893 -50.6325 41.3914 9.73841 GPRESSAVG: 41200 -32.5934 -52.018 -61.1752 -48.3455 -11.539 110.847 -44.5845 44.0962 6.45089 TIMING: 41200 CPU: 243.002, 0.00577696/step Wall: 243.002, 0.00577697/step, 0.000320943 hours remaining, 241.613281 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: 41200 1961.2459 11200.3249 13713.3286 133.7355 -241493.0038 11298.3698 79.8226 0.0000 21702.2203 -181403.9562 124.7230 -203106.1766 -181247.5740 124.9022 6.2722 41.1464 761974.1693 -12.6445 -12.5605 PRESSURE: 41240 -13.3607 -24.1607 120.347 -38.6812 71.0062 134.323 79.714 162.52 -100.921 GPRESSURE: 41240 -14.5023 27.6346 101.492 -44.9633 92.2495 136.863 112.196 216.629 -18.9298 PRESSAVG: 41240 -62.9695 12.615 59.7983 0.305181 17.4093 87.5851 37.0151 78.6277 -25.0786 GPRESSAVG: 41240 -60.5473 16.0659 61.9666 2.24941 13.0175 89.4636 31.4381 85.5468 -23.033 TIMING: 41240 CPU: 243.235, 0.00581768/step Wall: 243.235, 0.00581768/step, 0.000258564 hours remaining, 241.613281 MB of memory in use. ENERGY: 41240 1937.8369 11246.7796 13690.1337 133.4220 -241416.0724 11204.7166 84.3015 0.0000 21744.7272 -181374.1546 124.9672 -203118.8819 -181217.2868 124.7744 -14.4251 19.6058 761549.7122 -23.5462 -23.5209 PRESSURE: 41280 -110.174 -21.8825 -14.2383 -35.3395 15.9278 46.0721 -54.7327 137.893 256.842 GPRESSURE: 41280 -40.2886 -14.4154 -2.04627 -70.3523 38.922 61.8025 -36.3194 93.3078 267.87 PRESSAVG: 41280 -43.4973 -12.4698 17.7305 -27.521 71.4362 121.044 -30.2625 186.621 16.8403 GPRESSAVG: 41280 -42.0917 -8.2669 21.0649 -30.9153 70.0551 123.069 -33.08 174.621 16.959 TIMING: 41280 CPU: 243.463, 0.00571489/step Wall: 243.463, 0.00571488/step, 0.000190496 hours remaining, 241.613281 MB of memory in use. ENERGY: 41280 1940.2393 11246.4269 13689.9785 115.9508 -241677.6047 11391.7090 90.4061 0.0000 21881.8866 -181321.0074 125.7555 -203202.8940 -181161.7419 125.1757 54.1988 88.8343 761597.8187 14.9264 14.9741 PRESSURE: 41320 1.64414 -63.2728 -143.889 -68.647 86.5608 70.0739 -140.197 150.998 -29.1967 GPRESSURE: 41320 54.516 -70.562 -170.878 -26.5709 97.3174 75.1139 -146.826 92.7576 7.69872 PRESSAVG: 41320 -12.9671 -37.5542 -82.5311 -45.3073 108.927 27.0938 -99.2975 118.809 -11.8459 GPRESSAVG: 41320 -12.9866 -40.2357 -84.3309 -43.0718 109.997 24.5779 -93.6099 129.064 -11.8022 TIMING: 41320 CPU: 243.691, 0.00569395/step Wall: 243.691, 0.00569396/step, 0.000126532 hours remaining, 241.613281 MB of memory in use. ENERGY: 41320 1900.6984 11140.4183 13670.7674 130.1997 -241476.9528 11318.4685 90.1469 0.0000 21909.0451 -181317.2084 125.9116 -203226.2535 -181156.6900 125.4103 19.6694 53.1774 761501.6121 28.0380 28.4026 PRESSURE: 41360 63.687 23.0773 -97.8508 -3.33236 -165.041 29.3279 -97.7421 77.5175 -247.258 GPRESSURE: 41360 94.8978 -0.33727 -136.954 -22.9949 -129.277 30.2177 -96.8071 72.8542 -222.634 PRESSAVG: 41360 21.2307 17.3235 -121.029 -1.16311 -34.8212 50.8805 -118.232 117.221 17.6438 GPRESSAVG: 41360 21.5989 12.5836 -123.353 2.07725 -33.8665 53.8909 -121.231 114.652 16.3704 TIMING: 41360 CPU: 243.921, 0.00574685/step Wall: 243.921, 0.00574684/step, 6.38538e-05 hours remaining, 241.613281 MB of memory in use. ENERGY: 41360 1911.1501 11267.6114 13737.1579 131.1221 -241330.6360 11114.8256 93.0504 0.0000 21829.0277 -181246.6907 125.4517 -203075.7184 -181093.5741 125.0540 -116.2037 -85.6711 761722.0807 1.3511 1.3676 PRESSURE: 41400 -134.698 9.50874 76.8336 -7.86174 -71.7477 154.343 67.4126 109.329 70.3974 GPRESSURE: 41400 -64.5762 28.9918 70.5764 13.3815 -37.3648 158.927 2.37831 156.683 80.1452 PRESSAVG: 41400 -21.8739 -26.3388 -37.4949 -46.5183 23.6681 80.9055 -38.5055 73.77 20.1853 GPRESSAVG: 41400 -24.6084 -21.3838 -25.9958 -54.4248 26.0339 82.2412 -46.7315 70.0219 20.3544 TIMING: 41400 CPU: 244.15, 0.00573194/step Wall: 244.15, 0.00573194/step, 0 hours remaining, 241.613281 MB of memory in use. ENERGY: 41400 1948.9056 11249.6073 13732.7308 135.4126 -241327.8954 11114.8244 92.3412 0.0000 21812.9421 -181241.1314 125.3593 -203054.0735 -181082.0007 125.1372 -45.3495 -7.2653 762136.8888 7.3265 7.2600 TCL: Setting parameter langevintemp to 128 TCL: Setting parameter langevinpistontemp to 128 TCL: Running for 600 steps PRESSURE: 41400 -130.425 11.0201 77.891 -6.35061 -72.411 153.829 68.4699 108.815 70.5451 GPRESSURE: 41400 -64.051 29.0744 70.8102 13.4638 -37.5127 159.018 2.61202 156.774 80.2731 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 41400 1948.9056 11249.6073 13732.7308 135.4126 -241327.8952 11114.8245 92.3412 0.0000 21812.3880 -181241.6852 125.3561 -203054.0732 -181087.2151 125.3561 -44.0970 -7.0969 762136.8888 -44.0970 -7.0969 PRESSURE: 41440 75.9866 -41.1302 -14.8034 -58.7437 398.296 206.729 -45.9142 111.834 30.4112 GPRESSURE: 41440 156.041 -80.1495 -60.1534 -77.2728 370.088 190.342 -74.5784 108.401 69.6537 PRESSAVG: 41440 -39.2439 -9.69024 -30.7441 -29.8883 46.8338 141.189 -46.8863 67.0023 0.369112 GPRESSAVG: 41440 -35.9665 -9.84892 -31.2719 -20.7759 42.2044 136.944 -42.6331 68.8889 0.532002 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 41440 CPU: 244.39, 0.00567834/step Wall: 244.39, 0.00567834/step, 0.000883298 hours remaining, 241.613281 MB of memory in use. ENERGY: 41440 1910.7395 11263.7099 13714.5424 128.7675 -241799.4379 11562.9038 93.3493 0.0000 21901.6106 -181223.8148 125.8689 -203125.4254 -181065.2676 125.4197 168.2311 198.5941 761191.7700 2.6530 2.2566 PRESSURE: 41480 220.394 4.47594 90.9357 -23.8961 93.3605 42.6358 57.7232 -32.3257 -128.687 GPRESSURE: 41480 199.7 -60.8479 101.583 50.7656 155.767 26.3546 -20.8735 -38.6834 -61.0772 PRESSAVG: 41480 -41.3046 31.2546 0.0307612 8.84097 79.9829 120.558 -42.3751 27.4389 15.5378 GPRESSAVG: 41480 -41.0227 28.7765 -1.38325 6.00973 85.702 120.187 -39.2689 33.1603 10.3855 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 41480 CPU: 244.621, 0.00576539/step Wall: 244.621, 0.0057654/step, 0.00083278 hours remaining, 241.613281 MB of memory in use. ENERGY: 41480 1945.2939 11293.7749 13690.9922 122.3302 -241594.7633 11459.5777 84.5123 0.0000 21832.3647 -181165.9173 125.4709 -202998.2821 -181005.8739 125.3062 61.6894 98.1300 761703.6074 18.0720 18.3549 PRESSURE: 41520 -4.95924 -22.6839 -103.453 -60.9973 121.338 140.114 -112.593 116.624 -3.62414 GPRESSURE: 41520 62.0295 -26.6074 -152.168 -53.8535 177.17 167.204 -148.295 48.6148 -26.357 PRESSAVG: 41520 -11.4644 -38.3884 -53.7374 -68.3452 5.69038 96.8529 -63.4059 46.241 17.2325 GPRESSAVG: 41520 -15.7076 -44.454 -60.6827 -58.5541 5.62447 96.6165 -63.8981 40.9398 21.0645 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 41520 CPU: 244.848, 0.00567543/step Wall: 244.848, 0.00567543/step, 0.000756724 hours remaining, 241.855469 MB of memory in use. ENERGY: 41520 1904.0830 11272.4324 13718.9374 127.3625 -241538.7778 11385.0847 84.7158 0.0000 21881.0326 -181165.1295 125.7506 -203046.1621 -181009.5217 125.5170 37.5850 70.9476 761645.6605 3.8195 3.6605 PRESSURE: 41560 -305.598 50.7227 -18.7323 -1.26988 -309.309 83.3357 -11.2124 50.7575 -407.411 GPRESSURE: 41560 -280.753 89.0365 -30.2812 -30.7266 -258.818 42.4134 76.7281 98.1731 -377.327 PRESSAVG: 41560 -90.2986 -2.99842 -72.9521 -53.3177 41.4645 19.6413 -70.3599 -1.98812 -28.158 GPRESSAVG: 41560 -83.6856 6.62303 -70.7078 -69.4757 38.7873 18.4606 -66.1129 -3.5489 -32.4962 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 41560 CPU: 245.077, 0.00573444/step Wall: 245.077, 0.00573443/step, 0.000700875 hours remaining, 241.855469 MB of memory in use. ENERGY: 41560 1967.2569 11227.0063 13682.3838 140.0287 -241350.9549 11159.4767 85.4302 0.0000 21986.2712 -181103.1011 126.3554 -203089.3723 -180949.1973 125.6921 -340.7728 -305.6327 762079.1296 -25.6640 -25.7982 PRESSURE: 41600 24.3592 56.0622 -216.101 20.3342 -126.504 119.428 -204.758 79.0078 135.616 GPRESSURE: 41600 74.2526 34.0502 -217.481 -6.37242 -88.4861 175.445 -170.263 118.518 136.407 PRESSAVG: 41600 -4.57943 85.5263 -21.0288 41.1534 -3.32623 111.039 -11.5047 78.3517 -4.19208 GPRESSAVG: 41600 -8.63226 88.9025 -18.7912 44.5099 0.0755509 112.655 -21.2311 79.0356 -2.37646 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 41600 CPU: 245.307, 0.00575511/step Wall: 245.307, 0.00575511/step, 0.000639457 hours remaining, 241.816406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41600 1929.1708 11294.8665 13755.8368 125.0079 -241353.3191 11257.0106 88.1963 0.0000 21772.3092 -181130.9211 125.1258 -202903.2303 -180976.6186 125.7432 11.1572 40.7246 761797.5344 -4.0326 -3.6444 PRESSURE: 41640 -25.1712 88.6067 56.8546 50.4504 83.1572 18.6705 99.9783 56.9949 177.368 GPRESSURE: 41640 46.0969 153.567 64.5998 60.8064 123.408 -1.34929 -20.448 14.3982 173.415 PRESSAVG: 41640 -52.1362 33.9331 -92.844 -2.13083 31.0257 85.08 -66.5986 82.1901 7.23727 GPRESSAVG: 41640 -47.5908 25.056 -90.5868 2.24724 27.1413 87.4633 -54.4698 73.5422 6.93301 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 41640 CPU: 245.541, 0.00584885/step Wall: 245.541, 0.00584885/step, 0.000584885 hours remaining, 241.816406 MB of memory in use. ENERGY: 41640 1927.5318 11249.8020 13719.8680 126.5688 -241395.6082 11328.3487 82.8258 0.0000 21886.6499 -181074.0132 125.7829 -202960.6631 -180917.6612 125.4610 78.4514 114.3066 761019.4465 -4.6244 -4.5055 PRESSURE: 41680 102.556 163.462 -177.296 138.682 81.0203 31.1792 -119.674 91.2045 1.37198 GPRESSURE: 41680 111.305 112.35 -238.207 137.537 121.912 16.7236 -25.9401 76.5902 38.9702 PRESSAVG: 41680 -6.69831 119.284 -57.771 84.1611 28.7214 -6.62635 -4.82773 44.5922 -22.517 GPRESSAVG: 41680 -13.5986 119.102 -62.5883 88.5348 31.1412 -6.28104 -18.9559 49.4273 -18.7545 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 41680 CPU: 245.772, 0.00576503/step Wall: 245.772, 0.00576504/step, 0.000512448 hours remaining, 241.816406 MB of memory in use. ENERGY: 41680 1905.3614 11319.8634 13751.7304 135.2314 -241401.1158 11295.8537 85.2476 0.0000 21894.3330 -181013.4950 125.8270 -202907.8280 -180860.2815 125.8249 61.6494 90.7292 761330.4703 -0.1647 -0.4039 PRESSURE: 41720 -209.203 23.7584 -38.4296 14.5044 -252.631 -1.61031 16.675 44.1817 -40.5857 GPRESSURE: 41720 -191.331 77.6806 -41.8632 41.8846 -186.466 -48.597 -14.2958 127.8 -20.5494 PRESSAVG: 41720 4.85329 -9.4159 -81.4758 -20.0377 -12.8858 -21.9022 -29.1051 35.0818 1.04807 GPRESSAVG: 41720 10.2861 -10.1207 -75.9743 -22.4632 -15.9191 -23.8772 -23.3085 42.305 -2.25042 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 41720 CPU: 246, 0.00571083/step Wall: 246, 0.00571083/step, 0.000444176 hours remaining, 241.816406 MB of memory in use. ENERGY: 41720 1974.3828 11364.7672 13714.2592 124.6303 -241225.5968 11064.5330 88.1721 0.0000 21946.3363 -180948.5160 126.1259 -202894.8523 -180796.3111 126.1675 -167.4733 -132.7820 762212.6104 -2.3281 -2.6278 PRESSURE: 41760 0.781821 6.79785 0.348478 4.62599 -59.0006 102.498 40.4978 104.475 303.786 GPRESSURE: 41760 42.6398 62.6196 2.78716 -85.1758 -13.5881 121.89 39.3008 39.3158 315.641 PRESSAVG: 41760 -11.2281 1.18468 -73.627 -7.58224 12.7321 68.9455 -23.2063 86.5773 9.11366 GPRESSAVG: 41760 -17.754 11.4688 -80.2102 -6.45793 13.287 68.0699 -14.095 83.8525 15.2386 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 41760 CPU: 246.231, 0.00575789/step Wall: 246.231, 0.00575789/step, 0.000383859 hours remaining, 241.777344 MB of memory in use. ENERGY: 41760 1926.5696 11377.9140 13711.6458 121.2213 -241552.2849 11347.6257 88.4889 0.0000 21988.4743 -180990.3452 126.3681 -202978.8195 -180837.4050 126.2161 81.8559 114.8975 761728.4079 3.5392 3.5905 PRESSURE: 41800 2.40181 -64.9787 -87.0871 -62.7782 21.143 106.369 -73.5451 85.1991 -92.0423 GPRESSURE: 41800 55.1293 -104.217 -66.7898 -87.438 121.352 67.4096 -7.94919 55.3827 -136.558 PRESSAVG: 41800 54.7903 -27.6801 -70.8067 -24.8453 -9.23475 25.597 -45.0903 18.5408 19.9676 GPRESSAVG: 41800 58.433 -35.9275 -65.7147 -28.5557 -10.6027 28.8695 -51.5332 19.9594 16.5244 TIMING: 41800 CPU: 246.459, 0.00571473/step Wall: 246.459, 0.00571473/step, 0.000317485 hours remaining, 241.699219 MB of memory in use. ENERGY: 41800 1945.6398 11312.9587 13699.1758 132.4620 -241710.6330 11592.9824 86.5855 0.0000 22001.1145 -180939.7142 126.4407 -202940.8288 -180784.5570 126.4036 -22.8325 13.3078 761544.1506 21.8411 21.4516 PRESSURE: 41840 139.892 -8.46255 -131.37 -0.7687 102.328 -68.2632 -130.976 -119.4 -0.0191997 GPRESSURE: 41840 181.086 -21.1447 -129.035 45.3518 130.652 -35.0794 -114.4 -58.6042 18.0386 PRESSAVG: 41840 10.2607 27.4243 -57.9383 34.5279 -41.6474 81.1351 -56.8162 43.3774 6.77448 GPRESSAVG: 41840 6.29208 31.1206 -58.1705 30.9154 -35.5987 78.1055 -67.6034 34.1787 4.39752 TIMING: 41840 CPU: 246.689, 0.00574734/step Wall: 246.689, 0.00574734/step, 0.000255437 hours remaining, 241.656250 MB of memory in use. ENERGY: 41840 1919.6385 11292.7402 13695.1040 130.8412 -241280.0734 11191.3538 84.2494 0.0000 22001.6345 -180964.5119 126.4437 -202966.1464 -180809.2131 126.0896 80.7336 109.9253 762139.7593 -8.2041 -8.3030 PRESSURE: 41880 -205.459 60.2497 75.2227 59.962 -285.709 74.9184 63.7652 -1.07125 2.06893 GPRESSURE: 41880 -197.758 111.019 65.9974 -76.6164 -186.139 34.6225 62.3687 -11.2458 7.87092 PRESSAVG: 41880 22.2025 -10.928 -43.7044 -8.51704 -43.7946 80.5512 -49.4244 1.39166 34.0927 GPRESSAVG: 41880 28.0509 -15.9708 -43.2873 -1.60844 -46.8243 86.5916 -39.6251 0.490336 31.7366 TIMING: 41880 CPU: 246.922, 0.00581356/step Wall: 246.922, 0.00581356/step, 0.000193785 hours remaining, 241.734375 MB of memory in use. ENERGY: 41880 1920.6041 11329.0962 13709.0533 120.9395 -241521.5226 11362.2484 81.8056 0.0000 22025.4360 -180972.3395 126.5805 -202997.7755 -180815.9894 126.3985 -163.0328 -125.3419 761867.1142 4.1669 4.3210 PRESSURE: 41920 -195.357 -96.1171 -121.802 -94.9124 -176.352 49.5713 -106.16 -20.4204 108.757 GPRESSURE: 41920 -176.71 -10.4289 -81.34 -79.6579 -126.693 67.69 -54.7925 4.84679 120.718 PRESSAVG: 41920 -70.3358 14.4651 -24.1662 14.7519 103.296 75.6484 -20.9156 11.2982 -7.76275 GPRESSAVG: 41920 -74.8358 21.7246 -30.2827 12.9971 104.123 66.8212 -16.8297 21.8134 -4.74449 TIMING: 41920 CPU: 247.149, 0.00569699/step Wall: 247.149, 0.00569699/step, 0.0001266 hours remaining, 241.855469 MB of memory in use. ENERGY: 41920 1994.7370 11320.1536 13749.8760 132.7506 -241296.3206 11131.4067 83.6204 0.0000 21940.7896 -180942.9867 126.0940 -202883.7763 -180791.6407 126.5216 -87.6502 -60.8947 761808.7726 8.3991 8.1808 PRESSURE: 41960 111.727 37.4466 -55.3248 33.4852 -21.7182 16.3225 -29.0795 47.3427 187.801 GPRESSURE: 41960 129.065 -78.0302 -9.35932 54.8948 25.1924 49.5349 -26.4401 18.9701 232.716 PRESSAVG: 41960 28.9017 -1.63889 -91.3454 -3.53065 -2.07312 76.761 -65.2989 59.891 2.68317 GPRESSAVG: 41960 30.7577 -5.24993 -87.9932 -2.05794 -2.93789 79.3043 -70.5945 58.7789 2.07658 TIMING: 41960 CPU: 247.383, 0.00583202/step Wall: 247.383, 0.00583202/step, 6.48002e-05 hours remaining, 241.851562 MB of memory in use. ENERGY: 41960 1919.4280 11321.4231 13700.2807 137.6816 -241403.8563 11340.8710 80.0899 0.0000 22011.0130 -180893.0690 126.4976 -202904.0820 -180737.2172 126.2786 92.6034 128.9914 761711.0189 9.8372 9.9655 PRESSURE: 42000 104.301 19.3297 46.4293 11.602 55.5351 -73.781 71.2057 10.3038 4.94576 GPRESSURE: 42000 126.567 14.8846 50.9117 55.4545 81.5212 -74.7872 -22.1549 -7.90153 58.0862 PRESSAVG: 42000 -17.9364 -44.746 4.94703 -45.3231 8.41554 28.4713 31.2109 85.5852 41.4732 GPRESSAVG: 42000 -15.2395 -40.2707 8.6532 -50.3205 10.7318 26.116 33.7472 79.4667 37.2259 TIMING: 42000 CPU: 247.617, 0.00585484/step Wall: 247.617, 0.00585484/step, 0 hours remaining, 241.851562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42000 1939.5838 11342.4784 13687.5755 123.5557 -241335.9590 11235.9980 86.3737 0.0000 22028.7238 -180891.6702 126.5994 -202920.3940 -180732.5390 126.7394 54.9274 88.7248 762581.8352 10.6508 10.9061 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 42000 WRITING COORDINATES TO RESTART FILE AT STEP 42000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 129 TCL: Setting parameter langevinpistontemp to 129 TCL: Running for 600 steps PRESSURE: 42000 103.429 20.6994 45.561 12.9717 55.2128 -75.6717 70.3372 8.41295 6.7229 GPRESSURE: 42000 126.716 14.9381 50.831 55.5079 81.6523 -74.8931 -22.2357 -8.00749 58.3904 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42000 1939.5838 11342.4784 13687.5755 123.5557 -241335.9586 11235.9980 86.3737 0.0000 22028.1595 -180892.2341 126.5961 -202920.3935 -180737.8694 126.5961 55.1216 88.9197 762581.8352 55.1216 88.9197 PRESSURE: 42040 -370.997 11.9702 -172.459 -6.1876 -113.885 155.703 -178.991 252.295 -361.68 GPRESSURE: 42040 -365.399 -38.885 -204.821 -50.3085 -50.7096 114.2 -82.4554 312.195 -339.909 PRESSAVG: 42040 -97.0779 -10.0877 -93.4019 -23.8805 77.3668 22.0689 -84.5424 123.855 -5.01243 GPRESSAVG: 42040 -98.5276 -7.56764 -100.349 -27.6017 75.0904 25.7099 -78.9635 127.557 -1.5619 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42040 CPU: 247.927, 0.00579543/step Wall: 247.927, 0.00579543/step, 0.000901512 hours remaining, 241.855469 MB of memory in use. ENERGY: 42040 1955.9524 11366.2572 13737.0541 131.5033 -241348.0875 11166.1665 85.2455 0.0000 22034.1405 -180871.7679 126.6305 -202905.9084 -180715.6366 126.4127 -282.1872 -252.0058 762169.4790 -8.2412 -8.3330 PRESSURE: 42080 -147.506 81.6328 98.4944 60.4716 228.231 -34.225 123.9 -2.03699 -203.838 GPRESSURE: 42080 -110.152 64.2144 143.065 68.8583 240.254 -35.1843 69.4922 -48.5735 -161.08 PRESSAVG: 42080 -86.0173 4.65849 -19.2359 -20.163 67.6912 55.1304 -16.4119 115.013 -20.9775 GPRESSAVG: 42080 -84.4617 -4.11704 -14.4654 -10.1046 67.2194 49.3447 -24.6731 114.79 -22.0259 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42080 CPU: 248.156, 0.00571684/step Wall: 248.156, 0.00571684/step, 0.000825766 hours remaining, 241.855469 MB of memory in use. ENERGY: 42080 1915.6803 11305.2439 13717.6495 127.7297 -241333.1503 11176.6282 84.5783 0.0000 22101.9508 -180903.6896 127.0202 -203005.6404 -180745.7855 126.7598 -41.0376 -10.3260 761883.3682 -13.1012 -13.0894 PRESSURE: 42120 128.244 -5.86997 -91.9037 -9.99889 -22.146 55.3765 -62.0425 17.7614 213.305 GPRESSURE: 42120 165.446 77.291 -96.3653 -29.6977 20.4862 75.1352 -79.105 54.997 238.214 PRESSAVG: 42120 9.598 -82.0996 3.27107 -94.8928 35.136 52.3131 28.9166 47.5414 49.7091 GPRESSAVG: 42120 8.38666 -78.6775 3.53288 -95.5174 38.7346 60.6915 35.3661 48.0463 47.6655 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42120 CPU: 248.386, 0.00573638/step Wall: 248.386, 0.00573638/step, 0.000764851 hours remaining, 241.855469 MB of memory in use. ENERGY: 42120 1954.6139 11360.4406 13696.2446 127.7121 -241568.7102 11468.1681 86.5020 0.0000 22005.2642 -180869.7647 126.4646 -202875.0289 -180715.1369 126.4283 106.4679 141.3821 761307.1462 31.4810 31.5956 PRESSURE: 42160 -187.437 53.6773 -51.6155 36.2125 -383.846 95.214 -45.6258 56.9616 -50.3035 GPRESSURE: 42160 -128.079 116.942 -71.9005 -27.1933 -321.469 71.6652 46.7537 74.6599 -70.1191 PRESSAVG: 42160 4.51816 38.5485 -84.4134 27.0144 -39.232 93.818 -56.8665 47.0636 -8.87392 GPRESSAVG: 42160 6.3211 37.0411 -81.7248 22.0964 -40.8002 89.2274 -58.1853 45.9202 -8.65992 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42160 CPU: 248.614, 0.0056997/step Wall: 248.614, 0.0056997/step, 0.00069663 hours remaining, 241.855469 MB of memory in use. ENERGY: 42160 1980.1493 11244.7990 13717.0006 125.2946 -241331.5026 11154.2833 90.0484 0.0000 22129.4798 -180890.4476 127.1784 -203019.9274 -180727.4877 126.8141 -207.1954 -173.2223 761641.8334 -14.5292 -14.3797 PRESSURE: 42200 186.395 -20.1403 78.3009 -47.8527 109.494 122.405 62.1717 113.63 446.027 GPRESSURE: 42200 194.721 -70.3237 72.1999 -25.1474 153.69 140.982 59.8964 33.0583 487.37 PRESSAVG: 42200 57.2812 25.6799 52.7924 2.88944 -78.632 19.3273 41.2266 0.322147 -23.9601 GPRESSAVG: 42200 57.1137 22.6888 49.1071 3.86617 -82.9855 24.3232 40.2568 3.4269 -21.3211 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42200 CPU: 248.84, 0.00566972/step Wall: 248.84, 0.00566972/step, 0.000629969 hours remaining, 241.855469 MB of memory in use. ENERGY: 42200 1941.5536 11395.1034 13753.4451 127.6928 -241570.6161 11352.1615 87.1247 0.0000 22089.7507 -180823.7844 126.9501 -202913.5350 -180665.0391 126.8923 247.3051 278.5938 760709.0049 -15.1036 -15.7310 PRESSURE: 42240 76.0791 175.272 53.9558 136.635 129.622 77.8743 67.0365 46.8186 277.275 GPRESSURE: 42240 122.559 158.902 77.5988 101.383 137.312 84.1266 40.2854 60.9927 325.131 PRESSAVG: 42240 13.4146 49.4608 1.28374 12.9081 53.4762 32.4836 -6.17108 25.6846 13.9998 GPRESSAVG: 42240 12.3289 57.0451 4.66787 8.13881 57.3456 24.0316 -4.39847 24.1163 13.3632 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42240 CPU: 249.066, 0.00565374/step Wall: 249.066, 0.00565374/step, 0.000565374 hours remaining, 241.859375 MB of memory in use. ENERGY: 42240 1948.6528 11331.0295 13731.5483 132.0860 -241661.4125 11506.2217 78.7858 0.0000 22090.0591 -180843.0292 126.9519 -202933.0884 -180687.0550 126.5033 160.9921 195.0008 760058.3713 26.9636 27.6792 PRESSURE: 42280 -190.881 -27.983 -119.631 -36.9664 -136.707 149.978 -76.3067 77.2106 -214.38 GPRESSURE: 42280 -192.908 -13.277 -114.239 -18.0004 -23.1362 182.451 2.93945 92.9331 -247.787 PRESSAVG: 42280 24.7598 -23.6923 12.143 -43.1191 1.98604 115.636 45.1749 54.8274 -23.6776 GPRESSAVG: 42280 23.4067 -31.7182 14.3328 -38.778 2.29418 119.291 34.0648 56.2767 -23.2174 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42280 CPU: 249.294, 0.00567695/step Wall: 249.294, 0.00567695/step, 0.000504618 hours remaining, 241.859375 MB of memory in use. ENERGY: 42280 1917.1999 11433.4014 13736.2803 124.0079 -241148.1899 11054.4116 80.7740 0.0000 21993.4055 -180808.7094 126.3964 -202802.1149 -180649.3103 126.6785 -180.6558 -154.6103 761093.3564 1.0228 0.8278 PRESSURE: 42320 79.8492 89.4088 47.1267 90.5073 47.7755 66.999 86.7184 36.0758 13.5089 GPRESSURE: 42320 129.476 68.14 14.7011 25.7423 108.135 133.612 36.3134 94.6403 13.6405 PRESSAVG: 42320 1.7069 31.3651 -68.0982 24.7939 -52.8343 102.943 -25.7892 41.9399 -27.9023 GPRESSAVG: 42320 1.11379 39.1287 -73.5899 21.8822 -51.5668 106.9 -18.3028 40.8966 -27.9216 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42320 CPU: 249.528, 0.00585216/step Wall: 249.528, 0.00585216/step, 0.000455168 hours remaining, 241.859375 MB of memory in use. ENERGY: 42320 1937.1016 11289.4971 13745.9438 129.6172 -241344.6290 11281.7663 80.8968 0.0000 22035.3258 -180844.4805 126.6373 -202879.8063 -180687.4514 126.6412 47.0445 83.7505 760926.0959 -26.3432 -26.1249 PRESSURE: 42360 202.477 -130.827 28.1716 -128.209 3.18854 114.684 63.6613 100.251 16.4202 GPRESSURE: 42360 232.655 -93.4601 -0.720032 -114.013 58.9815 127.144 104.209 83.668 19.034 PRESSAVG: 42360 67.4304 -4.24975 -19.1778 1.92994 -6.85665 133.598 19.4273 107.743 50.8845 GPRESSAVG: 42360 69.0389 -8.81814 -20.6344 4.7523 -9.11473 134.876 25.848 99.4433 51.3431 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42360 CPU: 249.758, 0.00575765/step Wall: 249.758, 0.00575765/step, 0.000383843 hours remaining, 241.859375 MB of memory in use. ENERGY: 42360 1944.3867 11400.0907 13695.4073 130.1962 -241598.2188 11406.3408 81.9728 0.0000 22154.1281 -180785.6961 127.3201 -202939.8243 -180626.0102 126.7846 74.0285 103.5568 760691.9003 37.1528 37.0891 PRESSURE: 42400 -247.239 56.4746 -61.3363 19.7814 -313.541 115.103 -28.0618 141.873 -2.32886 GPRESSURE: 42400 -219.608 -45.5858 -26.4824 -2.23601 -238.404 137.602 -42.1335 130.412 -12.1726 PRESSAVG: 42400 -89.2743 22.264 -52.2982 2.29181 -7.63996 93.6308 -14.382 104.267 -23.8461 GPRESSAVG: 42400 -86.5719 23.1841 -48.8059 3.6015 -9.20025 88.3906 -28.5465 112.948 -25.0712 TIMING: 42400 CPU: 249.986, 0.00569245/step Wall: 249.986, 0.00569245/step, 0.000316247 hours remaining, 241.859375 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: 42400 1959.0186 11376.5068 13746.5761 131.9214 -241044.9741 10924.2542 92.6702 0.0000 22051.6415 -180762.3853 126.7311 -202814.0268 -180604.3016 127.0464 -187.7029 -156.7283 761884.6838 -40.2535 -40.2811 PRESSURE: 42440 -185.025 38.1594 70.6758 6.97428 -24.5661 215.282 73.642 244.6 95.8832 GPRESSURE: 42440 -142.364 84.8257 100.91 35.1485 5.1419 211.062 0.184598 316.073 116.226 PRESSAVG: 42440 62.085 15.7399 -28.8051 -18.9726 -49.0366 105.197 -2.83999 139.514 1.17188 GPRESSAVG: 42440 60.4813 12.0925 -26.7338 -16.3944 -47.2593 107.4 3.91446 145.482 0.897102 TIMING: 42440 CPU: 250.214, 0.00569817/step Wall: 250.214, 0.00569817/step, 0.000253252 hours remaining, 241.859375 MB of memory in use. ENERGY: 42440 1944.3750 11398.6181 13705.0323 122.1539 -241393.4929 11288.7916 91.9368 0.0000 22142.8135 -180699.7718 127.2551 -202842.5853 -180545.6474 127.1105 -37.9025 -6.9987 761210.7414 4.7401 4.7064 PRESSURE: 42480 206.665 119.958 -71.9915 99.7998 -159.201 -206.653 -98.5245 -186.025 225.792 GPRESSURE: 42480 230.342 73.4611 -127.251 4.21271 -67.2793 -180.223 -30.4825 -173.006 207.942 PRESSAVG: 42480 34.1127 -5.69324 -68.5796 -33.4108 -1.03242 108.311 -84.373 134.856 -18.9889 GPRESSAVG: 42480 34.5725 -2.4224 -75.2218 -36.9192 -2.48129 106.653 -78.1674 124.435 -17.6584 TIMING: 42480 CPU: 250.443, 0.00574774/step Wall: 250.443, 0.00574774/step, 0.000191591 hours remaining, 241.859375 MB of memory in use. ENERGY: 42480 1972.8342 11363.5968 13697.8128 129.7956 -241352.4007 11334.7516 83.7747 0.0000 22085.8389 -180683.9961 126.9276 -202769.8350 -180527.7060 127.2566 91.0854 123.6683 760995.0986 4.6971 4.8109 PRESSURE: 42520 -45.8309 -92.7918 46.3351 -122.341 -61.8883 241.449 15.3627 271.189 -94.8117 GPRESSURE: 42520 -22.7233 -136.751 24.1632 -49.0324 -47.499 188.585 63.836 229.115 -45.7873 PRESSAVG: 42520 33.477 5.64151 46.4723 -14.2401 -35.2062 64.82 11.2325 86.7546 9.49943 GPRESSAVG: 42520 31.0169 3.27999 46.7847 -6.30672 -34.3221 67.8214 2.40845 86.469 10.3132 TIMING: 42520 CPU: 250.673, 0.0057423/step Wall: 250.673, 0.0057423/step, 0.000127607 hours remaining, 241.859375 MB of memory in use. ENERGY: 42520 1942.6213 11382.3340 13691.0423 128.7294 -241184.1872 11138.0999 84.0772 0.0000 22163.3174 -180653.9657 127.3729 -202817.2831 -180491.4490 127.1867 -67.5103 -38.6698 760885.3278 2.5901 2.3360 PRESSURE: 42560 -57.2206 95.6975 20.9407 66.3105 72.6254 -166.221 8.61508 -131.246 -77.7815 GPRESSURE: 42560 1.54546 124.335 -29.8956 64.0006 104.838 -173.788 -61.6773 -40.1267 -70.6457 PRESSAVG: 42560 39.7419 53.1095 -5.95127 22.3213 10.697 109.204 -28.8237 141.785 5.84647 GPRESSAVG: 42560 42.3488 58.4593 -3.82744 14.0814 8.61458 110.705 -25.9842 149.07 5.80592 TIMING: 42560 CPU: 250.903, 0.00573492/step Wall: 250.903, 0.00573492/step, 6.37213e-05 hours remaining, 241.859375 MB of memory in use. ENERGY: 42560 1927.8606 11378.3723 13697.8038 129.5130 -241509.7936 11409.8793 87.9082 0.0000 22249.4388 -180629.0178 127.8678 -202878.4566 -180470.4215 127.2173 -20.7922 11.9128 760106.2913 18.7618 18.9231 PRESSURE: 42600 303.056 31.0245 11.9346 -1.39207 209.791 203.593 33.16 224.322 -67.8376 GPRESSURE: 42600 300.627 33.7858 -12.6995 -22.5767 221.081 180.976 126.814 166.721 12.8169 PRESSAVG: 42600 11.039 44.2235 2.75836 12.8604 35.8488 30.1006 13.1485 62.078 23.7268 GPRESSAVG: 42600 10.6949 37.9633 1.18455 16.5039 40.3632 26.6585 16.2211 55.2575 19.5335 TIMING: 42600 CPU: 251.129, 0.00565022/step Wall: 251.129, 0.00565022/step, 0 hours remaining, 241.859375 MB of memory in use. ENERGY: 42600 1967.8988 11336.8548 13719.4103 127.3904 -241553.5520 11365.2091 88.6426 0.0000 22360.4181 -180587.7279 128.5056 -202948.1460 -180431.1865 127.8801 148.3364 178.1749 759799.8860 23.5382 23.5305 TCL: Setting parameter langevintemp to 130 TCL: Setting parameter langevinpistontemp to 130 TCL: Running for 600 steps PRESSURE: 42600 297.944 31.0933 12.2799 -1.32299 209.548 201.467 33.5051 222.196 -69.4796 GPRESSURE: 42600 300.798 33.6952 -12.7525 -22.667 221.232 181.022 126.761 166.767 12.3288 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 42600 1967.8988 11336.8548 13719.4103 127.3904 -241553.5525 11365.2090 88.6426 0.0000 22359.8457 -180588.3007 128.5023 -202948.1465 -180432.5538 128.5023 146.0041 178.1198 759799.8860 146.0041 178.1198 PRESSURE: 42640 -158.657 32.3955 -119.753 -3.36867 -137.399 80.8467 -75.3027 63.0837 -38.7167 GPRESSURE: 42640 -84.571 33.6587 -132.281 -19.4568 -115.892 72.7637 -70.8236 66.3994 -33.7348 PRESSAVG: 42640 -40.6886 17.3798 -51.9517 -20.182 48.3347 66.6109 -23.6573 61.8028 4.57353 GPRESSAVG: 42640 -40.8264 23.1532 -53.2185 -29.037 46.8003 67.1257 -23.4492 67.0159 7.03784 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42640 CPU: 251.372, 0.00577262/step Wall: 251.372, 0.00577262/step, 0.000897963 hours remaining, 241.859375 MB of memory in use. ENERGY: 42640 1942.4634 11448.6024 13723.7137 118.8528 -241081.9042 11029.1702 92.8758 0.0000 22184.2742 -180541.9517 127.4933 -202726.2258 -180380.5887 127.7724 -111.5909 -78.0661 760123.9975 4.0732 4.3373 PRESSURE: 42680 -42.591 127.917 22.8014 95.2538 -124.22 137.027 66.6172 77.9024 -232.339 GPRESSURE: 42680 -31.0901 86.2025 30.0539 112.246 -74.9695 147.508 17.5551 66.1829 -190.473 PRESSAVG: 42680 -12.6602 62.7037 -69.492 30.7801 40.6676 108.391 -21.6439 69.9525 9.90198 GPRESSAVG: 42680 -15.7989 61.0589 -71.3548 41.8889 40.115 105.007 -26.9629 68.874 13.3123 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42680 CPU: 251.601, 0.0057205/step Wall: 251.601, 0.0057205/step, 0.000826295 hours remaining, 241.820312 MB of memory in use. ENERGY: 42680 1924.3068 11368.5542 13752.6521 121.1020 -241024.9548 11034.1615 85.5016 0.0000 22195.2986 -180543.3780 127.5567 -202738.6765 -180383.5127 127.4714 -133.0501 -98.8444 760100.5055 12.6364 12.5428 PRESSURE: 42720 -126.241 35.7659 -210.923 -1.46982 182.737 156.153 -174.61 103.719 33.9106 GPRESSURE: 42720 -4.81413 39.3468 -208.005 -30.2625 159.157 185.121 -180.016 109.732 31.3639 PRESSAVG: 42720 -66.0482 -6.19904 -32.6623 -44.0864 -21.2104 123.114 14.666 61.9674 2.10661 GPRESSAVG: 42720 -58.5905 -9.45818 -25.6045 -51.3375 -22.8043 128.763 13.8677 53.7623 -3.53295 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42720 CPU: 251.831, 0.0057499/step Wall: 251.831, 0.0057499/step, 0.000766654 hours remaining, 241.859375 MB of memory in use. ENERGY: 42720 1951.2342 11459.2222 13733.4332 136.4513 -241130.3449 10988.5780 88.9131 0.0000 22252.0632 -180520.4496 127.8829 -202772.5128 -180365.9072 127.7584 30.1356 61.9021 759858.9298 -28.3840 -28.3092 PRESSURE: 42760 -8.36245 -84.5458 28.7137 -131.102 -290.218 54.4485 66.6549 28.1938 -37.6854 GPRESSURE: 42760 -2.64547 -52.1653 -5.07252 -176.18 -226.069 -17.3544 18.8916 -51.2221 -12.0984 PRESSAVG: 42760 -14.0076 -20.147 -91.4633 -59.4753 50.699 74.7925 -61.0065 44.9761 -10.6635 GPRESSAVG: 42760 -19.8019 -17.4879 -92.1216 -56.2924 50.9814 76.5528 -61.1044 50.9591 -5.39786 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42760 CPU: 252.06, 0.00572296/step Wall: 252.06, 0.00572296/step, 0.000699473 hours remaining, 241.859375 MB of memory in use. ENERGY: 42760 1968.2549 11417.1991 13742.0770 128.2291 -241094.4202 11075.9458 86.7194 0.0000 22131.4080 -180544.5869 127.1895 -202675.9949 -180386.7425 127.7107 -112.0887 -80.2711 759912.8114 8.6760 8.5939 PRESSURE: 42800 -204.258 100.814 -125.841 49.951 -234.828 -33.3379 -103.503 4.1288 75.3568 GPRESSURE: 42800 -158.082 149.034 -120.547 7.81397 -206.39 -46.6252 -65.3592 87.4817 102.221 PRESSAVG: 42800 -85.606 1.41434 30.9398 -47.2193 29.0574 48.5065 59.6563 53.1313 -19.9758 GPRESSAVG: 42800 -88.3894 5.07419 29.4719 -49.9308 28.8745 41.8324 62.468 56.1478 -17.0604 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42800 CPU: 252.292, 0.00580263/step Wall: 252.292, 0.00580263/step, 0.000644737 hours remaining, 241.820312 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: 42800 1955.5162 11408.5337 13686.0151 136.1473 -241167.8140 11191.5895 87.7455 0.0000 22212.4958 -180489.7708 127.6555 -202702.2667 -180325.8450 127.5900 -121.2432 -87.4172 760301.3041 -25.5081 -25.5251 PRESSURE: 42840 89.0765 87.5841 244.705 43.9227 28.5141 64.3717 228.116 115.512 163.957 GPRESSURE: 42840 139.298 55.6569 232.864 -40.3655 70.2954 17.4823 205.443 74.6286 169.242 PRESSAVG: 42840 -51.8704 117.825 -20.4711 67.2942 39.34 30.4381 -15.609 79.454 7.20493 GPRESSAVG: 42840 -48.9548 109.902 -19.9695 70.5823 41.5328 34.133 -13.4537 70.8931 2.78697 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42840 CPU: 252.522, 0.00575408/step Wall: 252.522, 0.00575407/step, 0.000575407 hours remaining, 241.859375 MB of memory in use. ENERGY: 42840 1958.0959 11446.6770 13691.9079 125.6127 -241087.7731 11186.9229 90.9461 0.0000 22118.8462 -180468.7645 127.1173 -202587.6106 -180310.6956 127.6855 93.8491 126.2784 761146.4758 -1.7751 -1.5450 PRESSURE: 42880 69.8275 -22.0451 72.626 -52.6705 -215.707 -30.2344 7.29375 67.1387 -45.9086 GPRESSURE: 42880 171.17 38.9857 45.1849 -56.2488 -186.363 -2.28953 -9.75965 28.4194 -71.2533 PRESSAVG: 42880 10.153 -11.0488 42.5221 -47.7449 -17.7205 14.7406 -4.14465 93.5712 33.8496 GPRESSAVG: 42880 13.0548 -8.96936 45.2516 -46.8885 -19.2971 11.5579 -10.2744 106.269 32.1176 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42880 CPU: 252.748, 0.00564913/step Wall: 252.748, 0.00564913/step, 0.000502145 hours remaining, 241.851562 MB of memory in use. ENERGY: 42880 1964.7083 11345.9648 13728.8774 126.6820 -241202.0314 11280.9091 91.3978 0.0000 22200.7154 -180462.7764 127.5878 -202663.4918 -180303.4258 127.7280 -63.9294 -28.8155 760782.8442 8.7607 8.6251 PRESSURE: 42920 -132.728 -21.3327 184.802 -35.0462 -328.627 -8.90146 112.995 55.0706 110.537 GPRESSURE: 42920 -149.616 -16.4281 159.82 -58.8613 -229.147 -51.4585 119.455 119.166 115.214 PRESSAVG: 42920 30.812 24.5013 78.5435 5.47602 -13.3433 16.3496 13.6945 98.0959 -42.7864 GPRESSAVG: 42920 27.9588 24.9803 74.5951 5.51531 -12.0331 23.4264 16.3462 93.8127 -40.0481 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42920 CPU: 252.977, 0.00572508/step Wall: 252.977, 0.00572508/step, 0.000445284 hours remaining, 241.851562 MB of memory in use. ENERGY: 42920 1950.3299 11430.1994 13746.6016 134.4754 -241144.2867 11078.7444 90.1927 0.0000 22235.3917 -180478.3516 127.7871 -202713.7433 -180325.1171 127.9193 -116.9393 -87.8498 760944.9672 -8.4392 -8.0408 PRESSURE: 42960 -105.016 133.387 5.63527 112.901 -70.559 205.988 -71.9125 231.353 -283.014 GPRESSURE: 42960 -36.3153 266.433 -22.1604 46.5095 -91.2147 203.522 -67.1832 139.168 -224.334 PRESSAVG: 42960 15.6976 62.3595 74.7507 43.0735 -24.8182 10.5037 -13.0141 50.3336 36.3367 GPRESSAVG: 42960 16.3561 63.9425 75.9102 39.2006 -26.2815 4.44005 -12.7585 40.9478 37.8829 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42960 CPU: 253.208, 0.00577577/step Wall: 253.208, 0.00577577/step, 0.000385051 hours remaining, 241.851562 MB of memory in use. ENERGY: 42960 1956.8206 11430.2654 13723.7660 132.3336 -241117.6448 11039.1762 90.8511 0.0000 22313.6295 -180430.8024 128.2367 -202744.4319 -180274.6655 128.1957 -152.8630 -117.2880 761204.8015 9.0721 9.3192 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 43000 WRITING COORDINATES TO RESTART FILE AT STEP 43000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43000 150.772 76.367 -23.6826 39.3188 245.38 -55.0617 -47.4369 -51.7418 484.882 GPRESSURE: 43000 184.867 40.7508 21.6668 15.9666 261.878 -65.917 -17.7851 -49.3751 520.974 PRESSAVG: 43000 -11.3981 22.5679 28.8399 -4.63622 24.7483 54.6312 -18.9006 67.1946 12.8606 GPRESSAVG: 43000 -8.02951 26.1237 29.7099 -4.13967 25.8404 58.2834 -20.0797 72.3723 8.62397 TIMING: 43000 CPU: 253.46, 0.0062968/step Wall: 253.46, 0.0062968/step, 0.000349822 hours remaining, 241.851562 MB of memory in use. ENERGY: 43000 1936.1057 11451.4971 13728.2004 123.3807 -241497.2730 11484.4597 85.9673 0.0000 22268.8833 -180418.7788 127.9796 -202687.6621 -180261.3452 127.9995 293.6781 322.5733 760366.0342 8.7369 8.8116 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43000 PRESSURE: 43040 -16.6134 19.3886 21.9021 -33.793 -155.367 71.1204 45.5765 50.6496 9.15665 GPRESSURE: 43040 31.5204 -11.2162 35.6252 5.79052 -140.622 67.9302 -2.21469 143.592 60.0954 PRESSAVG: 43040 -5.50251 85.5756 43.2161 39.5312 31.4491 0.730171 46.6092 -4.74886 -23.2712 GPRESSAVG: 43040 -7.93374 77.7901 38.4195 44.4835 29.6615 -1.26139 48.9187 -1.79016 -18.8107 TIMING: 43040 CPU: 253.69, 0.00575054/step Wall: 253.69, 0.00575054/step, 0.000255579 hours remaining, 241.851562 MB of memory in use. ENERGY: 43040 1978.2047 11494.2992 13716.7517 124.6600 -241180.2490 11068.2064 83.3755 0.0000 22296.3516 -180418.3999 128.1374 -202714.7515 -180269.8096 127.8456 -54.2745 -16.3354 760409.6055 0.8918 0.9724 PRESSURE: 43080 172.407 27.6588 -196.177 -20.2909 150.947 2.55123 -169.517 5.771 -172.457 GPRESSURE: 43080 206.461 74.3891 -138.685 -23.1759 178.633 23.4013 -192.291 -123.525 -150.39 PRESSAVG: 43080 1.34628 37.0796 -104.137 -14.3336 -24.0278 49.5692 -74.9238 35.2463 15.8467 GPRESSAVG: 43080 1.62089 39.3228 -98.8436 -6.64819 -24.1037 47.3961 -73.0431 34.7039 15.2346 TIMING: 43080 CPU: 253.924, 0.00583543/step Wall: 253.924, 0.00583544/step, 0.000194515 hours remaining, 241.859375 MB of memory in use. ENERGY: 43080 1960.4425 11440.3673 13744.7084 132.4209 -241302.3221 11299.7773 82.3670 0.0000 22257.6620 -180384.5768 127.9151 -202642.2388 -180228.0182 128.1078 50.2989 78.2345 760472.3454 -2.2783 -2.4161 PRESSURE: 43120 -181.211 -108.343 3.82903 -136.433 -137.097 2.80229 32.0925 47.0887 -100.668 GPRESSURE: 43120 -89.5869 -46.6119 -17.5614 -99.1006 -107.442 22.6413 99.1187 -35.1972 -127.689 PRESSAVG: 43120 -13.884 9.78992 -62.3199 -24.4961 -44.8314 -9.29114 -37.6149 11.231 33.4866 GPRESSAVG: 43120 -12.2504 13.9368 -60.6507 -36.9243 -42.8917 -2.5027 -39.469 11.9044 30.246 TIMING: 43120 CPU: 254.154, 0.00575933/step Wall: 254.154, 0.00575933/step, 0.000127985 hours remaining, 241.859375 MB of memory in use. ENERGY: 43120 1940.2948 11480.9750 13738.3874 129.1902 -241084.0689 11060.6924 84.9183 0.0000 22279.0175 -180370.5933 128.0378 -202649.6107 -180211.6715 128.1417 -139.6588 -108.2393 761031.8044 -8.4096 -8.2987 PRESSURE: 43160 -16.3335 0.568293 -89.725 -18.5259 99.5653 10.7716 -30.2396 39.5227 164.97 GPRESSURE: 43160 -7.01499 -54.9757 -121.732 -7.40044 116.792 10.0404 -71.4729 182.442 228.156 PRESSAVG: 43160 5.8904 48.6838 -42.5255 23.0717 9.51365 -15.2219 5.49002 17.4477 -4.62803 GPRESSAVG: 43160 1.15514 47.114 -45.6921 27.5145 9.20492 -19.6827 1.63415 19.315 0.155704 TIMING: 43160 CPU: 254.388, 0.00584551/step Wall: 254.388, 0.00584551/step, 6.49501e-05 hours remaining, 241.859375 MB of memory in use. ENERGY: 43160 1942.8410 11466.3813 13745.7873 134.2843 -241147.6034 11127.8390 88.0520 0.0000 22279.5203 -180362.8983 128.0407 -202642.4185 -180205.7585 128.0482 82.7340 112.6444 761410.8198 3.5920 3.5053 PRESSURE: 43200 -20.4036 46.9515 91.357 38.2643 -352.397 78.3496 120.785 121.403 4.70057 GPRESSURE: 43200 8.61766 87.288 103.089 66.7263 -270.595 150.299 38.646 39.333 -2.99459 PRESSAVG: 43200 56.6458 67.8466 -95.4519 55.1399 -87.9126 94.1987 -54.8677 140.859 -18.2645 GPRESSAVG: 43200 59.8827 68.4266 -92.228 54.2215 -87.2608 94.8452 -53.5591 137.543 -21.3039 TIMING: 43200 CPU: 254.621, 0.00582771/step Wall: 254.621, 0.00582772/step, 0 hours remaining, 241.859375 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: 43200 1952.0027 11342.6665 13756.8740 132.9061 -241057.8237 11074.5379 86.2422 0.0000 22361.8047 -180350.7896 128.5136 -202712.5943 -180189.3389 128.2452 -122.7001 -88.3239 761490.4568 -16.5104 -16.2273 TCL: Setting parameter langevintemp to 131 TCL: Setting parameter langevinpistontemp to 131 TCL: Running for 600 steps PRESSURE: 43200 -20.3374 45.9133 90.7154 37.2261 -355.89 77.2829 120.143 120.336 3.84487 GPRESSURE: 43200 8.60545 87.2164 103.269 66.6547 -270.58 150.437 38.8261 39.4709 -2.96813 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 43200 1952.0027 11342.6665 13756.8740 132.9061 -241057.8233 11074.5380 86.2422 0.0000 22361.2407 -180351.3531 128.5104 -202712.5939 -180190.0321 128.5104 -124.1276 -88.3144 761490.4568 -124.1276 -88.3144 PRESSURE: 43240 -114.758 125.732 -144.578 118.859 211.128 4.21128 -160.093 19.9628 -35.0107 GPRESSURE: 43240 -21.7154 111.438 -102.903 124.367 212.307 1.29089 -138.619 29.6601 -32.8565 PRESSAVG: 43240 14.0301 0.125594 4.41138 -2.63742 11.2569 29.9141 14.7666 63.3342 -3.21556 GPRESSAVG: 43240 13.3872 -3.96223 1.17351 -6.36173 11.965 32.6122 20.694 65.093 -3.94669 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 43240 CPU: 254.867, 0.00583501/step Wall: 254.867, 0.00583501/step, 0.000907668 hours remaining, 241.859375 MB of memory in use. ENERGY: 43240 1966.6974 11507.3285 13714.4173 130.2507 -241163.3977 11065.0852 87.1358 0.0000 22377.3778 -180315.1050 128.6031 -202692.4827 -180154.9665 128.4743 20.4531 52.5783 760887.4783 7.3571 7.1352 PRESSURE: 43280 -139.256 21.713 183.152 -24.8143 -100.251 15.7564 131.997 2.45789 260.968 GPRESSURE: 43280 -108.559 141.505 212.828 -25.6614 -27.5897 -45.4502 58.3083 64.0122 255.656 PRESSAVG: 43280 1.66675 70.4651 -27.2324 43.4824 -30.9052 32.6402 -57.8198 33.4981 20.7562 GPRESSAVG: 43280 2.02918 72.653 -23.7432 49.9677 -32.795 25.6407 -63.9914 30.5151 22.4173 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 43280 CPU: 255.102, 0.00586685/step Wall: 255.102, 0.00586685/step, 0.000847433 hours remaining, 241.742188 MB of memory in use. ENERGY: 43280 1997.0017 11412.3712 13726.1091 132.5165 -241123.2832 11180.4816 85.1415 0.0000 22321.7622 -180267.8993 128.2835 -202589.6616 -180112.0705 128.4883 7.1537 39.8357 760613.9262 -2.8274 -2.7828 PRESSURE: 43320 -65.8027 41.7148 -23.5446 -18.9139 -144.567 143.072 -95.8591 66.2878 441.46 GPRESSURE: 43320 -32.1879 51.5965 20.7775 -62.9762 -107.81 141.8 -133.29 81.7471 452.436 PRESSAVG: 43320 -34.9609 67.6541 -11.2903 7.36031 58.0413 79.6999 -78.0851 41.5314 -12.4662 GPRESSAVG: 43320 -36.7462 68.9183 -12.0784 1.57872 58.1806 82.7554 -72.6049 44.6141 -10.3839 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 43320 CPU: 255.335, 0.00582992/step Wall: 255.335, 0.00582992/step, 0.000777323 hours remaining, 241.742188 MB of memory in use. ENERGY: 43320 1964.3329 11468.1681 13717.6554 131.0532 -241095.4767 11047.8836 87.0408 0.0000 22465.1899 -180214.1529 129.1078 -202679.3428 -180056.8366 128.5869 77.0299 104.1461 760716.9924 3.5381 3.6835 PRESSURE: 43360 -18.7839 102.25 -67.78 66.8282 231.364 80.2204 -153.209 -9.52218 -43.5109 GPRESSURE: 43360 74.7704 115.262 -68.6914 85.3905 270.608 41.4041 -133.96 -1.11843 -73.2111 PRESSAVG: 43360 -53.5025 138.682 45.2921 90.4303 25.3945 70.3917 -34.9385 -21.6997 4.86357 GPRESSAVG: 43360 -50.2608 137.87 43.2732 96.0648 26.9664 68.7065 -35.8154 -22.3224 1.09427 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 43360 CPU: 255.566, 0.00578634/step Wall: 255.566, 0.00578634/step, 0.000707219 hours remaining, 241.746094 MB of memory in use. ENERGY: 43360 1986.4370 11521.8106 13701.9866 128.3080 -241296.5408 11255.4051 90.8026 0.0000 22395.3982 -180216.3928 128.7067 -202611.7910 -180061.5329 128.5324 56.3562 90.7224 760225.5808 -7.7481 -7.4001 PRESSURE: 43400 56.9872 -101.286 25.3286 -98.4471 17.7226 -78.4195 -5.01589 -135.276 70.3624 GPRESSURE: 43400 65.1828 -58.3737 53.6307 -85.2229 66.9277 -93.724 9.76331 -107.56 111.544 PRESSAVG: 43400 31.0605 13.173 6.43731 -2.52413 14.7293 85.1562 -60.6428 3.15102 24.2173 GPRESSAVG: 43400 28.7157 7.62354 10.4166 -6.35935 13.3253 83.2234 -63.0191 6.19796 27.4948 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 43400 CPU: 255.799, 0.00580385/step Wall: 255.799, 0.00580385/step, 0.000644872 hours remaining, 241.863281 MB of memory in use. ENERGY: 43400 1952.0475 11528.5662 13707.3979 133.4637 -241174.6915 11198.0015 89.9569 0.0000 22333.7116 -180231.5463 128.3521 -202565.2579 -180071.9496 128.7172 48.3574 81.2183 760398.0537 23.3357 23.1786 PRESSURE: 43440 -197.789 -61.3375 70.5713 -13.6772 -118.297 142.539 73.7095 159.887 -358.83 GPRESSURE: 43440 -108.001 -56.4803 36.3585 -79.5493 -127.395 109.179 -15.5142 187.371 -331.759 PRESSAVG: 43440 14.4465 -52.2949 -8.1605 -25.8558 -32.2402 124.133 -10.7619 104.087 -2.37057 GPRESSAVG: 43440 16.6355 -47.4078 -6.94825 -26.7036 -31.4191 127.754 -14.2789 102.186 -5.31366 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 43440 CPU: 256.033, 0.00586396/step Wall: 256.033, 0.00586396/step, 0.000586396 hours remaining, 241.863281 MB of memory in use. ENERGY: 43440 1979.8194 11472.0645 13757.9199 134.6227 -241120.2754 11042.9401 90.7562 0.0000 22431.7378 -180210.4149 128.9155 -202642.1527 -180046.7781 128.7155 -224.9723 -189.0517 760301.7260 -6.7214 -6.6991 PRESSURE: 43480 -187.945 90.871 7.28277 120.563 -288.071 24.1774 45.3934 82.6113 -90.6482 GPRESSURE: 43480 -179.093 102.51 18.8359 107.48 -274.177 -6.84371 58.8039 33.176 -35.9136 PRESSAVG: 43480 -7.3435 22.8382 -42.3809 62.5477 -18.4898 23.6007 -20.4554 62.1877 -19.9966 GPRESSAVG: 43480 -9.95452 21.1184 -50.2157 61.486 -18.3855 27.8014 -15.9702 58.2325 -17.5539 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 43480 CPU: 256.263, 0.00575107/step Wall: 256.263, 0.00575107/step, 0.000511206 hours remaining, 241.863281 MB of memory in use. ENERGY: 43480 1976.9624 11513.1365 13758.0214 137.3944 -240913.3535 10801.7236 87.1282 0.0000 22460.3047 -180178.6825 129.0797 -202638.9872 -180021.4994 128.5643 -188.8880 -163.0614 760652.0534 -15.2766 -15.2980 PRESSURE: 43520 99.4792 169.567 -189.508 156.384 -166.26 -2.07987 -129.984 37.8485 -103.048 GPRESSURE: 43520 153.581 158.026 -178.005 108.89 -132.615 -60.2207 -172.252 -1.08733 -102.866 PRESSAVG: 43520 42.2843 54.9021 -44.8509 65.7297 -51.7789 16.9628 2.0031 75.3169 -2.76022 GPRESSAVG: 43520 43.4006 52.7294 -40.7983 69.7047 -49.9057 13.1028 -7.15311 76.3703 -5.07359 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 43520 CPU: 256.492, 0.00572049/step Wall: 256.492, 0.00572048/step, 0.000444926 hours remaining, 241.863281 MB of memory in use. ENERGY: 43520 2010.8271 11514.2414 13735.4330 124.9364 -240986.9527 10961.2113 86.9988 0.0000 22398.7246 -180154.5801 128.7258 -202553.3047 -179995.8036 128.7427 -56.6096 -27.2996 759388.2065 -4.0849 -3.8596 PRESSURE: 43560 70.3019 85.9946 -67.4851 32.6881 11.5208 76.8282 26.2287 70.3734 -24.4398 GPRESSURE: 43560 68.6002 112.264 -44.0764 54.3058 17.0094 106.205 69.5927 82.7037 64.9563 PRESSAVG: 43560 41.6916 49.1271 -48.3474 13.8034 -39.7846 3.97345 28.2363 19.6958 12.0559 GPRESSAVG: 43560 41.7992 54.9876 -48.5909 15.1971 -42.2151 11.3798 36.2643 13.293 14.7585 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 43560 CPU: 256.722, 0.00575521/step Wall: 256.722, 0.00575522/step, 0.000383681 hours remaining, 241.824219 MB of memory in use. ENERGY: 43560 1984.4247 11494.7947 13730.3470 126.3711 -241053.4954 11087.2183 88.0532 0.0000 22346.7523 -180195.5342 128.4271 -202542.2865 -180042.4574 128.6403 19.1276 50.1887 759172.3881 4.6543 4.7809 PRESSURE: 43600 -201.379 71.6107 131.03 8.22493 -52.3242 173.364 211.771 129.879 27.4492 GPRESSURE: 43600 -167.892 52.8986 71.6888 -59.8102 -26.427 155.685 164.12 84.6212 56.104 PRESSAVG: 43600 5.00503 70.0989 -63.4105 9.77863 23.1116 85.6982 32.3948 60.8772 -8.25597 GPRESSAVG: 43600 7.97725 71.694 -64.3462 0.184544 23.2233 81.3318 31.4732 67.1826 -11.8346 TIMING: 43600 CPU: 256.952, 0.00573591/step Wall: 256.952, 0.00573592/step, 0.000318662 hours remaining, 241.863281 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: 43600 1996.1630 11496.4736 13745.9131 120.0630 -241178.3555 11055.8682 88.4896 0.0000 22458.1507 -180217.2344 129.0673 -202675.3851 -180058.1339 128.7080 -75.4179 -46.0716 759537.1520 6.6202 6.4553 PRESSURE: 43640 81.3875 32.713 -161.323 -18.7458 -123.158 81.1682 -129.336 19.5019 66.379 GPRESSURE: 43640 47.0619 45.4313 -130.322 5.39086 -53.7422 53.931 -153.679 38.0309 117.67 PRESSAVG: 43640 26.9148 94.3969 -102.055 38.5302 15.9281 31.7459 -44.7769 -22.8447 -1.53785 GPRESSAVG: 43640 23.2815 96.487 -103.746 43.1992 14.8062 30.96 -43.8562 -17.4548 1.79254 TIMING: 43640 CPU: 257.182, 0.00576907/step Wall: 257.182, 0.00576907/step, 0.000256403 hours remaining, 241.863281 MB of memory in use. ENERGY: 43640 2005.3192 11520.9530 13711.8469 122.5236 -241234.2159 11236.9924 87.2817 0.0000 22347.4903 -180201.8086 128.4313 -202549.2989 -180043.5861 128.9604 8.2028 36.9967 759682.7599 13.7683 13.2934 PRESSURE: 43680 47.5377 176.786 68.9073 144.389 128.539 154.165 42.8353 166.462 36.4236 GPRESSURE: 43680 109.477 145.474 57.9507 143.245 187.515 124.168 -31.9974 106.404 9.89078 PRESSAVG: 43680 9.66472 73.3167 -34.8582 32.0045 36.52 50.5038 -35.7245 17.3386 8.90956 GPRESSAVG: 43680 6.19986 68.6888 -33.4607 33.2429 40.5326 44.5037 -35.8256 11.4277 8.73243 TIMING: 43680 CPU: 257.414, 0.00578971/step Wall: 257.414, 0.00578971/step, 0.00019299 hours remaining, 241.824219 MB of memory in use. ENERGY: 43680 1958.9284 11474.5926 13744.5751 136.6366 -241243.8728 11124.8042 88.6294 0.0000 22489.2051 -180226.5014 129.2458 -202715.7065 -180060.1291 128.6480 70.8335 102.2941 759534.0837 18.3648 18.4883 PRESSURE: 43720 -279.525 115.481 -122.935 88.3089 -9.62797 46.4931 -167.941 82.0942 -288.869 GPRESSURE: 43720 -268.401 96.4506 -101.439 76.9614 72.9788 48.8876 -60.5994 51.3081 -294.744 PRESSAVG: 43720 -41.1067 88.8895 -24.5513 60.3971 43.3873 6.46034 -67.3722 49.38 13.0371 GPRESSAVG: 43720 -34.4764 87.0934 -24.2175 65.5916 40.7464 15.945 -68.6431 53.4499 9.08576 TIMING: 43720 CPU: 257.646, 0.00578932/step Wall: 257.646, 0.00578932/step, 0.000128652 hours remaining, 241.863281 MB of memory in use. ENERGY: 43720 1977.5648 11607.4285 13730.5342 138.8649 -241177.8991 11076.9340 88.1063 0.0000 22326.6227 -180231.8437 128.3114 -202558.4664 -180074.6948 128.6883 -192.6738 -163.3890 760134.9292 5.1059 5.1186 PRESSURE: 43760 19.1087 65.645 -2.55104 60.0799 -416.39 -174.369 -33.1777 -169.278 216.586 GPRESSURE: 43760 75.6922 39.08 -5.04772 114.326 -374.045 -128.555 -80.8567 -54.063 228.508 PRESSAVG: 43760 27.3367 108.691 14.9891 83.9835 -60.4087 -33.2712 -27.7777 -13.899 6.5111 GPRESSAVG: 43760 24.8437 111.82 14.0309 78.844 -57.0196 -32.2012 -29.4391 -13.2365 6.03219 TIMING: 43760 CPU: 257.878, 0.00580166/step Wall: 257.878, 0.00580166/step, 6.44629e-05 hours remaining, 241.863281 MB of memory in use. ENERGY: 43760 1994.7990 11415.4789 13734.6053 122.9324 -241090.0017 11101.5335 89.2321 0.0000 22384.5762 -180246.8445 128.6445 -202631.4207 -180083.8175 128.9167 -60.2318 -23.2816 759875.2433 -8.8536 -8.7146 PRESSURE: 43800 117.142 -20.6954 -84.6902 4.74379 124.506 158.828 -109.927 157.876 163.415 GPRESSURE: 43800 98.8123 23.4889 -56.1854 -30.2909 186.992 153.687 -147.46 178.863 215.557 PRESSAVG: 43800 13.943 24.5855 -8.78812 43.5175 -14.4725 12.0687 -39.1739 14.5649 4.80219 GPRESSAVG: 43800 16.1414 25.9059 -6.33377 44.728 -19.3159 6.99216 -38.6809 5.62349 7.54743 TIMING: 43800 CPU: 258.106, 0.00570045/step Wall: 258.106, 0.00570045/step, 0 hours remaining, 241.863281 MB of memory in use. ENERGY: 43800 1933.5452 11390.3364 13720.6473 135.0719 -241245.8803 11225.9700 87.2993 0.0000 22502.2871 -180250.7231 129.3210 -202753.0102 -180083.5056 128.3678 135.0213 167.1204 758757.9538 1.4242 1.4577 TCL: Setting parameter langevintemp to 132 TCL: Setting parameter langevinpistontemp to 132 TCL: Running for 600 steps PRESSURE: 43800 118.449 -21.9409 -82.7436 3.49824 126.542 157.773 -107.981 156.821 164.027 GPRESSURE: 43800 99.2762 23.5545 -56.4148 -30.2253 187.486 153.623 -147.69 178.8 215.715 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 43800 1933.5452 11390.3364 13720.6473 135.0719 -241245.8797 11225.9699 87.2993 0.0000 22501.7116 -180251.2980 129.3176 -202753.0096 -180090.5723 129.3176 136.3396 167.4922 758757.9538 136.3396 167.4922 PRESSURE: 43840 -2.13404 -39.3658 7.6143 -7.29741 36.3748 200.325 17.875 181.851 -149.778 GPRESSURE: 43840 76.5562 -34.6039 -31.4007 80.0054 44.3769 205.243 3.3459 147.195 -134.254 PRESSAVG: 43840 47.1029 14.4004 -9.97162 47.9107 16.4652 51.369 -9.01811 45.3797 25.5425 GPRESSAVG: 43840 44.4496 9.91663 -15.6486 54.5494 15.8655 51.8687 -6.35883 53.481 28.4467 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 43840 CPU: 258.351, 0.00581095/step Wall: 258.351, 0.00581094/step, 0.000903924 hours remaining, 241.863281 MB of memory in use. ENERGY: 43840 1995.1958 11494.8652 13760.0746 132.8341 -241215.1207 11097.5140 84.1880 0.0000 22460.6047 -180189.8443 129.0814 -202650.4489 -180031.1375 128.9341 -38.5124 -4.4401 759332.6957 29.7035 29.5872 PRESSURE: 43880 -75.5965 -94.4269 -23.8653 -77.2935 -73.9889 18.5692 11.9787 10.0855 -214.169 GPRESSURE: 43880 -16.6663 -68.8757 -61.4489 -128.404 -62.9025 -3.05985 51.5295 137.517 -188.696 PRESSAVG: 43880 11.774 52.5142 -14.8531 73.688 18.728 24.1326 9.53071 0.45677 -23.0387 GPRESSAVG: 43880 13.8793 53.9657 -15.4952 62.8173 18.1324 18.9702 5.87724 3.58625 -23.2847 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 43880 CPU: 258.583, 0.00581415/step Wall: 258.583, 0.00581415/step, 0.000839822 hours remaining, 241.863281 MB of memory in use. ENERGY: 43880 1952.6741 11523.7368 13726.4464 135.4946 -241066.9372 11074.8732 83.7655 0.0000 22425.9472 -180143.9994 128.8822 -202569.9467 -179980.9268 128.9139 -121.2514 -89.4217 759175.7244 2.4878 2.9090 PRESSURE: 43920 -138.562 124.623 -106.263 130.65 -365.149 134.965 -71.781 129.021 1.24762 GPRESSURE: 43920 -74.0449 97.7568 -141.34 159.284 -312.523 153.017 -18.3202 115.955 -11.199 PRESSAVG: 43920 37.1941 -26.7371 -11.9302 -13.6723 11.3089 96.3612 11.624 98.7848 -12.4985 GPRESSAVG: 43920 35.4249 -20.9623 -7.86902 -9.55623 12.8521 101.911 14.9043 88.8669 -14.3257 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 43920 CPU: 258.814, 0.00576625/step Wall: 258.814, 0.00576625/step, 0.000768833 hours remaining, 241.863281 MB of memory in use. ENERGY: 43920 1953.4963 11559.6020 13729.9492 135.3824 -241081.8604 11040.1687 85.9728 0.0000 22473.3971 -180103.8919 129.1549 -202577.2890 -179940.6148 129.0137 -167.4876 -132.5891 759071.6250 12.0015 11.3171 PRESSURE: 43960 252.463 -48.177 -100.864 -63.5659 91.2032 -78.9771 -58.1267 -79.0509 525.481 GPRESSURE: 43960 255.511 -128.61 -127.736 -57.8138 108.932 -81.6332 -64.4782 -127.635 610.897 PRESSAVG: 43960 -84.1685 -24.5033 -4.22012 -24.405 14.1427 13.2306 34.5073 7.24742 38.8708 GPRESSAVG: 43960 -81.2167 -31.9563 -4.70118 -27.481 13.1265 7.57388 29.8579 17.1611 37.8697 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 43960 CPU: 259.043, 0.00573609/step Wall: 259.043, 0.00573609/step, 0.000701077 hours remaining, 241.863281 MB of memory in use. ENERGY: 43960 1960.1341 11498.2622 13740.1191 120.7342 -241074.8879 11156.9198 89.7389 0.0000 22466.1636 -180042.8160 129.1134 -202508.9797 -179888.1848 129.2362 289.7159 325.1134 759358.5901 -10.3850 -10.0735 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 44000 WRITING COORDINATES TO RESTART FILE AT STEP 44000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44000 -85.4878 19.2712 66.5262 -25.7532 -213.633 -50.6099 81.0221 -39.5178 63.3667 GPRESSURE: 44000 -33.871 -49.8327 47.6365 48.5618 -172.457 -23.0088 73.5777 -27.89 80.1963 PRESSAVG: 44000 101.291 57.2251 -51.8102 18.0579 -43.0695 -39.8346 -18.5136 -24.2134 16.321 GPRESSAVG: 44000 101.012 57.625 -49.3657 22.9841 -41.535 -34.4339 -18.8408 -26.4679 14.8018 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 44000 CPU: 259.371, 0.00818433/step Wall: 259.371, 0.00818432/step, 0.000909369 hours remaining, 241.863281 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: 44000 1981.8662 11523.4934 13755.7014 132.2046 -240934.2345 11083.9173 90.5785 0.0000 22400.4034 -179966.0696 128.7354 -202366.4730 -179809.8817 129.3547 -78.5847 -42.0440 759452.9135 24.8476 24.7596 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44000 PRESSURE: 44040 6.28106 85.2899 -93.2517 49.9546 13.5299 -9.65069 -69.0969 19.9375 -511.62 GPRESSURE: 44040 60.5726 126.515 -74.9797 11.6875 -10.9222 -29.0357 16.5256 61.0957 -455.611 PRESSAVG: 44040 49.5065 60.5739 -61.6911 21.1822 -57.4415 -49.1364 -48.2756 -40.1911 -22.5402 GPRESSAVG: 44040 49.4773 64.9765 -69.567 18.6698 -59.7239 -46.2303 -40.9719 -47.7494 -20.1611 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 44040 CPU: 259.607, 0.00589548/step Wall: 259.607, 0.00589548/step, 0.000589548 hours remaining, 241.863281 MB of memory in use. ENERGY: 44040 2008.6541 11561.3709 13801.8581 125.5831 -240832.5156 10814.8568 85.4875 0.0000 22513.0379 -179921.6673 129.3827 -202434.7051 -179765.1848 129.4525 -163.9365 -135.3202 759722.6695 -10.1584 -10.1359 PRESSURE: 44080 258.123 74.2301 -23.6004 96.7755 94.8572 24.9686 -42.7191 78.5801 93.9988 GPRESSURE: 44080 234.244 96.338 -8.34811 103.265 177.461 38.2635 -117.013 6.61465 136.126 PRESSAVG: 44080 7.47147 37.4008 -88.3372 32.236 66.6002 -4.5366 -79.9938 40.084 18.1116 GPRESSAVG: 44080 3.58905 32.0921 -84.7178 36.8588 70.7607 -8.34445 -85.7557 46.4454 17.1275 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 44080 CPU: 259.838, 0.00577924/step Wall: 259.838, 0.00577924/step, 0.000513711 hours remaining, 241.863281 MB of memory in use. ENERGY: 44080 1989.2487 11547.2829 13761.9607 135.4923 -241264.1075 11237.9853 89.5816 0.0000 22583.0169 -179919.5391 129.7849 -202502.5561 -179766.1881 129.9209 148.9929 182.6105 759521.5803 30.7277 30.4924 PRESSURE: 44120 -176.425 -81.6564 -2.08904 -75.565 -9.87132 -85.1905 -14.2592 -13.0883 -176.46 GPRESSURE: 44120 -94.1251 -109.596 10.2272 -23.817 11.991 -116.683 -25.759 -16.3964 -180.085 PRESSAVG: 44120 57.5339 16.3211 -17.3887 38.402 10.1234 -144.484 -38.6069 -83.3892 7.69583 GPRESSAVG: 44120 59.9961 9.30622 -17.2293 38.3739 8.79835 -140.402 -37.0415 -88.4015 6.83699 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 44120 CPU: 260.069, 0.00577192/step Wall: 260.069, 0.00577192/step, 0.000448927 hours remaining, 241.863281 MB of memory in use. ENERGY: 44120 1955.6001 11628.4113 13739.5024 134.6024 -241115.0174 11212.4252 93.0536 0.0000 22464.3226 -179887.0998 129.1028 -202351.4224 -179727.0714 129.6438 -120.9187 -87.4064 759735.0287 25.1177 25.2105 PRESSURE: 44160 -179.781 -66.7549 -13.5358 -78.7522 62.8 -159.581 -21.6641 -120.437 -138.062 GPRESSURE: 44160 -113.468 -42.4441 6.53269 -102.666 140.031 -59.3136 25.8783 -128.769 -183.726 PRESSAVG: 44160 -2.39292 31.8388 -2.80231 25.4986 13.8253 -31.5181 -14.4385 16.1534 -3.42998 GPRESSAVG: 44160 -4.64803 39.8253 -6.48426 18.0698 16.2769 -34.8893 -11.9368 12.0461 -4.94945 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 44160 CPU: 260.3, 0.00578961/step Wall: 260.3, 0.00578961/step, 0.000385974 hours remaining, 241.863281 MB of memory in use. ENERGY: 44160 1960.3390 11499.3870 13742.6900 138.5609 -240871.6481 11006.8787 84.5163 0.0000 22567.4359 -179871.8402 129.6954 -202439.2761 -179708.3867 129.5248 -85.0146 -52.3877 759355.8293 2.6675 2.2265 PRESSURE: 44200 83.7931 -6.90983 32.4857 -21.7987 222.544 -22.8974 16.7154 26.5069 259.226 GPRESSURE: 44200 170.358 26.0225 24.4131 55.9193 242.224 58.0909 103.996 54.0864 253.844 PRESSAVG: 44200 -22.6259 -16.3085 39.5579 -29.587 53.2999 -4.7146 28.756 47.6067 -0.470939 GPRESSAVG: 44200 -20.9931 -15.1552 45.7018 -23.9411 49.013 -1.08862 22.3787 54.0227 2.93311 TIMING: 44200 CPU: 260.533, 0.00582717/step Wall: 260.533, 0.00582718/step, 0.000323732 hours remaining, 241.863281 MB of memory in use. ENERGY: 44200 1978.4585 11596.1407 13789.0685 123.0283 -241326.1534 11307.8754 86.8807 0.0000 22586.7681 -179857.9332 129.8065 -202444.7012 -179701.6521 129.8551 188.5210 222.1421 758426.8345 10.0677 10.3177 LDB: ============= START OF LOAD BALANCING ============== 273.168 LDB: ============== END OF LOAD BALANCING =============== 273.168 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 273.17 PRESSURE: 44240 -142.328 33.1867 160.152 1.37985 -204.41 99.3383 148.577 118.792 -162.332 GPRESSURE: 44240 -179.527 28.5906 106.525 2.92665 -156.648 67.6763 98.9679 139.624 -84.4487 PRESSAVG: 44240 0.681836 8.71289 36.369 -15.9327 -13.3182 3.89328 23.3609 31.4365 23.029 GPRESSAVG: 44240 -3.28197 7.9194 35.8799 -20.2673 -11.4878 1.05156 31.7194 34.0457 25.0617 TIMING: 44240 CPU: 260.769, 0.00589312/step Wall: 260.769, 0.00589312/step, 0.000261917 hours remaining, 242.886719 MB of memory in use. ENERGY: 44240 2006.3127 11607.6426 13722.9241 122.2903 -240846.2417 10856.0844 90.9654 0.0000 22608.1571 -179831.8653 129.9294 -202440.0223 -179673.5907 129.8370 -169.6902 -140.2078 759405.8631 3.4642 3.4307 PRESSURE: 44280 -26.2718 -33.1353 37.1427 -69.276 -214.814 -36.0185 72.5536 -25.8102 -1.9635 GPRESSURE: 44280 -2.25853 -22.4143 76.1773 -11.3569 -137.125 2.16678 83.5002 -74.3444 -13.9848 PRESSAVG: 44280 36.3915 76.4478 -7.89842 41.3769 -48.4265 24.3112 6.70518 43.7836 -8.20771 GPRESSAVG: 44280 37.9151 80.8103 -7.56781 44.6817 -47.9534 24.4005 2.63644 41.4299 -9.55931 TIMING: 44280 CPU: 261.001, 0.00578603/step Wall: 261.001, 0.00578602/step, 0.000192867 hours remaining, 242.929688 MB of memory in use. ENERGY: 44280 2007.3081 11533.5983 13738.5681 130.7870 -240754.6126 10827.8848 93.4926 0.0000 22625.8176 -179797.1562 130.0309 -202422.9737 -179637.3244 129.9439 -81.0166 -51.1229 759231.9040 -6.7476 -6.5325 PRESSURE: 44320 23.2632 239.069 36.7192 207.263 -117.216 -124.981 111.045 -119.956 92.7259 GPRESSURE: 44320 69.8734 156.566 47.4003 165.597 -91.369 -98.3446 98.987 -162.683 115.818 PRESSAVG: 44320 6.64215 67.4743 33.657 34.2457 -65.6236 60.6299 87.3553 61.2862 25.6926 GPRESSAVG: 44320 7.92964 62.2727 31.9818 28.1857 -65.8682 63.5356 85.1311 53.4312 24.4326 TIMING: 44320 CPU: 261.23, 0.00573596/step Wall: 261.23, 0.00573595/step, 0.000127466 hours remaining, 242.921875 MB of memory in use. ENERGY: 44320 2004.5068 11611.3522 13744.1749 125.9680 -241146.7391 11227.8662 90.3450 0.0000 22538.1148 -179804.4111 129.5269 -202342.5258 -179645.6860 129.7873 -0.4089 31.4407 758780.4896 -11.0963 -11.1687 LDB: ============= START OF LOAD BALANCING ============== 273.749 LDB: Largest compute 2321 load 0.065721 is 18.3% of average load 0.360041 LDB: Average compute 0.009958 is 2.8% of average load 0.360041 LDB: TIME 273.751 LOAD: AVG 0.360041 MAX 0.402887 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 None MEM: 242.922 MB LDB: TIME 273.751 LOAD: AVG 0.360041 MAX 0.402887 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 242.922 MB LDB: TIME 273.751 LOAD: AVG 0.360041 MAX 0.402887 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 242.922 MB LDB: ============== END OF LOAD BALANCING =============== 273.753 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 273.756 PRESSURE: 44360 -196.173 1.31943 77.3128 -56.7543 -118.681 -42.3589 146.041 -6.95064 132.405 GPRESSURE: 44360 -215.283 12.4684 101.051 -69.3376 -53.8265 -29.5322 112.081 121.338 183.136 PRESSAVG: 44360 42.7763 60.5858 -5.94069 11.037 38.2743 24.4723 72.4133 45.2131 -17.024 GPRESSAVG: 44360 39.2232 59.7786 -4.4402 13.2663 39.4042 22.5952 72.3195 57.466 -14.9545 TIMING: 44360 CPU: 261.47, 0.00600947/step Wall: 261.47, 0.00600947/step, 6.67718e-05 hours remaining, 243.882812 MB of memory in use. ENERGY: 44360 2013.8068 11518.6169 13769.5375 136.1345 -240827.5832 10920.8378 85.0562 0.0000 22606.5008 -179777.0927 129.9199 -202383.5935 -179617.2226 129.8412 -60.8162 -28.6578 759661.7787 21.3422 21.2243 PRESSURE: 44400 128.193 36.7358 -213.173 -13.0348 -207.633 -3.64783 -162.768 12.981 -30.6328 GPRESSURE: 44400 175.651 -28.0115 -204.859 -23.6014 -232.847 -0.621057 -55.0907 -25.5461 34.704 PRESSAVG: 44400 34.2088 54.3301 -18.9621 2.21213 -55.7339 36.9661 37.5848 58.2889 -7.20213 GPRESSAVG: 44400 37.0106 55.1528 -22.1623 5.97094 -58.3375 35.9448 44.9064 53.989 -8.27484 TIMING: 44400 CPU: 261.698, 0.00569971/step Wall: 261.698, 0.00569972/step, 0 hours remaining, 244.257812 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: 44400 1986.3557 11570.1904 13770.7479 132.3594 -240753.5567 10847.5836 85.6960 0.0000 22579.5414 -179781.0823 129.7649 -202360.6237 -179620.4146 129.9714 -36.6912 -7.4974 759709.0584 -9.5757 -9.8672 TCL: Setting parameter langevintemp to 133 TCL: Setting parameter langevinpistontemp to 133 TCL: Running for 600 steps PRESSURE: 44400 125.766 38.0456 -211.345 -11.725 -206.78 -4.28096 -160.94 12.348 -29.5879 GPRESSURE: 44400 175.509 -27.7241 -204.632 -23.314 -232.745 -0.421718 -54.864 -25.3466 34.8107 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44400 1986.3557 11570.1904 13770.7479 132.3594 -240753.5563 10847.5837 85.6960 0.0000 22578.9654 -179781.6579 129.7616 -202360.6233 -179621.5078 129.7616 -36.8673 -7.4751 759709.0584 -36.8673 -7.4751 PRESSURE: 44440 142.153 -18.9561 -22.0301 -86.2594 -161.431 -76.0505 7.38595 -89.3168 -51.0745 GPRESSURE: 44440 143.515 77.6088 -9.56876 -147.054 -64.7556 -69.0433 22.3222 -174.425 -60.2631 PRESSAVG: 44440 50.6731 60.2379 -12.1813 -3.21393 -27.7215 28.0405 22.3871 36.7812 -23.381 GPRESSAVG: 44440 46.1848 66.9936 -6.02603 -11.5675 -23.704 23.9635 11.8825 35.19 -23.106 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 44440 CPU: 261.943, 0.00579176/step Wall: 261.943, 0.00579176/step, 0.00090094 hours remaining, 244.308594 MB of memory in use. ENERGY: 44440 1976.4814 11678.8081 13742.3240 139.0394 -241199.5096 11152.7741 90.0004 0.0000 22681.0129 -179739.0693 130.3481 -202420.0822 -179581.2766 130.2354 -23.4510 6.1656 759240.6278 -0.1432 -0.2084 PRESSURE: 44480 -32.9141 100.831 -40.6273 46.7919 -194.377 176.498 -12.8439 141.792 -455.331 GPRESSURE: 44480 22.3169 81.388 -41.8618 69.0652 -222.216 214.224 -151.125 89.1237 -378.681 PRESSAVG: 44480 -6.58036 50.1814 -69.7465 -10.5539 32.8806 109.208 -36.4293 69.616 13.2309 GPRESSAVG: 44480 -1.53741 42.738 -72.2623 -8.3464 27.0286 114.72 -26.5685 69.2346 13.3857 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 44480 CPU: 262.175, 0.00581827/step Wall: 262.175, 0.00581827/step, 0.000840416 hours remaining, 244.339844 MB of memory in use. ENERGY: 44480 2011.5515 11539.4842 13814.0444 132.5170 -240818.0682 10828.1697 83.4368 0.0000 22719.4160 -179689.4487 130.5688 -202408.8647 -179529.1208 130.3027 -227.5407 -192.8600 759901.7260 13.1770 12.9589 PRESSURE: 44520 43.5604 -32.9153 -77.3021 -60.022 -86.58 139.028 -43.1556 99.6952 347.147 GPRESSURE: 44520 34.0044 -31.276 -48.2967 -14.9402 1.16919 75.9706 -23.0603 109.49 349.803 PRESSAVG: 44520 12.1085 84.1067 -35.5179 45.1435 16.6913 137.097 -8.84884 111.149 -0.242901 GPRESSAVG: 44520 10.1268 87.0619 -40.1682 46.9925 16.1709 129.458 -13.3052 111.064 2.19398 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 44520 CPU: 262.41, 0.00586767/step Wall: 262.41, 0.00586767/step, 0.000782356 hours remaining, 244.378906 MB of memory in use. ENERGY: 44520 2002.7310 11677.4336 13737.4245 127.4443 -241239.2714 11245.3170 81.2315 0.0000 22697.8613 -179669.8281 130.4449 -202367.6894 -179509.4725 130.2085 101.3759 128.3256 759027.4475 9.5190 9.4972 PRESSURE: 44560 -148.487 -38.6189 -56.6601 -24.7027 38.5136 42.8881 -61.0908 1.68858 -123.857 GPRESSURE: 44560 -70.6092 -21.1756 -59.5728 10.1505 29.586 54.6152 -123.123 -4.22167 -81.8501 PRESSAVG: 44560 56.7888 35.3802 -32.1029 26.7963 -74.519 87.8221 -12.4584 38.0609 -26.9249 GPRESSAVG: 44560 58.938 32.3732 -29.3656 29.8356 -73.2607 91.5382 -14.1301 45.3687 -30.1466 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 44560 CPU: 262.644, 0.00583695/step Wall: 262.644, 0.00583695/step, 0.000713405 hours remaining, 244.382812 MB of memory in use. ENERGY: 44560 2009.3429 11581.8909 13774.1417 139.9403 -240963.1534 11053.6757 85.3417 0.0000 22667.5198 -179651.3003 130.2705 -202318.8201 -179495.6471 130.4361 -77.9435 -40.9578 759957.0989 -14.8851 -14.8231 PRESSURE: 44600 36.1633 -64.2145 171.469 -31.8787 -135.182 -20.1417 146.035 -59.2609 232.398 GPRESSURE: 44600 26.7217 -84.4921 207.76 -106.043 -44.2907 30.589 166.036 -12.2507 245.134 PRESSAVG: 44600 23.1237 18.965 85.179 46.5047 0.339867 110.383 70.1556 76.4527 5.93931 GPRESSAVG: 44600 20.8712 16.0727 84.771 44.9031 0.515056 113.929 76.8835 62.9442 7.98052 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 44600 CPU: 262.874, 0.00575396/step Wall: 262.874, 0.00575396/step, 0.000639329 hours remaining, 244.339844 MB of memory in use. ENERGY: 44600 2040.4259 11573.0698 13782.2479 127.9496 -241121.4892 11148.3225 87.3093 0.0000 22736.6377 -179625.5265 130.6678 -202362.1643 -179468.8685 130.3034 44.4598 75.8550 759275.9947 9.8010 9.7889 PRESSURE: 44640 -83.9702 -226.059 -114.487 -197.837 -196.252 20.6441 -117.883 -2.82111 325.64 GPRESSURE: 44640 23.6292 -135.871 -97.7632 -144.657 -176.304 45.2808 -24.5866 -1.52759 301.067 PRESSAVG: 44640 57.4947 -63.9018 156.517 -27.8714 -130.933 70.9801 144.594 31.7392 -20.8182 GPRESSAVG: 44640 55.7493 -60.7286 159.093 -28.1431 -129.04 66.9124 136.232 41.9292 -21.7866 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 44640 CPU: 263.104, 0.00574809/step Wall: 263.104, 0.0057481/step, 0.00057481 hours remaining, 244.339844 MB of memory in use. ENERGY: 44640 2002.7269 11545.5262 13754.9352 127.1321 -240672.6780 10758.5607 91.2407 0.0000 22724.0100 -179668.5461 130.5952 -202392.5562 -179501.0473 130.2665 15.1391 49.4643 759276.2079 -31.4188 -31.6923 PRESSURE: 44680 -1.81008 -34.9832 143.814 -6.74218 -23.6026 87.3599 129.958 89.3957 65.4091 GPRESSURE: 44680 -18.6115 -29.3336 187.686 -79.3886 70.3348 90.2472 -12.2927 53.3568 79.1797 PRESSAVG: 44680 -36.3379 -96.8602 -3.11678 -68.9476 47.3141 29.6298 -4.14238 25.8673 2.8456 GPRESSAVG: 44680 -34.3166 -92.5236 -2.70022 -73.3576 44.3382 28.8253 -0.883781 21.9798 3.28371 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 44680 CPU: 263.333, 0.00573371/step Wall: 263.333, 0.00573371/step, 0.000509663 hours remaining, 244.343750 MB of memory in use. ENERGY: 44680 2002.5709 11596.2189 13775.3427 131.7691 -240889.0961 10956.9116 89.4614 0.0000 22690.6166 -179646.2048 130.4033 -202336.8214 -179489.6589 130.4755 13.3321 43.6343 758777.7923 4.6073 4.4351 PRESSURE: 44720 -229.408 -29.6251 14.9625 -17.3233 -238.711 -168.553 -50.18 -129.928 -163.375 GPRESSURE: 44720 -169.142 -32.6953 32.0403 58.3408 -230.859 -173.481 -22.6229 -116.536 -122.404 PRESSAVG: 44720 33.7395 33.1001 10.5326 51.6647 27.5425 -61.0863 -29.4607 -46.9725 -27.9915 GPRESSAVG: 44720 32.2586 34.7134 5.58377 52.8396 32.9891 -55.6327 -28.7926 -47.7066 -31.7266 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 44720 CPU: 263.56, 0.00567103/step Wall: 263.56, 0.00567103/step, 0.00044108 hours remaining, 244.300781 MB of memory in use. ENERGY: 44720 2006.9685 11533.0629 13755.1644 130.8287 -240757.2526 10923.3394 93.0844 0.0000 22695.6656 -179619.1386 130.4323 -202314.8043 -179453.6222 130.4503 -210.4982 -174.1351 759409.3026 11.0969 11.1737 PRESSURE: 44760 291.511 -7.39334 48.0145 -43.2332 140.813 17.679 7.91187 67.5882 32.9184 GPRESSURE: 44760 267.426 -37.8531 68.0298 -135.655 221.903 -6.37165 30.872 67.4245 64.113 PRESSAVG: 44760 -58.4575 64.9277 53.5844 58.6238 111.087 1.83601 -4.7348 55.6044 -7.71548 GPRESSAVG: 44760 -57.0675 54.6347 61.2729 55.122 105.958 -0.974091 -8.91417 54.999 -3.11352 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 44760 CPU: 263.791, 0.00577761/step Wall: 263.791, 0.0057776/step, 0.000385173 hours remaining, 244.261719 MB of memory in use. ENERGY: 44760 2025.8987 11559.7013 13765.8355 130.5020 -241292.2548 11354.9100 88.5501 0.0000 22769.1459 -179597.7114 130.8546 -202366.8573 -179437.1418 130.5216 155.0810 184.4809 758774.4460 14.9714 15.2589 PRESSURE: 44800 -151.362 -47.5906 -190.306 -124.637 -88.2006 23.0521 -155.5 53.7 -149.369 GPRESSURE: 44800 -129.164 -16.5631 -260.703 -103.363 -86.8021 21.5109 -137.6 137.333 -70.3915 PRESSAVG: 44800 14.2426 26.3787 25.1705 -37.8002 15.5676 22.7279 21.4665 62.5147 16.2187 GPRESSAVG: 44800 17.1119 33.6543 19.5206 -30.5382 13.9149 19.5143 24.8816 70.8601 14.2654 TIMING: 44800 CPU: 264.023, 0.00579942/step Wall: 264.023, 0.00579943/step, 0.00032219 hours remaining, 244.261719 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: 44800 1982.5321 11613.7575 13762.6561 134.4763 -240709.2283 10803.0312 84.5083 0.0000 22720.9146 -179607.3521 130.5774 -202328.2667 -179443.7453 130.5764 -129.6438 -95.4527 759996.5533 15.3430 15.0974 PRESSURE: 44840 255.656 17.287 -117.17 -19.1992 47.9595 158.077 -10.9739 122.966 -36.4349 GPRESSURE: 44840 298.511 77.5484 -90.3322 -119.2 89.1669 117.248 -69.5345 189.209 -20.1532 PRESSAVG: 44840 -18.0446 34.6573 -105.958 -26.0234 4.23922 54.4232 -31.7658 49.521 19.3454 GPRESSAVG: 44840 -18.8815 27.7297 -106.021 -27.7674 6.99654 58.2507 -30.2181 41.9824 17.7533 TIMING: 44840 CPU: 264.254, 0.00578528/step Wall: 264.254, 0.00578527/step, 0.000257123 hours remaining, 244.382812 MB of memory in use. ENERGY: 44840 2008.1165 11562.7610 13751.2714 130.0793 -241023.2824 11153.6798 85.7193 0.0000 22763.9621 -179567.6929 130.8248 -202331.6550 -179404.1858 130.6376 89.0603 122.5083 759302.2052 1.8467 1.9561 PRESSURE: 44880 -13.6068 29.4987 -156.383 65.984 98.9252 206.57 -65.4912 118.798 -409.873 GPRESSURE: 44880 4.86582 33.8101 -189.217 52.0726 147.869 255.59 -48.0838 1.18935 -372.614 PRESSAVG: 44880 -46.3039 29.4758 -83.394 33.2026 68.7197 95.6592 19.6 35.444 -0.942966 GPRESSAVG: 44880 -47.9853 37.0751 -88.1419 33.8585 70.6843 96.8754 21.3812 33.2149 -1.47064 TIMING: 44880 CPU: 264.484, 0.00575318/step Wall: 264.484, 0.00575318/step, 0.000191773 hours remaining, 244.382812 MB of memory in use. ENERGY: 44880 2028.9358 11587.7258 13766.3215 129.6452 -240916.8075 11051.0700 92.1158 0.0000 22744.9006 -179516.0927 130.7153 -202260.9933 -179353.6711 130.9927 -108.1850 -73.2930 759003.9589 7.1576 7.0761 PRESSURE: 44920 88.7993 -19.9236 -59.0145 52.3381 -88.7618 227.709 -2.16106 141.168 202.882 GPRESSURE: 44920 127.976 -10.8797 -7.17941 9.46657 -56.688 182.826 49.3955 180.689 223.282 PRESSAVG: 44920 -20.5267 -24.1302 -32.5282 32.6634 -14.4865 99.9187 43.206 4.36017 -1.83432 GPRESSAVG: 44920 -22.167 -26.0039 -30.5602 31.1223 -12.3258 100.835 44.3962 6.43155 -1.53786 TIMING: 44920 CPU: 264.716, 0.00579825/step Wall: 264.716, 0.00579825/step, 0.00012885 hours remaining, 244.382812 MB of memory in use. ENERGY: 44920 1980.4780 11590.4861 13735.1868 124.7135 -240802.2612 10973.0963 92.1887 0.0000 22747.4180 -179558.6938 130.7297 -202306.1119 -179395.1649 130.7602 67.6397 98.1901 759572.6500 -12.2825 -12.0102 PRESSURE: 44960 133.879 124.121 -162.4 193.382 -68.7783 85.3065 -107.767 62.3676 -157.151 GPRESSURE: 44960 161.676 173.092 -176.511 180.106 -52.3023 54.6283 -51.8487 95.0308 -99.0167 PRESSAVG: 44960 -11.5374 -32.2701 -15.0145 40.2828 -18.061 110.967 38.4578 53.1315 12.4259 GPRESSAVG: 44960 -9.82823 -28.5222 -11.2321 38.1129 -20.2412 104.876 34.4749 54.5709 12.8936 TIMING: 44960 CPU: 264.949, 0.00582657/step Wall: 264.949, 0.00582657/step, 6.47397e-05 hours remaining, 244.343750 MB of memory in use. ENERGY: 44960 2014.1392 11689.2880 13745.8082 129.4512 -240973.0097 11033.3040 91.2985 0.0000 22697.0996 -179572.6211 130.4405 -202269.7206 -179412.9265 130.6749 -30.6836 3.4524 759231.6331 -5.7242 -5.7253 PRESSURE: 45000 -71.7547 27.0297 151.415 53.6131 -219.302 -65.283 225.881 10.9125 181.43 GPRESSURE: 45000 -36.6184 32.0208 134.536 32.6435 -158.578 -47.4911 145.217 -11.9476 174.039 PRESSAVG: 45000 33.2177 7.41415 -60.5182 62.1052 -0.231463 -3.34331 4.29279 33.1011 -0.424405 GPRESSAVG: 45000 32.2007 1.98434 -59.4849 60.8516 -1.48793 -2.78259 -0.0398354 33.779 0.993178 TIMING: 45000 CPU: 265.181, 0.00579192/step Wall: 265.181, 0.00579191/step, 0 hours remaining, 244.382812 MB of memory in use. ENERGY: 45000 2047.6201 11556.3134 13780.8122 133.6460 -240682.7534 10802.4193 88.2562 0.0000 22713.8441 -179559.8421 130.5368 -202273.6862 -179397.3082 130.6880 -36.5420 -7.0523 759046.4342 10.8540 10.5687 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 45000 WRITING COORDINATES TO RESTART FILE AT STEP 45000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 134 TCL: Setting parameter langevinpistontemp to 134 TCL: Running for 600 steps PRESSURE: 45000 -72.5343 25.9181 151.418 52.5014 -216.947 -66.6257 225.883 9.56984 180.224 GPRESSURE: 45000 -36.1025 32.277 134.447 32.8996 -158.894 -47.45 145.128 -11.9065 173.861 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 45000 2047.6201 11556.3134 13780.8122 133.6460 -240682.7540 10802.4192 88.2562 0.0000 22713.2707 -179560.4163 130.5335 -202273.6870 -179399.2225 130.5335 -36.4192 -7.0452 759046.4342 -36.4192 -7.0452 PRESSURE: 45040 11.6939 -141.594 75.5624 -147.416 172.223 -105.369 114.913 4.04622 53.4247 GPRESSURE: 45040 100.873 -93.5303 73.7883 -143.781 187.881 -91.4134 89.5496 36.147 48.7957 PRESSAVG: 45040 -65.0878 30.8857 54.6764 35.6549 8.73255 -68.0741 111.036 34.1004 -21.4676 GPRESSAVG: 45040 -66.3628 31.3574 53.5964 42.4273 12.0025 -67.9222 116.686 38.708 -23.14 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45040 CPU: 265.479, 0.00569068/step Wall: 265.479, 0.00569068/step, 0.000885217 hours remaining, 244.382812 MB of memory in use. ENERGY: 45040 2014.8258 11596.2052 13745.8243 144.8587 -240698.8636 10867.5301 88.5537 0.0000 22758.5897 -179482.4763 130.7939 -202241.0659 -179314.9646 130.8088 79.1137 112.5165 759745.6786 -25.9409 -25.8334 PRESSURE: 45080 -117.338 125.914 -40.1188 116.618 -46.0742 -53.9367 -29.3412 25.65 111.483 GPRESSURE: 45080 -54.7182 158.04 -12.4159 89.7421 -20.3812 -34.8914 -3.18314 44.2936 120.027 PRESSAVG: 45080 -74.6929 52.1711 62.6437 40.3347 67.986 -44.7076 79.8537 45.936 28.3279 GPRESSAVG: 45080 -72.3686 48.6586 66.4281 44.3737 65.9039 -42.2144 80.3075 37.2646 27.8645 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45080 CPU: 265.709, 0.00575711/step Wall: 265.709, 0.00575711/step, 0.000831582 hours remaining, 244.382812 MB of memory in use. ENERGY: 45080 2008.8642 11668.4066 13755.1455 122.9364 -240741.1842 10997.1912 85.3574 0.0000 22663.0454 -179440.2376 130.2448 -202103.2830 -179284.9778 131.0831 -17.3097 14.9758 759292.6737 7.2070 7.1333 PRESSURE: 45120 -65.1666 55.9143 122.108 36.559 -66.0064 96.7164 90.4536 139.112 -78.9332 GPRESSURE: 45120 12.0947 104.322 151.037 57.0391 -30.0159 92.5963 50.259 56.1204 -97.519 PRESSAVG: 45120 45.7681 19.6795 -23.4155 7.22187 13.2404 -83.2917 -31.9423 -15.1231 -7.70562 GPRESSAVG: 45120 46.759 26.8446 -30.0079 -2.18674 10.9927 -80.7639 -36.6162 -11.1542 -7.1286 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45120 CPU: 265.941, 0.0058131/step Wall: 265.941, 0.0058131/step, 0.00077508 hours remaining, 244.382812 MB of memory in use. ENERGY: 45120 2007.1770 11643.5443 13783.3263 136.3243 -240961.9917 11038.0487 90.1304 0.0000 22842.3173 -179421.1234 131.2751 -202263.4407 -179258.5656 130.7867 -70.0354 -38.4801 759062.7391 17.1010 16.8744 PRESSURE: 45160 -257.1 -3.63427 -70.7766 -10.6942 54.8458 34.8045 -59.9715 35.2298 29.6142 GPRESSURE: 45160 -221.945 40.1004 -17.0676 -93.3547 112.341 86.9873 -94.3885 55.2688 32.6936 PRESSAVG: 45160 -98.6424 57.4967 36.8276 41.9695 4.08136 50.2109 32.7551 74.7773 -3.30133 GPRESSAVG: 45160 -98.6551 58.7502 43.2107 43.0223 5.55857 48.2561 38.1367 69.7237 -4.16219 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45160 CPU: 266.175, 0.00584755/step Wall: 266.175, 0.00584755/step, 0.000714701 hours remaining, 244.382812 MB of memory in use. ENERGY: 45160 1989.2775 11634.6922 13758.6448 144.5863 -240891.3138 11066.3475 91.4316 0.0000 22813.9278 -179392.4060 131.1120 -202206.3338 -179229.1921 131.1579 -57.5467 -25.6368 759511.7289 -32.6208 -32.4196 PRESSURE: 45200 -136.899 -81.3572 -143.195 -81.7884 -298.636 108.477 -97.3668 74.4144 -66.7195 GPRESSURE: 45200 -118.35 -1.63034 -112.737 -68.3388 -265.857 96.486 -76.1482 97.5842 -11.1559 PRESSAVG: 45200 -16.0019 -2.78872 -63.9298 -6.9926 36.5485 50.8437 -37.8628 29.3395 0.471688 GPRESSAVG: 45200 -19.8495 -4.79312 -60.5904 -7.51337 38.4703 47.3827 -46.364 38.4553 2.7807 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45200 CPU: 266.407, 0.00578914/step Wall: 266.407, 0.00578914/step, 0.000643238 hours remaining, 244.382812 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: 45200 2029.5720 11631.2586 13758.2518 130.9854 -240786.3646 10926.6529 88.8430 0.0000 22876.3800 -179344.4210 131.4709 -202220.8009 -179184.1923 131.2757 -167.4183 -131.7874 759449.2764 7.0061 7.1338 PRESSURE: 45240 34.8607 46.4264 -64.9039 30.2103 177.406 277.491 -23.3501 229.747 155.412 GPRESSURE: 45240 56.1876 38.2235 -66.7918 22.1769 215.933 289.335 -10.3889 219.269 176.947 PRESSAVG: 45240 -55.7994 -36.45 20.1882 -41.0925 28.0829 112.387 60.3312 68.9924 -9.36213 GPRESSAVG: 45240 -51.3745 -34.8577 10.6338 -39.9721 23.1727 114.678 65.847 65.0908 -10.6469 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45240 CPU: 266.639, 0.00580132/step Wall: 266.639, 0.00580132/step, 0.000580132 hours remaining, 244.339844 MB of memory in use. ENERGY: 45240 2052.1413 11634.4292 13753.6167 132.7794 -240924.8621 11082.2220 86.6369 0.0000 22889.6697 -179293.3670 131.5472 -202183.0367 -179132.5449 131.2150 122.5596 149.6892 759048.3017 -12.3595 -12.9496 PRESSURE: 45280 -45.2209 -165.533 97.6266 -177.763 -129.75 41.8664 159.967 -31.8315 60.4601 GPRESSURE: 45280 -19.3784 -78.3096 60.7564 -157.795 -67.1865 98.7128 131.356 -85.8516 62.302 PRESSAVG: 45280 20.1077 -30.2812 -15.0161 -44.2529 42.2261 142.538 35.0034 84.0927 -4.14801 GPRESSAVG: 45280 15.3745 -34.3136 -11.9545 -45.9302 44.6842 145.875 35.7284 79.9996 -2.13839 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45280 CPU: 266.871, 0.00580582/step Wall: 266.871, 0.00580582/step, 0.000516073 hours remaining, 244.339844 MB of memory in use. ENERGY: 45280 2025.2699 11685.1542 13780.5445 132.1618 -240914.2320 11026.5020 82.0517 0.0000 22826.6992 -179355.8486 131.1854 -202182.5478 -179197.3243 131.3540 -38.1703 -8.0876 759128.2031 19.3953 19.3068 PRESSURE: 45320 109.969 100.752 -67.3194 92.6348 29.0672 133.636 -36.4536 96.6307 61.9091 GPRESSURE: 45320 117.541 63.5297 -63.6952 43.9689 82.2203 108.963 7.33917 75.7365 83.5545 PRESSAVG: 45320 -63.6446 5.28704 2.97815 -5.8994 -43.3047 153.699 51.7376 90.8126 18.6564 GPRESSAVG: 45320 -57.4997 8.88938 0.000152457 -6.81054 -46.0523 150.012 51.3008 91.6801 15.5919 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45320 CPU: 267.103, 0.00578574/step Wall: 267.103, 0.00578574/step, 0.000450002 hours remaining, 244.382812 MB of memory in use. ENERGY: 45320 1976.0585 11591.2640 13781.3640 128.4654 -240954.6698 11123.9563 85.9398 0.0000 22909.0113 -179358.6106 131.6584 -202267.6219 -179193.6171 131.1194 66.9816 94.4386 759023.3141 -29.4310 -29.3200 PRESSURE: 45360 176.167 -152.116 17.1404 -158.383 84.8793 0.232684 36.7667 -9.94554 -178.405 GPRESSURE: 45360 210.976 -73.257 4.74638 -132.692 154.339 26.5772 -27.4127 39.5142 -179.412 PRESSAVG: 45360 27.0264 12.5972 7.79148 5.39527 -16.7003 92.1124 30.3744 66.0855 12.9652 GPRESSAVG: 45360 22.2377 11.1215 8.22059 13.6954 -15.1145 90.6363 33.8151 68.9405 15.424 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45360 CPU: 267.333, 0.00576463/step Wall: 267.333, 0.00576463/step, 0.000384309 hours remaining, 244.382812 MB of memory in use. ENERGY: 45360 2019.0792 11747.3096 13772.2071 138.9072 -241132.2243 11297.2201 87.0359 0.0000 22754.7791 -179315.6860 130.7720 -202070.4651 -179158.9507 131.1364 27.5473 61.9676 758186.1033 7.7638 7.5157 PRESSURE: 45400 -38.3361 17.7242 29.2455 -7.68091 88.0245 67.416 36.8354 77.2189 149.985 GPRESSURE: 45400 -15.6349 12.3746 10.788 -35.9958 130.711 106.319 6.40775 27.7369 175.153 PRESSAVG: 45400 17.7513 7.31689 -7.87117 -8.45854 11.6949 93.2238 4.25254 90.3982 1.02007 GPRESSAVG: 45400 17.6621 -1.62077 -9.24652 -10.3676 13.5046 88.4172 7.25471 94.0805 -0.478554 TIMING: 45400 CPU: 267.562, 0.00571625/step Wall: 267.562, 0.00571625/step, 0.00031757 hours remaining, 244.382812 MB of memory in use. ENERGY: 45400 1985.8607 11674.9477 13768.9338 126.6840 -240829.2832 11082.4516 84.4782 0.0000 22816.2417 -179289.6856 131.1253 -202105.9273 -179128.0338 131.2812 66.5578 96.7431 758052.8736 10.1554 10.2294 PRESSURE: 45440 -67.7115 64.5516 92.2043 25.0831 -97.6564 89.7468 95.0474 126.099 71.3595 GPRESSURE: 45440 -20.4211 140.692 64.6175 -56.603 -41.2117 81.5264 192.602 73.1184 73.2043 PRESSAVG: 45440 -37.7819 73.6511 -11.6971 36.165 33.5468 79.9382 -2.27564 100.064 -4.70573 GPRESSAVG: 45440 -37.6219 83.0438 -10.3842 29.6028 31.0663 86.0481 -3.83482 99.0202 -3.30071 TIMING: 45440 CPU: 267.792, 0.00575981/step Wall: 267.792, 0.00575981/step, 0.000255992 hours remaining, 244.382812 MB of memory in use. ENERGY: 45440 2013.4382 11643.7461 13704.2956 130.8481 -240656.5517 10982.9966 88.2782 0.0000 22784.5105 -179308.4384 130.9429 -202092.9489 -179149.1057 131.5977 -31.3361 3.8572 758841.4976 -2.9803 -3.2854 PRESSURE: 45480 56.9686 132.465 106.189 77.7133 39.6956 68.0992 90.8026 94.9021 267.629 GPRESSURE: 45480 139.825 167.497 91.6834 87.1954 78.3261 42.0922 165.715 16.5702 223.087 PRESSAVG: 45480 -69.7068 8.08306 27.3865 -38.3464 101.932 42.7699 20.0778 82.6215 0.286746 GPRESSAVG: 45480 -67.0963 4.09557 28.1152 -35.4595 101.262 41.7894 5.99077 82.6888 -1.11064 TIMING: 45480 CPU: 268.022, 0.0057385/step Wall: 268.022, 0.0057385/step, 0.000191283 hours remaining, 244.382812 MB of memory in use. ENERGY: 45480 2016.0448 11729.5000 13753.4038 122.5240 -240974.3631 11034.0460 88.4948 0.0000 22970.5865 -179259.7631 132.0123 -202230.3496 -179096.0689 131.4306 121.4312 147.0796 757771.0561 10.8374 11.0182 PRESSURE: 45520 -225.828 2.96963 -162.139 -44.2759 -165.732 106.293 -132.148 62.5094 -334.561 GPRESSURE: 45520 -214.395 -48.2347 -107.391 -40.0672 -122.817 144.786 -227.444 67.4795 -292.635 PRESSAVG: 45520 0.891596 21.7362 -9.52759 -30.8346 55.2736 59.5323 1.81238 47.9032 2.02356 GPRESSAVG: 45520 -3.69485 15.6917 -5.21658 -25.4372 53.5032 65.9525 8.68232 39.445 8.21567 TIMING: 45520 CPU: 268.25, 0.00571254/step Wall: 268.25, 0.00571254/step, 0.000126945 hours remaining, 244.394531 MB of memory in use. ENERGY: 45520 2032.3837 11627.9607 13768.0721 135.9636 -240734.2775 10858.0336 91.5213 0.0000 22970.0495 -179250.2931 132.0092 -202220.3426 -179089.8337 131.6880 -242.0403 -209.9489 758731.5265 19.3962 19.3413 PRESSURE: 45560 -199.598 -47.3099 43.6232 -59.1927 -145.01 77.2874 45.1693 52.8808 33.336 GPRESSURE: 45560 -117.255 11.7857 63.6961 24.5848 -130.955 60.3316 -22.7256 64.3658 31.3143 PRESSAVG: 45560 -91.0638 -23.7062 -106.585 -50.8898 95.3719 26.7016 -92.1311 -16.8037 -5.76095 GPRESSAVG: 45560 -86.342 -27.3247 -112.744 -51.1176 95.6445 20.2159 -90.0207 -9.46251 -11.0246 TIMING: 45560 CPU: 268.482, 0.0057956/step Wall: 268.482, 0.00579561/step, 6.43957e-05 hours remaining, 244.351562 MB of memory in use. ENERGY: 45560 1974.0500 11713.8083 13764.1666 137.5125 -240847.4458 11025.4618 89.0243 0.0000 22948.2363 -179195.1859 131.8838 -202143.4221 -179035.6690 131.8070 -103.7572 -72.2987 759125.4000 -0.4843 -0.5740 PRESSURE: 45600 -36.9052 139.77 59.8615 138.967 -213.189 78.7736 81.5278 64.7589 6.69702 GPRESSURE: 45600 -43.8096 163.947 114.474 25.7201 -144.208 68.9277 46.1642 102.219 56.006 PRESSAVG: 45600 -10.2506 -26.3622 20.8714 -33.4612 -11.9706 44.3509 23.936 27.9693 9.20898 GPRESSAVG: 45600 -11.5705 -18.8599 24.4798 -33.9384 -10.3432 48.4783 21.1951 24.7639 9.46613 TIMING: 45600 CPU: 268.713, 0.00577406/step Wall: 268.713, 0.00577406/step, 0 hours remaining, 244.351562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45600 2056.3464 11661.3461 13751.3687 126.1579 -240545.7304 10850.4711 89.9169 0.0000 22838.8710 -179171.2524 131.2553 -202010.1234 -179011.4298 131.6059 -81.1322 -44.0038 759241.1376 -4.3374 -4.1492 TCL: Setting parameter langevintemp to 135 TCL: Setting parameter langevinpistontemp to 135 TCL: Running for 600 steps PRESSURE: 45600 -40.7017 139.303 58.9178 138.5 -211.158 79.7023 80.5842 65.6875 9.25283 GPRESSURE: 45600 -43.6675 164.072 114.128 25.845 -144.093 69.042 45.8189 102.333 55.8053 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45600 2056.3464 11661.3461 13751.3687 126.1579 -240545.7303 10850.4711 89.9169 0.0000 22838.2772 -179171.8460 131.2519 -202010.1232 -179013.2844 131.2519 -80.8689 -43.9850 759241.1376 -80.8689 -43.9850 PRESSURE: 45640 9.34884 -25.8399 116.656 -7.71204 -85.9513 -37.0153 161.014 -22.5752 84.4118 GPRESSURE: 45640 93.3831 -14.8197 107.314 42.7846 -40.5053 -24.4466 136.067 -70.9595 40.5281 PRESSAVG: 45640 24.5357 11.9541 -34.1973 21.6318 -22.2946 47.0588 9.02287 43.6373 -8.56792 GPRESSAVG: 45640 26.7244 17.9099 -35.5551 14.3987 -23.8172 45.7569 14.3586 47.4847 -9.47259 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45640 CPU: 268.957, 0.00579522/step Wall: 268.957, 0.00579522/step, 0.000901479 hours remaining, 244.355469 MB of memory in use. ENERGY: 45640 2019.3546 11730.2027 13765.7292 132.7445 -240868.8478 11072.7491 92.5520 0.0000 22900.1155 -179155.4001 131.6073 -202055.5157 -178997.6245 131.8482 2.6031 31.1353 758882.9469 -2.1089 -2.1885 PRESSURE: 45680 -26.6627 6.93136 -143.351 22.7466 4.56428 7.54513 -116.85 25.8491 -62.5874 GPRESSURE: 45680 -34.1668 -10.9945 -168.705 4.1034 44.9307 48.8764 -51.9935 12.5472 12.4412 PRESSAVG: 45680 -69.0761 45.9025 -74.4887 65.2166 64.6461 59.848 -38.011 82.1042 11.1908 GPRESSAVG: 45680 -72.8264 44.4318 -72.285 66.1454 67.2178 63.4323 -43.1416 71.5042 12.8201 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45680 CPU: 269.187, 0.00573001/step Wall: 269.187, 0.00573001/step, 0.000827668 hours remaining, 244.355469 MB of memory in use. ENERGY: 45680 2005.9034 11684.5664 13801.9262 140.0407 -240759.4981 10901.8622 91.2252 0.0000 22949.5771 -179184.3969 131.8915 -202133.9741 -179018.1638 131.9048 -28.2286 7.7350 759015.5244 2.2536 2.4038 PRESSURE: 45720 67.3864 53.8815 16.3313 68.8573 -57.2802 23.7777 35.4078 35.6513 62.3361 GPRESSURE: 45720 106.561 85.4919 7.4574 82.1386 -28.7969 6.54617 -29.0122 29.7633 76.8373 PRESSAVG: 45720 38.2241 73.7823 -31.6322 94.7222 -41.2331 61.9297 -6.9968 75.1222 24.572 GPRESSAVG: 45720 35.0602 66.289 -33.1098 94.5865 -37.5994 61.7991 -14.7544 77.0879 23.5439 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45720 CPU: 269.416, 0.00573586/step Wall: 269.416, 0.00573586/step, 0.000764781 hours remaining, 244.355469 MB of memory in use. ENERGY: 45720 2031.6449 11642.7340 13764.8855 125.5319 -240870.6863 11047.0272 87.0656 0.0000 23001.7733 -179170.0239 132.1915 -202171.7972 -179012.8299 131.8820 24.1474 51.5337 758537.4380 7.1877 7.0016 PRESSURE: 45760 -48.1685 103.433 -266.627 106.939 -50.7743 -45.4101 -242.951 -51.1634 -177.474 GPRESSURE: 45760 -12.6775 150.963 -237.232 32.961 -5.50627 -41.7378 -170.319 -36.3916 -148.073 PRESSAVG: 45760 -38.7315 94.6305 -86.6648 103.619 20.1237 19.6605 -72.1624 28.4647 -8.7182 GPRESSAVG: 45760 -35.2945 98.7124 -84.6227 110.677 12.9825 11.8461 -54.7832 35.5268 -6.39322 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45760 CPU: 269.648, 0.00579912/step Wall: 269.648, 0.00579912/step, 0.000708781 hours remaining, 244.355469 MB of memory in use. ENERGY: 45760 2059.6865 11644.0329 13785.0097 130.7803 -240588.8809 10798.0768 88.4568 0.0000 22964.6008 -179118.2372 131.9779 -202082.8380 -178951.5909 131.9174 -92.1389 -55.4189 758876.3221 -9.1087 -9.5684 PRESSURE: 45800 -149.498 -67.0206 -16.6251 -78.0341 9.84353 206.31 21.2848 201.867 -108.362 GPRESSURE: 45800 -114.078 -78.6856 -100.889 -88.5561 88.3213 116.097 37.4318 190.713 -132.797 PRESSAVG: 45800 -52.2009 1.706 -89.5526 -3.41565 43.7196 79.1183 -63.9846 74.9721 18.0609 GPRESSAVG: 45800 -53.3433 -0.108016 -89.6132 -13.6006 47.7697 78.5438 -70.8366 75.5401 15.163 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45800 CPU: 269.881, 0.00581109/step Wall: 269.881, 0.00581109/step, 0.000645677 hours remaining, 244.355469 MB of memory in use. ENERGY: 45800 2026.9575 11705.6878 13765.7614 136.6743 -240746.3421 10968.8788 90.4611 0.0000 22940.3714 -179111.5498 131.8386 -202051.9212 -178946.4344 132.2451 -82.6722 -52.8512 758480.7226 3.1932 3.1965 PRESSURE: 45840 126.198 123.86 -70.8224 92.7859 -81.2698 6.38479 -18.953 -54.9932 389.481 GPRESSURE: 45840 143.334 17.8806 9.93006 187.036 -14.9783 -14.9291 -128.867 -54.6044 403.108 PRESSAVG: 45840 -22.0554 30.261 -73.6864 5.5279 42.0312 85.4567 -19.999 47.9391 -4.90787 GPRESSAVG: 45840 -22.4246 31.8527 -78.8317 9.28211 40.7197 91.1519 -28.8556 44.6678 -3.34926 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45840 CPU: 270.11, 0.00574575/step Wall: 270.11, 0.00574575/step, 0.000574575 hours remaining, 244.355469 MB of memory in use. ENERGY: 45840 2036.5376 11690.0624 13739.2407 144.8378 -240721.5334 10926.2560 85.8779 0.0000 23020.4960 -179078.2250 132.2991 -202098.7210 -178915.2583 132.0163 144.8029 177.1546 757660.1562 5.0227 4.9819 PRESSURE: 45880 134.149 83.5381 -174.904 79.3788 -18.3773 -10.3055 -138.799 17.6545 -133.209 GPRESSURE: 45880 130.414 3.17726 -238.989 102.964 16.6805 24.6853 -109.285 3.41638 -69.1249 PRESSAVG: 45880 47.322 57.8771 -125.532 35.5788 2.8557 98.2912 -80.5485 74.4707 -2.90898 GPRESSAVG: 45880 47.3225 51.9774 -127.037 39.9431 2.88433 96.539 -65.0213 71.9032 -1.0327 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45880 CPU: 270.339, 0.00572199/step Wall: 270.339, 0.00572198/step, 0.000508621 hours remaining, 244.359375 MB of memory in use. ENERGY: 45880 2081.8040 11771.2654 13760.7265 125.1674 -240765.6062 10907.0157 85.0579 0.0000 23014.8069 -179019.7625 132.2664 -202034.5693 -178862.6931 132.1561 -5.8123 25.9900 757060.0169 15.7563 16.3914 PRESSURE: 45920 -194.961 -46.8229 64.6039 -14.688 7.00827 99.8825 72.1377 96.4889 -155.537 GPRESSURE: 45920 -157.833 -18.4853 97.7289 -24.2643 39.8615 78.9058 82.2261 41.3754 -127.565 PRESSAVG: 45920 -22.2604 -47.6495 -14.9267 -28.9284 -17.5657 61.7463 0.748361 81.8738 37.9174 GPRESSAVG: 45920 -22.1841 -39.7622 -8.63569 -33.2718 -17.1368 62.3368 -13.1587 81.3619 36.8467 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45920 CPU: 270.571, 0.00578547/step Wall: 270.571, 0.00578547/step, 0.000449981 hours remaining, 244.355469 MB of memory in use. ENERGY: 45920 2010.0692 11645.2644 13774.2704 137.3976 -240572.8298 10923.6089 87.6425 0.0000 23110.2711 -178884.3057 132.8150 -201994.5767 -178720.8472 132.6001 -114.4965 -81.8455 757556.4470 -0.6362 -0.8248 PRESSURE: 45960 -133.36 70.124 -23.3813 109.142 -108.671 -92.7789 -42.0429 -88.7706 9.36717 GPRESSURE: 45960 -153.884 6.78462 47.4263 75.8552 1.42297 -28.4961 -218.648 -22.8105 10.3831 PRESSAVG: 45960 -36.4605 9.73877 -42.6 48.7581 12.8448 -17.9522 -41.3863 -16.985 -42.1019 GPRESSAVG: 45960 -32.7598 4.31559 -45.6375 51.2199 11.9805 -19.7903 -34.6106 -11.7625 -43.8813 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45960 CPU: 270.8, 0.00572304/step Wall: 270.8, 0.00572304/step, 0.000381536 hours remaining, 244.355469 MB of memory in use. ENERGY: 45960 2038.5715 11660.8016 13767.6175 131.3134 -240443.7860 10750.2742 84.8942 0.0000 23148.6598 -178861.6537 133.0357 -202010.3135 -178696.9112 132.7188 -77.5546 -47.3595 757653.8258 -21.9059 -21.5535 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 46000 WRITING COORDINATES TO RESTART FILE AT STEP 46000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46000 -131.503 -136.511 51.1766 -138.516 3.02869 115.834 -22.1364 111.287 -180.921 GPRESSURE: 46000 -55.4975 -111.203 135.139 -106.465 -28.5823 132.385 -92.618 120.335 -138.003 PRESSAVG: 46000 2.30131 -46.0489 63.1376 -28.1203 -0.951619 72.2141 12.9022 70.2261 6.00791 GPRESSAVG: 46000 0.791948 -44.9019 62.7134 -23.0562 -0.291134 74.0499 11.873 70.9582 6.88253 TIMING: 46000 CPU: 271.413, 0.0153343/step Wall: 271.413, 0.0153343/step, 0.000851906 hours remaining, 244.394531 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: 46000 2037.8583 11766.8298 13779.6085 129.7276 -240772.9335 10942.7129 91.1576 0.0000 23115.9329 -178909.1059 132.8476 -202025.0388 -178743.2702 132.8252 -103.1317 -74.0276 757591.4029 2.4525 2.4611 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46000 PRESSURE: 46040 1.46439 6.13139 -126.699 1.12079 159.051 -195.873 -189.1 -176.979 -359.588 GPRESSURE: 46040 19.2101 38.0148 -134.954 -74.0958 180.808 -166.115 -118.008 -187.045 -315.233 PRESSAVG: 46040 26.3523 -18.6198 -0.7036 -22.9941 38.1664 -11.5517 -71.8401 -6.91246 -29.7408 GPRESSAVG: 46040 26.9593 -19.6724 3.10638 -24.0074 35.8175 -10.8367 -71.4468 -4.96916 -27.9898 TIMING: 46040 CPU: 271.751, 0.00845276/step Wall: 271.751, 0.00845276/step, 0.000375678 hours remaining, 244.394531 MB of memory in use. ENERGY: 46040 2076.3521 11661.0129 13776.7142 127.4529 -240742.2932 11030.6875 91.3024 0.0000 23078.3406 -178900.4305 132.6315 -201978.7711 -178731.8155 132.7080 -66.3577 -38.4050 757687.2438 11.5926 11.5956 PRESSURE: 46080 14.037 -29.1036 -57.9881 -31.1221 276.063 70.8824 -81.2812 67.9577 224.475 GPRESSURE: 46080 34.3268 10.7807 2.08198 -68.773 286.097 103.442 -101.35 8.26764 295.548 PRESSAVG: 46080 18.7675 19.4592 14.3905 15.0931 11.5419 -16.3245 -31.622 -6.5847 -7.45743 GPRESSAVG: 46080 15.3227 25.3816 12.8204 4.8125 17.6048 -20.5154 -37.7962 -7.9989 -10.3827 TIMING: 46080 CPU: 271.982, 0.00577916/step Wall: 271.982, 0.00577916/step, 0.000192639 hours remaining, 244.398438 MB of memory in use. ENERGY: 46080 2017.7639 11717.6046 13783.2086 120.8058 -240691.8322 10955.9686 85.5018 0.0000 23163.6324 -178847.3467 133.1217 -202010.9790 -178687.8238 132.8661 171.5252 205.3238 758142.0603 7.6173 7.5150 PRESSURE: 46120 92.0254 -71.3739 -35.9111 -95.9288 88.5339 25.3409 -37.1436 43.1392 49.8811 GPRESSURE: 46120 130.388 -50.3034 -92.5711 -52.5756 90.6533 4.95879 -51.6389 81.6896 107.142 PRESSAVG: 46120 -66.2053 -15.8272 6.06732 -30.7485 49.8452 -13.2497 3.84757 -9.29196 15.0029 GPRESSAVG: 46120 -64.0823 -12.3876 3.19766 -25.8544 43.3342 -12.5971 14.4005 -6.17083 17.6624 TIMING: 46120 CPU: 272.215, 0.00581353/step Wall: 272.215, 0.00581354/step, 0.00012919 hours remaining, 244.359375 MB of memory in use. ENERGY: 46120 2035.4785 11692.3839 13752.2459 127.9579 -240728.5807 11015.0953 84.1857 0.0000 23194.7381 -178826.4954 133.3005 -202021.2335 -178663.6069 133.0882 76.8135 109.3945 757440.3979 -0.4524 -1.0286 PRESSURE: 46160 -89.6731 112.59 -91.706 80.2806 22.4212 57.2488 -94.0329 128.974 -190.627 GPRESSURE: 46160 -60.7635 121.808 -23.3267 80.3866 73.2247 81.6725 -67.6422 62.4171 -178.651 PRESSAVG: 46160 63.5803 26.3352 -35.4936 1.02904 -14.6653 -25.1069 -34.9125 21.5233 -7.70987 GPRESSAVG: 46160 64.842 14.3263 -31.2455 -2.87371 -13.6442 -21.3977 -41.0671 20.821 -9.03067 TIMING: 46160 CPU: 272.447, 0.00580222/step Wall: 272.447, 0.00580222/step, 6.44691e-05 hours remaining, 244.359375 MB of memory in use. ENERGY: 46160 2018.3085 11670.1607 13725.3077 139.5587 -240464.8393 10872.9804 86.3649 0.0000 23165.8790 -178786.2794 133.1346 -201952.1584 -178618.9158 132.9358 -85.9597 -55.3965 757860.7780 13.7350 14.0557 PRESSURE: 46200 -152.986 -99.188 52.4076 -136.066 -229.128 -197.226 43.6589 -97.9467 88.4135 GPRESSURE: 46200 -120.918 -54.0855 57.3486 -90.623 -154.483 -156.037 -10.1137 -133.689 68.5297 PRESSAVG: 46200 -32.2088 -48.3536 -39.6214 -90.1563 55.1475 -37.7388 -49.229 46.8009 17.5006 GPRESSAVG: 46200 -32.7307 -41.2434 -41.2542 -84.9699 60.6302 -35.1702 -50.0856 43.6841 12.7359 TIMING: 46200 CPU: 272.679, 0.00580796/step Wall: 272.679, 0.00580797/step, 0 hours remaining, 244.359375 MB of memory in use. ENERGY: 46200 2035.2733 11757.7008 13792.3788 142.0494 -240625.1924 10903.0607 87.2906 0.0000 23180.2961 -178727.1427 133.2175 -201907.4388 -178565.5384 132.9232 -97.9002 -68.9573 758072.1447 13.4798 13.5451 TCL: Setting parameter langevintemp to 136 TCL: Setting parameter langevinpistontemp to 136 TCL: Running for 600 steps PRESSURE: 46200 -153.055 -99.2031 51.3397 -136.082 -230.458 -197.209 42.591 -97.9298 87.1177 GPRESSURE: 46200 -120.969 -54.2357 57.3409 -90.7734 -154.861 -156.311 -10.1213 -133.962 68.7408 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 46200 2035.2733 11757.7008 13792.3788 142.0494 -240625.1925 10903.0606 87.2906 0.0000 23179.7025 -178727.7365 133.2141 -201907.4390 -178565.1258 133.2141 -98.7985 -69.0296 758072.1447 -98.7985 -69.0296 PRESSURE: 46240 37.7805 13.9948 -81.4344 6.42145 -99.1077 -232.205 -68.8567 -134.523 -379.256 GPRESSURE: 46240 50.8365 -81.5773 -125.679 23.6981 -70.6369 -222.621 -63.6185 -71.4515 -324.862 PRESSAVG: 46240 -37.5879 -46.1665 -87.1925 -68.9615 -17.5459 -8.34153 -80.6853 90.1733 -2.83331 GPRESSAVG: 46240 -37.2285 -51.047 -91.6719 -71.2365 -22.0625 -12.235 -69.5328 90.1127 0.502344 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 46240 CPU: 272.923, 0.00578014/step Wall: 272.923, 0.00578014/step, 0.000899133 hours remaining, 244.398438 MB of memory in use. ENERGY: 46240 2034.9528 11768.9733 13746.7814 132.7409 -240580.9633 10905.3932 90.4073 0.0000 23202.6193 -178699.0951 133.3458 -201901.7144 -178537.2554 133.4643 -146.8610 -114.8874 758579.8991 -19.3224 -19.5962 PRESSURE: 46280 -43.1615 -64.2339 -203.694 -36.8813 -94.2595 13.1172 -187.447 90.3852 -105.589 GPRESSURE: 46280 -39.9817 -26.1732 -175.706 -23.0138 -33.5562 33.761 -118.965 86.535 -74.7179 PRESSAVG: 46280 -16.3781 3.2533 -7.0895 12.9531 53.7064 -63.1639 5.27581 29.0079 36.498 GPRESSAVG: 46280 -19.2315 9.50357 -2.50756 15.3399 54.6516 -60.8116 -1.55339 30.9502 37.7827 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 46280 CPU: 273.156, 0.005818/step Wall: 273.156, 0.005818/step, 0.000840378 hours remaining, 244.398438 MB of memory in use. ENERGY: 46280 2058.8027 11797.6814 13769.5480 145.6304 -240298.3259 10662.9872 90.5896 0.0000 23119.8534 -178653.2331 132.8701 -201773.0866 -178486.1276 133.3546 -81.0034 -49.4186 757943.0941 24.6088 24.4009 PRESSURE: 46320 -174.813 122.868 -25.8005 157.179 -36.2911 -57.0773 0.571657 -56.6647 -94.6894 GPRESSURE: 46320 -103.358 115.062 -53.6995 138.409 -50.2634 -20.0007 -60.8612 16.5235 -59.3957 PRESSAVG: 46320 -28.3434 -3.13818 38.3169 30.968 19.142 37.6372 61.283 77.583 -10.7977 GPRESSAVG: 46320 -28.2427 -3.12126 36.3708 29.8771 20.8954 34.1338 61.248 77.2421 -13.1386 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 46320 CPU: 273.39, 0.00585231/step Wall: 273.39, 0.00585231/step, 0.000780308 hours remaining, 244.359375 MB of memory in use. ENERGY: 46320 2066.7938 11782.6727 13789.7393 129.2852 -240683.9183 10947.6731 85.3016 0.0000 23239.9250 -178642.5277 133.5602 -201882.4527 -178477.2347 133.3259 -101.9311 -71.0057 757112.0705 -6.6664 -6.8286 PRESSURE: 46360 -200.425 -95.0282 38.0017 -87.1275 -56.9746 62.893 30.5442 19.5695 16.2033 GPRESSURE: 46360 -165.332 -67.2019 61.9739 -112.759 0.296605 89.5011 14.5836 -10.1896 15.339 PRESSAVG: 46360 -11.8773 -58.3716 -23.7979 -35.6628 46.3687 29.7066 -6.30536 8.2024 -6.44592 GPRESSAVG: 46360 -9.34892 -62.4846 -23.2839 -31.6122 43.7428 35.2229 -7.63801 0.812961 -5.51849 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 46360 CPU: 273.62, 0.00574744/step Wall: 273.62, 0.00574744/step, 0.000702465 hours remaining, 244.359375 MB of memory in use. ENERGY: 46360 2019.8457 11807.1282 13761.9909 138.7683 -240493.8398 10898.3714 86.3780 0.0000 23144.7879 -178636.5693 133.0134 -201781.3572 -178470.8834 133.4698 -80.3988 -49.8987 757286.9589 9.3485 9.6251 PRESSURE: 46400 40.6384 -40.2383 -33.6533 -44.8816 -31.803 125.422 -37.578 16.2263 240.697 GPRESSURE: 46400 156.42 -72.8642 -40.5494 -82.6045 -44.9209 120.032 -59.6749 -72.828 238.343 PRESSAVG: 46400 -22.0253 -22.7936 -26.7232 -20.7199 38.7571 75.3857 -37.9689 -1.56062 -21.1464 GPRESSAVG: 46400 -19.1963 -11.1214 -24.7046 -32.0906 35.2031 68.1722 -36.4392 5.11718 -19.3144 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 46400 CPU: 273.851, 0.00576256/step Wall: 273.851, 0.00576256/step, 0.000640284 hours remaining, 244.363281 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: 46400 1998.0792 11782.4470 13776.1979 125.8094 -240582.9952 10970.0847 84.9842 0.0000 23192.0493 -178653.3435 133.2850 -201845.3928 -178490.1559 133.4509 83.1776 116.6141 757259.4641 -1.4715 -1.1026 PRESSURE: 46440 -5.79004 70.5752 31.3301 68.069 66.4285 162.59 18.0656 32.5394 -82.8105 GPRESSURE: 46440 -7.48868 13.2065 73.3938 97.8844 137.9 185.59 -74.1607 142.021 -48.1254 PRESSAVG: 46440 41.1875 -22.9475 46.3343 -27.9976 6.84334 100.212 41.8132 -19.1937 -6.83775 GPRESSAVG: 46440 37.0356 -35.7487 48.2829 -19.715 11.2061 104.229 29.4942 -20.9656 -7.06398 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 46440 CPU: 274.084, 0.00582629/step Wall: 274.084, 0.00582629/step, 0.000582629 hours remaining, 244.324219 MB of memory in use. ENERGY: 46440 2042.3439 11825.4084 13772.6063 144.2642 -240588.4462 10965.5808 94.0071 0.0000 23173.7687 -178570.4668 133.1800 -201744.2356 -178407.0599 133.5824 -7.3907 27.4285 757825.9498 13.7310 13.7259 PRESSURE: 46480 25.1862 -34.9424 -109.921 -52.2977 45.1442 87.987 -115.368 -5.78017 -68.2862 GPRESSURE: 46480 85.5772 5.34044 -91.399 -80.0199 55.6816 49.9316 -50.6041 49.9664 -43.1041 PRESSAVG: 46480 10.5865 -103.991 -93.6757 -107.267 -4.31224 174.854 -107.358 53.8527 12.0263 GPRESSAVG: 46480 12.047 -107.971 -97.6415 -103.237 -5.93178 170.37 -90.8907 58.4737 12.4842 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 46480 CPU: 274.314, 0.00575558/step Wall: 274.314, 0.00575558/step, 0.000511607 hours remaining, 244.285156 MB of memory in use. ENERGY: 46480 2043.2878 11791.3183 13801.1988 125.5357 -240430.0213 10759.0981 93.5478 0.0000 23273.1040 -178542.9308 133.7508 -201816.0347 -178378.7156 133.7082 0.6814 32.7182 758307.7901 6.1002 6.1998 PRESSURE: 46520 -150.721 43.5302 74.2957 -14.0636 -131.371 173.865 38.6108 136.357 260.453 GPRESSURE: 46520 -111.814 49.3132 60.7162 -48.4536 -60.8539 241.168 44.0753 37.4556 242.151 PRESSAVG: 46520 -70.6421 -36.3452 10.8985 -80.4445 19.8395 75.2481 -4.03127 12.366 26.9042 GPRESSAVG: 46520 -71.8493 -30.096 9.432 -84.844 22.401 78.101 -10.7798 11.1224 25.5919 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 46520 CPU: 274.545, 0.00578775/step Wall: 274.545, 0.00578775/step, 0.000450158 hours remaining, 244.285156 MB of memory in use. ENERGY: 46520 2027.2860 11871.7237 13792.4014 127.9366 -240408.2052 10719.2706 90.2591 0.0000 23241.9312 -178537.3966 133.5717 -201779.3277 -178369.1624 133.6483 -7.2130 23.1610 758626.3042 -7.9662 -7.9522 PRESSURE: 46560 -208.251 -102.863 -92.8823 -130.038 -76.4243 112.08 -123.952 122.867 13.0348 GPRESSURE: 46560 -179.248 -89.0475 -90.6052 -59.9061 -57.9905 110.315 -156.326 77.9494 66.9987 PRESSAVG: 46560 15.527 18.6192 -66.3496 -21.9442 -18.6793 77.5338 -102.395 61.5796 -24.0754 GPRESSAVG: 46560 19.9824 23.8837 -59.5596 -26.8289 -23.012 78.8421 -105.045 58.7398 -23.2656 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 46560 CPU: 274.775, 0.00574997/step Wall: 274.775, 0.00574997/step, 0.000383331 hours remaining, 244.363281 MB of memory in use. ENERGY: 46560 2077.7094 11802.8091 13754.5272 125.1009 -240304.7738 10720.5044 90.6673 0.0000 23247.4950 -178485.9604 133.6037 -201733.4554 -178316.7372 133.5760 -90.5469 -56.7464 758862.2390 -9.0759 -8.7651 PRESSURE: 46600 -242.438 73.7253 -115.58 59.6905 -16.5434 -22.7415 -137.585 98.6688 -417.861 GPRESSURE: 46600 -195.11 32.0267 -125.686 73.3017 12.8962 17.0744 -155.784 120.711 -400.405 PRESSAVG: 46600 -70.1623 -2.67589 -63.2597 -29.6653 78.1324 61.3288 -95.6232 127.997 -10.3735 GPRESSAVG: 46600 -75.6054 -10.8614 -68.1614 -24.245 78.1448 56.369 -92.9501 130.692 -6.67558 TIMING: 46600 CPU: 275.005, 0.00574886/step Wall: 275.005, 0.00574886/step, 0.000319381 hours remaining, 244.359375 MB of memory in use. ENERGY: 46600 2046.9903 11719.7968 13811.4142 138.6622 -240275.8648 10660.7510 88.0671 0.0000 23355.7640 -178454.4191 134.2259 -201810.1830 -178289.3184 134.1117 -225.6141 -194.2062 758878.1804 -0.8011 -1.3787 PRESSURE: 46640 151.041 -141.276 -53.9582 -141.929 171.242 -12.1583 -50.287 83.9393 172.802 GPRESSURE: 46640 199.111 -48.124 -55.0387 -250.904 210.422 -10.1863 34.2367 -3.36515 177.368 PRESSAVG: 46640 18.4421 -48.9072 -5.72064 -53.7593 12.8406 -63.7841 -4.78041 54.9397 -13.1792 GPRESSAVG: 46640 23.9323 -40.1186 -0.390552 -58.2592 15.1469 -57.9358 -1.29903 58.9918 -18.7779 TIMING: 46640 CPU: 275.237, 0.00579061/step Wall: 275.237, 0.00579061/step, 0.000257361 hours remaining, 244.359375 MB of memory in use. ENERGY: 46640 2014.8685 11750.9902 13773.8268 131.2274 -240439.4484 10973.6926 94.4202 0.0000 23271.5862 -178428.8367 133.7421 -201700.4228 -178265.2961 134.1240 165.0281 195.6338 758683.0126 6.0345 6.7671 PRESSURE: 46680 -28.9025 1.84024 21.3894 -3.81355 -55.3058 -263.518 9.52707 -207.138 -191.383 GPRESSURE: 46680 29.8319 22.0415 -4.71068 12.1366 -57.2997 -173.442 -47.0044 -189.947 -145.3 PRESSAVG: 46680 -8.04693 -18.773 -48.6867 -20.5238 -9.35107 -49.3519 -58.1763 22.0958 16.8636 GPRESSAVG: 46680 -12.0504 -19.6718 -52.0776 -20.1275 -10.3176 -54.8328 -62.7669 19.4632 21.2453 TIMING: 46680 CPU: 275.467, 0.00574748/step Wall: 275.467, 0.00574748/step, 0.000191583 hours remaining, 244.320312 MB of memory in use. ENERGY: 46680 2063.8365 11924.5448 13761.4972 139.4087 -240408.5200 10904.6573 92.8134 0.0000 23144.9723 -178376.7898 133.0145 -201521.7621 -178222.1954 134.1640 -91.8637 -57.5894 759054.7459 -0.1781 -0.3742 PRESSURE: 46720 203.481 -24.8374 -57.4094 -49.7845 90.5103 36.7446 -38.7618 44.4493 -123.289 GPRESSURE: 46720 172.434 -102.915 -18.0656 -26.4426 131.433 37.7355 19.02 -13.536 -45.949 PRESSAVG: 46720 19.9395 -3.25774 31.4204 -15.5815 -28.7006 -65.6278 30.3092 -33.8526 -11.0832 GPRESSAVG: 46720 18.8361 -10.6844 32.6928 -13.1523 -25.0623 -62.2178 34.2975 -41.5671 -12.7656 TIMING: 46720 CPU: 275.695, 0.00571632/step Wall: 275.695, 0.00571632/step, 0.000127029 hours remaining, 244.320312 MB of memory in use. ENERGY: 46720 2035.2810 11835.1139 13765.0342 131.9623 -240543.0699 11032.6033 84.0807 0.0000 23238.5929 -178420.4015 133.5525 -201658.9944 -178252.8785 134.1353 56.9008 85.9725 758877.8587 -6.6148 -6.3306 PRESSURE: 46760 -143.21 -109.916 41.506 -134.903 169.045 55.7362 69.3146 21.9492 -62.9791 GPRESSURE: 46760 -25.0723 -43.4413 11.2999 -92.9073 168.496 24.4721 78.5886 69.4149 -73.2332 PRESSAVG: 46760 -27.1348 -33.4004 -22.2202 -62.7511 57.4183 55.189 2.6234 42.268 -21.7928 GPRESSAVG: 46760 -20.882 -26.0961 -22.608 -68.6647 52.2418 56.2737 -1.34103 48.8073 -22.1527 TIMING: 46760 CPU: 275.927, 0.00579251/step Wall: 275.927, 0.00579252/step, 6.43613e-05 hours remaining, 244.320312 MB of memory in use. ENERGY: 46760 2050.2618 11767.1774 13755.5556 124.3145 -240281.4227 10905.8394 85.6157 0.0000 23219.9402 -178372.7181 133.4453 -201592.6583 -178208.2436 134.0661 -12.3816 23.3969 759340.2540 2.8303 3.0690 PRESSURE: 46800 -76.405 -66.9181 -25.9813 -79.6142 -136.344 70.0712 33.8247 27.0715 -154.158 GPRESSURE: 46800 -73.5302 -79.4898 3.39319 -130.664 -95.0989 107.266 17.5789 39.2011 -117.389 PRESSAVG: 46800 -45.606 -102.149 -43.058 -124.137 46.5452 11.9284 2.87404 -27.6245 3.15555 GPRESSAVG: 46800 -51.1584 -101.424 -46.4843 -120.692 50.4736 11.932 5.7686 -26.856 3.86035 TIMING: 46800 CPU: 276.159, 0.00579274/step Wall: 276.159, 0.00579274/step, 0 hours remaining, 244.281250 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: 46800 2043.7215 11855.9637 13754.7963 127.7307 -240305.8838 10671.9402 92.1740 0.0000 23398.0704 -178361.4869 134.4690 -201759.5574 -178192.7305 134.0692 -122.3024 -95.3394 759237.4328 1.3649 1.0585 TCL: Setting parameter langevintemp to 137 TCL: Setting parameter langevinpistontemp to 137 TCL: Running for 600 steps PRESSURE: 46800 -78.9861 -69.0078 -26.5127 -81.7041 -138.666 68.7377 33.2934 25.7379 -152.497 GPRESSURE: 46800 -73.75 -79.5791 3.44798 -130.754 -94.8616 107.337 17.6337 39.2723 -117.211 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 46800 2043.7215 11855.9637 13754.7963 127.7307 -240305.8831 10671.9403 92.1740 0.0000 23397.4706 -178362.0860 134.4656 -201759.5565 -178195.1326 134.4656 -123.3831 -95.2740 759237.4328 -123.3831 -95.2740 PRESSURE: 46840 134.029 -70.7572 -83.1256 -57.4461 -185.361 91.3861 -43.4889 3.5988 8.82786 GPRESSURE: 46840 125.365 -121.249 -85.8904 -11.3937 -129.276 84.0737 -50.4102 -26.5512 52.5621 PRESSAVG: 46840 17.5043 -29.3799 15.5807 -31.4487 -47.0354 41.7985 72.4505 -23.2431 -2.5439 GPRESSAVG: 46840 19.3656 -29.0817 21.3604 -29.867 -45.3785 40.071 72.093 -28.6732 -4.81643 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 46840 CPU: 276.402, 0.00575735/step Wall: 276.402, 0.00575734/step, 0.000895587 hours remaining, 244.281250 MB of memory in use. ENERGY: 46840 2068.5502 11836.9002 13733.2163 122.1250 -240496.2842 10955.3966 98.3466 0.0000 23323.2544 -178358.4950 134.0391 -201681.7494 -178195.6634 134.2101 -14.1679 16.2171 758630.5976 -10.6917 -10.2765 PRESSURE: 46880 103.579 -31.1209 -74.7314 -4.33356 -123.278 117.616 -45.9344 65.9418 -89.6509 GPRESSURE: 46880 131.261 -39.5258 -56.6076 -53.7846 -60.3147 101.635 -15.2518 76.2228 -88.2975 PRESSAVG: 46880 43.4622 -72.531 -51.5641 -49.9117 4.29339 46.5309 -25.013 -24.3403 -6.71728 GPRESSAVG: 46880 43.8563 -76.907 -54.9864 -48.0749 4.85079 54.2311 -26.1452 -18.1028 -7.39394 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 46880 CPU: 276.634, 0.00579587/step Wall: 276.634, 0.00579587/step, 0.000837182 hours remaining, 244.320312 MB of memory in use. ENERGY: 46880 2050.4337 11850.0746 13740.9816 131.0639 -240678.2227 11087.5494 92.3907 0.0000 23332.1383 -178393.5904 134.0901 -201725.7288 -178227.1842 134.2395 -36.4497 -5.7837 758343.5853 13.6794 13.7710 PRESSURE: 46920 -406.775 -93.2085 80.9213 -73.8927 9.18075 21.7684 69.2279 -42.0312 -283.104 GPRESSURE: 46920 -332.981 -6.11325 62.3958 -138.473 17.8488 -4.44864 132.847 50.5823 -273.641 PRESSAVG: 46920 -51.0745 -52.147 22.9637 -32.0432 63.11 88.5223 37.3183 35.292 -48.6748 GPRESSAVG: 46920 -48.6326 -53.0569 26.1944 -30.9508 57.4123 76.1127 33.143 37.5686 -45.6193 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 46920 CPU: 276.865, 0.00577395/step Wall: 276.865, 0.00577395/step, 0.000769861 hours remaining, 244.363281 MB of memory in use. ENERGY: 46920 2034.9591 11787.9065 13790.7390 139.0292 -240173.3518 10580.0578 84.4037 0.0000 23434.2256 -178322.0310 134.6768 -201756.2566 -178150.5009 134.2160 -226.8997 -196.2576 758801.5951 -12.2131 -12.2798 PRESSURE: 46960 110.68 109.408 142.216 105.678 40.1734 43.3664 75.38 -5.09078 -39.644 GPRESSURE: 46960 81.7138 38.8489 111.389 89.7536 145.399 79.1351 7.46121 -79.9059 -10.0092 PRESSAVG: 46960 -36.6516 -20.033 23.2237 -9.95639 25.8019 55.1205 -24.058 -15.284 -37.8009 GPRESSAVG: 46960 -37.8954 -22.7313 20.7635 -17.1351 26.5001 62.2797 -17.7748 -26.204 -37.9296 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 46960 CPU: 277.096, 0.00578491/step Wall: 277.096, 0.00578491/step, 0.000707044 hours remaining, 244.402344 MB of memory in use. ENERGY: 46960 2032.9633 11705.9033 13775.8656 134.2714 -240375.4876 10883.5489 83.4971 0.0000 23453.6951 -178305.7430 134.7887 -201759.4381 -178141.2252 134.3737 37.0697 72.3679 757929.4397 -16.2169 -16.4417 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 47000 WRITING COORDINATES TO RESTART FILE AT STEP 47000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47000 50.9498 -55.0511 32.7412 -61.262 132.488 137.238 -40.3472 136.51 117.722 GPRESSURE: 47000 91.8909 -2.15428 20.6253 -123.958 154.246 143.034 -78.945 165.485 139.697 PRESSAVG: 47000 45.8762 -43.4055 58.729 -51.9379 26.8202 117.439 -12.784 94.0845 12.3131 GPRESSAVG: 47000 44.8267 -39.812 55.2143 -46.5075 33.6217 109.562 -18.0002 101.064 7.74615 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 47000 CPU: 277.559, 0.0115661/step Wall: 277.559, 0.0115661/step, 0.00128512 hours remaining, 244.406250 MB of memory in use. ENERGY: 47000 2065.2853 11842.9191 13755.9371 126.4225 -240719.4826 11049.9833 78.2485 0.0000 23455.4943 -178345.1925 134.7990 -201800.6868 -178175.7158 134.5005 100.3867 128.6113 756734.1972 28.3365 28.7315 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47000 PRESSURE: 47040 -101.171 -130.883 63.9735 -141.043 38.6392 185.513 37.232 175.528 -214.258 GPRESSURE: 47040 10.6958 -113.295 62.1229 -47.0469 8.60814 140.281 34.1952 250.518 -200.827 PRESSAVG: 47040 -29.8362 71.4575 47.582 56.3468 36.9212 36.6476 -0.706575 34.2596 -37.1472 GPRESSAVG: 47040 -32.6171 69.5959 50.7887 56.9665 35.0758 45.2945 0.540583 24.2086 -33.8371 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 47040 CPU: 277.933, 0.00935/step Wall: 277.933, 0.00935/step, 0.000935 hours remaining, 244.402344 MB of memory in use. ENERGY: 47040 2064.2489 11801.4144 13808.2066 129.2513 -240189.7716 10694.8964 82.0218 0.0000 23310.9958 -178298.7365 133.9686 -201609.7323 -178134.5356 134.4550 -92.2630 -60.5078 757920.4726 -10.0207 -10.4595 PRESSURE: 47080 -3.19982 121.563 0.320479 117.404 152.804 -40.0574 17.5692 -56.1996 27.5242 GPRESSURE: 47080 31.0166 82.0336 44.5179 70.652 189.691 -62.9656 91.3153 -34.4282 41.4573 PRESSAVG: 47080 -67.0843 6.97959 -33.6898 8.01732 62.0013 16.5709 -41.7801 6.18634 -28.4523 GPRESSAVG: 47080 -64.74 8.22881 -34.6573 6.85036 61.2174 12.139 -39.4283 13.4696 -28.4062 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 47080 CPU: 278.168, 0.00586896/step Wall: 278.168, 0.00586896/step, 0.000521685 hours remaining, 244.402344 MB of memory in use. ENERGY: 47080 2028.8250 11776.1462 13791.3024 133.8357 -240402.8164 10808.8093 94.1415 0.0000 23490.6568 -178279.0995 135.0011 -201769.7562 -178112.1979 134.4149 59.0428 87.3882 757690.2218 -11.1784 -10.6429 PRESSURE: 47120 -35.9525 -118.335 107.034 -122.895 -50.8525 74.1669 130.175 30.196 87.7305 GPRESSURE: 47120 -11.0702 -5.47806 69.5561 -159.786 33.7173 90.0332 96.1263 23.4029 81.9084 PRESSAVG: 47120 7.06898 16.2252 18.0585 10.2637 53.029 -26.1628 34.417 -70.8594 29.8487 GPRESSAVG: 47120 4.96372 13.5454 17.7217 9.60677 57.4901 -26.7387 34.3726 -65.6219 27.5542 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 47120 CPU: 278.397, 0.005734/step Wall: 278.397, 0.005734/step, 0.000445978 hours remaining, 244.363281 MB of memory in use. ENERGY: 47120 2074.6120 11815.1149 13822.3627 132.9428 -240116.1876 10582.1098 96.3962 0.0000 23352.0920 -178240.5573 134.2048 -201592.6492 -178077.9619 134.7235 0.3085 34.8518 757520.0617 29.9822 30.0027 PRESSURE: 47160 4.15237 1.35102 143.633 -1.30897 50.2987 -45.2859 152.76 -33.661 104.94 GPRESSURE: 47160 61.2041 32.9734 176.352 -48.9317 60.9847 -8.13309 121.75 -57.81 130.349 PRESSAVG: 47160 -30.777 -56.5093 33.1437 -65.3989 58.2106 -44.5049 54.2136 -53.365 -11.6229 GPRESSAVG: 47160 -26.9969 -51.2368 37.8801 -64.3679 51.439 -42.2929 49.3882 -61.9655 -8.58375 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 47160 CPU: 278.63, 0.00583373/step Wall: 278.63, 0.00583373/step, 0.000388916 hours remaining, 244.324219 MB of memory in use. ENERGY: 47160 2052.1503 11843.2793 13818.9944 130.0141 -240369.1611 10731.5119 91.1749 0.0000 23499.0120 -178203.0242 135.0491 -201702.0362 -178035.8555 134.5569 53.1304 84.1791 757241.9779 5.2703 5.2861 PRESSURE: 47200 -303.507 -61.0466 -11.0172 -87.6456 -49.0789 -103.335 -20.7212 -61.8114 -308.071 GPRESSURE: 47200 -262.351 -57.4433 -9.16734 -49.5287 3.38748 -154.242 -38.5882 -47.4735 -310.836 PRESSAVG: 47200 -102.933 5.5282 -9.08367 -5.46892 90.8373 -30.8979 -10.7855 1.08879 9.71681 GPRESSAVG: 47200 -106.91 1.26605 -14.8054 -10.1145 95.5744 -33.1433 -1.38884 5.0233 9.23165 TIMING: 47200 CPU: 278.861, 0.00577463/step Wall: 278.861, 0.00577463/step, 0.000320813 hours remaining, 244.363281 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: 47200 2035.2238 11866.5685 13759.2136 131.7345 -240080.7634 10546.1559 88.2824 0.0000 23407.1168 -178246.4680 134.5210 -201653.5848 -178081.8540 134.7013 -220.2188 -189.9329 757939.9600 -0.7930 -0.7013 PRESSURE: 47240 23.1118 -7.22478 -163.555 -25.6389 -234.083 19.522 -142.375 92.5546 104.775 GPRESSURE: 47240 26.6109 30.3778 -198.141 -11.9374 -206.693 24.9189 -58.2233 92.1039 170.858 PRESSAVG: 47240 -5.46251 14.4062 -20.5163 -9.35165 -34.1415 -77.5418 -7.96658 -19.893 -10.8746 GPRESSAVG: 47240 -5.25115 20.1738 -13.9271 -3.17267 -34.9643 -78.3431 -20.5552 -15.9817 -11.4078 TIMING: 47240 CPU: 279.093, 0.0057959/step Wall: 279.093, 0.0057959/step, 0.000257595 hours remaining, 244.363281 MB of memory in use. ENERGY: 47240 2072.2933 11773.4713 13775.5698 134.5379 -240357.6588 10799.3658 87.1106 0.0000 23435.6747 -178279.6354 134.6851 -201715.3101 -178115.0710 134.3577 -35.3988 -3.0747 757578.5484 -16.8262 -17.2077 PRESSURE: 47280 -51.7484 52.7776 -45.3818 33.0771 -177.578 -161.981 -15.9194 -105.388 187.677 GPRESSURE: 47280 -8.42609 97.4241 -37.1354 18.0474 -109.491 -228.362 -48.7489 -102.506 163.914 PRESSAVG: 47280 39.4628 -24.3793 -29.1084 -47.6611 15.2766 25.3184 -4.61006 93.9486 7.48931 GPRESSAVG: 47280 40.1585 -27.9053 -28.6003 -48.7946 14.3353 25.6977 2.07921 87.666 7.93611 TIMING: 47280 CPU: 279.323, 0.00575341/step Wall: 279.323, 0.00575341/step, 0.00019178 hours remaining, 244.363281 MB of memory in use. ENERGY: 47280 2057.5655 11803.5994 13797.3648 132.0477 -240427.5797 10920.3018 96.0934 0.0000 23380.3529 -178240.2543 134.3672 -201620.6071 -178077.8403 134.7324 -13.8831 15.3324 757604.0458 20.7429 20.8100 PRESSURE: 47320 -198.22 -15.1285 13.6363 -8.96234 -75.708 167.463 45.1764 136.175 21.6374 GPRESSURE: 47320 -94.2883 -7.40329 27.4021 -69.245 -150.605 127.057 43.1396 104.916 84.962 PRESSAVG: 47320 32.1715 47.4308 -24.2839 43.4878 -64.87 -58.8939 5.70548 -47.7225 3.99668 GPRESSAVG: 47320 31.2534 50.2986 -28.9076 36.9479 -66.9087 -58.7153 -0.27073 -45.5108 6.07504 TIMING: 47320 CPU: 279.554, 0.00577431/step Wall: 279.554, 0.00577432/step, 0.000128318 hours remaining, 244.402344 MB of memory in use. ENERGY: 47320 2040.2189 11799.5186 13768.4350 131.0134 -240387.8192 10758.5620 92.7152 0.0000 23589.2400 -178208.1161 135.5677 -201797.3560 -178046.6231 134.7777 -84.0970 -53.3105 757698.7591 -9.5673 -9.8601 PRESSURE: 47360 -140.029 -85.3431 -92.799 -67.9211 -187.839 -5.16327 -74.6833 -54.9689 10.2029 GPRESSURE: 47360 -94.2588 -63.0849 -85.7373 -7.18192 -108.919 -45.2203 -18.5938 36.6774 -15.9549 PRESSAVG: 47360 -25.938 -4.21569 -59.3679 10.7 8.92593 66.6162 -34.4489 20.0323 21.5036 GPRESSAVG: 47360 -23.0633 -8.34249 -60.0339 19.0952 12.0639 63.9092 -23.6127 21.7323 15.2142 TIMING: 47360 CPU: 279.786, 0.0057957/step Wall: 279.786, 0.00579569/step, 6.43966e-05 hours remaining, 244.402344 MB of memory in use. ENERGY: 47360 2074.4814 11756.2332 13775.5325 143.7355 -240222.3960 10749.5706 94.3052 0.0000 23388.6466 -178239.8910 134.4149 -201628.5377 -178071.5393 134.6544 -105.8885 -73.0443 757747.9594 1.4972 1.4049 PRESSURE: 47400 -76.5201 -16.3305 -95.662 -10.4368 106.457 43.6939 -50.344 4.80792 -102.254 GPRESSURE: 47400 -39.0143 32.2005 -50.1845 -40.6043 138.564 64.8179 -94.792 7.83392 -77.8333 PRESSAVG: 47400 19.9301 -32.2889 -10.8933 -17.8241 43.969 40.2833 19.7028 -5.63845 5.56718 GPRESSAVG: 47400 16.4509 -34.5238 -9.33379 -19.5225 42.8581 43.2313 9.47795 -4.95252 10.8332 TIMING: 47400 CPU: 280.014, 0.00569614/step Wall: 280.014, 0.00569614/step, 0 hours remaining, 244.402344 MB of memory in use. ENERGY: 47400 2061.6126 11831.2393 13784.2506 127.0399 -240299.3128 10805.0981 92.5218 0.0000 23374.1837 -178223.3668 134.3318 -201597.5504 -178056.0329 134.6989 -24.1060 7.2387 757573.8932 23.1554 23.3807 TCL: Setting parameter langevintemp to 138 TCL: Setting parameter langevinpistontemp to 138 TCL: Running for 600 steps PRESSURE: 47400 -76.2291 -18.3459 -94.004 -12.4525 105.345 42.6381 -48.6858 3.75187 -98.3843 GPRESSURE: 47400 -39.1655 32.0086 -50.072 -40.7965 138.817 64.6032 -94.6793 7.61907 -77.3423 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 47400 2061.6126 11831.2393 13784.2506 127.0399 -240299.3126 10805.0982 92.5218 0.0000 23373.5943 -178223.9558 134.3284 -201597.5501 -178060.5478 134.3284 -23.0894 7.4366 757573.8932 -23.0894 7.4366 PRESSURE: 47440 -146.63 43.614 -148.463 24.4494 -138.668 91.4692 -90.9241 42.0922 -309.389 GPRESSURE: 47440 -154.573 2.78679 -116.073 18.7131 -72.8549 130.016 -161.495 46.3541 -264.749 PRESSAVG: 47440 -21.7239 -4.01065 -66.8802 -12.6609 20.6516 19.4233 -16.4516 -20.2233 7.94858 GPRESSAVG: 47440 -20.8789 4.80478 -65.5148 -14.0098 24.5428 22.1435 -12.0737 -28.4405 3.63093 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 47440 CPU: 280.258, 0.00578625/step Wall: 280.258, 0.00578625/step, 0.000900083 hours remaining, 244.402344 MB of memory in use. ENERGY: 47440 2062.6422 11803.7519 13766.0977 131.2085 -240270.5974 10767.7681 84.0200 0.0000 23508.5038 -178146.6054 135.1037 -201655.1091 -177979.8818 134.9141 -198.2288 -164.0587 757744.4109 2.2921 2.4316 PRESSURE: 47480 -104.843 6.95879 37.077 -34.8854 70.1443 48.1797 79.9902 13.2074 -50.9635 GPRESSURE: 47480 -9.48547 -53.174 9.65011 12.6442 31.7801 6.50232 122.539 -53.7971 -17.9081 PRESSAVG: 47480 -58.1868 69.6772 -26.9312 39.9452 115.381 74.3768 24.8197 35.6937 -8.8843 GPRESSAVG: 47480 -56.5326 59.2838 -29.5817 46.3102 109.416 77.9716 22.4799 32.5353 -5.65665 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 47480 CPU: 280.489, 0.00578632/step Wall: 280.489, 0.00578632/step, 0.000835802 hours remaining, 244.402344 MB of memory in use. ENERGY: 47480 2052.7614 11753.5886 13777.4943 137.1317 -240236.8386 10789.2819 86.4034 0.0000 23509.4450 -178130.7322 135.1091 -201640.1772 -177962.5622 134.9748 -28.5542 1.4622 757064.1302 16.1031 15.7423 PRESSURE: 47520 193.005 47.5951 -170.52 -13.3556 -140.492 109.745 -149.511 93.8155 20.2058 GPRESSURE: 47520 162.534 70.3903 -202.965 -65.4073 -65.1423 118.748 10.0953 162.903 78.681 PRESSAVG: 47520 26.6019 40.3871 -40.3333 -12.1967 -38.0928 -15.4988 -6.244 -47.4525 -14.6545 GPRESSAVG: 47520 23.3743 52.8442 -39.8719 -21.4297 -32.7309 -24.827 -3.92117 -33.7661 -15.8561 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 47520 CPU: 280.718, 0.00572604/step Wall: 280.718, 0.00572604/step, 0.000763472 hours remaining, 244.402344 MB of memory in use. ENERGY: 47520 2062.8753 11834.8996 13798.9052 139.4141 -240314.6534 10788.8586 84.4131 0.0000 23436.1137 -178169.1739 134.6877 -201605.2876 -178000.9460 134.9307 24.2393 58.6908 756992.2597 -8.7151 -8.4042 PRESSURE: 47560 -62.7215 3.9312 -64.0164 -62.9399 -33.8227 0.935062 -48.3979 33.6442 158.446 GPRESSURE: 47560 6.46571 -9.89637 -7.86977 -49.6625 -16.0771 -10.9169 -131.813 31.6519 158.375 PRESSAVG: 47560 17.2569 44.4785 -101.569 -22.114 -9.66651 7.03486 -85.9879 19.3269 25.4999 GPRESSAVG: 47560 16.8782 35.3723 -99.0651 -16.5112 -8.65221 15.9618 -83.9156 12.983 24.4343 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 47560 CPU: 280.951, 0.00582897/step Wall: 280.951, 0.00582897/step, 0.00071243 hours remaining, 244.402344 MB of memory in use. ENERGY: 47560 2047.6946 11838.4879 13759.1034 130.9964 -240142.9765 10600.4869 82.1651 0.0000 23547.8601 -178136.1821 135.3299 -201684.0423 -177970.0299 134.9749 20.6340 49.5879 757530.3542 11.0301 10.8867 PRESSURE: 47600 73.8733 -68.0996 -149.403 -123.683 43.8355 -121.085 -112.198 -92.1785 -48.7865 GPRESSURE: 47600 106.264 -90.395 -187.862 -155.215 107.979 -120.861 -53.1181 -129.785 -49.357 PRESSAVG: 47600 -32.4085 -62.8674 75.3353 -121.232 1.25593 -27.1904 104.104 6.29953 1.48527 GPRESSAVG: 47600 -30.1005 -59.8206 72.268 -121.462 2.74876 -33.2872 102.57 3.24434 -1.92369 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 47600 CPU: 281.186, 0.00586504/step Wall: 281.186, 0.00586504/step, 0.000651671 hours remaining, 244.363281 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: 47600 2043.5731 11863.8049 13767.3152 133.4522 -240228.9332 10817.5849 81.9414 0.0000 23400.7917 -178120.4698 134.4847 -201521.2615 -177957.0481 135.0256 22.9741 54.9621 756531.6180 -9.8891 -9.7585 PRESSURE: 47640 -387.719 -38.5577 157.55 -87.7209 -163.134 154.479 211.599 139.207 -230.11 GPRESSURE: 47640 -319.674 -23.1672 195.132 -163.621 -111.292 136.931 162.059 95.0666 -256.353 PRESSAVG: 47640 -58.6495 -11.397 -87.2568 -66.9724 125.985 47.7791 -39.8154 56.7513 -20.6335 GPRESSAVG: 47640 -53.1686 -17.739 -87.1984 -63.6163 117.15 44.212 -39.4545 61.1575 -17.7641 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 47640 CPU: 281.416, 0.00574428/step Wall: 281.416, 0.00574428/step, 0.000574428 hours remaining, 244.363281 MB of memory in use. ENERGY: 47640 2042.1201 11790.4564 13778.8902 130.4091 -240085.5798 10568.0656 81.5995 0.0000 23572.4074 -178121.6315 135.4709 -201694.0389 -177953.4077 135.1632 -260.3209 -229.1064 757271.6146 15.5672 15.4056 PRESSURE: 47680 -208.689 32.2779 -138.989 7.01427 -35.135 -65.0379 -99.5766 -84.0167 -244.872 GPRESSURE: 47680 -195.162 71.8567 -106.382 4.07196 -7.93638 -25.1527 -84.6713 -10.6706 -198.622 PRESSAVG: 47680 -33.1198 9.99325 -64.9152 -24.8357 15.9915 102.913 -6.54492 82.6579 38.8023 GPRESSAVG: 47680 -42.1748 17.5194 -62.4965 -31.8413 21.8151 104.306 -9.50886 88.7338 40.7462 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 47680 CPU: 281.644, 0.00570541/step Wall: 281.644, 0.00570542/step, 0.000507148 hours remaining, 244.363281 MB of memory in use. ENERGY: 47680 2066.5143 11830.5634 13757.4215 142.7991 -240039.7562 10593.7478 85.2315 0.0000 23480.6289 -178082.8497 134.9435 -201563.4786 -177916.8554 135.2295 -162.8987 -133.9068 757769.4060 7.2246 6.7955 PRESSURE: 47720 75.3407 -75.2896 -11.3938 -97.635 3.74973 71.2522 31.6486 73.5685 -7.35325 GPRESSURE: 47720 131.057 -101.803 -3.86588 -95.1176 10.0713 75.1419 58.4593 15.5845 31.8337 PRESSAVG: 47720 -38.9802 6.18969 -20.6979 -17.8796 16.7174 9.88057 17.3136 10.3886 -34.123 GPRESSAVG: 47720 -33.0356 4.27138 -23.7227 -16.4117 14.2724 11.3414 23.9602 6.77088 -37.3657 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 47720 CPU: 281.873, 0.00572582/step Wall: 281.873, 0.00572582/step, 0.000445341 hours remaining, 244.402344 MB of memory in use. ENERGY: 47720 2025.4495 11810.6381 13797.2210 130.1877 -240336.2256 10816.9053 85.9566 0.0000 23582.9512 -178086.9161 135.5315 -201669.8673 -177915.8028 134.9827 23.9124 57.6539 757072.6896 -18.7953 -18.7097 PRESSURE: 47760 -226.429 12.8496 99.0002 -27.0618 -63.877 -99.9256 149.245 -94.2891 69.7412 GPRESSURE: 47760 -180.784 -14.9413 123.089 -65.4728 -25.1731 -111.304 153.176 -88.8672 74.147 PRESSAVG: 47760 34.7015 21.7094 59.736 -12.8749 23.6897 18.3848 104.452 14.8943 4.87365 GPRESSAVG: 47760 32.8539 23.9915 57.1517 -16.4281 18.5881 23.9681 94.8608 16.1356 9.92575 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 47760 CPU: 282.1, 0.00568481/step Wall: 282.1, 0.00568481/step, 0.000378987 hours remaining, 244.402344 MB of memory in use. ENERGY: 47760 2044.8194 11883.9376 13789.2118 135.6329 -240152.0168 10649.4959 88.0537 0.0000 23491.6460 -178069.2195 135.0068 -201560.8655 -177900.6575 135.2963 -73.5216 -43.9365 757513.1494 21.0883 20.4559 PRESSURE: 47800 -78.141 -44.4746 138.412 -72.1196 99.8118 118.959 125.05 143.478 20.8349 GPRESSURE: 47800 0.908863 -34.4112 139.992 -108.426 67.744 12.4067 102.36 129.406 74.4387 PRESSAVG: 47800 -6.49619 6.16852 -15.8401 -28.0724 -13.1165 -25.9496 5.54977 0.0927999 -27.9029 GPRESSAVG: 47800 -8.21276 3.60607 -9.78562 -25.7543 -10.067 -31.3546 9.90769 -8.94875 -28.3916 TIMING: 47800 CPU: 282.329, 0.005722/step Wall: 282.329, 0.005722/step, 0.000317889 hours remaining, 244.402344 MB of memory in use. ENERGY: 47800 2027.8857 11815.5974 13772.4007 132.1343 -240087.2813 10642.2751 92.3709 0.0000 23553.7069 -178050.9103 135.3635 -201604.6172 -177883.1474 135.0668 14.1686 47.6972 757638.7265 -15.8385 -15.5571 PRESSURE: 47840 1.22426 20.1986 127.596 -27.4381 -81.7582 59.0134 95.0802 95.8606 -276.992 GPRESSURE: 47840 -10.0424 -28.947 115.702 -57.4688 12.7275 136.337 31.4705 97.8859 -272.939 PRESSAVG: 47840 11.5735 -54.6573 112.678 -88.2178 -8.76661 58.0463 79.7002 83.6299 31.0913 GPRESSAVG: 47840 11.4977 -56.8305 107.385 -85.3264 -6.28017 60.6977 78.068 92.416 28.214 TIMING: 47840 CPU: 282.556, 0.00567133/step Wall: 282.556, 0.00567133/step, 0.000252059 hours remaining, 244.402344 MB of memory in use. ENERGY: 47840 2052.0394 11841.3022 13816.7072 143.5764 -240321.1346 10779.9551 86.2025 0.0000 23575.8590 -178025.4927 135.4908 -201601.3517 -177864.2517 135.2965 -119.1753 -90.0847 757895.9760 11.2994 11.1438 PRESSURE: 47880 -114.94 -46.6813 106.424 -62.2839 -201.027 -146.775 54.1353 -91.8756 -381.166 GPRESSURE: 47880 -51.5114 -16.4511 147.914 -83.5637 -184.624 -66.0784 -31.1198 -73.6441 -367.984 PRESSAVG: 47880 -33.101 13.0176 60.8279 -27.3393 33.3053 14.5195 16.6842 54.0751 -35.3832 GPRESSAVG: 47880 -30.0606 21.2644 65.9811 -28.5605 32.8985 15.5398 17.655 53.4021 -38.577 TIMING: 47880 CPU: 282.785, 0.00572089/step Wall: 282.785, 0.00572089/step, 0.000190696 hours remaining, 244.402344 MB of memory in use. ENERGY: 47880 2081.5562 11886.7107 13787.1578 140.1829 -240241.9898 10690.2949 84.1527 0.0000 23592.6282 -177979.3064 135.5872 -201571.9347 -177814.6018 135.8297 -232.3776 -201.3733 757388.6326 -11.7263 -11.9130 PRESSURE: 47920 -104.868 -40.6346 -48.0683 -31.7178 53.11 68.4408 -92.8001 100.432 19.4836 GPRESSURE: 47920 -66.9111 -134.271 -17.2689 -56.4112 35.8911 30.4947 -101.538 124.618 87.3113 PRESSAVG: 47920 10.7953 2.42499 38.9199 1.84415 38.1971 -41.684 -4.01182 12.968 16.2827 GPRESSAVG: 47920 10.9789 -7.04474 34.3448 -0.809036 31.8136 -41.7537 5.63894 5.73974 22.1658 TIMING: 47920 CPU: 283.012, 0.00568813/step Wall: 283.012, 0.00568813/step, 0.000126403 hours remaining, 244.402344 MB of memory in use. ENERGY: 47920 2055.6582 11897.0839 13767.0886 138.3724 -239996.0281 10601.9073 88.3144 0.0000 23501.2568 -177946.3464 135.0620 -201447.6032 -177780.9327 135.5156 -10.7582 18.7638 757838.2953 21.7584 21.6528 PRESSURE: 47960 147.33 -85.8 35.2997 -81.481 163.297 137.43 -39.8371 158.878 -103.703 GPRESSURE: 47960 222.42 -2.99563 -15.8402 -77.4932 176 93.3148 -12.3731 207.861 -93.744 PRESSAVG: 47960 13.3291 -65.8295 77.6662 -59.9272 26.8241 27.0765 12.6458 55.0406 -6.9405 GPRESSAVG: 47960 13.4554 -65.1115 78.4442 -52.6208 31.7836 15.1773 3.39478 63.5039 -11.6821 TIMING: 47960 CPU: 283.243, 0.0057627/step Wall: 283.243, 0.0057627/step, 6.403e-05 hours remaining, 244.402344 MB of memory in use. ENERGY: 47960 2072.9435 11844.4023 13787.3889 138.2656 -240403.6955 10923.1333 88.5544 0.0000 23613.3088 -177935.6988 135.7060 -201549.0076 -177772.6693 135.1253 68.9747 101.5588 756918.9974 11.0709 11.1856 PRESSURE: 48000 76.4918 55.0837 94.4822 77.8652 -134.679 103.076 42.6429 68.9725 195.842 GPRESSURE: 48000 77.0232 46.3805 52.4907 43.738 -39.43 122.109 -44.6736 43.1419 196.18 PRESSAVG: 48000 65.5921 -7.25188 87.6623 8.76371 -7.83001 66.1592 24.0099 58.1333 -15.1101 GPRESSAVG: 48000 64.3936 -8.13449 90.0133 5.95978 -9.80417 76.3158 22.3482 55.1714 -12.5658 TIMING: 48000 CPU: 283.471, 0.00570384/step Wall: 283.471, 0.00570385/step, 0 hours remaining, 244.402344 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: 48000 2090.0171 11815.1824 13821.4229 138.6101 -240283.5421 10925.7417 87.2708 0.0000 23518.7690 -177886.5281 135.1627 -201405.2971 -177721.6267 135.7322 45.8850 77.9242 756845.0110 14.2173 14.0079 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 48000 WRITING COORDINATES TO RESTART FILE AT STEP 48000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 139 TCL: Setting parameter langevinpistontemp to 139 TCL: Running for 600 steps PRESSURE: 48000 80.6997 54.7163 96.5381 77.4978 -136.281 103.259 44.6987 69.1554 196.399 GPRESSURE: 48000 76.7063 46.3128 52.5445 43.6703 -39.2344 122.095 -44.6197 43.128 196.574 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 48000 2090.0171 11815.1824 13821.4229 138.6101 -240283.5426 10925.7418 87.2708 0.0000 23518.1673 -177887.1302 135.1592 -201405.2975 -177723.7537 135.1592 46.9392 78.0151 756845.0110 46.9392 78.0151 PRESSURE: 48040 15.1199 -1.41785 -74.0902 8.27974 93.0587 92.2234 -75.4768 66.6998 93.5444 GPRESSURE: 48040 102.691 -14.7159 -114.013 36.662 87.5159 96.6042 11.276 50.9954 124.718 PRESSAVG: 48040 -5.3288 -77.9045 7.90681 -61.6169 29.7283 30.9314 -22.4369 -0.0212505 -22.1056 GPRESSAVG: 48040 -7.48074 -76.5823 3.56293 -63.1379 31.3289 34.9292 -18.4379 -5.86001 -20.3475 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48040 CPU: 284.079, 0.00574648/step Wall: 284.079, 0.00574648/step, 0.000893896 hours remaining, 244.402344 MB of memory in use. ENERGY: 48040 2094.5931 11868.6584 13783.4659 125.7684 -240356.6045 10876.7014 90.9973 0.0000 23607.6294 -177908.7906 135.6734 -201516.4200 -177741.6118 135.6052 67.2410 104.9748 756750.9697 0.7646 1.1669 PRESSURE: 48080 -119.527 11.7848 -7.42469 3.3312 -80.5305 265.404 40.5425 220.596 41.9388 GPRESSURE: 48080 -147.169 53.579 -80.1015 -18.241 -36.0387 249.242 92.3796 152.338 124.805 PRESSAVG: 48080 -87.7746 64.1036 -22.1793 63.6907 38.129 119.832 8.82518 87.4103 29.0767 GPRESSAVG: 48080 -91.8819 64.6079 -23.0113 64.9104 41.4479 115.634 11.6704 92.7713 29.0077 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48080 CPU: 284.308, 0.00572048/step Wall: 284.308, 0.00572048/step, 0.000826292 hours remaining, 244.402344 MB of memory in use. ENERGY: 48080 2063.0864 11966.7948 13788.7627 131.7542 -240069.7025 10621.8907 87.7119 0.0000 23566.8930 -177842.8088 135.4393 -201409.7018 -177679.9368 135.8998 -52.7063 -19.4676 757380.5139 -6.8563 -7.1421 PRESSURE: 48120 -75.4248 -169.852 113.098 -200.153 -69.9477 -17.4999 123.924 -45.6965 74.8179 GPRESSURE: 48120 4.558 -148.341 104.139 -105.335 -56.0623 -30.612 63.9211 -60.6729 83.6495 PRESSAVG: 48120 -28.7121 -19.0793 -26.1062 -35.8935 -17.0145 -0.69678 5.76528 -32.0636 -7.06473 GPRESSAVG: 48120 -25.8032 -13.1142 -25.018 -39.4315 -19.2591 -3.79257 4.50069 -32.7315 -7.50715 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48120 CPU: 284.537, 0.00571584/step Wall: 284.537, 0.00571584/step, 0.000762113 hours remaining, 244.402344 MB of memory in use. ENERGY: 48120 2036.3566 11942.5317 13851.7647 138.6068 -240211.9564 10756.0745 84.1644 0.0000 23580.6030 -177821.8547 135.5180 -201402.4577 -177654.6164 135.4545 -23.5182 10.7150 756236.8095 -17.5971 -17.5231 PRESSURE: 48160 -279.374 7.2899 83.2888 -46.5779 -126.783 170.16 73.2165 150.218 -74.2688 GPRESSURE: 48160 -256.477 -23.609 79.3279 -89.7653 -100.088 147.85 75.792 129.232 -33.0021 PRESSAVG: 48160 -109.363 15.2843 46.9918 -23.6915 101.706 54.2451 48.4848 28.9572 0.152627 GPRESSAVG: 48160 -109.081 6.50496 53.6066 -10.4287 100.337 50.8162 41.9169 29.4621 1.25332 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48160 CPU: 284.764, 0.00568839/step Wall: 284.764, 0.00568839/step, 0.000695247 hours remaining, 244.402344 MB of memory in use. ENERGY: 48160 2053.3322 11907.9363 13824.6165 137.0500 -240069.2698 10563.9798 83.0821 0.0000 23722.8938 -177776.3791 136.3358 -201499.2729 -177610.2617 135.9912 -160.1418 -129.8557 756851.3138 -2.5013 -2.4967 PRESSURE: 48200 -6.4704 182.508 192.012 122.692 218.214 14.866 193.831 4.6239 -162.578 GPRESSURE: 48200 65.9567 151.361 213.81 114.299 224.552 52.0495 190.48 -43.7067 -133.566 PRESSAVG: 48200 13.8691 37.4511 41.2584 -18.2486 -45.2595 54.479 24.9966 34.9384 -16.5582 GPRESSAVG: 48200 13.6014 37.7423 39.8204 -28.9905 -44.3436 61.7896 35.0372 33.397 -17.3166 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48200 CPU: 284.993, 0.00572332/step Wall: 284.993, 0.00572333/step, 0.000635925 hours remaining, 244.402344 MB of memory in use. ENERGY: 48200 2022.4763 11979.2023 13786.2557 136.9428 -240191.8098 10755.0179 85.2758 0.0000 23622.5619 -177804.0773 135.7592 -201426.6391 -177638.1003 135.9097 16.3883 52.3144 756923.2034 -15.9829 -16.0196 LDB: ============= START OF LOAD BALANCING ============== 297.584 LDB: ============== END OF LOAD BALANCING =============== 297.584 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 297.586 PRESSURE: 48240 40.2052 -65.2932 52.0197 -122.819 83.0103 -259.416 69.8952 -227.422 58.3992 GPRESSURE: 48240 59.1578 -52.5432 48.4656 -114.168 161.603 -236.185 2.1275 -169.828 52.6102 PRESSAVG: 48240 -66.6327 40.3846 7.14279 -22.3633 88.6905 -37.6949 20.1324 -25.6161 30.1993 GPRESSAVG: 48240 -63.719 41.0665 3.5571 -17.059 90.2962 -36.9792 24.3531 -23.4464 24.9586 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48240 CPU: 285.225, 0.00580701/step Wall: 285.225, 0.00580701/step, 0.000580701 hours remaining, 242.441406 MB of memory in use. ENERGY: 48240 2018.3775 11921.1752 13802.8938 135.2766 -240380.5548 10975.2165 82.9695 0.0000 23658.2316 -177786.4143 135.9642 -201444.6458 -177620.8234 135.9573 60.5382 91.1238 756322.8087 17.4190 17.1786 PRESSURE: 48280 -80.7085 91.0023 6.11218 70.7566 11.0751 32.4781 22.9827 80.925 -97.5348 GPRESSURE: 48280 -58.4901 1.59848 18.8735 57.0828 91.5989 17.5387 39.174 98.794 -107.195 PRESSAVG: 48280 -5.05942 -25.6662 43.1982 -68.903 11.3117 36.9054 69.3133 75.1701 -10.747 GPRESSAVG: 48280 -5.95345 -19.5011 45.8624 -74.4921 9.73544 33.6747 60.525 73.1587 -8.449 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48280 CPU: 285.454, 0.00572826/step Wall: 285.454, 0.00572825/step, 0.000509178 hours remaining, 242.402344 MB of memory in use. ENERGY: 48280 2033.1290 12030.8288 13815.0932 147.6615 -240511.4504 10967.8649 84.2732 0.0000 23709.3357 -177723.2641 136.2579 -201432.5998 -177556.1539 136.3073 -55.7228 -24.6953 756353.6970 -1.4983 -1.5557 LDB: ============= START OF LOAD BALANCING ============== 298.16 LDB: Largest compute 2330 load 0.066732 is 18.5% of average load 0.360552 LDB: Average compute 0.009942 is 2.8% of average load 0.360552 LDB: TIME 298.162 LOAD: AVG 0.360552 MAX 0.4079 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 None MEM: 242.402 MB LDB: TIME 298.162 LOAD: AVG 0.360552 MAX 0.4079 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 242.41 MB LDB: TIME 298.162 LOAD: AVG 0.360552 MAX 0.402295 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 242.41 MB LDB: ============== END OF LOAD BALANCING =============== 298.164 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 LDB: =============== DONE WITH MIGRATION ================ 298.167 Info: useSync: 0 useProxySync: 0 PRESSURE: 48320 -107.946 -84.0789 30.8702 -56.5779 -92.3413 131.751 25.8538 142.872 86.6122 GPRESSURE: 48320 -34.3208 -52.4977 73.1409 -52.8232 -70.0921 120.26 0.616592 176.729 84.4504 PRESSAVG: 48320 -40.1732 -46.3768 -36.9954 -37.0008 68.0018 -3.22708 -34.7935 39.8193 -12.6696 GPRESSAVG: 48320 -38.3713 -45.688 -34.1472 -34.3072 67.6069 -1.79896 -36.3164 42.828 -14.5624 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48320 CPU: 285.692, 0.00594152/step Wall: 285.692, 0.00594151/step, 0.000462118 hours remaining, 243.382812 MB of memory in use. ENERGY: 48320 2059.5526 11845.4041 13796.9351 136.3405 -240411.6111 10873.7496 83.9262 0.0000 23927.2015 -177688.5016 137.5100 -201615.7032 -177514.8203 136.5459 -37.8916 -6.6542 757080.9389 5.0530 4.8911 PRESSURE: 48360 -230.668 -53.0363 -35.5006 -21.2581 -62.5721 89.8504 19.9194 76.9256 69.6017 GPRESSURE: 48360 -175.925 -74.4871 -27.8412 26.0493 -58.7847 83.2103 -48.8874 -7.07984 111.494 PRESSAVG: 48360 -45.578 -41.8125 -26.9319 -6.6979 32.5999 85.2879 -4.94413 83.7102 9.2878 GPRESSAVG: 48360 -47.8568 -49.797 -28.8112 -4.63033 33.7866 85.0246 -1.41283 82.8122 10.9464 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48360 CPU: 285.921, 0.00571442/step Wall: 285.921, 0.00571443/step, 0.000380962 hours remaining, 243.906250 MB of memory in use. ENERGY: 48360 2008.9163 11902.0095 13811.4761 133.7341 -240046.8108 10695.8740 81.1364 0.0000 23706.7227 -177706.9419 136.2429 -201413.6645 -177535.8001 136.2639 -74.5462 -41.0719 757455.7321 -1.2301 -1.0413 PRESSURE: 48400 -44.2278 16.1937 -131.209 2.76211 45.2406 -49.4819 -73.7816 -46.6621 -221.819 GPRESSURE: 48400 9.32601 88.6894 -158.851 -55.9243 98.1172 -39.7281 0.57191 14.9467 -233.375 PRESSAVG: 48400 -8.03768 -8.07076 -12.1168 -4.21888 -39.3717 -23.4911 44.2556 -25.9741 -18.0302 GPRESSAVG: 48400 -7.20515 -2.55591 -11.973 -7.20424 -40.2955 -22.0079 41.424 -28.7263 -18.3133 TIMING: 48400 CPU: 286.153, 0.0058066/step Wall: 286.153, 0.0058066/step, 0.000322589 hours remaining, 243.988281 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: 48400 2066.7780 11851.9767 13783.1570 126.5430 -240198.3897 10733.7664 83.5039 0.0000 23844.8635 -177707.8013 137.0368 -201552.6648 -177539.3360 136.3224 -73.6019 -41.9774 756944.1178 -21.8132 -21.9380 PRESSURE: 48440 -215.297 -2.00746 -24.6931 -14.5339 113.035 -13.8862 23.925 -13.4437 -57.5239 GPRESSURE: 48440 -124.859 36.0553 14.2195 -37.8786 106.706 -77.7809 81.4779 75.7749 -44.4385 PRESSAVG: 48440 -103.969 -31.7781 -43.4901 -40.4453 63.2998 -37.6618 7.80462 -40.9826 -10.8436 GPRESSAVG: 48440 -101.847 -30.9147 -42.3931 -45.9814 63.823 -38.5511 8.53847 -42.3466 -12.7664 TIMING: 48440 CPU: 286.381, 0.00571045/step Wall: 286.381, 0.00571045/step, 0.000253798 hours remaining, 243.988281 MB of memory in use. ENERGY: 48440 2076.2155 11892.2440 13768.3784 137.1968 -240177.3633 10856.7847 82.5609 0.0000 23621.3236 -177742.6594 135.7521 -201363.9830 -177575.4938 136.2173 -53.2619 -20.8636 756804.0712 -17.1710 -16.9301 PRESSURE: 48480 -40.8206 52.2578 76.9033 6.52899 8.7891 -92.457 120.237 -120.074 188.358 GPRESSURE: 48480 -43.121 98.3113 20.8727 8.66884 80.7906 -22.9756 166.524 -67.8255 220.496 PRESSAVG: 48480 -5.16306 -4.56576 15.2851 -29.3324 46.6057 -90.2892 63.6451 -102.163 11.3659 GPRESSAVG: 48480 -11.0499 -7.05551 17.5272 -17.7297 48.9919 -91.6218 61.7252 -100.091 13.4251 TIMING: 48480 CPU: 286.611, 0.0057496/step Wall: 286.611, 0.0057496/step, 0.000191653 hours remaining, 243.945312 MB of memory in use. ENERGY: 48480 2060.9211 11954.0490 13798.7584 130.9812 -240174.9345 10741.6913 87.0108 0.0000 23685.5324 -177715.9902 136.1211 -201401.5227 -177550.8855 135.9690 52.1088 86.0551 756772.7866 17.6029 17.1223 PRESSURE: 48520 97.2479 46.576 3.15969 5.06139 174.947 -20.6805 -14.2879 -61.5745 277.294 GPRESSURE: 48520 161.506 -0.0227713 54.2271 -109.945 179.706 3.01108 -15.8254 -128.175 303.149 PRESSAVG: 48520 -33.3143 -46.2821 -7.96514 -88.9566 19.5839 76.1051 3.70237 42.9148 4.65473 GPRESSAVG: 48520 -33.6165 -48.2831 -5.74422 -93.2855 19.4511 77.0124 7.43139 41.23 5.52485 TIMING: 48520 CPU: 286.841, 0.00573044/step Wall: 286.841, 0.00573044/step, 0.000127343 hours remaining, 243.945312 MB of memory in use. ENERGY: 48520 2071.7239 11945.6189 13805.0917 143.8233 -240305.1188 10840.2738 84.2228 0.0000 23684.6738 -177729.6905 136.1161 -201414.3644 -177560.5611 136.4235 183.1631 214.7870 756535.6532 -3.0252 -2.8802 PRESSURE: 48560 27.9775 5.46717 133.907 -63.9586 -250.827 66.1909 123.193 38.5362 -172.344 GPRESSURE: 48560 54.051 30.4772 96.0966 -67.3033 -136.962 52.5639 126.488 72.8837 -212.884 PRESSAVG: 48560 39.1715 39.7886 65.8617 -16.1166 3.32641 17.475 44.7067 -15.0464 26.7157 GPRESSAVG: 48560 39.3013 38.6581 57.2709 -18.8406 3.97287 13.3641 41.6435 -14.2117 25.9376 TIMING: 48560 CPU: 287.07, 0.00573045/step Wall: 287.07, 0.00573045/step, 6.36717e-05 hours remaining, 243.988281 MB of memory in use. ENERGY: 48560 2042.6975 11875.0676 13828.1151 131.4129 -240207.6056 10835.1828 85.8831 0.0000 23726.9007 -177682.3458 136.3588 -201409.2465 -177517.5628 136.1955 -131.7309 -98.5983 757414.8331 23.0712 23.0706 PRESSURE: 48600 -280.442 5.951 6.37289 -64.7259 -88.1256 206.462 -2.76264 170.452 -23.6543 GPRESSURE: 48600 -186.88 73.1298 -14.1937 -74.472 -81.5632 168.92 66.9252 165.706 -27.477 PRESSAVG: 48600 12.058 34.3362 13.0205 -38.8056 -24.2521 -13.0404 2.56962 -49.4623 -39.77 GPRESSAVG: 48600 15.6293 43.819 13.4575 -34.9812 -25.2386 -8.4577 3.1376 -46.8618 -41.0822 TIMING: 48600 CPU: 287.299, 0.00572006/step Wall: 287.299, 0.00572006/step, 0 hours remaining, 243.988281 MB of memory in use. ENERGY: 48600 2063.2896 11838.0561 13831.6023 142.3520 -239826.8611 10451.0287 85.9695 0.0000 23781.9129 -177632.6500 136.6750 -201414.5629 -177467.9296 136.6692 -130.7407 -98.6401 757370.3661 -17.3214 -16.8972 TCL: Setting parameter langevintemp to 140 TCL: Setting parameter langevinpistontemp to 140 TCL: Running for 600 steps PRESSURE: 48600 -284.314 5.11399 6.23155 -65.5633 -88.2403 205.465 -2.90421 169.456 -25.4237 GPRESSURE: 48600 -187.289 73.0847 -14.5019 -74.5176 -81.7479 168.906 66.6168 165.692 -27.3728 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 48600 2063.2896 11838.0561 13831.6023 142.3520 -239826.8613 10451.0287 85.9695 0.0000 23781.3043 -177633.2587 136.6715 -201414.5630 -177466.5643 136.6715 -132.6594 -98.8033 757370.3661 -132.6594 -98.8033 PRESSURE: 48640 -127.322 21.7745 81.3402 -40.0634 -17.795 -175.923 45.5401 -150.302 88.841 GPRESSURE: 48640 -78.6345 16.0749 87.4022 -9.13015 18.7488 -183.937 48.0825 -91.7833 97.3945 PRESSAVG: 48640 -15.128 -4.66091 17.5195 -67.828 82.2813 125.943 -4.85661 121.547 9.97565 GPRESSAVG: 48640 -16.363 -10.4211 22.8839 -70.4607 81.5241 122.701 -4.32996 114.116 12.0789 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48640 CPU: 287.541, 0.0057389/step Wall: 287.541, 0.00573889/step, 0.000892717 hours remaining, 244.070312 MB of memory in use. ENERGY: 48640 2079.1901 11910.3897 13825.2134 138.2347 -240223.7341 10812.1936 86.5858 0.0000 23784.8680 -177587.0588 136.6920 -201371.9268 -177419.9681 136.5018 -18.7586 12.5030 756022.3515 25.7097 25.7467 PRESSURE: 48680 -15.9561 36.1325 -122.82 19.0831 -134.04 -24.6564 -154.478 45.8385 97.7326 GPRESSURE: 48680 11.4163 21.511 -119.734 7.89203 -70.7964 12.4791 -140.465 29.2278 107.39 PRESSAVG: 48680 38.7808 107.828 16.5658 66.1768 -9.69397 15.2171 -21.0246 66.1938 -20.8896 GPRESSAVG: 48680 37.7841 103.834 16.3036 65.9503 -8.32919 22.2509 -15.7658 66.4098 -20.3775 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48680 CPU: 287.771, 0.00575487/step Wall: 287.771, 0.00575487/step, 0.000831259 hours remaining, 244.070312 MB of memory in use. ENERGY: 48680 2063.2744 11928.0410 13817.3744 129.2705 -239890.1444 10414.1435 83.5183 0.0000 23943.0743 -177511.4481 137.6012 -201454.5224 -177343.3868 136.8925 -17.4210 16.0033 756081.1594 2.7324 3.0258 PRESSURE: 48720 -54.4105 73.7548 -46.2806 72.7126 27.3234 6.55963 -32.9647 80.5647 -167.342 GPRESSURE: 48720 -37.1791 31.1627 -74.0278 104.541 87.6694 -36.8024 -74.9017 46.6252 -137.765 PRESSAVG: 48720 -5.68765 -61.4953 -46.4366 -67.6455 13.725 -12.6353 -54.4252 62.2003 14.4016 GPRESSAVG: 48720 -4.22828 -56.3421 -47.362 -69.9796 11.3908 -21.0703 -59.2122 67.1842 14.5039 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48720 CPU: 287.999, 0.00570264/step Wall: 287.999, 0.00570264/step, 0.000760352 hours remaining, 244.070312 MB of memory in use. ENERGY: 48720 2064.5598 11996.4998 13806.6422 143.3463 -240128.8197 10602.5950 85.0345 0.0000 23977.0788 -177453.0633 137.7966 -201430.1421 -177283.9198 137.0406 -64.8098 -29.0914 755966.6496 7.4796 7.2222 PRESSURE: 48760 74.2319 -159.516 -20.4921 -164.666 177.921 -170.213 1.37385 -151.714 -192.403 GPRESSURE: 48760 106.167 -146.297 44.1924 -139.585 175.932 -109.285 19.1502 -70.9084 -118.325 PRESSAVG: 48760 -72.3768 1.34227 -8.04074 1.55412 55.961 -43.1403 9.08539 2.98264 30.1707 GPRESSAVG: 48760 -71.9464 -1.49379 -5.8784 5.4294 54.6992 -35.4324 9.28216 3.15886 30.948 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48760 CPU: 288.227, 0.00570571/step Wall: 288.227, 0.00570571/step, 0.000697365 hours remaining, 244.070312 MB of memory in use. ENERGY: 48760 2058.5549 11811.3299 13846.1500 128.3987 -240016.6658 10740.0518 83.8073 0.0000 23900.7718 -177447.6013 137.3581 -201348.3731 -177272.5633 137.1662 19.9167 54.5915 755631.9080 4.5850 4.5669 PRESSURE: 48800 -295.424 3.57173 -21.4721 -8.80504 -64.0877 -98.2208 6.72999 -100.302 7.47409 GPRESSURE: 48800 -277.861 -100.223 -60.7114 22.5434 -34.8015 -125.46 61.7786 -180.897 57.5643 PRESSAVG: 48800 -2.37017 -37.4032 51.4091 -49.1229 2.56446 -88.0984 72.7864 -85.4486 -28.3662 GPRESSAVG: 48800 -3.00626 -31.1323 42.5141 -58.0925 5.36432 -95.1365 73.0871 -89.6663 -31.0846 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48800 CPU: 288.455, 0.00569241/step Wall: 288.455, 0.00569241/step, 0.00063249 hours remaining, 244.070312 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: 48800 2033.7412 11951.1559 13824.7607 141.4084 -239943.3651 10660.2746 79.8187 0.0000 23869.6994 -177382.5061 137.1795 -201252.2055 -177213.7439 137.2129 -117.3460 -85.0327 755909.0236 -9.3906 -9.5755 PRESSURE: 48840 -184.724 -59.7047 65.0224 -105.806 -163.62 -93.7925 86.9948 -70.6084 -125.379 GPRESSURE: 48840 -92.7276 -65.9228 66.5004 -72.5898 -143.607 -105.114 120.239 -103.134 -139.521 PRESSAVG: 48840 -40.4254 -2.9821 -26.8474 -29.8433 20.9797 -32.4408 -2.44994 -12.7461 -44.363 GPRESSAVG: 48840 -44.5073 -11.7018 -20.9654 -17.7052 21.5613 -28.5326 1.07215 -10.951 -40.1491 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48840 CPU: 288.686, 0.00576727/step Wall: 288.686, 0.00576727/step, 0.000576727 hours remaining, 244.070312 MB of memory in use. ENERGY: 48840 2118.9229 11882.3487 13864.4589 135.6403 -240056.9289 10611.9574 80.7187 0.0000 23957.0628 -177405.8191 137.6816 -201362.8819 -177232.7602 137.2776 -157.9075 -125.2851 755600.6301 -21.2696 -21.0317 PRESSURE: 48880 -139.941 -56.612 -0.797974 -110.512 47.0117 2.12153 -28.8805 -15.1813 -16.303 GPRESSURE: 48880 -89.3563 -45.6741 -28.5017 -172.234 60.6962 66.4194 0.103476 -64.222 0.262538 PRESSAVG: 48880 -49.5087 -12.8102 20.8959 -62.2822 41.3214 -53.7419 18.9798 -51.7477 21.8254 GPRESSAVG: 48880 -44.1738 -8.5606 19.7069 -67.3771 38.0003 -52.394 12.05 -56.8936 19.3341 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48880 CPU: 288.914, 0.00571174/step Wall: 288.914, 0.00571173/step, 0.00050771 hours remaining, 244.070312 MB of memory in use. ENERGY: 48880 2085.9559 11955.5121 13787.8344 132.0818 -239953.9488 10662.2282 81.7522 0.0000 23807.0970 -177441.4871 136.8197 -201248.5841 -177278.2690 137.1045 -36.4109 -9.4658 755045.9348 4.5460 4.3869 PRESSURE: 48920 151.777 133.272 111.53 91.2677 59.0449 22.4579 116.504 -15.8573 192.853 GPRESSURE: 48920 165.996 104.015 123.231 91.8597 103.076 51.4282 75.0143 15.2576 229.393 PRESSAVG: 48920 -68.3639 38.247 -14.2614 -10.3089 37.1774 8.7888 -25.0255 -22.7598 -24.1934 GPRESSAVG: 48920 -68.414 35.8832 -17.14 -13.2693 38.9969 5.10526 -18.5158 -9.64951 -25.3961 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48920 CPU: 289.144, 0.00573771/step Wall: 289.144, 0.00573771/step, 0.000446266 hours remaining, 244.070312 MB of memory in use. ENERGY: 48920 2060.7937 12014.7600 13786.9744 130.3197 -240043.4426 10736.3780 92.6107 0.0000 23842.6418 -177378.9643 137.0240 -201221.6061 -177209.2835 137.2524 134.5584 166.1550 754623.9179 -18.4600 -18.2711 PRESSURE: 48960 108.289 -133.37 -5.1041 -122.937 -19.2058 0.143496 -1.68349 -48.5704 241.701 GPRESSURE: 48960 187.78 -84.0204 -4.17572 -74.4273 80.531 -43.5095 27.6521 -29.2875 164.706 PRESSAVG: 48960 -20.9365 -28.329 -40.4183 -44.97 80.3615 27.8692 -27.2765 -18.1562 33.922 GPRESSAVG: 48960 -19.6898 -24.7859 -35.0759 -46.1412 79.5327 24.9061 -30.2656 -25.6877 32.7629 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48960 CPU: 289.373, 0.00572484/step Wall: 289.373, 0.00572484/step, 0.000381656 hours remaining, 244.070312 MB of memory in use. ENERGY: 48960 2093.4450 11895.3725 13817.3154 132.5198 -239787.1779 10574.6820 92.5492 0.0000 23855.2998 -177325.9942 137.0967 -201181.2940 -177154.6527 137.4150 110.2616 144.3389 755310.6128 31.1157 30.8686 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 49000 WRITING COORDINATES TO RESTART FILE AT STEP 49000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49000 -80.3134 -68.5088 51.6218 -50.2152 346.75 61.9294 48.461 -4.79218 13.1693 GPRESSURE: 49000 -7.302 -71.3736 53.6408 -58.5956 357.396 122.264 136.555 -27.4573 20.7981 PRESSAVG: 49000 5.63184 -48.0018 47.1628 -30.1337 36.2868 66.0659 41.1684 6.10404 -33.4477 GPRESSAVG: 49000 0.249078 -52.7025 44.5264 -24.0901 39.2644 75.5391 41.103 4.94545 -30.0097 TIMING: 49000 CPU: 289.805, 0.0108158/step Wall: 289.805, 0.0108158/step, 0.000600877 hours remaining, 244.070312 MB of memory in use. ENERGY: 49000 2094.0610 11956.7127 13842.1879 136.8078 -240261.8744 10905.8818 83.4832 0.0000 23916.8187 -177325.9213 137.4503 -201242.7400 -177159.4387 137.5512 93.2020 123.6307 754706.6391 2.8237 3.1679 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49000 PRESSURE: 49040 -35.1312 26.1746 209.862 33.9677 -120.039 -8.61 194.222 -52.0124 -289.533 GPRESSURE: 49040 2.84423 60.0079 226.678 78.2599 -75.5409 53.916 126.029 -27.5371 -275.21 PRESSAVG: 49040 -25.7546 -22.887 78.0408 -5.0633 10.0358 60.4253 69.6069 5.76512 5.58905 GPRESSAVG: 49040 -22.2722 -12.1152 79.3494 -10.2567 5.58108 59.3411 65.0863 4.53027 7.14146 TIMING: 49040 CPU: 290.133, 0.00819242/step Wall: 290.133, 0.00819243/step, 0.000364108 hours remaining, 244.070312 MB of memory in use. ENERGY: 49040 2058.4232 12017.6686 13826.3890 129.1208 -239744.2649 10465.3704 83.0010 0.0000 23916.6831 -177247.6089 137.4495 -201164.2919 -177080.2323 137.6583 -148.2343 -115.9690 755935.9771 -3.3766 -3.1832 PRESSURE: 49080 -45.4911 -50.59 -24.2992 -67.7945 -157.853 -23.7108 -42.7232 -12.927 262.448 GPRESSURE: 49080 -2.49533 -68.1608 -48.0538 -98.7297 -87.2358 -49.8937 -46.2574 -31.777 238.25 PRESSAVG: 49080 -133.116 2.86494 -57.2443 -4.70863 55.7725 54.2216 -77.4013 36.5362 5.34234 GPRESSAVG: 49080 -135.651 -4.18608 -59.2709 1.74985 58.1023 51.2771 -65.7214 42.2554 5.16639 TIMING: 49080 CPU: 290.363, 0.00573737/step Wall: 290.363, 0.00573737/step, 0.000191246 hours remaining, 244.070312 MB of memory in use. ENERGY: 49080 2123.4032 11929.4968 13831.3604 138.0843 -240130.8177 10832.5932 88.4419 0.0000 23995.9100 -177191.5279 137.9048 -201187.4379 -177023.7143 137.6082 19.7013 49.5063 755304.4241 -24.0003 -24.1273 PRESSURE: 49120 -156.58 81.5765 -143.655 14.918 93.4895 -201.141 -129.552 -186.503 15.6624 GPRESSURE: 49120 -67.2402 49.6381 -140.412 9.48012 154.565 -174.401 -94.2018 -154.209 -28.5091 PRESSAVG: 49120 -4.93589 -15.6493 25.8622 -57.6319 32.2417 -83.2232 17.944 -61.6475 0.268575 GPRESSAVG: 49120 -2.44844 -17.1636 33.1831 -58.1182 30.9134 -79.0991 6.5911 -65.855 -1.98701 TIMING: 49120 CPU: 290.591, 0.00572292/step Wall: 290.591, 0.00572292/step, 0.000127176 hours remaining, 244.070312 MB of memory in use. ENERGY: 49120 2058.6813 11927.2545 13828.6321 128.8938 -239814.0213 10608.1225 92.2567 0.0000 23970.7834 -177199.3970 137.7604 -201170.1804 -177029.1549 137.9665 -15.8092 19.6054 755757.9376 9.1915 8.8260 PRESSURE: 49160 6.98238 -24.1587 50.6313 -100.925 -0.0245981 -89.6806 106.452 -131.559 29.2172 GPRESSURE: 49160 41.2154 -105.728 54.4138 -66.042 27.689 -88.4977 104.974 -96.3144 63.7264 PRESSAVG: 49160 -34.6759 66.5946 -56.3879 -10.9049 -6.41618 -73.7128 -13.508 -89.0545 27.5063 GPRESSAVG: 49160 -38.9839 62.1759 -64.3645 -10.083 -0.66866 -79.9767 -6.36765 -84.7413 26.3125 TIMING: 49160 CPU: 290.817, 0.0056502/step Wall: 290.817, 0.0056502/step, 6.278e-05 hours remaining, 244.265625 MB of memory in use. ENERGY: 49160 2113.4666 11962.3746 13845.7221 141.7053 -239811.5385 10484.8468 82.9036 0.0000 23983.9048 -177196.6147 137.8358 -201180.5195 -177031.6577 137.7693 12.0583 44.2102 754941.3605 -4.5286 -4.4467 PRESSURE: 49200 -297.213 -48.7004 -345.128 -112.786 37.0412 -54.8832 -241.372 -86.3992 162.983 GPRESSURE: 49200 -214.603 14.3837 -308.687 -135.884 96.0365 -49.1664 -182.739 -112.722 121.469 PRESSAVG: 49200 -45.9909 0.322021 -84.8999 -68.0711 82.7654 -40.7526 -4.78556 -82.2297 -3.98673 GPRESSAVG: 49200 -40.1235 2.6408 -85.5333 -69.6893 77.4169 -38.6067 -1.65511 -83.0979 -4.68299 TIMING: 49200 CPU: 291.042, 0.00562208/step Wall: 291.042, 0.00562208/step, 0 hours remaining, 244.265625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 49200 2086.9665 12013.4060 13860.4890 127.5986 -240058.5981 10652.3407 86.3767 0.0000 24005.2775 -177226.1431 137.9587 -201231.4206 -177048.9138 137.7926 -32.3963 0.9673 755267.6945 10.9293 10.8701 TCL: Setting parameter langevintemp to 141 TCL: Setting parameter langevinpistontemp to 141 TCL: Running for 600 steps PRESSURE: 49200 -300.559 -45.3997 -346.172 -109.485 36.9328 -53.8493 -242.415 -85.3651 163.206 GPRESSURE: 49200 -214.365 14.4823 -308.671 -135.785 96.7562 -49.3327 -182.723 -112.888 121.734 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 49200 2086.9665 12013.4060 13860.4890 127.5986 -240058.5981 10652.3406 86.3767 0.0000 24004.6623 -177226.7583 137.9551 -201231.4206 -177056.1501 137.9551 -33.4732 1.3750 755267.6945 -33.4732 1.3750 PRESSURE: 49240 -229.277 37.1603 -13.0811 -12.0723 69.1464 -50.1487 43.5502 -43.9073 96.3416 GPRESSURE: 49240 -214.761 15.9729 41.9634 -20.8893 114.325 -39.1957 -62.7252 -66.4179 128.059 PRESSAVG: 49240 -95.5404 13.4454 -70.7739 -47.5603 126.259 -86.7816 15.6895 -89.5227 0.359636 GPRESSAVG: 49240 -98.3465 13.8133 -70.1613 -49.628 125.083 -89.2152 5.68048 -91.4279 4.33704 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 49240 CPU: 291.283, 0.00570964/step Wall: 291.283, 0.00570964/step, 0.000888166 hours remaining, 244.265625 MB of memory in use. ENERGY: 49240 2069.8571 11917.3042 13865.0051 135.1643 -239852.8116 10508.9905 88.5503 0.0000 24073.5948 -177194.3452 138.3513 -201267.9400 -177023.6214 138.0192 -21.2632 9.2077 755449.5583 10.3593 10.3579 PRESSURE: 49280 -35.702 10.6048 -47.5599 -19.9659 227.867 -69.4974 -21.4429 -95.4112 -135.971 GPRESSURE: 49280 44.6838 33.8232 -58.5199 -4.39442 189.871 -28.8495 -55.5348 -102.346 -86.6256 PRESSAVG: 49280 -45.3539 -52.8594 -71.5944 -87.2683 84.4644 -59.0007 -30.1403 -72.0271 22.5918 GPRESSAVG: 49280 -41.1714 -50.1484 -70.4655 -82.0684 82.447 -56.0736 -27.4751 -77.0901 20.2115 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 49280 CPU: 291.511, 0.0057036/step Wall: 291.511, 0.00570359/step, 0.000823852 hours remaining, 244.308594 MB of memory in use. ENERGY: 49280 2064.9970 12051.6447 13809.4353 131.9476 -239880.0107 10645.2676 83.9751 0.0000 23929.9725 -177162.7709 137.5259 -201092.7434 -176994.5654 137.8207 18.7312 49.3098 755539.3260 20.5674 20.4957 PRESSURE: 49320 -49.2458 86.8504 110.316 69.1576 -121.188 -83.469 79.4438 -112.681 -37.973 GPRESSURE: 49320 -89.769 32.8731 112.959 114.198 4.96413 -27.0998 123.113 -125.094 -25.5722 PRESSAVG: 49320 19.6275 -2.39403 20.0456 -28.0813 12.2224 -25.5431 14.5013 -50.5264 -9.63048 GPRESSAVG: 49320 19.2321 -1.96007 22.4904 -24.2707 14.3124 -23.6813 11.3854 -47.555 -10.853 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 49320 CPU: 291.74, 0.00570721/step Wall: 291.74, 0.00570722/step, 0.000760962 hours remaining, 244.308594 MB of memory in use. ENERGY: 49320 2097.7493 12033.2151 13848.3262 138.8036 -239998.0897 10632.6805 88.6453 0.0000 24004.2724 -177154.3972 137.9529 -201158.6697 -176989.1489 138.1277 -69.4689 -36.7924 756056.4769 7.4065 7.5638 PRESSURE: 49360 -221.185 0.609621 -1.87603 -9.09507 -156.773 133.065 -65.3579 120.639 -242.532 GPRESSURE: 49360 -122.949 61.7362 -15.8706 8.47614 -127.988 146.339 -82.4387 51.2895 -279.241 PRESSAVG: 49360 -51.8996 9.93672 81.7531 -3.91791 49.9597 -12.365 37.2768 -31.5602 -8.69311 GPRESSAVG: 49360 -50.7439 -0.371326 81.7264 -4.34303 48.8382 -19.9411 39.2012 -27.2517 -8.95542 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 49360 CPU: 291.966, 0.00567168/step Wall: 291.966, 0.00567168/step, 0.000693206 hours remaining, 244.308594 MB of memory in use. ENERGY: 49360 2073.5239 11939.7653 13849.3783 136.6145 -239673.9175 10330.2017 84.8475 0.0000 24125.9024 -177133.6838 138.6519 -201259.5863 -176961.1657 138.1062 -206.8301 -176.7260 756417.0006 -3.5444 -3.6204 PRESSURE: 49400 71.2833 -65.3067 134.768 -67.2343 71.963 9.86737 66.7722 31.1457 -195.839 GPRESSURE: 49400 45.7575 10.5637 110.976 -50.5029 190.16 54.1611 49.273 71.9218 -189.27 PRESSAVG: 49400 -59.8312 4.18073 104.32 -1.00879 29.2073 9.61708 32.1258 8.94866 20.4958 GPRESSAVG: 49400 -65.842 20.3023 102.569 -6.53914 31.8803 12.893 33.6938 5.89976 24.6356 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 49400 CPU: 292.196, 0.00574052/step Wall: 292.196, 0.00574052/step, 0.000637836 hours remaining, 244.308594 MB of memory in use. ENERGY: 49400 2084.8858 12025.3246 13886.5666 124.2034 -240299.1604 10872.0420 86.3430 0.0000 24080.2521 -177139.5430 138.3895 -201219.7951 -176971.6684 137.9737 -17.5310 15.5491 755266.8818 -3.3760 -3.1087 PRESSURE: 49440 -135.291 -8.19073 179.729 2.40979 -332.905 -43.0062 122.129 0.0103081 -57.27 GPRESSURE: 49440 -1.41599 22.1201 202.591 -56.5312 -398.3 -32.1846 89.5079 -21.5649 -30.242 PRESSAVG: 49440 -3.51398 3.15271 120.017 10.3067 39.0428 -17.26 57.4421 13.638 -13.3319 GPRESSAVG: 49440 -0.230956 -3.29971 118.374 4.8419 38.955 -15.7449 62.8179 8.07964 -18.3657 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 49440 CPU: 292.427, 0.00576044/step Wall: 292.427, 0.00576044/step, 0.000576044 hours remaining, 244.308594 MB of memory in use. ENERGY: 49440 2106.3223 11982.3225 13819.5420 144.2119 -239987.1384 10652.7763 81.9697 0.0000 24095.3084 -177104.6854 138.4761 -201199.9938 -176928.8450 138.2316 -175.1554 -143.3192 756113.0660 7.3990 6.7861 PRESSURE: 49480 -47.9255 81.7161 45.6593 61.5524 -19.3942 -84.1164 -25.1199 -33.3039 -62.2534 GPRESSURE: 49480 -44.1993 42.3422 85.3977 39.4223 63.8298 -102.243 7.73967 24.3904 -46.3236 PRESSAVG: 49480 11.3289 -21.5481 148.121 -24.2026 -33.4957 -111.344 82.3666 -52.469 17.9322 GPRESSAVG: 49480 10.4469 -21.6088 148.764 -15.4064 -39.0161 -114.479 71.9323 -44.8479 24.4486 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 49480 CPU: 292.657, 0.00575966/step Wall: 292.657, 0.00575966/step, 0.00051197 hours remaining, 244.308594 MB of memory in use. ENERGY: 49480 2093.8547 11942.0873 13839.0419 136.9966 -239943.4603 10654.7943 89.2700 0.0000 24109.9395 -177077.4760 138.5602 -201187.4156 -176906.8572 138.3186 -43.1910 -8.8977 756442.8087 -1.4115 -1.3735 PRESSURE: 49520 244.612 52.7384 194.991 7.18038 293.639 97.3627 186.022 104.037 262.314 GPRESSURE: 49520 317.34 20.9503 188.346 -8.15154 293.567 93.0477 195.198 130.161 291.842 PRESSAVG: 49520 -37.3674 58.9905 62.9438 16.4926 128.707 -72.7368 20.1357 -51.4295 17.3001 GPRESSAVG: 49520 -35.6599 55.8156 64.8411 9.71344 133.254 -71.2879 25.5007 -56.4512 11.0432 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 49520 CPU: 292.886, 0.0057278/step Wall: 292.886, 0.0057278/step, 0.000445495 hours remaining, 244.308594 MB of memory in use. ENERGY: 49520 2066.4257 12000.0227 13824.6190 126.3973 -240123.2111 10972.4342 91.5031 0.0000 24009.0863 -177032.7227 137.9805 -201041.8090 -176866.1934 138.2665 266.8551 300.9163 755346.6444 36.2132 36.2126 PRESSURE: 49560 -193.229 69.7158 53.548 7.84774 -158.63 82.5546 85.9818 -4.06404 -235.542 GPRESSURE: 49560 -211.66 98.4092 -37.1268 -32.906 -42.751 129.043 137.379 -43.3808 -236.13 PRESSAVG: 49560 17.6498 -35.388 43.7978 -82.653 13.0112 85.8036 59.1968 53.576 7.6551 GPRESSAVG: 49560 19.4391 -31.2954 35.7668 -76.3392 12.9278 88.6565 65.5465 51.7015 6.39217 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 49560 CPU: 293.118, 0.0057892/step Wall: 293.118, 0.00578921/step, 0.000385947 hours remaining, 244.308594 MB of memory in use. ENERGY: 49560 2090.7449 12082.7967 13848.6784 133.6483 -239579.1067 10317.4445 91.5837 0.0000 23990.8150 -177023.3951 137.8755 -201014.2101 -176852.4521 138.4049 -195.8005 -163.5136 756210.5337 12.7720 12.9197 PRESSURE: 49600 -47.7669 -39.9852 -238.417 -120.46 -186.72 127.058 -180.818 -32.8293 -163.456 GPRESSURE: 49600 38.2693 -6.28577 -223.061 -192.806 -250.867 131.193 -118.096 -12.199 -106.938 PRESSAVG: 49600 -56.6154 -9.88778 0.462583 -80.1744 39.3129 84.7619 48.5676 -38.7236 -24.8028 GPRESSAVG: 49600 -59.5003 -9.52462 9.28928 -82.3188 42.2568 84.8384 39.8297 -38.7867 -25.1781 TIMING: 49600 CPU: 293.346, 0.00571511/step Wall: 293.346, 0.00571511/step, 0.000317506 hours remaining, 244.265625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 49600 2070.8514 12000.2827 13882.0652 134.5269 -239799.8479 10526.4680 88.6605 0.0000 24161.1463 -176935.8469 138.8544 -201096.9932 -176762.7946 138.4699 -132.6479 -106.5119 756252.6117 -14.0351 -14.1405 PRESSURE: 49640 -187.466 65.7517 36.8811 -20.8269 -45.3373 156.784 75.1008 -1.2266 -192.54 GPRESSURE: 49640 -203.7 32.0036 37.4932 66.8521 28.5913 129.511 70.5743 -49.1154 -143.001 PRESSAVG: 49640 -48.7051 64.8678 -50.7455 -29.1282 90.7429 92.2627 5.07613 -74.0473 -16.7822 GPRESSAVG: 49640 -47.3896 63.7767 -56.9376 -31.2881 87.6999 86.4079 5.87798 -66.2006 -14.7917 TIMING: 49640 CPU: 293.576, 0.00574304/step Wall: 293.576, 0.00574304/step, 0.000255246 hours remaining, 244.308594 MB of memory in use. ENERGY: 49640 2098.6424 11970.9924 13831.0486 133.0717 -240030.8485 10891.3673 85.9298 0.0000 24059.8628 -176959.9336 138.2724 -201019.7964 -176788.3754 138.7875 -141.7809 -106.0366 755634.3455 8.4185 8.5062 PRESSURE: 49680 -120.73 171.208 -97.2594 136.72 -25.1496 135.643 -110.244 24.3995 -110.972 GPRESSURE: 49680 -67.0553 130.164 -130.775 110.673 -23.048 157.147 -36.4199 -72.948 -82.1607 PRESSAVG: 49680 -23.3479 37.2519 11.8049 -20.5777 -41.2861 132.066 20.4511 -3.97492 21.2421 GPRESSAVG: 49680 -24.9799 37.739 19.1425 -21.8963 -39.1498 136.137 29.4241 -9.51075 20.3186 TIMING: 49680 CPU: 293.806, 0.0057578/step Wall: 293.806, 0.0057578/step, 0.000191927 hours remaining, 244.308594 MB of memory in use. ENERGY: 49680 2098.2698 12017.8649 13866.9207 134.3568 -239554.1218 10324.0209 88.9169 0.0000 24119.6096 -176904.1622 138.6157 -201023.7718 -176733.4352 138.7397 -85.6169 -57.4213 756671.5100 -14.4640 -14.6037 PRESSURE: 49720 83.9158 41.3158 -133.542 52.4872 202.88 32.9866 -190.215 27.5596 183.9 GPRESSURE: 49720 140.661 7.7355 -140.554 118.542 272.907 23.0248 -138.189 -32.0098 158.675 PRESSAVG: 49720 -17.0441 46.865 -52.9408 35.0969 55.6767 45.043 -87.2478 -12.4587 -25.5474 GPRESSAVG: 49720 -17.0537 43.4394 -53.9746 40.3543 53.2547 45.9354 -95.519 -16.9486 -23.3114 TIMING: 49720 CPU: 294.037, 0.00577904/step Wall: 294.037, 0.00577904/step, 0.000128423 hours remaining, 244.269531 MB of memory in use. ENERGY: 49720 2086.1248 12026.3809 13851.2849 136.8710 -240317.0927 10950.5467 86.9917 0.0000 24257.8805 -176921.0123 139.4104 -201178.8927 -176754.3465 138.7540 156.8985 190.7475 754892.6857 4.3618 4.2965 PRESSURE: 49760 187.966 -16.3891 272.328 44.7628 -5.18526 -27.2563 207.856 -2.20035 37.8267 GPRESSURE: 49760 205.347 -39.292 318.01 -33.358 22.842 -35.7247 108.16 82.2124 91.2536 PRESSAVG: 49760 1.83323 -31.9567 80.5987 12.6117 77.3534 -37.1286 15.403 -29.0777 9.62672 GPRESSAVG: 49760 0.391621 -28.5868 81.5862 8.50776 82.2005 -40.4576 12.4872 -24.3246 7.4554 TIMING: 49760 CPU: 294.267, 0.0057457/step Wall: 294.267, 0.0057457/step, 6.38411e-05 hours remaining, 244.269531 MB of memory in use. ENERGY: 49760 2090.3750 12000.0226 13815.9422 156.3449 -240049.8533 10711.3981 90.1267 0.0000 24262.0458 -176923.5980 139.4343 -201185.6438 -176750.0477 139.0913 73.5358 106.4810 756048.7101 29.6044 30.0158 PRESSURE: 49800 -392.306 -86.6595 -8.31202 -64.3967 -190.096 -45.8999 -78.3402 -25.2459 -107.145 GPRESSURE: 49800 -399.015 -44.2915 64.7884 -7.51824 -110.628 -11.4862 5.27833 -76.1593 -87.8649 PRESSAVG: 49800 -65.0446 -95.663 53.5975 -51.5679 32.3216 -43.1748 -8.48002 -21.2963 -8.41489 GPRESSAVG: 49800 -60.1862 -101.002 55.9543 -46.4476 26.8375 -42.4357 -2.51319 -17.572 -8.27595 TIMING: 49800 CPU: 294.495, 0.00569974/step Wall: 294.495, 0.00569974/step, 0 hours remaining, 244.269531 MB of memory in use. ENERGY: 49800 2067.2812 11948.6500 13853.7992 146.3578 -239761.7217 10574.3813 88.0656 0.0000 24209.6571 -176873.5296 139.1332 -201083.1867 -176698.9003 138.9090 -229.8491 -199.1694 756519.3458 -13.7126 -13.8749 TCL: Setting parameter langevintemp to 142 TCL: Setting parameter langevinpistontemp to 142 TCL: Running for 600 steps PRESSURE: 49800 -396.702 -86.803 -8.80303 -64.5402 -186.562 -44.8094 -78.8311 -24.1555 -109.086 GPRESSURE: 49800 -399.245 -44.1425 64.6535 -7.36929 -110.613 -11.4972 5.1436 -76.1704 -87.3952 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 49800 2067.2812 11948.6500 13853.7992 146.3578 -239761.7219 10574.3812 88.0656 0.0000 24209.0319 -176874.1551 139.1296 -201083.1870 -176701.5615 139.1296 -230.7834 -199.0844 756519.3458 -230.7834 -199.0844 PRESSURE: 49840 -421.098 -42.5099 146.009 -72.7381 -259.322 -118.681 79.6858 -97.8668 -338.379 GPRESSURE: 49840 -358.23 -76.9589 164.85 -90.8981 -214.301 -110.704 5.83064 -85.7702 -357.79 PRESSAVG: 49840 -64.7793 -45.4705 111.87 -47.3418 24.1864 -125.019 42.5666 -99.4458 17.9566 GPRESSAVG: 49840 -71.9521 -37.4316 107.559 -50.6807 26.4564 -124.737 44.7438 -98.4492 21.6702 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 49840 CPU: 294.741, 0.00581012/step Wall: 294.741, 0.00581012/step, 0.000903796 hours remaining, 244.269531 MB of memory in use. ENERGY: 49840 2126.0520 11959.2012 13818.2184 131.8466 -239518.6031 10266.9620 86.7770 0.0000 24292.1499 -176837.3960 139.6073 -201129.5458 -176663.2923 138.9489 -339.5996 -310.1069 757180.2568 -7.5454 -7.9418 PRESSURE: 49880 86.5275 -7.21665 8.9486 -83.0067 -19.7057 -18.0735 -21.5753 19.3807 11.0443 GPRESSURE: 49880 116.227 21.0178 17.0599 -20.4614 19.0888 -36.3643 -1.13973 5.84833 47.0212 PRESSAVG: 49880 -98.4307 4.34065 74.6902 -46.5211 59.311 -68.0737 19.7362 -36.6455 29.0841 GPRESSAVG: 49880 -93.4775 0.493181 75.6445 -42.7643 57.8726 -69.6854 16.5671 -40.7525 25.737 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 49880 CPU: 294.972, 0.00578553/step Wall: 294.972, 0.00578553/step, 0.000835688 hours remaining, 244.269531 MB of memory in use. ENERGY: 49880 2064.6464 12012.8195 13850.5483 145.3834 -239857.7179 10723.5656 84.1491 0.0000 24148.9011 -176827.7046 138.7841 -200976.6057 -176656.5706 138.9999 25.9554 60.7789 755968.1668 -3.3452 -3.2893 PRESSURE: 49920 -80.4729 143.145 123.653 63.9952 171.834 -39.4055 146.048 -1.71593 81.3268 GPRESSURE: 49920 18.6595 35.2923 109.393 -47.9007 172.27 4.32696 97.6692 -56.8894 71.7317 PRESSAVG: 49920 13.3993 22.9197 38.0533 -64.6766 72.4424 -43.6018 35.5062 -5.03698 28.2266 GPRESSAVG: 49920 15.197 20.4101 38.5767 -67.6065 72.9737 -40.7305 40.5967 -7.26071 25.8666 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 49920 CPU: 295.202, 0.00574194/step Wall: 295.202, 0.00574194/step, 0.000765592 hours remaining, 244.269531 MB of memory in use. ENERGY: 49920 2065.2022 12008.8463 13811.5197 137.4048 -239821.6456 10635.0001 84.2091 0.0000 24227.5363 -176851.9272 139.2360 -201079.4635 -176679.5389 139.0425 57.5626 87.5536 756651.0623 38.0228 38.0124 PRESSURE: 49960 -172.133 -97.1274 -89.6806 -160.49 44.4182 279.758 -61.7916 275.853 -389.161 GPRESSURE: 49960 -158.049 -43.195 -97.6647 -98.4925 59.6494 259.957 -26.7383 191.18 -326.348 PRESSAVG: 49960 -24.9747 37.9179 24.8239 -34.4396 25.5399 11.6446 56.3045 35.0298 -42.7804 GPRESSAVG: 49960 -26.6422 37.6323 21.5359 -30.6011 23.0221 16.0846 48.7236 33.5424 -38.8533 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 49960 CPU: 295.433, 0.00577964/step Wall: 295.433, 0.00577964/step, 0.000706401 hours remaining, 244.269531 MB of memory in use. ENERGY: 49960 2100.0306 12044.6347 13843.4866 160.2266 -239874.5412 10619.3050 88.7153 0.0000 24194.9614 -176823.1810 139.0488 -201018.1424 -176656.3363 139.0682 -172.2920 -141.5827 756266.5630 -14.0717 -14.1578 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 50000 WRITING COORDINATES TO RESTART FILE AT STEP 50000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 50000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 50000 44.382 139.93 151.501 123.374 79.6134 -0.0331562 144.865 -25.0256 -377.829 GPRESSURE: 50000 17.6933 24.5613 98.6541 59.6208 149.308 1.17289 44.5935 -35.5587 -322.937 PRESSAVG: 50000 -80.4308 -39.5086 35.1848 -80.065 90.037 32.5932 44.8345 10.1729 -31.1777 GPRESSAVG: 50000 -84.7008 -39.4251 29.4122 -82.9356 95.4488 28.0157 52.1318 17.5556 -32.1786 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 50000 CPU: 295.956, 0.0130857/step Wall: 295.956, 0.0130857/step, 0.00145397 hours remaining, 244.269531 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: 50000 2107.6308 11998.1853 13860.3761 146.3878 -239873.0390 10708.4421 88.9812 0.0000 24170.8180 -176792.2176 138.9100 -200963.0356 -176620.6738 139.1288 -84.6113 -51.9786 755680.8995 -7.1905 -7.1435 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50000 PRESSURE: 50040 13.3783 -79.2217 -16.5433 -61.6691 21.4688 -102.027 -46.5947 -164.258 235.884 GPRESSURE: 50040 46.4866 -46.7974 38.3714 -128.72 67.1356 -117.518 -74.707 -126.758 259.116 PRESSAVG: 50040 -39.2568 -11.2895 95.9424 -5.40634 61.8048 60.9042 79.4959 3.66997 2.63733 GPRESSAVG: 50040 -36.0174 -15.8254 102.967 -3.1101 61.2784 65.9808 77.5072 0.0474918 0.82032 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 50040 CPU: 296.328, 0.00929524/step Wall: 296.328, 0.00929524/step, 0.000929524 hours remaining, 244.269531 MB of memory in use. ENERGY: 50040 2089.7779 12091.1842 13814.4711 141.1494 -239929.8991 10729.7170 81.6921 0.0000 24183.5798 -176798.3275 138.9834 -200981.9073 -176626.7266 139.3253 90.2438 124.2460 755245.1738 8.3951 8.6937 PRESSURE: 50080 -186.767 140.606 101.32 160.163 136.678 29.9171 54.6248 -15.0709 -68.8166 GPRESSURE: 50080 -147.821 172.461 89.4727 95.7211 168.232 -47.7318 50.4855 -40.4817 -43.2648 PRESSAVG: 50080 -39.8047 7.7807 -49.1403 26.2956 34.7319 -13.949 -88.8159 -60.7078 -6.0595 GPRESSAVG: 50080 -39.8165 15.0428 -55.547 21.393 31.259 -19.8843 -91.7909 -59.0967 -2.66005 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 50080 CPU: 296.557, 0.00573503/step Wall: 296.557, 0.00573504/step, 0.000509781 hours remaining, 244.269531 MB of memory in use. ENERGY: 50080 2098.1482 12010.7892 13841.7726 135.1652 -239826.0519 10618.3698 86.4416 0.0000 24255.4275 -176779.9378 139.3963 -201035.3653 -176612.8819 139.2649 -39.6351 -7.6179 755684.8194 -3.7108 -3.7392 PRESSURE: 50120 -70.4019 -125.087 73.5216 -96.0336 45.8369 197.957 52.5341 160.489 -192.546 GPRESSURE: 50120 -20.1759 -111.233 146.776 -73.1202 29.719 171.47 64.9406 186.714 -134.036 PRESSAVG: 50120 -30.833 -4.3717 70.9406 19.6203 71.7046 94.2047 27.3279 48.6197 -30.3637 GPRESSAVG: 50120 -31.8136 -3.61243 78.1926 18.1474 76.504 90.2596 29.0523 54.6104 -35.0788 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 50120 CPU: 296.79, 0.00582319/step Wall: 296.79, 0.00582319/step, 0.000452915 hours remaining, 244.308594 MB of memory in use. ENERGY: 50120 2079.1419 12092.4264 13838.2063 138.0919 -239961.4291 10764.5891 86.7681 0.0000 24206.5880 -176755.6174 139.1156 -200962.2054 -176583.8167 139.1709 -72.3702 -41.4977 755970.7579 3.5026 3.2039 PRESSURE: 50160 -435.403 3.30209 -164.892 7.08849 -143.476 6.81564 -149.072 25.5339 -160.375 GPRESSURE: 50160 -445.187 -44.9846 -221.844 -36.6601 -74.303 -5.79647 -146.975 -12.1479 -117.223 PRESSAVG: 50160 -48.6909 -8.45681 -10.8336 11.177 44.944 73.0246 -7.7351 65.2466 -4.74858 GPRESSAVG: 50160 -46.049 -12.4993 -10.97 15.5181 42.2067 77.391 -1.75722 59.1873 -4.56702 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 50160 CPU: 297.022, 0.00579556/step Wall: 297.022, 0.00579556/step, 0.000386371 hours remaining, 244.308594 MB of memory in use. ENERGY: 50160 2115.5105 12057.5409 13826.1274 140.8718 -239813.4503 10642.8320 88.1480 0.0000 24203.8613 -176738.5584 139.0999 -200942.4197 -176569.1059 139.2654 -246.4179 -212.2378 755922.7676 -2.8318 -2.8031 PRESSURE: 50200 -126.684 -183.35 50.5526 -184.63 93.314 -118.307 32.5053 -73.739 -89.3222 GPRESSURE: 50200 -44.6658 -169.22 27.9275 -178.043 101.987 -107.908 30.4591 -118.916 -88.3164 PRESSAVG: 50200 -83.9412 -71.8867 -11.7299 -71.3813 75.3145 -17.5747 -12.2281 17.0914 17.0592 GPRESSAVG: 50200 -89.0833 -72.883 -10.7196 -73.3571 76.046 -19.1959 -21.8804 15.5322 21.3006 TIMING: 50200 CPU: 297.254, 0.00579396/step Wall: 297.254, 0.00579396/step, 0.000321887 hours remaining, 244.308594 MB of memory in use. ENERGY: 50200 2081.3262 12037.1066 13824.9190 141.3982 -239835.9842 10706.8223 86.5103 0.0000 24263.0228 -176694.8788 139.4399 -200957.9016 -176520.9875 139.3519 -40.8973 -10.3316 755555.9863 2.8108 2.7544 PRESSURE: 50240 199.889 9.16128 -153.606 7.13384 136.002 182.091 -168.492 224.169 -313.805 GPRESSURE: 50240 172.255 -56.4098 -158.768 13.7936 174.272 137.98 -196.138 294.784 -228.572 PRESSAVG: 50240 4.84454 -44.4807 4.85001 -46.8796 55.8477 27.2979 -10.9994 65.8484 -4.43233 GPRESSAVG: 50240 7.34673 -41.7262 2.12831 -44.1833 56.8985 28.3573 -13.8925 69.828 -7.43099 TIMING: 50240 CPU: 297.485, 0.00577102/step Wall: 297.485, 0.00577102/step, 0.00025649 hours remaining, 244.308594 MB of memory in use. ENERGY: 50240 2092.6571 12079.0055 13882.0418 135.4364 -240069.2344 10839.9369 80.8893 0.0000 24300.5663 -176658.7011 139.6557 -200959.2675 -176488.4244 139.5556 7.3619 39.3184 754992.2277 18.7533 18.9381 PRESSURE: 50280 221.602 -25.4703 136.874 -47.597 101.147 -57.0454 117.563 -29.929 -14.7228 GPRESSURE: 50280 274.256 -17.4385 214.202 -62.6974 164.263 -66.2327 106.977 -21.2973 -29.9988 PRESSAVG: 50280 -18.1271 -39.6557 36.6727 -52.9443 23.6672 10.7619 23.9274 39.9652 15.5382 GPRESSAVG: 50280 -15.9754 -45.2216 38.1069 -58.6863 23.3799 11.3102 30.0675 37.0553 13.4658 TIMING: 50280 CPU: 297.717, 0.00581073/step Wall: 297.717, 0.00581072/step, 0.000193691 hours remaining, 244.308594 MB of memory in use. ENERGY: 50280 2079.4843 12100.7065 13818.2309 140.0432 -239862.0638 10783.3514 86.5530 0.0000 24242.3547 -176611.3398 139.3211 -200853.6945 -176445.0131 139.5964 102.6754 136.1733 754866.8995 7.0261 6.9568 PRESSURE: 50320 84.4893 -75.6155 -22.6555 -112.816 -20.0281 80.261 -47.9517 93.7299 345.714 GPRESSURE: 50320 133.82 -67.6224 -76.6545 -128.105 22.9201 96.1188 -19.8191 -3.35245 362.786 PRESSAVG: 50320 32.1126 13.1565 42.3966 -17.3545 38.7605 14.7301 21.0478 30.7698 16.223 GPRESSAVG: 50320 32.2033 21.701 41.1709 -12.8344 36.0015 15.5617 16.0477 32.2952 19.8718 TIMING: 50320 CPU: 297.95, 0.00582139/step Wall: 297.95, 0.00582139/step, 0.000129364 hours remaining, 244.308594 MB of memory in use. ENERGY: 50320 2090.0667 12137.9127 13821.2806 126.4886 -239953.6501 10758.7204 87.8442 0.0000 24337.0463 -176594.2905 139.8653 -200931.3369 -176427.1039 139.6917 136.7252 173.1752 754735.1645 29.0320 29.3589 PRESSURE: 50360 -45.3068 140.229 -25.2435 105.06 -38.667 38.3618 -81.7097 24.9429 90.0469 GPRESSURE: 50360 -25.6672 124.125 -15.7433 86.6633 66.7236 48.3649 -96.5726 81.0189 61.5773 PRESSAVG: 50360 -2.45476 30.4141 -21.6465 -5.08865 -28.36 64.0543 -62.2935 72.0226 8.63992 GPRESSAVG: 50360 -10.278 27.7836 -22.371 -6.44861 -23.9771 62.8733 -57.7827 75.3656 11.9829 TIMING: 50360 CPU: 298.184, 0.00583632/step Wall: 298.184, 0.00583632/step, 6.4848e-05 hours remaining, 244.308594 MB of memory in use. ENERGY: 50360 2071.5672 12162.3925 13809.1281 140.2808 -239877.0620 10742.0481 81.6569 0.0000 24288.6486 -176581.3398 139.5872 -200869.9883 -176406.8255 139.9291 2.0243 34.2112 755552.5729 -7.3916 -7.4241 PRESSURE: 50400 -229.03 27.657 110.018 -18.1732 -281.97 121.914 64.0151 75.6499 -393.319 GPRESSURE: 50400 -169.452 58.281 53.1978 -19.233 -260.968 135.155 53.6119 54.3449 -388.161 PRESSAVG: 50400 18.3031 12.3959 108.589 -27.7248 19.8039 62.6477 50.8934 32.368 -18.48 GPRESSAVG: 50400 24.2271 17.4181 110.251 -26.2746 13.3202 64.5331 54.0946 27.1172 -16.9655 TIMING: 50400 CPU: 298.413, 0.00573244/step Wall: 298.413, 0.00573244/step, 0 hours remaining, 244.308594 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: 50400 2128.2180 12174.0518 13844.6818 146.3967 -239825.7999 10508.0501 83.6680 0.0000 24349.4831 -176591.2504 139.9368 -200940.7335 -176426.9117 139.8440 -301.4398 -272.8603 756168.9337 6.5423 6.8606 TCL: Setting parameter langevintemp to 143 TCL: Setting parameter langevinpistontemp to 143 TCL: Running for 600 steps PRESSURE: 50400 -227.462 25.9208 109.806 -19.9094 -280.958 122.03 63.8033 75.7655 -396.958 GPRESSURE: 50400 -169.941 58.2212 52.9792 -19.2929 -261.648 135.251 53.3937 54.4407 -388.505 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 50400 2128.2180 12174.0518 13844.6818 146.3967 -239825.7999 10508.0502 83.6680 0.0000 24348.8609 -176591.8724 139.9332 -200940.7333 -176419.3900 139.9332 -301.7929 -273.3649 756168.9337 -301.7929 -273.3649 PRESSURE: 50440 -70.293 89.1401 -118.557 64.5481 -137.46 284.406 -127.488 179.214 -46.5218 GPRESSURE: 50440 -35.4634 91.8576 -110.42 -0.775922 -69.5871 280.497 -52.1364 112.43 -52.4548 PRESSAVG: 50440 -12.7852 44.1365 33.263 9.46943 -52.796 131.717 6.02084 47.0301 -5.25989 GPRESSAVG: 50440 -11.6969 39.4443 33.5536 6.74741 -49.8467 128.116 5.35426 49.2503 -9.21749 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 50440 CPU: 298.654, 0.00570094/step Wall: 298.654, 0.00570094/step, 0.000886813 hours remaining, 244.140625 MB of memory in use. ENERGY: 50440 2064.5830 12109.4763 13869.4029 146.7076 -239826.7130 10558.5802 90.8030 0.0000 24445.3255 -176541.8344 140.4876 -200987.1599 -176367.3685 139.8277 -84.7582 -52.5018 755803.4928 -23.6137 -23.5870 PRESSURE: 50480 -44.1462 -72.592 -18.6496 -103.651 -34.5886 -19.9512 -23.3504 -100.139 116.722 GPRESSURE: 50480 29.0008 -70.7611 16.8619 -52.6072 -10.942 -31.5699 -74.5097 -108.756 106.208 PRESSAVG: 50480 -68.6573 13.5246 3.2917 -13.9878 71.175 141.045 -1.55401 49.8917 19.5702 GPRESSAVG: 50480 -67.8993 18.2643 1.44203 -15.1009 72.2954 141.82 -5.22359 47.5491 18.4781 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 50480 CPU: 298.881, 0.00568204/step Wall: 298.881, 0.00568204/step, 0.000820739 hours remaining, 244.140625 MB of memory in use. ENERGY: 50480 2091.3832 12186.5590 13840.0379 146.7660 -239792.6604 10517.1277 90.2068 0.0000 24416.3921 -176504.1877 140.3213 -200920.5798 -176332.7441 139.9872 12.6623 41.4223 755507.9463 7.3626 7.6247 PRESSURE: 50520 -298.527 67.8486 -161.486 35.2763 -135.382 -96.7697 -129.511 -169.019 -140.5 GPRESSURE: 50520 -231.861 23.7086 -123.866 10.6541 -125.432 -157.179 -217.905 -71.0923 -118.46 PRESSAVG: 50520 -19.811 -16.1387 -44.1652 -47.4714 41.3597 28.7447 -28.8683 -44.6938 -8.92357 GPRESSAVG: 50520 -24.8955 -27.9045 -46.4542 -42.0275 42.2707 24.8255 -24.1274 -40.3147 -5.63458 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 50520 CPU: 299.106, 0.00563384/step Wall: 299.106, 0.00563385/step, 0.000751179 hours remaining, 244.140625 MB of memory in use. ENERGY: 50520 2109.7310 12122.2384 13848.4298 145.0797 -239391.6958 10188.4652 86.6403 0.0000 24408.4231 -176482.6884 140.2755 -200891.1115 -176311.3790 140.0059 -191.4695 -158.5842 756350.9452 4.2084 3.9135 PRESSURE: 50560 41.5085 -35.0523 153.824 -54.2475 -26.0808 -26.9191 187.567 -95.6518 -56.3642 GPRESSURE: 50560 92.5803 26.6417 190.074 -30.3613 -11.2856 -26.7669 132.925 -111.362 -41.6865 PRESSAVG: 50560 21.854 10.1158 62.512 -17.5652 -30.6039 10.8562 92.6923 -67.2239 26.529 GPRESSAVG: 50560 25.5041 18.4207 66.3995 -19.959 -29.6859 12.206 86.9707 -65.6186 21.7641 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 50560 CPU: 299.334, 0.00568843/step Wall: 299.334, 0.00568843/step, 0.000695253 hours remaining, 244.140625 MB of memory in use. ENERGY: 50560 2089.9748 12121.7034 13841.9896 150.7311 -239654.5949 10544.7090 87.7725 0.0000 24389.1031 -176428.6114 140.1645 -200817.7145 -176258.7585 140.1722 -13.6455 13.2027 755517.3276 5.9264 5.8608 PRESSURE: 50600 -267.607 60.9953 -230.686 63.8887 -265.65 -9.28711 -160.609 -53.7612 94.2039 GPRESSURE: 50600 -278.357 3.82299 -154.696 92.6228 -150.205 -47.4689 -81.0599 -31.8571 82.1224 PRESSAVG: 50600 -33.0483 45.0588 -47.073 35.781 29.8724 26.414 9.26439 -29.5925 -7.11115 GPRESSAVG: 50600 -35.7134 36.4648 -51.3633 35.1459 28.0239 28.9457 14.0308 -28.6146 -2.24494 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 50600 CPU: 299.563, 0.00573425/step Wall: 299.563, 0.00573425/step, 0.000637139 hours remaining, 244.265625 MB of memory in use. ENERGY: 50600 2167.7200 12153.1843 13834.9058 132.1525 -239712.6605 10514.1190 88.4698 0.0000 24441.1926 -176380.9166 140.4639 -200822.1092 -176209.6487 140.2987 -146.3511 -115.4798 756052.0001 -3.4290 -3.3115 PRESSURE: 50640 330.742 -46.4631 142.753 5.93595 -77.8252 -83.3436 178.246 -65.9982 -41.6261 GPRESSURE: 50640 355.727 -45.2036 123.499 106.909 -44.9537 -37.4425 94.807 -117.514 -13.758 PRESSAVG: 50640 -20.4765 -53.7742 15.9222 -23.0693 -2.21584 -55.4664 71.8243 -66.9201 -22.9114 GPRESSAVG: 50640 -20.659 -43.8346 17.6452 -23.3523 1.04582 -53.9034 71.4548 -75.3352 -27.3153 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 50640 CPU: 299.79, 0.00567017/step Wall: 299.79, 0.00567017/step, 0.000567017 hours remaining, 244.265625 MB of memory in use. ENERGY: 50640 2106.2521 12193.0645 13867.1195 145.5375 -240235.1863 11051.7109 81.8279 0.0000 24433.8025 -176355.8715 140.4214 -200789.6740 -176183.8026 140.5378 70.4303 99.0052 754628.9608 -15.2012 -15.6428 PRESSURE: 50680 -89.5769 14.9396 -155.33 61.6098 -132.031 -170.742 -174.184 -136.155 142.778 GPRESSURE: 50680 -95.2277 -4.48091 -133.096 -39.8065 -113.97 -197.739 -195.212 -98.8466 221.571 PRESSAVG: 50680 57.0325 -36.8385 25.5649 19.4229 -27.0727 -44.6811 30.996 -14.9128 -5.41525 GPRESSAVG: 50680 55.3632 -40.9907 29.9018 15.2055 -28.8897 -49.8453 29.0031 -9.0369 -2.67869 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 50680 CPU: 300.017, 0.00567389/step Wall: 300.017, 0.00567389/step, 0.000504346 hours remaining, 244.308594 MB of memory in use. ENERGY: 50680 2118.0338 12193.4688 13853.0352 143.1465 -239731.7913 10585.8653 81.9148 0.0000 24400.4138 -176355.9131 140.2295 -200756.3269 -176185.2135 140.5247 -26.2769 4.1244 756005.0503 8.1815 7.9316 PRESSURE: 50720 11.4229 -37.987 248.704 -43.3494 55.0509 89.7973 205.064 128.371 71.0571 GPRESSURE: 50720 46.5815 -85.4108 205.482 -13.632 88.6191 71.3117 171.965 6.39362 93.473 PRESSAVG: 50720 -6.51176 -30.3211 60.6628 -12.2605 -22.1156 -69.7598 27.4889 -24.9865 1.4071 GPRESSAVG: 50720 -3.18034 -27.8946 52.5042 -12.3556 -24.1025 -65.7168 28.5093 -30.3638 -0.0887578 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 50720 CPU: 300.247, 0.00575108/step Wall: 300.247, 0.00575108/step, 0.000447306 hours remaining, 244.308594 MB of memory in use. ENERGY: 50720 2107.4674 12136.3137 13860.8835 140.7587 -239919.2237 10732.1313 83.7932 0.0000 24540.0015 -176317.8743 141.0317 -200857.8759 -176137.6071 140.6686 45.8436 76.2245 755139.7018 -9.0734 -9.1239 PRESSURE: 50760 -36.1371 28.4297 61.6472 -15.0275 -211.101 62.9864 23.8609 100.648 -122.327 GPRESSURE: 50760 -30.9672 -27.9501 1.40048 74.2881 -137.766 95.715 21.9697 105.845 -124.222 PRESSAVG: 50760 -26.0812 52.589 76.4306 21.8293 -14.4128 -16.6554 33.5172 23.8012 -9.25659 GPRESSAVG: 50760 -27.2833 44.3033 80.0021 27.1279 -10.5764 -17.8504 32.8837 26.5359 -11.1377 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 50760 CPU: 300.477, 0.00575194/step Wall: 300.477, 0.00575194/step, 0.000383463 hours remaining, 244.308594 MB of memory in use. ENERGY: 50760 2126.0677 12211.8664 13856.5887 140.8278 -239638.2575 10508.4691 81.0380 0.0000 24487.4021 -176225.9978 140.7294 -200713.3998 -176049.2286 140.6706 -123.1886 -97.6517 755087.8236 -16.5835 -16.3325 PRESSURE: 50800 -131.991 41.3102 -109.994 -2.18207 -259.737 158.656 -98.2079 142.912 -137.973 GPRESSURE: 50800 -113.222 97.3331 -62.8088 -63.5485 -220.691 144.036 -104.041 92.3246 -105.131 PRESSAVG: 50800 -14.0791 36.7971 -6.74411 -12.0113 -19.9255 -12.1402 -16.8155 2.27212 -10.0158 GPRESSAVG: 50800 -15.775 40.1335 -3.48656 -8.37205 -19.3373 -11.4051 -14.204 2.64906 -8.89868 TIMING: 50800 CPU: 300.712, 0.00586795/step Wall: 300.712, 0.00586795/step, 0.000325997 hours remaining, 244.265625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 50800 2198.9656 12147.3068 13866.5219 143.1016 -239406.8675 10318.3193 84.8145 0.0000 24505.7089 -176142.1288 140.8346 -200647.8377 -175970.0052 140.8250 -176.5672 -146.3480 755255.2206 -14.6735 -14.6703 PRESSURE: 50840 -91.0944 -81.9747 -144.46 -97.1842 -177.823 -140.766 -110.785 -175.272 350.735 GPRESSURE: 50840 -27.3789 -118.31 -203.28 -107.87 -134.092 -137.194 -84.2645 -152.573 349.061 PRESSAVG: 50840 -12.3685 -5.96416 -37.1242 -38.259 6.91212 -9.48941 -15.0462 -37.5959 6.90165 GPRESSAVG: 50840 -7.36653 -1.23234 -33.6933 -45.4831 -0.988062 -7.43232 -18.1561 -36.4499 9.25831 TIMING: 50840 CPU: 300.942, 0.00576521/step Wall: 300.942, 0.00576521/step, 0.000256232 hours remaining, 244.308594 MB of memory in use. ENERGY: 50840 2115.4928 12202.9169 13885.5449 137.7056 -239581.3972 10558.3497 90.9074 0.0000 24423.7382 -176166.7417 140.3636 -200590.4799 -175994.9999 140.8693 27.2725 62.5301 754720.6875 0.4817 0.3012 PRESSURE: 50880 -34.9004 44.2599 40.5109 24.348 71.7774 -55.0322 33.5838 -51.6467 -137.418 GPRESSURE: 50880 -20.527 67.2827 36.8944 107.729 123.71 -84.8453 81.7885 -76.5342 -108.075 PRESSAVG: 50880 -43.4731 -35.0675 4.48962 -43.2182 73.244 -117.882 25.6558 -132.316 10.0733 GPRESSAVG: 50880 -45.2934 -35.0161 -3.57507 -38.4487 76.6089 -122.679 30.5784 -131.103 8.74701 TIMING: 50880 CPU: 301.172, 0.00573399/step Wall: 301.172, 0.00573399/step, 0.000191133 hours remaining, 244.308594 MB of memory in use. ENERGY: 50880 2051.1294 12266.5790 13932.3598 149.0832 -239514.5068 10388.6137 86.0072 0.0000 24454.8113 -176185.9231 140.5421 -200640.7344 -176007.9476 140.9150 -33.5135 -1.6306 755213.2126 13.2814 13.3542 PRESSURE: 50920 -107.301 -131.034 147.743 -154.705 17.3308 -219.568 91.5078 -117.174 -136.435 GPRESSURE: 50920 -69.811 -182.724 129.858 -111.344 40.6527 -187.771 101.009 -115.845 -109.272 PRESSAVG: 50920 11.6496 38.271 57.2583 14.4879 -52.3915 -157.101 21.2615 -113.468 0.300436 GPRESSAVG: 50920 10.1607 35.28 67.9452 10.1516 -47.6755 -150.335 16.189 -112.639 -2.27026 TIMING: 50920 CPU: 301.401, 0.00572362/step Wall: 301.401, 0.00572363/step, 0.000127192 hours remaining, 244.308594 MB of memory in use. ENERGY: 50920 2103.0137 12216.9044 13875.7410 142.7213 -239617.4761 10499.5019 83.3357 0.0000 24564.0108 -176132.2472 141.1697 -200696.2580 -175957.9785 140.9305 -75.4684 -46.1433 754808.6328 -13.4805 -13.2617 PRESSURE: 50960 361.478 27.5981 -73.4001 25.7327 -121.351 -72.3239 -140.394 36.3948 -0.785942 GPRESSURE: 50960 387.157 33.361 -70.4569 94.7365 -71.0591 -76.1768 -113.978 71.7697 22.8256 PRESSAVG: 50960 12.7151 -21.4653 75.4631 -32.9094 -3.86546 -30.6782 5.76014 81.7347 13.4586 GPRESSAVG: 50960 13.0059 -21.2601 63.7195 -31.9265 -5.06839 -35.7822 9.96871 79.2405 15.3045 TIMING: 50960 CPU: 301.63, 0.00574361/step Wall: 301.63, 0.00574361/step, 6.38179e-05 hours remaining, 244.308594 MB of memory in use. ENERGY: 50960 2111.0310 12175.4303 13932.3843 137.5150 -239866.7260 10668.7053 88.5999 0.0000 24620.5501 -176132.5100 141.4946 -200753.0602 -175961.5875 141.2750 79.7801 112.9745 753923.3333 7.4361 7.7473 PRESSURE: 51000 -96.7839 52.2078 121.482 61.3692 -109.809 -29.8544 73.3746 57.3018 -355.319 GPRESSURE: 51000 -83.7638 16.2113 99.1636 76.0742 -105.512 0.675188 113.63 113.367 -280.68 PRESSAVG: 51000 68.6395 8.12138 83.2754 8.94933 -59.8444 -37.7268 32.0149 60.3441 -16.9677 GPRESSAVG: 51000 69.6015 9.87652 84.3404 7.92251 -64.6222 -37.7987 27.2431 56.666 -14.0489 TIMING: 51000 CPU: 301.862, 0.00579711/step Wall: 301.862, 0.00579711/step, 0 hours remaining, 244.308594 MB of memory in use. ENERGY: 51000 2143.0082 12172.6291 13891.7418 139.1332 -239554.6341 10486.5216 87.9050 0.0000 24447.0817 -176186.6136 140.4977 -200633.6952 -176013.7966 140.8537 -187.3042 -156.6519 754579.5275 -2.7242 -3.0232 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 51000 WRITING COORDINATES TO RESTART FILE AT STEP 51000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 51000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 144 TCL: Setting parameter langevinpistontemp to 144 TCL: Running for 600 steps PRESSURE: 51000 -98.7785 53.0748 121.438 62.2361 -111.869 -29.1929 73.3307 57.9629 -354.92 GPRESSURE: 51000 -83.7698 16.1099 99.0001 75.9726 -106.015 0.736269 113.467 113.428 -280.556 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 51000 2143.0082 12172.6291 13891.7418 139.1332 -239554.6343 10486.5216 87.9050 0.0000 24446.4535 -176187.2419 140.4941 -200633.6954 -176013.4343 140.4941 -188.5226 -156.7801 754579.5275 -188.5226 -156.7801 PRESSURE: 51040 49.6074 -32.8487 -22.2773 4.60689 -90.1786 26.6902 -32.2637 32.3105 -134.568 GPRESSURE: 51040 41.7857 -6.52796 -14.7683 -15.7427 19.0669 103.616 -43.7074 -25.5024 -140.08 PRESSAVG: 51040 -13.982 -31.5878 5.02725 -1.75312 -35.7216 -12.6289 -22.7814 26.788 -40.3343 GPRESSAVG: 51040 -16.5 -37.2355 7.98998 5.85079 -31.2883 -9.477 -20.8444 33.3425 -42.1559 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51040 CPU: 302.522, 0.00574311/step Wall: 302.522, 0.00574311/step, 0.000893372 hours remaining, 244.312500 MB of memory in use. ENERGY: 51040 2144.7502 12189.1631 13887.8800 145.4705 -239618.0808 10461.7882 84.2056 0.0000 24558.1831 -176146.6402 141.1362 -200704.8233 -175968.3084 140.9380 -58.3798 -26.4092 754217.8105 -30.0126 -29.9814 PRESSURE: 51080 -2.49701 -52.4764 92.2074 -50.3653 350.776 156.949 81.7375 82.045 -5.23823 GPRESSURE: 51080 67.8011 -97.495 101.524 -5.02604 370.925 114.789 71.2022 64.3676 -8.59967 PRESSAVG: 51080 -31.4929 -53.838 37.6872 -31.3664 16.5038 -11.4011 35.6451 -43.9892 13.1797 GPRESSAVG: 51080 -31.7172 -46.5036 37.0167 -39.9608 17.3863 -17.1808 34.2068 -47.7103 12.4834 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51080 CPU: 302.755, 0.00580576/step Wall: 302.755, 0.00580576/step, 0.00083861 hours remaining, 244.312500 MB of memory in use. ENERGY: 51080 2097.9099 12215.4896 13894.0365 139.2559 -239463.2585 10390.9130 81.2404 0.0000 24524.4403 -176119.9728 140.9423 -200644.4131 -175943.4606 141.1938 114.3468 143.3754 754271.6254 -0.6032 -0.6158 PRESSURE: 51120 11.0342 -35.3717 219.205 -57.3123 84.4498 231.396 178.06 154.012 54.5101 GPRESSURE: 51120 41.2333 -60.4887 172.843 -18.7654 187.269 238.555 180.695 162.672 16.9458 PRESSAVG: 51120 -78.8455 31.6355 -1.18303 18.0704 86.3025 111.693 -29.8735 28.2286 26.1027 GPRESSAVG: 51120 -78.4349 26.1424 0.890642 25.4029 87.3471 116.076 -28.57 28.0775 24.7786 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51120 CPU: 302.987, 0.0058173/step Wall: 302.987, 0.0058173/step, 0.00077564 hours remaining, 244.312500 MB of memory in use. ENERGY: 51120 2121.8872 12137.2450 13843.2127 151.2746 -239626.6713 10557.2304 86.4279 0.0000 24616.3997 -176112.9938 141.4708 -200729.3935 -175936.9566 141.1589 49.9980 81.8161 754067.5564 11.1866 11.2303 PRESSURE: 51160 -62.4672 190.091 204.939 159.528 -97.2007 217.314 170.241 129.307 1.60857 GPRESSURE: 51160 26.1624 92.5412 217.215 119.171 -145.138 237.93 122.075 117.537 63.0393 PRESSAVG: 51160 -84.143 27.2635 144.391 -1.39887 98.159 106.595 106.212 24.0597 1.40824 GPRESSAVG: 51160 -83.73 28.9196 145.511 -7.28409 95.231 107.011 106.203 26.6132 3.59319 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51160 CPU: 303.221, 0.00583485/step Wall: 303.221, 0.00583485/step, 0.000713148 hours remaining, 244.312500 MB of memory in use. ENERGY: 51160 2149.4262 12224.4939 13873.1933 137.4005 -239443.4314 10357.9305 88.8507 0.0000 24558.4421 -176053.6941 141.1377 -200612.1362 -175881.1735 141.3286 -52.6864 -18.6454 754223.7345 5.1414 5.0314 PRESSURE: 51200 -141.518 95.5641 -104.415 111.405 -31.8261 62.0962 -89.891 18.3587 -30.4333 GPRESSURE: 51200 -168.469 40.6256 -142.288 100.351 74.9858 7.53543 -91.351 -8.97257 -18.5608 PRESSAVG: 51200 -29.1665 8.5886 2.6265 0.770498 69.1398 142.871 -9.18931 66.1511 -2.38281 GPRESSAVG: 51200 -28.9184 6.33172 3.71371 8.12331 71.154 142.078 -5.89643 64.2093 -5.00542 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51200 CPU: 303.451, 0.00576851/step Wall: 303.451, 0.00576851/step, 0.000640946 hours remaining, 244.312500 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: 51200 2146.7863 12199.9343 13848.5384 142.6287 -239466.5168 10354.3332 84.8913 0.0000 24638.2610 -176051.1435 141.5964 -200689.4046 -175877.1448 141.4788 -67.9256 -37.3481 754326.5824 12.5302 12.4100 PRESSURE: 51240 -340.885 -79.5615 49.7672 -47.1598 -289.889 -188.951 63.144 -150.473 -171.665 GPRESSURE: 51240 -304.308 -34.994 101.357 -46.4727 -269.801 -134.212 2.84719 -236.801 -148.441 PRESSAVG: 51240 -31.0529 25.0226 -61.8966 47.3723 -17.6186 -5.20256 -39.5088 -6.17319 -30.3542 GPRESSAVG: 51240 -34.7564 31.5974 -62.6508 36.4144 -15.6575 -1.00955 -43.4451 -5.85357 -28.0977 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51240 CPU: 303.681, 0.00573458/step Wall: 303.681, 0.00573458/step, 0.000573458 hours remaining, 244.312500 MB of memory in use. ENERGY: 51240 2136.4677 12186.0684 13847.4165 134.6547 -239182.8612 10202.8842 83.0483 0.0000 24632.4845 -175959.8370 141.5632 -200592.3215 -175785.7336 141.5547 -267.4796 -240.8498 755473.9484 -26.3419 -26.1705 PRESSURE: 51280 51.8249 70.5988 -75.8816 53.0872 98.1732 -148.452 -37.5111 -73.7204 -30.6471 GPRESSURE: 51280 79.9273 114.288 -60.804 16.498 141.248 -209.015 99.047 -55.5579 1.0346 PRESSAVG: 51280 35.0821 15.115 -3.68484 29.8049 29.9273 -72.9517 17.3314 -5.29434 12.8607 GPRESSAVG: 51280 40.4976 7.77594 -6.14111 35.33 21.5902 -74.1386 19.8741 -8.94279 15.3115 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51280 CPU: 303.911, 0.00575872/step Wall: 303.911, 0.00575872/step, 0.000511886 hours remaining, 244.312500 MB of memory in use. ENERGY: 51280 2150.9067 12255.0058 13878.2643 138.2290 -239775.6906 10848.9229 83.4067 0.0000 24503.4051 -175917.5501 140.8214 -200420.9552 -175749.0404 141.5510 39.7836 74.0699 754038.8866 25.9567 25.7997 PRESSURE: 51320 -127.97 53.5395 -30.5642 -20.5967 4.62301 -51.0483 -1.63713 -29.6902 -169.808 GPRESSURE: 51320 -46.902 -1.78643 -77.1659 -24.6919 36.7888 -61.6803 10.1195 41.4482 -175.217 PRESSAVG: 51320 -75.8923 71.1898 -20.1235 17.6802 66.8279 -77.7463 24.1445 -14.9877 2.7023 GPRESSAVG: 51320 -77.7698 77.2759 -19.1583 13.3767 74.4728 -84.077 22.2375 -9.80562 -2.05303 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51320 CPU: 304.143, 0.00579911/step Wall: 304.143, 0.00579911/step, 0.000451042 hours remaining, 244.312500 MB of memory in use. ENERGY: 51320 2147.3728 12169.8353 13891.4589 142.5050 -239393.8198 10408.0837 85.4660 0.0000 24623.8917 -175925.2064 141.5138 -200549.0981 -175748.9382 141.5983 -97.7185 -61.7767 755114.4607 -2.1207 -1.7833 PRESSURE: 51360 -27.6481 -126.881 13.9971 -221.226 2.05905 -41.5564 7.71272 -98.7146 -184.159 GPRESSURE: 51360 0.191267 -80.4621 22.8976 -186.735 9.30071 -44.9069 42.4104 -85.2604 -125.828 PRESSAVG: 51360 -77.7517 2.7232 74.4249 -82.1423 43.3299 -33.957 84.1162 -69.2832 4.71307 GPRESSAVG: 51360 -74.7426 -8.27608 70.7133 -74.8686 38.7138 -27.881 91.2516 -75.3998 5.31608 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51360 CPU: 304.375, 0.00580864/step Wall: 304.375, 0.00580864/step, 0.000387243 hours remaining, 244.312500 MB of memory in use. ENERGY: 51360 2118.9831 12189.1864 13863.3673 138.8929 -239501.0438 10499.0145 84.9805 0.0000 24696.2582 -175910.3609 141.9297 -200606.6192 -175730.0259 141.5701 -69.9162 -38.7785 754861.5904 -9.9029 -10.2376 PRESSURE: 51400 -258.731 63.1436 -14.3446 -23.6246 -162.767 26.4556 17.6561 -46.4236 228.288 GPRESSURE: 51400 -236.563 98.4021 76.0157 -128.774 -122.148 30.4876 -33.3429 -117.587 260.792 PRESSAVG: 51400 -33.4164 -1.11109 -30.9968 -92.1627 51.8805 5.24152 -22.9671 -65.7236 -41.951 GPRESSAVG: 51400 -38.7899 6.33209 -24.3735 -97.6227 54.526 5.67069 -31.649 -65.3122 -39.0633 TIMING: 51400 CPU: 304.608, 0.00581685/step Wall: 304.608, 0.00581685/step, 0.000323158 hours remaining, 244.269531 MB of memory in use. ENERGY: 51400 2160.8207 12125.6647 13882.1035 144.8688 -239346.8177 10420.2829 82.4355 0.0000 24660.3491 -175870.2925 141.7234 -200530.6416 -175695.6435 141.6890 -64.4033 -32.6397 754254.3940 -7.8290 -7.7757 PRESSURE: 51440 -31.9635 -41.6915 -56.3378 -106.668 96.6044 61.7201 -21.4713 15.0251 -302.809 GPRESSURE: 51440 16.6676 -6.28164 -68.0507 -76.0132 116.156 56.3864 -55.8215 0.134589 -263.84 PRESSAVG: 51440 -60.2058 -23.9346 21.724 -101.14 43.5548 59.5339 57.2372 4.04086 -11.5586 GPRESSAVG: 51440 -53.1116 -22.6954 18.5699 -99.2309 37.6674 51.8988 56.1728 5.93667 -12.7306 TIMING: 51440 CPU: 304.838, 0.00575375/step Wall: 304.838, 0.00575375/step, 0.000255722 hours remaining, 244.312500 MB of memory in use. ENERGY: 51440 2162.2360 12157.6089 13892.7074 144.5478 -239401.7856 10283.8280 83.6509 0.0000 24822.4971 -175854.7096 142.6552 -200677.2066 -175676.9317 141.8831 -79.3894 -43.6720 755149.2508 -9.4032 -9.3916 PRESSURE: 51480 124.328 -66.2695 -24.2955 -98.5174 300.317 -69.8357 -17.3729 -63.4769 280.003 GPRESSURE: 51480 116.956 -109.333 3.18064 -52.241 392.582 -52.0188 -59.8943 -49.1966 299.423 PRESSAVG: 51480 -65.5992 -60.5581 -48.38 -110.865 49.868 -6.32525 -24.6869 -33.6901 -17.6638 GPRESSAVG: 51480 -72.0838 -57.1887 -47.5298 -116.652 56.1713 1.65472 -19.7761 -35.6428 -17.3067 TIMING: 51480 CPU: 305.071, 0.00580567/step Wall: 305.071, 0.00580566/step, 0.000193522 hours remaining, 244.312500 MB of memory in use. ENERGY: 51480 2106.7219 12219.0768 13895.0870 141.3827 -239759.4222 10717.8265 84.5732 0.0000 24756.2069 -175838.5474 142.2743 -200594.7542 -175661.8027 142.0779 234.8828 269.6534 754703.9754 -11.1317 -11.0730 PRESSURE: 51520 41.9245 4.2466 32.3009 -8.8631 -5.65716 61.9985 16.2027 72.4787 142.367 GPRESSURE: 51520 46.7031 -13.6688 -10.9832 -15.1799 -3.14157 38.1493 -33.3902 -12.5324 236.598 PRESSAVG: 51520 -6.32534 -30.8106 -69.6942 -52.8908 56.1042 -16.0575 -67.683 -0.680095 -3.79175 GPRESSAVG: 51520 -5.02529 -35.4065 -69.5924 -46.3355 51.926 -19.5345 -71.3462 4.11921 -2.49078 TIMING: 51520 CPU: 305.305, 0.00586172/step Wall: 305.305, 0.00586172/step, 0.00013026 hours remaining, 244.320312 MB of memory in use. ENERGY: 51520 2097.9191 12267.0741 13851.6232 136.2496 -239545.9518 10572.2126 84.6175 0.0000 24685.8436 -175850.4121 141.8699 -200536.2557 -175674.7114 141.8703 59.5448 93.3866 754974.3500 15.3290 14.8033 PRESSURE: 51560 -0.429702 42.1693 -83.677 71.7277 102.666 -106.441 -119.422 -99.2472 -368.207 GPRESSURE: 51560 -67.4853 39.0971 -18.5297 25.118 182.497 -59.003 -90.3696 -153.818 -285.709 PRESSAVG: 51560 -21.6805 -21.7421 -19.0622 -12.1194 29.3382 -26.5979 -47.4679 -18.1569 -24.1456 GPRESSAVG: 51560 -21.9382 -18.1556 -21.7358 -19.0792 31.0234 -28.2546 -42.129 -16.7295 -24.0202 TIMING: 51560 CPU: 305.535, 0.00575886/step Wall: 305.535, 0.00575886/step, 6.39873e-05 hours remaining, 244.312500 MB of memory in use. ENERGY: 51560 2166.0069 12270.8172 13876.7759 146.7971 -239668.6644 10624.8354 83.1063 0.0000 24664.2316 -175836.0940 141.7457 -200500.3255 -175661.0408 141.9813 -88.6572 -56.8990 754316.0569 -5.4960 -4.9783 PRESSURE: 51600 -94.4588 35.3794 -18.3309 71.0801 110.784 -29.8571 -56.3228 -53.7084 180.096 GPRESSURE: 51600 -9.43923 -6.5304 3.72746 16.2673 95.258 18.8216 -73.0168 -182.688 203.397 PRESSAVG: 51600 -77.063 -61.5778 -16.6911 -28.8092 86.6434 28.5241 -54.6054 21.2228 23.1612 GPRESSAVG: 51600 -79.6276 -63.319 -18.3037 -19.1769 86.02 28.9315 -55.88 13.3877 24.3697 TIMING: 51600 CPU: 305.766, 0.00577359/step Wall: 305.766, 0.00577359/step, 0 hours remaining, 244.312500 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: 51600 2090.3728 12214.6075 13882.6385 146.3566 -239437.7384 10483.5980 88.5148 0.0000 24706.6044 -175825.0458 141.9892 -200531.6502 -175645.6074 141.8932 65.4738 96.4054 754915.2812 10.9138 10.2540 TCL: Setting parameter langevintemp to 145 TCL: Setting parameter langevinpistontemp to 145 TCL: Running for 600 steps PRESSURE: 51600 -95.3081 32.6299 -19.2875 68.3305 110.948 -29.3641 -57.2794 -53.2156 178.293 GPRESSURE: 51600 -9.5325 -6.42666 3.69582 16.3709 95.0943 18.7323 -73.0486 -182.777 203.573 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 51600 2090.3728 12214.6075 13882.6385 146.3566 -239437.7375 10483.5980 88.5148 0.0000 24705.9721 -175825.6773 141.9856 -200531.6494 -175647.6337 141.9856 64.6446 96.3782 754915.2812 64.6446 96.3782 PRESSURE: 51640 43.754 -112.711 149.551 -86.7029 25.9787 -70.7802 138.443 -94.2655 -204.363 GPRESSURE: 51640 -6.39407 -19.999 123.697 -139.316 142.13 -14.3573 107.028 -99.1444 -176.253 PRESSAVG: 51640 -30.4431 -31.6289 21.9529 11.1416 87.0369 3.63189 -7.36278 -24.6081 -13.9635 GPRESSAVG: 51640 -25.0844 -31.397 27.7515 9.84465 82.9666 0.720774 -11.4577 -22.7627 -14.2162 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51640 CPU: 306.01, 0.00578654/step Wall: 306.01, 0.00578653/step, 0.000900128 hours remaining, 244.312500 MB of memory in use. ENERGY: 51640 2133.2651 12298.6962 13875.7793 133.6248 -239576.8907 10506.4065 81.4893 0.0000 24725.6741 -175821.9554 142.0988 -200547.6295 -175650.4663 142.1004 -44.8767 -13.5057 754659.7337 14.2101 14.5554 PRESSURE: 51680 -137.164 -16.6823 -2.28277 -30.3947 -8.63759 -0.025788 23.4661 -4.96262 -190.217 GPRESSURE: 51680 -77.3803 -82.0974 29.8343 -37.211 -31.8704 -12.3773 69.3948 -24.8466 -139.376 PRESSAVG: 51680 -17.6571 9.38519 -51.9962 10.6672 -4.54801 52.6858 -42.7537 35.3148 18.6191 GPRESSAVG: 51680 -20.9811 10.7811 -53.3017 5.472 0.651255 58.0689 -40.7603 37.4271 15.7467 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51680 CPU: 306.24, 0.0057437/step Wall: 306.24, 0.00574369/step, 0.000829644 hours remaining, 244.312500 MB of memory in use. ENERGY: 51680 2142.1264 12267.7099 13908.2959 142.3502 -239538.2305 10452.4227 81.0093 0.0000 24721.1635 -175823.1526 142.0729 -200544.3161 -175644.8192 142.0555 -112.0061 -82.8755 755263.5972 -1.1953 -1.5277 PRESSURE: 51720 -219.991 -72.1758 -135.913 -104.997 -77.2349 -48.8367 -29.9885 -43.6255 178.286 GPRESSURE: 51720 -219.821 -89.0386 -148.767 -51.8962 -0.896397 -75.4413 -59.0345 -75.9909 196.425 PRESSAVG: 51720 -40.0818 -28.1578 -118.917 -49.876 25.6908 -34.2588 -53.5187 -32.0517 -24.0146 GPRESSAVG: 51720 -35.522 -31.1369 -121.413 -44.059 23.7135 -35.0185 -53.4443 -35.1205 -26.206 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51720 CPU: 306.472, 0.00578282/step Wall: 306.472, 0.00578282/step, 0.000771043 hours remaining, 244.394531 MB of memory in use. ENERGY: 51720 2131.8896 12333.5204 13863.8635 136.8806 -239408.7981 10369.3031 84.2781 0.0000 24717.2497 -175771.8132 142.0504 -200489.0629 -175601.6643 142.1701 -39.6466 -8.0975 755345.2279 -12.8019 -12.6715 PRESSURE: 51760 -189.666 -67.6862 2.75471 -113.498 187.848 28.3221 114.185 7.53264 69.708 GPRESSURE: 51760 -149.661 -58.3712 21.9992 -137.916 180.559 5.38408 109.211 -29.3414 133.086 PRESSAVG: 51760 -24.2325 27.379 -72.6907 -15.8424 42.9807 -35.5818 41.7092 -39.5453 -10.1956 GPRESSAVG: 51760 -32.1648 27.0015 -73.1923 -12.1215 41.7434 -40.1048 41.8187 -36.2832 -2.07991 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51760 CPU: 306.703, 0.00577683/step Wall: 306.703, 0.00577683/step, 0.000706057 hours remaining, 244.312500 MB of memory in use. ENERGY: 51760 2125.5597 12267.5107 13898.3529 135.3628 -239433.7362 10375.9250 88.7735 0.0000 24760.8033 -175781.4483 142.3007 -200542.2516 -175606.2669 142.1050 22.6301 54.6612 754695.2651 2.8509 2.4996 PRESSURE: 51800 35.4551 24.9145 -67.5497 -20.3807 196.833 163.319 2.91627 93.8313 -154.39 GPRESSURE: 51800 51.202 48.9554 -127.437 -58.9343 271.573 158.044 75.0783 26.2286 -149.102 PRESSAVG: 51800 -68.4578 -15.3987 -79.3485 -61.081 84.6882 36.77 19.5897 -6.51604 43.5719 GPRESSAVG: 51800 -62.3693 -6.74903 -86.782 -69.6726 84.4313 37.7649 27.3389 -6.84257 36.7047 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51800 CPU: 306.935, 0.00581676/step Wall: 306.935, 0.00581676/step, 0.000646307 hours remaining, 244.312500 MB of memory in use. ENERGY: 51800 2153.1812 12298.6666 13901.1934 138.9964 -239615.5888 10535.0017 92.4969 0.0000 24753.7861 -175742.2666 142.2603 -200496.0526 -175570.6948 142.4246 25.9660 57.8911 754374.1922 19.9341 19.5889 PRESSURE: 51840 -230.202 -102.71 5.98056 -99.1613 -145.193 182.446 29.9206 96.0513 314.608 GPRESSURE: 51840 -177.588 -125.581 50.0215 -128.503 -113.211 207.47 41.5285 -24.4946 329.78 PRESSAVG: 51840 -54.2083 -20.265 15.7374 -41.2126 49.0315 82.5909 66.2843 -2.73319 21.7611 GPRESSAVG: 51840 -59.3668 -24.999 27.594 -42.4054 53.2237 89.9084 50.238 -7.62379 23.9618 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51840 CPU: 307.168, 0.00580858/step Wall: 307.168, 0.00580857/step, 0.000580857 hours remaining, 244.312500 MB of memory in use. ENERGY: 51840 2094.4226 12337.1935 13899.3468 132.8267 -239395.9717 10358.0645 91.6312 0.0000 24718.7942 -175763.6923 142.0592 -200482.4864 -175586.6341 142.1560 -20.2622 12.9939 754576.0780 5.5281 5.9396 PRESSURE: 51880 16.7376 -25.0934 64.9594 -17.0316 -31.0101 -151.401 66.0092 -216.276 -205.498 GPRESSURE: 51880 33.9846 -24.2557 60.327 -4.51517 18.7758 -174.418 -10.1171 -264.884 -171.531 PRESSAVG: 51880 -78.3187 -45.3082 -27.2052 -35.4174 93.9541 4.99858 -21.4068 -66.1214 15.5703 GPRESSAVG: 51880 -72.9305 -47.8932 -32.7844 -32.7933 88.0441 3.32376 -12.0694 -63.3921 16.0197 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51880 CPU: 307.4, 0.0058041/step Wall: 307.4, 0.00580411/step, 0.00051592 hours remaining, 244.312500 MB of memory in use. ENERGY: 51880 2113.1806 12264.3919 13885.0235 138.9630 -239199.8984 10228.6229 84.2103 0.0000 24817.4128 -175668.0935 142.6260 -200485.5063 -175490.3791 142.3643 -73.2568 -39.5902 754432.4850 10.4019 10.3778 PRESSURE: 51920 -122.771 108.38 34.1788 78.8078 98.0552 102.028 24.2352 70.5943 30.1836 GPRESSURE: 51920 -90.0225 182.637 110.24 27.7556 103.612 78.1598 86.8138 58.892 88.5059 PRESSAVG: 51920 -50.2054 61.6088 -47.4372 49.3449 12.8025 13.5959 -49.6974 -37.1405 7.56292 GPRESSAVG: 51920 -52.76 65.3599 -43.62 44.172 19.5678 12.7173 -49.1009 -33.2893 4.23238 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51920 CPU: 307.63, 0.00575204/step Wall: 307.63, 0.00575204/step, 0.000447381 hours remaining, 244.312500 MB of memory in use. ENERGY: 51920 2142.8762 12219.9399 13879.7027 137.2051 -239202.8600 10241.8590 83.9482 0.0000 24846.1410 -175651.1879 142.7911 -200497.3289 -175474.2866 142.4317 1.8226 34.0319 754491.7720 -9.9467 -9.6532 PRESSURE: 51960 -156.311 -106.264 96.0527 -147.516 124.797 -174.53 46.5035 -138.335 77.9691 GPRESSURE: 51960 -106.325 -96.0548 72.1532 -87.7125 174.277 -221.595 -4.50413 -90.5312 79.301 PRESSAVG: 51960 -32.4523 -13.7658 84.097 -48.134 58.5271 -39.0218 59.074 -34.7669 5.85125 GPRESSAVG: 51960 -29.8804 -8.30375 85.8182 -45.1811 54.1922 -37.0464 49.22 -31.5873 8.0051 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51960 CPU: 307.862, 0.00579127/step Wall: 307.862, 0.00579127/step, 0.000386085 hours remaining, 244.312500 MB of memory in use. ENERGY: 51960 2150.1997 12307.4012 13865.6865 143.3837 -239486.6580 10440.3002 89.3139 0.0000 24847.2837 -175643.0891 142.7977 -200490.3727 -175461.6935 142.7393 15.4850 49.0846 754051.3609 10.6420 10.7723 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 52000 WRITING COORDINATES TO RESTART FILE AT STEP 52000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 52000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 52000 1.66041 39.732 64.8652 -13.0969 191.722 24.892 -15.9849 101.67 304.153 GPRESSURE: 52000 59.7408 5.58112 86.0793 -32.6881 198.51 31.2178 -77.2863 102.115 328.273 PRESSAVG: 52000 -78.8317 34.3684 -8.47182 -14.9438 83.3755 -20.9579 -81.7996 38.7521 12.331 GPRESSAVG: 52000 -81.0675 26.1651 -13.9674 -13.5323 84.4475 -29.5924 -66.7048 33.3958 14.2718 TIMING: 52000 CPU: 308.309, 0.0111836/step Wall: 308.309, 0.0111836/step, 0.000621311 hours remaining, 244.312500 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: 52000 2125.0684 12202.4184 13882.3235 145.0833 -239266.9625 10301.4486 88.9049 0.0000 24895.0787 -175626.6367 143.0724 -200521.7153 -175450.0546 142.7815 165.8452 195.5077 754240.9454 5.6250 5.8839 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52000 PRESSURE: 52040 -103.944 -42.245 -81.2306 -64.0647 244.045 28.4021 -146.264 115.26 -354.905 GPRESSURE: 52040 -72.3919 -32.3015 -78.7952 -3.39087 213.938 73.4847 -78.0263 59.8675 -269.234 PRESSAVG: 52040 -121.548 -7.44195 61.8227 -49.4312 105.358 -38.81 -15.7583 48.9972 6.02203 GPRESSAVG: 52040 -116.474 -7.22309 61.9266 -47.177 103.2 -34.5772 -22.6561 49.901 3.22577 TIMING: 52040 CPU: 308.638, 0.00823071/step Wall: 308.638, 0.00823071/step, 0.000365809 hours remaining, 244.269531 MB of memory in use. ENERGY: 52040 2138.6369 12252.2808 13872.3353 141.3321 -239324.7448 10379.5163 87.1465 0.0000 24782.6849 -175670.8120 142.4264 -200453.4969 -175490.8438 142.5923 -71.6013 -42.5626 755322.1440 -3.3893 -3.3492 PRESSURE: 52080 -217.179 -126.36 76.6794 -94.3969 50.6551 -161.175 61.5386 -87.57 57.5951 GPRESSURE: 52080 -192.552 -103.676 54.3846 -126.586 134.792 -148.551 94.727 -50.6081 48.0724 PRESSAVG: 52080 -145.688 -87.1184 32.0685 -75.3386 105.643 -126.724 -5.75988 -44.9241 4.01458 GPRESSAVG: 52080 -150.999 -86.3649 34.1049 -72.1938 113.67 -124.47 -4.79671 -42.5043 1.24627 TIMING: 52080 CPU: 308.867, 0.00573176/step Wall: 308.867, 0.00573176/step, 0.000191059 hours remaining, 244.269531 MB of memory in use. ENERGY: 52080 2161.9808 12286.4975 13876.0609 133.2119 -239400.1946 10399.5290 87.9245 0.0000 24861.1987 -175593.7914 142.8777 -200454.9900 -175422.6932 142.6766 -36.3096 -3.2291 755152.6797 -12.0102 -12.0276 PRESSURE: 52120 -110.447 -149.939 -11.1453 -102.662 332.407 23.3395 39.2527 32.9951 87.924 GPRESSURE: 52120 -22.3397 -151.296 -15.0593 -21.5191 310.909 -1.01595 -8.74339 -53.018 115.423 PRESSAVG: 52120 -99.2468 -38.5352 -9.1535 3.898 87.2598 -54.7486 15.7449 -8.33599 5.39086 GPRESSAVG: 52120 -93.1518 -33.174 -8.63961 1.03574 76.8258 -57.4078 15.7324 -9.65072 9.27461 TIMING: 52120 CPU: 309.097, 0.00573941/step Wall: 309.097, 0.00573941/step, 0.000127543 hours remaining, 244.312500 MB of memory in use. ENERGY: 52120 2140.8444 12333.5115 13897.9311 138.7479 -239686.0032 10686.3619 84.8512 0.0000 24851.2642 -175552.4909 142.8206 -200403.7551 -175382.0080 142.8593 103.2948 134.6643 754951.0733 -2.1987 -2.3505 PRESSURE: 52160 -116.539 87.1999 -153.644 104.633 -233.099 -146.55 -103.144 -159.269 279.662 GPRESSURE: 52160 -139.543 11.4202 -188.527 -5.55383 -122.919 -130.327 -139.656 -161.673 296.388 PRESSAVG: 52160 -37.3685 -9.04002 -30.0518 23.4073 64.0464 -9.12626 23.855 -23.163 -10.8815 GPRESSAVG: 52160 -40.6414 -16.5599 -32.8396 19.9834 68.4879 -12.7477 25.2955 -25.8931 -12.2718 TIMING: 52160 CPU: 309.327, 0.00574614/step Wall: 309.327, 0.00574614/step, 6.3846e-05 hours remaining, 244.316406 MB of memory in use. ENERGY: 52160 2157.2020 12249.7150 13898.9563 149.9859 -239519.6124 10598.5382 83.3292 0.0000 24848.4105 -175533.4753 142.8042 -200381.8858 -175359.1924 142.7052 -23.3252 11.3089 755068.5366 5.2654 5.1915 PRESSURE: 52200 -216.479 77.7532 -21.4651 54.591 -187.433 -13.5725 11.8579 -65.4947 123.77 GPRESSURE: 52200 -189.094 111.006 -31.6183 28.9557 -195.949 7.9262 76.508 -77.1762 191.461 PRESSAVG: 52200 -37.7876 9.12006 15.9299 5.67824 61.2199 -18.0729 56.7834 -39.6679 -15.6974 GPRESSAVG: 52200 -38.4608 6.42955 18.9201 9.33368 56.3097 -16.1144 51.6076 -39.843 -10.8286 TIMING: 52200 CPU: 309.555, 0.00571421/step Wall: 309.555, 0.00571422/step, 0 hours remaining, 244.273438 MB of memory in use. ENERGY: 52200 2143.1530 12422.3858 13869.6372 144.9095 -239501.2369 10477.1571 79.3838 0.0000 24813.7832 -175550.8273 142.6052 -200364.6105 -175375.2430 143.0947 -93.3808 -64.5274 754844.7322 2.5783 2.3401 TCL: Setting parameter langevintemp to 146 TCL: Setting parameter langevinpistontemp to 146 TCL: Running for 600 steps PRESSURE: 52200 -216.93 78.0869 -21.9271 54.925 -188.817 -14.9396 11.3959 -66.8623 123.683 GPRESSURE: 52200 -189.075 110.63 -31.8246 28.5806 -196.121 7.84786 76.3017 -77.255 191.466 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 52200 2143.1530 12422.3858 13869.6372 144.9095 -239501.2372 10477.1570 79.3838 0.0000 24813.1449 -175551.4660 142.6015 -200364.6109 -175375.6023 142.6015 -94.0213 -64.5764 754844.7322 -94.0213 -64.5764 LDB: ============= START OF LOAD BALANCING ============== 322.121 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 322.121 LDB: =============== DONE WITH MIGRATION ================ 322.123 PRESSURE: 52240 220.064 37.3909 -80.8233 2.18621 101.091 -134.309 -102.616 -215.44 -77.5089 GPRESSURE: 52240 244.788 81.2357 -14.1542 -31.9959 185.478 -151.567 -132.574 -187.547 -88.364 PRESSAVG: 52240 -2.4722 -2.20419 -64.0979 -32.7528 53.2837 15.415 -60.5587 -59.7351 5.00212 GPRESSAVG: 52240 -2.99239 5.70112 -64.1048 -37.1065 57.2208 13.3054 -51.5602 -53.3206 1.81656 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 52240 CPU: 309.8, 0.00581382/step Wall: 309.8, 0.00581381/step, 0.000904371 hours remaining, 243.281250 MB of memory in use. ENERGY: 52240 2162.5007 12346.0405 13841.6773 142.8554 -239396.0764 10400.5425 84.5010 0.0000 24884.0039 -175533.9551 143.0087 -200417.9590 -175352.8773 142.9563 81.2153 113.9674 754387.5616 18.6045 18.6816 PRESSURE: 52280 22.199 -4.85561 1.7118 -40.8438 -8.71489 11.5688 -38.6468 -15.9637 -126.881 GPRESSURE: 52280 64.7143 1.54099 35.283 15.0767 28.8412 40.5548 -65.5218 -72.8432 -99.4819 PRESSAVG: 52280 10.8014 -14.2897 -15.8624 -50.776 30.9694 51.8504 -49.0741 -6.33512 21.6056 GPRESSAVG: 52280 13.8231 -10.4063 -16.718 -49.6645 30.0945 56.1293 -50.6119 -10.7746 20.1239 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 52280 CPU: 310.029, 0.00570876/step Wall: 310.029, 0.00570877/step, 0.0008246 hours remaining, 243.281250 MB of memory in use. ENERGY: 52280 2162.4655 12371.2007 13890.1225 137.3615 -239435.6346 10382.5055 87.1701 0.0000 24906.4265 -175498.3823 143.1376 -200404.8088 -175319.5303 143.1694 -37.7990 -1.9755 754255.1507 21.1255 21.3472 LDB: ============= START OF LOAD BALANCING ============== 322.695 LDB: Largest compute 2330 load 0.066833 is 18.5% of average load 0.360808 LDB: Average compute 0.009943 is 2.8% of average load 0.360808 LDB: TIME 322.697 LOAD: AVG 0.360808 MAX 0.401353 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 None MEM: 243.281 MB LDB: TIME 322.697 LOAD: AVG 0.360808 MAX 0.401353 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 243.281 MB LDB: TIME 322.697 LOAD: AVG 0.360808 MAX 0.401353 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 243.281 MB LDB: ============== END OF LOAD BALANCING =============== 322.699 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 322.702 PRESSURE: 52320 -113.173 37.0354 12.6961 -11.1068 -69.5134 3.42492 -27.4306 -5.11506 84.8198 GPRESSURE: 52320 -40.3816 -4.79031 -36.5007 -71.266 -24.2586 -1.98334 -66.8471 -30.5121 55.5815 PRESSAVG: 52320 -77.5544 -23.9648 60.2841 -66.5782 83.7944 -18.9634 19.0755 -24.3286 6.23391 GPRESSAVG: 52320 -79.4311 -31.6224 57.4443 -68.5877 82.4387 -21.2602 16.8948 -24.2992 8.20529 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 52320 CPU: 310.265, 0.00591277/step Wall: 310.265, 0.00591277/step, 0.00078837 hours remaining, 242.957031 MB of memory in use. ENERGY: 52320 2146.8090 12249.1091 13909.3045 146.6063 -239311.7445 10297.6375 86.4709 0.0000 24952.6851 -175523.1222 143.4034 -200475.8072 -175345.3166 143.0329 -32.6223 -3.0195 755011.1175 4.1580 3.7376 PRESSURE: 52360 186.492 -81.2635 61.0906 -111.694 204.611 60.6774 41.5316 64.9341 24.6608 GPRESSURE: 52360 252.372 -76.7905 70.0247 -72.3194 199.981 108.968 59.3536 72.0926 72.8238 PRESSAVG: 52360 56.6582 -29.8354 40.4882 -68.2733 18.4119 9.00367 12.5045 10.044 -15.9214 GPRESSAVG: 52360 51.1084 -31.8773 48.0895 -66.4071 23.5716 15.4514 8.41473 10.1757 -13.8042 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 52360 CPU: 310.493, 0.00568541/step Wall: 310.493, 0.0056854/step, 0.000694883 hours remaining, 242.957031 MB of memory in use. ENERGY: 52360 2107.8484 12240.9396 13887.5297 141.1278 -239666.3553 10666.7738 82.6512 0.0000 25024.1397 -175515.3452 143.8141 -200539.4849 -175333.4198 142.8612 138.5879 175.0587 754541.0273 19.7163 20.2919 PRESSURE: 52400 -139.76 -117.515 40.9246 -124.716 -127.193 -79.82 32.9602 -39.4049 -159.107 GPRESSURE: 52400 -121.337 -54.0486 40.0259 -78.4433 -69.787 -107.32 -31.3039 26.679 -131.663 PRESSAVG: 52400 -14.6367 -42.9181 -13.3346 -60.6675 76.2405 -7.80494 -30.7434 8.74656 -41.0942 GPRESSAVG: 52400 -9.90687 -38.2106 -19.9714 -66.5181 74.5525 -12.0441 -26.0771 14.825 -44.4461 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 52400 CPU: 310.72, 0.00569326/step Wall: 310.72, 0.00569326/step, 0.000632584 hours remaining, 243.199219 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: 52400 2171.7873 12250.0312 13823.5508 133.7880 -239400.6949 10485.5869 83.4495 0.0000 24911.2829 -175541.2183 143.1655 -200452.5012 -175361.6856 142.8759 -142.0202 -107.5956 755310.6667 6.8365 6.7332 PRESSURE: 52440 -73.8631 58.5136 2.0119 53.2457 -112.489 -215.193 46.9743 -188.046 -150.084 GPRESSURE: 52440 -43.701 34.0913 13.3628 73.3466 -114.933 -224.683 18.9703 -99.9914 -86.3164 PRESSAVG: 52440 3.93131 -16.7363 8.40563 -25.1336 27.1661 -54.9731 25.0534 -14.6779 -22.4305 GPRESSAVG: 52440 3.04184 -14.8116 8.67112 -22.9922 27.1834 -56.7291 26.5483 -17.5137 -21.0746 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 52440 CPU: 310.949, 0.00572016/step Wall: 310.949, 0.00572016/step, 0.000572016 hours remaining, 243.234375 MB of memory in use. ENERGY: 52440 2146.2474 12320.8808 13867.1788 148.3128 -239226.1980 10241.4072 89.1814 0.0000 24847.8391 -175565.1505 142.8009 -200412.9896 -175380.2127 142.8053 -112.1454 -81.6501 754808.7209 2.8890 3.0502 PRESSURE: 52480 -36.1837 -94.7941 -103.163 -105.429 94.4656 170.477 -62.6367 161.454 -117.159 GPRESSURE: 52480 12.7432 -95.893 -76.3628 -111.503 84.289 151.623 -77.1268 114.015 -58.6424 PRESSAVG: 52480 -38.8094 -43.8113 -25.0384 -46.5043 47.1732 -45.4523 21.2284 -38.0739 4.0423 GPRESSAVG: 52480 -38.4553 -52.5428 -22.5709 -37.0632 44.4735 -40.8453 17.7994 -35.0314 6.29132 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 52480 CPU: 311.18, 0.00576362/step Wall: 311.18, 0.00576362/step, 0.000512321 hours remaining, 243.238281 MB of memory in use. ENERGY: 52480 2192.9762 12229.5354 13852.2153 136.5643 -239313.2045 10432.4552 94.7071 0.0000 24850.5226 -175524.2284 142.8163 -200374.7510 -175344.4753 142.8792 -19.6257 12.7966 754214.4429 4.1354 4.1031 PRESSURE: 52520 7.00425 122.476 -157.032 128.856 4.07268 -161.025 -104.13 -214.835 277.567 GPRESSURE: 52520 52.2995 110.14 -199.226 96.3342 72.3139 -166.524 -97.6596 -171.391 280.574 PRESSAVG: 52520 -81.6409 34.9706 -197.776 31.2345 71.3702 62.7233 -148.082 29.2842 -34.7856 GPRESSAVG: 52520 -82.0218 37.756 -199.703 29.9524 77.6267 61.2996 -142.698 29.3936 -40.1587 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 52520 CPU: 311.406, 0.00565746/step Wall: 311.406, 0.00565746/step, 0.000440024 hours remaining, 243.285156 MB of memory in use. ENERGY: 52520 2141.6060 12264.7524 13878.2543 156.2687 -239350.2564 10440.6695 87.6158 0.0000 24910.5258 -175470.5639 143.1611 -200381.0897 -175294.3399 142.8957 96.2147 135.0625 754031.1499 -15.0188 -14.8513 PRESSURE: 52560 -128.955 -19.3891 69.1893 39.6601 -5.6768 26.2347 116.569 -31.4931 -34.2378 GPRESSURE: 52560 -63.7492 -21.5624 72.0425 49.6106 5.39579 74.3549 124.045 -12.9793 -18.5678 PRESSAVG: 52560 -73.4532 12.2921 -72.8661 43.1465 79.9478 -2.30696 -21.8939 -57.5111 -2.83921 GPRESSAVG: 52560 -69.0892 9.59525 -69.0703 40.7167 73.8991 1.48369 -27.5528 -67.2061 -0.94805 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 52560 CPU: 311.641, 0.00586764/step Wall: 311.641, 0.00586763/step, 0.000391176 hours remaining, 243.285156 MB of memory in use. ENERGY: 52560 2154.5291 12293.7321 13866.1866 138.1982 -239281.0613 10464.8248 86.0007 0.0000 24839.0489 -175438.5410 142.7504 -200277.5898 -175265.7409 143.1349 -56.2898 -25.6404 754648.1328 1.2185 1.2873 PRESSURE: 52600 -278.805 -42.0704 2.41054 24.0428 -141.985 -3.44348 10.3445 -15.0766 -179.335 GPRESSURE: 52600 -261.279 -80.3477 -17.8822 87.7346 -110.026 -21.7544 -33.8433 -48.4645 -138.4 PRESSAVG: 52600 -82.6604 -36.2352 -56.3913 29.0254 106.335 19.3662 -22.2982 -17.6418 -20.6357 GPRESSAVG: 52600 -89.9404 -35.7944 -64.8674 27.3483 109.96 14.8021 -21.7811 -15.6845 -16.878 TIMING: 52600 CPU: 311.872, 0.00577416/step Wall: 311.872, 0.00577417/step, 0.000320787 hours remaining, 243.406250 MB of memory in use. ENERGY: 52600 2155.4783 12305.7764 13822.8875 135.1862 -239261.9081 10331.3817 86.1947 0.0000 25005.1930 -175419.8102 143.7052 -200425.0032 -175240.8969 143.0001 -200.0418 -169.9016 755091.0040 1.0128 1.0473 PRESSURE: 52640 71.8155 -214.432 97.8734 -153.556 197.247 29.6801 96.0738 32.9396 19.9816 GPRESSURE: 52640 144.296 -174.329 126.775 -209.18 213.725 147.929 143.199 44.0119 24.7014 PRESSAVG: 52640 -80.9005 -58.2017 20.5361 7.90051 119.545 24.01 11.7462 24.2615 -11.719 GPRESSAVG: 52640 -76.3973 -51.8296 32.2407 2.10739 117.291 21.1028 14.8571 30.1772 -13.8008 TIMING: 52640 CPU: 312.103, 0.0057951/step Wall: 312.103, 0.00579511/step, 0.00025756 hours remaining, 243.406250 MB of memory in use. ENERGY: 52640 2161.4847 12302.2845 13873.0631 132.0096 -239442.7213 10539.7864 85.9138 0.0000 24977.8907 -175370.2883 143.5483 -200348.1790 -175195.3898 143.4697 96.3480 127.5743 754302.2743 8.9752 9.0309 PRESSURE: 52680 59.6233 -29.3011 -32.9862 -11.7977 34.2104 -139.65 -54.515 -109.458 -183.149 GPRESSURE: 52680 79.5242 -50.9287 -43.3812 48.1452 93.4747 -128.578 56.2822 15.3404 -161.855 PRESSAVG: 52680 -57.7352 -68.5588 -36.6294 -26.8744 61.2293 1.36541 -45.4748 16.4424 20.6164 GPRESSAVG: 52680 -63.1102 -68.6681 -41.1175 -20.437 67.9885 4.17931 -43.9496 11.1399 20.6212 TIMING: 52680 CPU: 312.335, 0.0057764/step Wall: 312.335, 0.00577639/step, 0.000192546 hours remaining, 243.367188 MB of memory in use. ENERGY: 52680 2217.7638 12281.5022 13861.4639 140.6769 -239377.8129 10425.2796 93.2350 0.0000 25000.7841 -175357.1075 143.6798 -200357.8916 -175185.5116 143.3699 -29.7718 3.7145 753863.0788 8.0368 8.4998 PRESSURE: 52720 -213.891 -23.5014 -114.991 -43.4378 106.217 22.808 -107.705 39.7596 -51.8705 GPRESSURE: 52720 -117.492 -12.9231 -96.4999 -10.9506 103.485 82.6843 -68.8526 -52.3263 -64.9959 PRESSAVG: 52720 -73.4302 -50.2729 -1.40181 -57.2109 78.9724 -44.1338 -9.55659 -24.1527 0.6463 GPRESSAVG: 52720 -64.7769 -59.2535 6.03249 -60.1701 71.0773 -46.323 -18.4391 -22.2277 -1.80587 TIMING: 52720 CPU: 312.563, 0.00570343/step Wall: 312.563, 0.00570344/step, 0.000126743 hours remaining, 243.367188 MB of memory in use. ENERGY: 52720 2158.6049 12329.0327 13854.7611 145.6919 -239257.3786 10408.5402 84.1354 0.0000 24918.2321 -175358.3802 143.2054 -200276.6123 -175179.5866 143.5005 -53.1814 -26.3345 754129.2766 2.0628 1.4982 PRESSURE: 52760 -151.043 8.70718 -183.334 -18.3401 -54.6779 -123.723 -181.236 -105.586 -109.363 GPRESSURE: 52760 -175.963 47.3704 -252.35 -22.0588 7.96933 -39.4171 -195.643 -122.171 -52.6847 PRESSAVG: 52760 -78.7107 41.1577 3.86379 16.3126 11.0523 -74.3725 12.5163 -64.3581 -9.58147 GPRESSAVG: 52760 -85.8642 52.3291 -3.94975 14.3021 17.9856 -70.9857 7.4973 -69.2104 -9.45202 TIMING: 52760 CPU: 312.79, 0.00567364/step Wall: 312.79, 0.00567364/step, 6.30405e-05 hours remaining, 243.367188 MB of memory in use. ENERGY: 52760 2193.2958 12335.4124 13884.4379 141.6010 -239152.2497 10274.6276 83.3100 0.0000 24920.1000 -175319.4649 143.2162 -200239.5649 -175143.7320 143.3470 -105.0277 -73.5594 754865.2209 -25.7466 -25.7769 PRESSURE: 52800 -169.498 -28.5122 -11.1672 -57.1392 30.7895 -80.6144 -64.9446 -40.9007 296.63 GPRESSURE: 52800 -60.7077 -6.11427 2.16926 -83.6407 5.14103 -169.128 51.9982 97.6719 317.852 PRESSAVG: 52800 -48.5853 15.9003 -33.9396 -17.0673 97.5576 13.579 -55.3027 47.8363 -25.1299 GPRESSAVG: 52800 -39.4764 10.133 -31.4862 -14.9258 89.7599 6.27645 -47.6459 51.9862 -26.2464 TIMING: 52800 CPU: 313.016, 0.0056618/step Wall: 313.016, 0.0056618/step, 0 hours remaining, 243.367188 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: 52800 2139.6423 12269.1144 13896.4291 148.8650 -239319.6691 10426.6043 86.4540 0.0000 25052.7704 -175299.7897 143.9786 -200352.5600 -175123.9290 143.5657 52.6407 87.4284 754714.8502 7.9475 8.0123 TCL: Setting parameter langevintemp to 147 TCL: Setting parameter langevinpistontemp to 147 TCL: Running for 600 steps PRESSURE: 52800 -172.188 -29.5835 -11.9843 -58.2104 31.7897 -80.6031 -65.762 -40.8892 297.01 GPRESSURE: 52800 -60.6112 -5.67489 2.01458 -83.2012 5.20083 -168.93 51.8432 97.8699 317.13 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 52800 2139.6423 12269.1144 13896.4291 148.8650 -239319.6706 10426.6042 86.4540 0.0000 25052.1262 -175300.4355 143.9749 -200352.5617 -175123.5067 143.9749 52.2038 87.2398 754714.8502 52.2038 87.2398 PRESSURE: 52840 -249.717 -85.6085 203.839 -96.5981 -46.3418 172.245 204.607 188.953 -227.093 GPRESSURE: 52840 -222.625 -88.6361 228.13 -7.31639 25.7338 206.622 94.0145 157.654 -224.604 PRESSAVG: 52840 -69.8256 -18.6069 52.1663 -37.2225 61.1824 8.5635 12.3239 44.3637 11.7307 GPRESSAVG: 52840 -77.004 -15.5281 50.2269 -33.7758 63.1701 13.6074 8.69471 44.1597 16.8799 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 52840 CPU: 313.258, 0.00572968/step Wall: 313.258, 0.00572968/step, 0.000891283 hours remaining, 243.328125 MB of memory in use. ENERGY: 52840 2182.0065 12337.2636 13895.4046 139.6519 -238945.8569 10102.8003 94.6944 0.0000 24984.4116 -175209.6240 143.5858 -200194.0356 -175031.6889 143.6871 -174.3838 -140.4985 755189.7721 1.0291 1.0153 PRESSURE: 52880 -206.638 45.9942 -21.1157 53.6326 -11.7614 -74.77 31.6972 -42.6171 -101.685 GPRESSURE: 52880 -165.9 42.7112 -4.08118 9.51997 -37.6698 -57.8335 47.0064 -56.3499 -20.6765 PRESSAVG: 52880 -108.524 17.3579 15.2752 17.6168 37.644 85.5782 45.372 109.464 23.9844 GPRESSAVG: 52880 -103.345 13.0682 19.384 16.0156 34.2399 84.8719 53.8223 108.254 20.5496 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 52880 CPU: 313.487, 0.0057333/step Wall: 313.487, 0.0057333/step, 0.000828143 hours remaining, 243.367188 MB of memory in use. ENERGY: 52880 2184.7862 12323.8309 13916.9805 140.8941 -239147.8046 10346.5230 86.3949 0.0000 25010.4794 -175137.9157 143.7356 -200148.3951 -174965.1467 144.0262 -106.6948 -74.7487 754550.1472 -15.6319 -16.1851 PRESSURE: 52920 -200.698 1.31812 50.2113 -24.1455 11.2194 134.22 78.3858 159.734 -221.351 GPRESSURE: 52920 -174.006 27.8623 78.6582 59.5863 45.6046 195.772 82.9353 108.409 -179.698 PRESSAVG: 52920 -35.8577 -46.6575 67.5235 -52.1998 20.5151 -20.203 107.751 10.3428 -35.3162 GPRESSAVG: 52920 -38.916 -44.9493 66.9515 -48.9622 23.7371 -19.1873 102.132 11.3084 -34.7826 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 52920 CPU: 313.714, 0.005675/step Wall: 313.714, 0.005675/step, 0.000756667 hours remaining, 243.367188 MB of memory in use. ENERGY: 52920 2139.6605 12267.1088 13892.2315 147.2445 -239112.2519 10374.2257 87.5844 0.0000 25056.3266 -175147.8698 143.9991 -200204.1964 -174967.5198 143.7653 -136.9431 -102.7000 754871.1858 -16.8863 -16.6538 PRESSURE: 52960 -288.602 -71.5088 -33.7557 -95.5783 -14.5385 10.777 -22.8423 -5.32659 6.9243 GPRESSURE: 52960 -264.1 -66.4754 -84.8434 -26.9593 -7.01905 22.5518 -88.6506 -21.2747 60.6763 PRESSAVG: 52960 -71.68 -28.228 -41.3664 -54.4834 93.1069 15.8888 -22.7294 23.712 -11.6182 GPRESSAVG: 52960 -70.4425 -28.6351 -47.201 -55.8868 92.1001 16.2978 -28.5089 26.6233 -11.2423 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 52960 CPU: 313.944, 0.00574412/step Wall: 313.944, 0.00574412/step, 0.000702059 hours remaining, 243.406250 MB of memory in use. ENERGY: 52960 2158.4342 12298.6631 13903.4692 140.8464 -239073.9664 10263.6825 85.6916 0.0000 25113.5559 -175109.6235 144.3280 -200223.1794 -174932.3927 144.0251 -98.7389 -70.1477 755295.3570 3.2696 3.4718 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 53000 WRITING COORDINATES TO RESTART FILE AT STEP 53000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 53000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 53000 30.0423 26.832 -42.8235 23.6596 -230.803 -115.719 -70.3247 -155.687 236.931 GPRESSURE: 53000 83.2441 59.1523 7.40595 53.6288 -177.111 -128.941 10.3723 -210.01 242.425 PRESSAVG: 53000 -84.0827 -3.08564 43.8085 -18.0545 50.2003 -14.1804 28.4253 -39.5934 -13.7615 GPRESSAVG: 53000 -86.0443 -3.56335 55.2481 -15.3291 54.7291 -10.5632 38.4559 -43.5902 -16.5569 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 53000 CPU: 314.215, 0.00678128/step Wall: 314.215, 0.00678128/step, 0.000753476 hours remaining, 243.566406 MB of memory in use. ENERGY: 53000 2161.1308 12247.0141 13894.3537 138.8366 -239142.4630 10388.6926 84.4899 0.0000 25087.2419 -175140.7034 144.1767 -200227.9453 -174960.9854 144.1266 12.0567 49.5195 755359.0911 -15.8813 -15.9574 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 53000 PRESSURE: 53040 160.827 -47.0776 -3.16298 -69.7236 325.746 4.48507 -9.20571 -57.6165 346.315 GPRESSURE: 53040 182.331 -37.1789 96.9406 -81.3693 327.84 -0.862778 1.12511 -79.6693 407.55 PRESSAVG: 53040 9.55571 -18.7932 75.2147 -33.1819 -13.9416 -43.2093 60.1989 -95.4967 34.5164 GPRESSAVG: 53040 13.9015 -13.5385 66.0786 -41.7135 -17.7696 -46.9484 52.4695 -95.9416 34.7644 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 53040 CPU: 314.446, 0.00577674/step Wall: 314.446, 0.00577674/step, 0.000577674 hours remaining, 243.605469 MB of memory in use. ENERGY: 53040 2167.4596 12360.8095 13908.4255 138.2533 -239543.4062 10675.6681 87.1951 0.0000 25053.0101 -175152.5850 143.9800 -200205.5951 -174977.9283 143.9372 277.6291 305.9069 753992.6945 10.0435 10.2987 PRESSURE: 53080 -180.91 -89.239 95.3736 -110.143 65.399 141.541 106.455 51.8067 -310.565 GPRESSURE: 53080 -115.179 -79.7387 136.82 -197.345 124.346 178.712 -20.0131 2.05194 -325.584 PRESSAVG: 53080 -43.7045 -27.5517 42.0792 -50.7617 102.39 88.7659 32.5426 13.7553 15.2922 GPRESSAVG: 53080 -47.6695 -27.3806 47.9869 -50.3492 103.393 88.9941 34.143 6.19066 17.9072 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 53080 CPU: 314.68, 0.00583524/step Wall: 314.68, 0.00583525/step, 0.000518689 hours remaining, 243.605469 MB of memory in use. ENERGY: 53080 2111.4272 12368.2905 13891.5492 138.1074 -238840.8508 10047.2784 87.7832 0.0000 25124.2446 -175072.1703 144.3894 -200196.4149 -174892.4811 144.1038 -142.0254 -105.4724 754638.6284 24.6591 24.5437 PRESSURE: 53120 -90.2138 -76.6333 -12.8112 -111.042 138.615 74.6055 32.1505 -8.67188 247.665 GPRESSURE: 53120 -103.311 -103.42 -7.72084 -68.0548 147.345 145.349 150.58 -38.2194 344.109 PRESSAVG: 53120 -93.5427 -26.8578 64.3942 -53.7788 70.4777 65.12 105.384 -31.7496 -25.0515 GPRESSAVG: 53120 -95.4582 -33.2575 55.3817 -52.235 72.0271 69.0147 114.578 -28.7883 -24.085 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 53120 CPU: 314.913, 0.00582298/step Wall: 314.913, 0.00582298/step, 0.000452898 hours remaining, 243.566406 MB of memory in use. ENERGY: 53120 2176.3294 12342.1724 13898.4824 135.2230 -239297.6983 10531.2862 90.3656 0.0000 25076.2252 -175047.6141 144.1134 -200123.8393 -174869.8202 144.3222 98.6888 129.3813 753864.9247 -16.0388 -15.8387 PRESSURE: 53160 -156.989 -38.522 30.3148 -68.5018 141.049 -2.20331 15.9581 -55.4194 54.8702 GPRESSURE: 53160 -111.602 29.5648 52.8961 -87.5792 144.019 35.695 58.8013 -25.9847 115.767 PRESSAVG: 53160 -68.7135 -68.0929 58.1038 -104.103 147.865 32.1104 74.494 -27.5185 6.0735 GPRESSAVG: 53160 -67.5219 -66.7694 59.9028 -104.338 143.736 28.0646 65.4115 -18.5142 8.30716 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 53160 CPU: 315.145, 0.00581104/step Wall: 315.145, 0.00581104/step, 0.000387403 hours remaining, 243.605469 MB of memory in use. ENERGY: 53160 2191.0307 12339.8063 13890.0021 136.9068 -239351.2767 10469.2987 83.0463 0.0000 25225.7370 -175015.4487 144.9727 -200241.1858 -174836.3664 144.5471 12.9765 49.3948 753931.3412 28.4084 28.1737 PRESSURE: 53200 7.98775 -247.253 116.906 -262.253 -113.711 113.896 114.938 74.6868 -128.737 GPRESSURE: 53200 12.4662 -264.563 128.275 -214.593 -63.8048 70.1472 13.1872 75.3663 -94.7724 PRESSAVG: 53200 -56.4336 -41.2023 42.1195 -62.2756 45.1216 58.0712 28.0406 15.2499 29.5159 GPRESSAVG: 53200 -57.6818 -38.5887 49.0739 -60.6303 49.3782 58.0201 25.5447 10.9819 27.1931 TIMING: 53200 CPU: 315.375, 0.00575735/step Wall: 315.375, 0.00575735/step, 0.000319853 hours remaining, 243.605469 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: 53200 2126.2774 12365.9774 13932.6797 138.6055 -238982.5470 10216.3803 92.7841 0.0000 25134.9481 -174974.8947 144.4509 -200109.8427 -174798.5395 144.4921 -78.1534 -48.7037 754753.0394 6.0680 6.2965 PRESSURE: 53240 -135.209 -139.98 -130.588 -123.175 -27.4023 -10.9939 -90.8363 -62.3317 145.834 GPRESSURE: 53240 -61.0819 -142.695 -133.768 -142.066 -24.4035 63.9804 -48.9585 -214.586 181.775 PRESSAVG: 53240 -37.787 -39.5277 41.4183 -41.2747 54.1197 -52.8916 63.2125 -93.0931 -34.0156 GPRESSAVG: 53240 -32.4117 -46.3163 35.9559 -36.0716 51.3152 -54.9785 74.7286 -90.7415 -37.3244 TIMING: 53240 CPU: 315.609, 0.00583539/step Wall: 315.609, 0.00583539/step, 0.000259351 hours remaining, 243.527344 MB of memory in use. ENERGY: 53240 2164.1610 12391.9202 13946.6264 142.2181 -239267.2676 10507.9802 90.1404 0.0000 25067.8487 -174956.3726 144.0653 -200024.2213 -174785.2336 144.2031 -5.5925 32.0966 754567.7593 -5.8943 -6.1403 PRESSURE: 53280 165.619 -0.260818 155.874 55.0876 216.448 -92.0048 209.671 -137.97 248.526 GPRESSURE: 53280 165.764 33.8032 83.2717 -3.2204 301.066 2.57601 273.151 -179.219 250.83 PRESSAVG: 53280 -87.9215 -56.8352 -12.0796 -17.6688 132.214 19.7904 37.0776 -33.4599 -9.71327 GPRESSAVG: 53280 -90.9208 -57.5193 -6.67893 -21.2745 136.41 23.0206 22.5368 -36.5292 -10.7258 TIMING: 53280 CPU: 315.843, 0.00585294/step Wall: 315.843, 0.00585294/step, 0.000195098 hours remaining, 243.527344 MB of memory in use. ENERGY: 53280 2085.4631 12439.4870 13897.6248 153.4503 -239360.8657 10600.6349 86.7443 0.0000 25150.0905 -174947.3708 144.5379 -200097.4614 -174772.7834 144.6566 210.1975 239.2198 754246.9515 11.5263 11.5879 PRESSURE: 53320 -503.7 -45.148 65.1653 45.51 -132.945 44.0136 116.895 -0.571927 -83.4768 GPRESSURE: 53320 -409.409 -51.8731 47.8135 45.8409 -118.07 71.1104 77.0774 12.5817 -87.7362 PRESSAVG: 53320 15.492 -58.7707 -43.3388 18.077 22.6677 76.8574 1.74911 29.3357 1.80399 GPRESSAVG: 53320 15.9456 -52.657 -51.0886 14.1374 18.05 76.2003 13.6589 29.9078 7.30935 TIMING: 53320 CPU: 316.071, 0.00570283/step Wall: 316.071, 0.00570283/step, 0.00012673 hours remaining, 243.566406 MB of memory in use. ENERGY: 53320 2184.3541 12366.1115 13907.2304 145.9612 -238978.3731 10163.6297 86.9008 0.0000 25121.4311 -175002.7543 144.3732 -200124.1854 -174822.9356 144.5320 -240.0408 -205.0717 755420.6561 13.3212 13.7683 PRESSURE: 53360 79.788 -69.4515 -114.307 43.3113 52.0272 180.44 -92.2602 149.085 -46.8121 GPRESSURE: 53360 50.4347 -109.174 -183.607 68.5237 92.569 236.708 -50.8647 139.38 31.7646 PRESSAVG: 53360 -82.6907 -103.482 -36.3212 -4.52342 35.4729 33.3355 6.90814 -6.64006 -19.1699 GPRESSAVG: 53360 -82.106 -104.879 -35.5693 3.80776 38.5019 35.9257 -0.241278 -6.92302 -23.1391 TIMING: 53360 CPU: 316.303, 0.0058091/step Wall: 316.303, 0.0058091/step, 6.45456e-05 hours remaining, 243.605469 MB of memory in use. ENERGY: 53360 2141.8380 12420.1492 13903.8571 138.1484 -239656.5220 10836.5948 82.4894 0.0000 25171.0038 -174962.4414 144.6581 -200133.4452 -174790.3597 144.7163 28.3344 58.2561 754201.9072 -22.1292 -22.2477 PRESSURE: 53400 49.419 -138.881 -192.544 -64.6348 252.798 33.7137 -164.98 34.1418 116.638 GPRESSURE: 53400 153.265 -147.863 -140.29 -45.9806 226.15 74.5146 -129.296 -7.91849 141.416 PRESSAVG: 53400 4.3391 -51.9874 -150.242 52.5878 39.8135 116.597 -128.436 99.2531 33.5673 GPRESSAVG: 53400 3.90952 -55.5392 -145.715 48.9435 39.4413 109.837 -128.86 106.604 35.1325 TIMING: 53400 CPU: 316.534, 0.00576608/step Wall: 316.534, 0.00576608/step, 0 hours remaining, 243.605469 MB of memory in use. ENERGY: 53400 2160.3249 12336.7365 13941.1018 139.3263 -239156.2693 10369.1777 81.3866 0.0000 25185.5310 -174942.6846 144.7416 -200128.2156 -174765.6786 144.6395 139.6183 173.6105 754961.9553 25.9066 26.1611 TCL: Setting parameter langevintemp to 148 TCL: Setting parameter langevinpistontemp to 148 TCL: Running for 600 steps PRESSURE: 53400 50.7891 -139.157 -189.904 -64.911 253.257 32.5802 -162.339 33.0082 116.886 GPRESSURE: 53400 152.998 -147.889 -140.362 -46.0065 225.968 74.3854 -129.368 -8.04776 141.655 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 53400 2160.3249 12336.7365 13941.1018 139.3263 -239156.2688 10369.1777 81.3866 0.0000 25184.8827 -174943.3323 144.7379 -200128.2150 -174766.2934 144.7379 140.3106 173.5403 754961.9553 140.3106 173.5403 PRESSURE: 53440 5.23916 35.0367 -27.3598 45.7371 -105.14 111.843 -7.50481 99.3225 -67.3132 GPRESSURE: 53440 -7.2069 20.878 5.74747 20.6297 -6.51836 106.035 0.949159 54.0844 -56.0025 PRESSAVG: 53440 -28.509 23.9099 41.3639 67.7459 53.7181 122.779 66.5835 122.767 -26.4517 GPRESSAVG: 53440 -26.1279 26.052 41.2497 69.8621 55.2875 124.597 68.572 110.492 -29.8894 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 53440 CPU: 316.775, 0.0057062/step Wall: 316.775, 0.0057062/step, 0.000887631 hours remaining, 243.605469 MB of memory in use. ENERGY: 53440 2167.1045 12427.8214 13916.1650 134.7806 -239193.1429 10362.1444 89.8938 0.0000 25180.1893 -174915.0439 144.7109 -200095.2332 -174737.0557 144.5762 -55.7381 -23.2426 755396.9103 -0.4142 -0.2433 PRESSURE: 53480 -160.929 47.4625 143.918 -1.79833 -236.478 170.936 139.55 128.252 -226.57 GPRESSURE: 53480 -128.558 127.948 107.102 32.8929 -240.627 261.04 151.865 123.023 -160.177 PRESSAVG: 53480 -66.367 69.6778 48.0536 42.8505 10.0542 107.129 51.3139 77.2952 -0.526708 GPRESSAVG: 53480 -65.7771 70.8243 51.0405 36.4219 5.69174 107.659 46.5009 84.8061 3.12177 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 53480 CPU: 317.004, 0.00573442/step Wall: 317.004, 0.00573442/step, 0.000828305 hours remaining, 243.605469 MB of memory in use. ENERGY: 53480 2155.9531 12415.1903 13856.9693 134.2179 -239055.2858 10232.9136 89.4633 0.0000 25286.9899 -174883.5885 145.3247 -200170.5783 -174699.6481 145.0740 -207.9923 -176.4541 755446.9722 -18.9465 -18.9879 PRESSURE: 53520 42.6439 25.3954 60.8039 -24.3915 -54.7076 -17.173 34.1737 -74.0806 -215.694 GPRESSURE: 53520 -1.82835 -69.6625 -36.1977 -34.6401 2.34698 32.3518 124.08 33.9145 -116.016 PRESSAVG: 53520 -7.16831 31.6895 116.301 -19.9794 20.1642 92.6663 102.742 37.3029 22.8631 GPRESSAVG: 53520 -8.86964 30.6308 112.976 -14.6046 20.5545 91.4376 108.484 40.1666 23.6183 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 53520 CPU: 317.234, 0.00573969/step Wall: 317.234, 0.00573969/step, 0.000765291 hours remaining, 243.605469 MB of memory in use. ENERGY: 53520 2139.0258 12432.7923 13925.4663 139.4656 -239108.3264 10190.2472 89.6824 0.0000 25292.0635 -174899.5833 145.3538 -200191.6468 -174718.8095 145.0279 -75.9192 -38.4990 755044.3076 11.9530 11.7677 PRESSURE: 53560 -71.9196 -38.758 145.693 -50.767 315.797 176.269 86.4455 171.449 201.354 GPRESSURE: 53560 13.2623 -20.0155 158.998 22.3142 377.01 144.098 46.4071 167.72 150.107 PRESSAVG: 53560 -49.5616 37.1374 126.663 3.50885 64.7884 140.097 82.7048 109.329 -0.492637 GPRESSAVG: 53560 -50.0033 36.8637 126.59 3.13016 68.6829 144.819 80.1719 104.002 -5.05603 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 53560 CPU: 317.461, 0.00569088/step Wall: 317.461, 0.00569088/step, 0.000695552 hours remaining, 243.605469 MB of memory in use. ENERGY: 53560 2148.8213 12446.6227 13891.4231 143.6016 -239185.4260 10341.5888 86.6557 0.0000 25254.4251 -174872.2877 145.1375 -200126.7128 -174691.3377 144.8766 148.4106 180.1266 754198.3726 4.9114 4.5412 PRESSURE: 53600 -60.7132 -23.45 138.157 -7.38364 -249.568 -15.6408 103.373 32.6194 -395.878 GPRESSURE: 53600 -59.8501 -185.355 161.452 -31.9301 -159.839 -29.1445 97.6204 -50.5504 -390.503 PRESSAVG: 53600 -37.0536 -86.072 68.3707 -83.059 20.5089 50.448 15.5069 68.3207 -31.8175 GPRESSAVG: 53600 -33.7728 -85.5962 66.194 -79.3712 16.6787 50.0365 18.165 71.0468 -31.466 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 53600 CPU: 317.69, 0.00572536/step Wall: 317.69, 0.00572536/step, 0.000636151 hours remaining, 243.644531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 53600 2170.2185 12450.2778 13878.9745 139.0142 -238882.8837 10111.6264 81.6194 0.0000 25203.5154 -174847.6375 144.8449 -200051.1529 -174670.1943 144.8284 -235.3865 -203.3973 754382.7749 -16.1207 -16.1867 PRESSURE: 53640 65.3203 -80.484 -17.2969 -44.2791 33.9379 55.6255 1.30636 95.1511 131.491 GPRESSURE: 53640 122.64 23.5128 -0.278289 -66.1787 54.5348 4.34722 30.0116 151.713 142.693 PRESSAVG: 53640 -62.9778 -35.5104 35.5759 -6.25114 48.8976 24.9464 39.0601 78.1465 20.654 GPRESSAVG: 53640 -69.2151 -37.0313 34.6069 -11.5627 52.8841 25.2993 37.1625 82.168 23.4905 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 53640 CPU: 317.919, 0.00571977/step Wall: 317.919, 0.00571977/step, 0.000571977 hours remaining, 243.644531 MB of memory in use. ENERGY: 53640 2116.3750 12424.2474 13893.0924 138.1246 -239222.3934 10448.5735 85.7674 0.0000 25295.5881 -174820.6250 145.3741 -200116.2131 -174641.0117 145.1993 76.9165 106.6226 753750.1261 2.1913 2.3865 PRESSURE: 53680 -157.755 -129.578 65.8955 -113.907 -210.503 94.9796 120.549 96.4908 -66.3562 GPRESSURE: 53680 -135.908 -216.724 29.5174 -137.446 -183.832 158.954 97.1932 116.371 -12.0705 PRESSAVG: 53680 -17.3045 -79.719 -1.2268 -51.9782 14.4717 61.89 27.6498 84.639 -16.0446 GPRESSAVG: 53680 -11.7158 -79.6671 2.65476 -52.9727 11.7416 54.2241 28.6513 83.867 -18.2129 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 53680 CPU: 318.149, 0.00573401/step Wall: 318.149, 0.00573401/step, 0.00050969 hours remaining, 243.644531 MB of memory in use. ENERGY: 53680 2181.6348 12422.8196 13833.8779 133.3843 -238849.0984 10186.6505 91.8710 0.0000 25243.1068 -174755.7536 145.0725 -199998.8603 -174575.3807 145.2239 -144.8716 -110.6036 754793.4137 -6.2925 -6.0624 PRESSURE: 53720 -102.832 -93.5384 -189.955 -91.9318 269.818 39.9692 -133.745 16.2086 98.0231 GPRESSURE: 53720 -11.3811 -86.2054 -194.756 -62.4412 280.061 71.1272 -153.275 -82.4222 84.0501 PRESSAVG: 53720 -35.8966 -93.3062 -10.6276 -82.5867 53.274 22.0533 50.0034 16.4907 -21.5986 GPRESSAVG: 53720 -36.2872 -84.679 -8.26172 -79.2322 53.1013 26.7707 48.4991 15.3802 -21.2443 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 53720 CPU: 318.377, 0.00569898/step Wall: 318.377, 0.00569898/step, 0.000443254 hours remaining, 243.644531 MB of memory in use. ENERGY: 53720 2196.0289 12448.8581 13887.5383 139.7279 -239069.8474 10404.0149 86.7473 0.0000 25146.3924 -174760.5395 144.5167 -199906.9319 -174586.0428 145.1479 88.3366 117.5768 754238.0701 -1.4070 -1.4767 PRESSURE: 53760 -120.118 -118.08 119.572 -113.819 -307.335 82.4056 147.036 12.1065 -134.306 GPRESSURE: 53760 -124.526 -121.06 121.169 -49.5891 -215.252 114.764 162.695 -21.3659 -117.669 PRESSAVG: 53760 -82.8551 -39.7798 22.2012 -40.0274 67.6992 13.3969 65.617 -36.9979 22.6255 GPRESSAVG: 53760 -84.0948 -46.2438 17.3543 -44.2332 67.5969 11.2609 65.1037 -43.9587 25.3481 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 53760 CPU: 318.607, 0.00577206/step Wall: 318.607, 0.00577206/step, 0.000384804 hours remaining, 243.644531 MB of memory in use. ENERGY: 53760 2179.4373 12370.8807 13862.7014 142.9067 -238770.4812 10137.5851 84.8676 0.0000 25258.4782 -174733.6243 145.1608 -199992.1024 -174549.5006 145.2925 -187.2531 -152.4824 755017.8794 2.4898 2.9501 PRESSURE: 53800 13.3286 -57.0145 -61.1714 -40.7939 -37.4633 51.7328 -42.1924 -25.2275 -141.282 GPRESSURE: 53800 60.3205 -109.599 -28.942 -4.06754 1.47918 81.1748 -19.5545 -9.9103 -142.776 PRESSAVG: 53800 16.4872 -29.4721 -9.74592 -17.6864 -6.02764 104.978 10.1755 24.9759 -2.1612 GPRESSAVG: 53800 18.2015 -26.8478 -6.3357 -10.8986 -4.45759 111.699 10.1754 31.2989 -6.12555 TIMING: 53800 CPU: 318.836, 0.00570439/step Wall: 318.836, 0.0057044/step, 0.000316911 hours remaining, 243.644531 MB of memory in use. ENERGY: 53800 2137.3050 12488.6310 13899.1696 139.6809 -239018.2520 10298.4726 81.8702 0.0000 25263.9264 -174709.1964 145.1921 -199973.1228 -174528.7311 145.2452 -55.1389 -26.9923 754423.2238 2.7661 2.5395 PRESSURE: 53840 -284.872 29.1883 123.957 37.1276 9.67406 -26.6998 109.642 -70.7891 50.5644 GPRESSURE: 53840 -179.447 88.4246 129.193 -40.4496 5.86728 -42.2367 32.6752 -63.2684 42.5861 PRESSAVG: 53840 -38.9407 15.9384 140.332 25.6048 46.19 91.0186 146.737 23.7462 -18.039 GPRESSAVG: 53840 -38.0765 12.599 135.16 18.2303 42.2454 82.5603 146.191 32.6376 -14.4973 TIMING: 53840 CPU: 319.066, 0.00575796/step Wall: 319.066, 0.00575796/step, 0.000255909 hours remaining, 243.566406 MB of memory in use. ENERGY: 53840 2199.2739 12512.6045 13915.4527 136.4679 -238872.6926 10172.2304 86.5652 0.0000 25195.2308 -174654.8671 144.7973 -199850.0980 -174476.2848 145.1103 -74.8777 -43.6644 754530.1797 -3.5965 -3.4428 PRESSURE: 53880 -6.39108 26.8106 95.1994 22.8715 225.013 -29.8085 65.0087 -9.45573 190.988 GPRESSURE: 53880 12.4742 39.6322 104.654 16.1347 245.623 35.4607 147.48 -66.4094 250.565 PRESSAVG: 53880 -75.0521 -11.4335 48.4889 -11.8404 102.431 17.5775 23.7811 12.5595 40.2059 GPRESSAVG: 53880 -75.963 -4.17444 49.3803 -14.0971 104.878 26.172 30.8659 -5.17638 39.561 TIMING: 53880 CPU: 319.298, 0.00580529/step Wall: 319.298, 0.00580529/step, 0.00019351 hours remaining, 243.527344 MB of memory in use. ENERGY: 53880 2178.7561 12392.4050 13907.7593 145.4185 -239058.6325 10444.6713 89.6178 0.0000 25257.5929 -174642.4115 145.1557 -199900.0044 -174462.9390 145.5144 136.5363 169.5540 754466.8355 22.5284 22.8254 PRESSURE: 53920 -118.064 4.56651 37.0937 -12.3918 -44.0459 13.2781 29.4416 16.173 8.48484 GPRESSURE: 53920 -79.5631 20.8441 56.3882 -46.5876 -47.1788 -49.0718 60.7827 5.75752 70.2026 PRESSAVG: 53920 -76.4813 14.9911 69.1759 7.26347 21.9593 30.5275 48.4716 45.0436 -25.6312 GPRESSAVG: 53920 -78.694 8.14387 72.6524 8.31544 24.7171 27.4496 33.5801 50.5575 -25.7603 TIMING: 53920 CPU: 319.529, 0.00577136/step Wall: 319.529, 0.00577136/step, 0.000128252 hours remaining, 243.527344 MB of memory in use. ENERGY: 53920 2185.7628 12407.4443 13865.6292 139.6016 -238933.3567 10259.7988 87.7502 0.0000 25389.7194 -174597.6504 145.9151 -199987.3698 -174409.6102 145.6707 -51.2084 -18.8465 755128.2142 -26.7177 -26.5791 PRESSURE: 53960 -103.775 -44.1293 -11.9883 -69.4909 271.805 299.888 25.4513 309.462 6.60889 GPRESSURE: 53960 -10.5018 -42.1543 -1.83709 -51.1557 328.877 298.896 -42.7409 306.633 -36.0226 PRESSAVG: 53960 -25.6332 -36.2928 4.33175 -58.6834 67.0702 129.373 17.3165 131.12 1.03145 GPRESSAVG: 53960 -24.0656 -36.4381 7.85661 -46.8224 66.103 131.28 26.6649 127.457 0.28394 TIMING: 53960 CPU: 319.76, 0.00578354/step Wall: 319.76, 0.00578354/step, 6.42615e-05 hours remaining, 243.605469 MB of memory in use. ENERGY: 53960 2163.7701 12442.5294 13879.9003 133.7278 -239193.9639 10571.0873 84.4796 0.0000 25345.9111 -174572.5583 145.6633 -199918.4695 -174395.0550 145.9123 58.2129 94.1175 754376.2495 14.1561 14.1071 PRESSURE: 54000 -46.8074 -5.14375 -96.7127 -25.2877 8.58656 152.625 -48.2095 163.431 68.416 GPRESSURE: 54000 -9.54467 92.3624 -177.177 -63.9822 63.3332 169.087 10.3399 168.759 79.4522 PRESSAVG: 54000 22.5718 17.7502 -12.0674 -8.67135 -19.2331 164.61 29.8693 176.728 -3.10792 GPRESSAVG: 54000 21.8408 18.8032 -19.7358 -21.6604 -17.871 164.878 30.162 179.853 -2.11145 TIMING: 54000 CPU: 319.993, 0.00581687/step Wall: 319.993, 0.00581687/step, 0 hours remaining, 243.605469 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: 54000 2177.0172 12418.7283 13885.8423 142.8490 -239196.2290 10527.8648 81.8150 0.0000 25409.6916 -174552.4207 146.0298 -199962.1123 -174371.2093 145.8211 10.0650 44.4136 754532.3827 0.0769 0.6195 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 54000 WRITING COORDINATES TO RESTART FILE AT STEP 54000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 54000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 149 TCL: Setting parameter langevinpistontemp to 149 TCL: Running for 600 steps PRESSURE: 54000 -46.8249 -4.19338 -97.23 -24.3374 8.29748 153.745 -48.7267 164.55 69.5811 GPRESSURE: 54000 -9.654 92.5772 -176.846 -63.7675 63.4087 169.137 10.6718 168.808 80.0451 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 54000 2177.0172 12418.7283 13885.8423 142.8490 -239196.2295 10527.8648 81.8150 0.0000 25409.0451 -174553.0676 146.0261 -199962.1128 -174374.1495 146.0261 10.3512 44.5999 754532.3827 10.3512 44.5999 PRESSURE: 54040 155.472 33.6398 63.7816 25.2307 62.08 -131.883 118.897 -104.264 -91.7242 GPRESSURE: 54040 161.495 12.9979 154.037 38.1893 54.2788 -128.26 100.448 -152.919 7.52236 PRESSAVG: 54040 -56.884 -1.99287 -36.7961 -15.0906 59.7488 59.7887 18.8591 81.6066 -29.6077 GPRESSAVG: 54040 -54.046 -2.41309 -31.4552 -7.91135 58.1283 58.4526 10.5208 85.977 -31.6873 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54040 CPU: 320.304, 0.005799/step Wall: 320.304, 0.005799/step, 0.000902066 hours remaining, 243.605469 MB of memory in use. ENERGY: 54040 2220.1180 12384.4667 13883.2563 128.5419 -238969.2605 10433.4580 79.5551 0.0000 25370.2452 -174469.6192 145.8031 -199839.8644 -174289.7885 146.1040 41.9426 74.4319 753895.3674 -8.9143 -9.2017 PRESSURE: 54080 -98.3217 -80.0914 63.1133 -87.4551 -12.3676 26.2444 124.723 51.605 -83.2595 GPRESSURE: 54080 -80.7765 -162.708 91.4575 -75.4156 53.7257 50.9925 35.4178 80.4467 -83.2601 PRESSAVG: 54080 45.9652 -51.6155 -16.0011 -61.8268 -20.3385 40.0707 46.7611 66.5322 20.4955 GPRESSAVG: 54080 39.1867 -55.7539 -17.0462 -66.9065 -19.8252 39.5625 52.5253 63.555 26.4893 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54080 CPU: 320.533, 0.00572026/step Wall: 320.533, 0.00572026/step, 0.000826259 hours remaining, 243.527344 MB of memory in use. ENERGY: 54080 2177.4111 12397.8562 13920.7102 146.4268 -238834.7989 10240.7603 84.1980 0.0000 25425.2318 -174442.2045 146.1192 -199867.4362 -174260.6035 145.8164 -64.6496 -36.7703 754241.3470 15.3741 15.2836 PRESSURE: 54120 -166.817 18.0864 -57.9235 38.428 -137.53 -106.073 -59.4569 -105.557 95.5679 GPRESSURE: 54120 -115.51 8.07 -114.495 90.7838 -114.57 -120.947 -10.5179 -138.736 122.373 PRESSAVG: 54120 -93.8065 42.3408 -29.8745 49.9411 73.8794 10.0092 -3.61658 19.4457 25.4211 GPRESSAVG: 54120 -89.6929 46.49 -34.0585 57.6434 69.0673 5.0546 2.28101 14.203 26.5252 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54120 CPU: 320.764, 0.00578435/step Wall: 320.764, 0.00578434/step, 0.000771246 hours remaining, 243.605469 MB of memory in use. ENERGY: 54120 2179.4183 12496.7932 13886.4630 132.8341 -238794.4058 10216.3349 86.9642 0.0000 25405.9517 -174389.6464 146.0084 -199795.5980 -174207.3132 146.1805 -69.5930 -35.9024 753773.9519 1.8313 1.9665 PRESSURE: 54160 -73.4026 -8.70525 130.436 26.974 -2.402 194.965 57.8715 191.105 12.6943 GPRESSURE: 54160 -17.4819 -1.81275 144.081 -85.9505 31.4217 162.048 3.88245 112.084 19.3708 PRESSAVG: 54160 -1.30411 -53.3877 117.898 -17.9589 47.7458 7.37867 75.2631 3.77835 -17.5132 GPRESSAVG: 54160 -2.23975 -53.1877 122.278 -23.3349 52.1477 10.3773 64.3107 12.1319 -20.6682 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54160 CPU: 320.994, 0.00574388/step Wall: 320.994, 0.00574389/step, 0.000702032 hours remaining, 243.605469 MB of memory in use. ENERGY: 54160 2156.3901 12421.8298 13912.6412 134.3979 -238827.5969 10264.8612 91.8124 0.0000 25478.4586 -174367.2058 146.4251 -199845.6643 -174186.1208 146.1259 -21.0368 11.1035 753932.8745 9.6429 9.7466 PRESSURE: 54200 -75.12 -11.738 242.244 13.2294 -79.107 -27.9264 170.041 3.73361 -148.281 GPRESSURE: 54200 -10.254 -0.708039 226.036 -6.94375 -63.6329 7.68953 179.655 34.5068 -134.133 PRESSAVG: 54200 -66.7625 -28.5191 131.671 6.37336 30.5069 84.4947 52.748 108.291 -24.3849 GPRESSAVG: 54200 -63.4062 -19.9248 125.265 1.25311 26.6803 85.6199 70.2397 111.814 -23.9128 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54200 CPU: 321.223, 0.00571901/step Wall: 321.223, 0.00571901/step, 0.000635446 hours remaining, 243.644531 MB of memory in use. ENERGY: 54200 2120.0616 12514.6660 13911.1757 132.3349 -238904.2334 10213.5547 89.1425 0.0000 25587.4991 -174335.7988 147.0517 -199923.2979 -174156.3409 146.3964 -100.8359 -69.3400 754086.8267 -20.2135 -20.2129 PRESSURE: 54240 14.5786 132.786 -54.5481 97.6442 -126.2 201.988 -113.038 161.125 -442.227 GPRESSURE: 54240 15.3413 68.5249 -106.322 85.0095 -62.1972 184.693 -64.1572 87.8919 -411.028 PRESSAVG: 54240 -81.971 -26.7479 100.472 -34.0636 66.6363 27.7597 39.5231 18.668 -11.9987 GPRESSAVG: 54240 -87.4943 -34.0711 102.289 -37.1571 71.4991 25.074 29.6426 11.3295 -11.6654 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54240 CPU: 321.453, 0.00576109/step Wall: 321.453, 0.00576109/step, 0.000576109 hours remaining, 243.644531 MB of memory in use. ENERGY: 54240 2184.2428 12505.5224 13873.0118 143.5071 -238694.6674 10147.4954 85.4578 0.0000 25436.1963 -174319.2338 146.1822 -199755.4301 -174137.2577 146.4617 -184.6161 -152.6279 753970.1486 -9.1111 -9.2202 PRESSURE: 54280 -223.05 91.2567 -71.3895 7.96612 -61.2692 91.644 -64.2081 27.7381 -278.818 GPRESSURE: 54280 -143.344 124.768 -26.8547 28.1879 -51.2303 51.1448 -116.24 10.6075 -273.319 PRESSAVG: 54280 28.6073 89.7276 -14.268 26.2059 -52.3189 74.0926 -40.0206 20.0405 20.1699 GPRESSAVG: 54280 35.9911 77.4751 -13.5165 41.8368 -54.2186 73.089 -43.6282 23.3828 14.9251 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54280 CPU: 321.682, 0.00571426/step Wall: 321.682, 0.00571426/step, 0.000507934 hours remaining, 243.644531 MB of memory in use. ENERGY: 54280 2197.2916 12357.9507 13907.3661 139.2063 -238556.0607 10086.3351 85.8094 0.0000 25417.6597 -174364.4418 146.0756 -199782.1015 -174177.5104 146.3162 -187.7122 -155.9645 754252.1110 -1.1806 -1.1008 PRESSURE: 54320 14.5419 205.031 307.099 124.823 -4.7778 -10.2644 300.876 -52.2754 248.199 GPRESSURE: 54320 6.1657 204.147 349.586 88.78 40.2184 -52.2464 171.818 -18.0603 301.417 PRESSAVG: 54320 -56.4455 121.029 56.7765 38.2021 62.833 91.1165 60.7593 26.392 -10.0591 GPRESSAVG: 54320 -57.6331 133.745 59.8949 33.8611 61.0772 91.785 64.7282 22.5784 -6.73153 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54320 CPU: 321.915, 0.00583628/step Wall: 321.915, 0.00583628/step, 0.000453933 hours remaining, 243.566406 MB of memory in use. ENERGY: 54320 2175.1669 12475.4237 13906.3858 138.9256 -238972.9337 10501.7899 83.7336 0.0000 25401.9998 -174289.5083 145.9856 -199691.5081 -174109.4547 146.4950 85.9876 115.9337 753469.6304 -1.2239 -1.0958 PRESSURE: 54360 -347.712 52.5784 120.806 -36.9524 73.3803 19.9004 96.9549 37.3353 -214.067 GPRESSURE: 54360 -290.533 17.1742 151.545 -2.49629 122.438 48.9394 146.375 -3.02728 -217.065 PRESSAVG: 54360 -54.0804 72.5808 66.194 -14.0927 76.2465 -4.38301 47.796 -20.1658 -32.6139 GPRESSAVG: 54360 -57.1318 68.196 65.6085 -20.6337 80.0279 0.376839 44.3177 -19.6851 -31.9927 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54360 CPU: 322.148, 0.00582123/step Wall: 322.148, 0.00582123/step, 0.000388082 hours remaining, 243.566406 MB of memory in use. ENERGY: 54360 2200.0024 12421.4762 13895.9546 140.7759 -238730.8673 10195.1887 91.2628 0.0000 25547.5038 -174238.7030 146.8219 -199786.2068 -174052.3057 146.5408 -162.7997 -128.3868 754561.9163 -3.4826 -3.0322 PRESSURE: 54400 90.1308 84.233 -17.1942 27.1122 152.423 12.978 20.6533 53.2198 -286.649 GPRESSURE: 54400 65.0014 123.749 -20.451 -21.4674 193.225 -42.7561 19.9279 80.3934 -207.739 PRESSAVG: 54400 -29.824 15.9699 19.14 -59.1205 19.2345 -11.8466 24.2347 26.3753 21.4202 GPRESSAVG: 54400 -29.0286 21.8107 18.9393 -51.5788 15.6543 -13.3527 34.4581 29.0372 23.1934 TIMING: 54400 CPU: 322.379, 0.00577014/step Wall: 322.379, 0.00577013/step, 0.000320563 hours remaining, 243.605469 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: 54400 2196.5184 12538.3150 13856.0302 142.0865 -238798.5549 10186.0483 86.6501 0.0000 25581.4206 -174211.4856 147.0168 -199792.9063 -174033.7613 146.8253 -14.6982 16.8290 754498.1967 3.6102 3.2730 PRESSURE: 54440 -120.057 -105.527 -122.936 -114.939 74.314 -78.6635 -100.613 -30.615 -101.272 GPRESSURE: 54440 -107.76 -125.347 -139.034 -52.7608 122.223 -114.395 -152.472 -47.7244 -55.0286 PRESSAVG: 54440 -106.138 -56.7502 5.38274 -93.6795 103.584 -24.0147 43.4781 19.9489 -10.9509 GPRESSAVG: 54440 -107.184 -58.2082 4.26141 -101.722 107.126 -22.5889 34.8711 19.4923 -12.5013 TIMING: 54440 CPU: 322.613, 0.00584651/step Wall: 322.613, 0.00584652/step, 0.000259845 hours remaining, 243.605469 MB of memory in use. ENERGY: 54440 2192.4512 12469.5047 13922.2607 149.1103 -238608.7447 10207.6244 84.2295 0.0000 25397.1895 -174186.3746 145.9580 -199583.5640 -174004.0908 146.7374 -49.0049 -13.5221 754331.1499 -4.5016 -4.1863 PRESSURE: 54480 -161.404 -156.413 55.8798 -119.625 -54.1658 48.5883 44.56 90.9548 -125.043 GPRESSURE: 54480 -97.8408 -163.241 4.71134 -97.8083 -75.9487 21.7514 25.555 70.1149 -71.5066 PRESSAVG: 54480 -36.32 -80.0108 -1.58404 -61.2214 32.5847 -90.2928 3.29409 -40.1193 -2.107 GPRESSAVG: 54480 -30.0692 -79.381 -3.41812 -58.9709 26.9436 -99.6719 3.17998 -38.2801 -3.61777 TIMING: 54480 CPU: 322.849, 0.00590692/step Wall: 322.849, 0.00590692/step, 0.000196897 hours remaining, 243.605469 MB of memory in use. ENERGY: 54480 2209.6100 12448.5797 13939.7597 132.3300 -238805.0682 10224.3941 84.3885 0.0000 25560.7152 -174205.2910 146.8978 -199766.0062 -174027.7500 146.9975 -113.5378 -81.7654 754350.9923 -1.9475 -2.2478 PRESSURE: 54520 -129.408 -96.6402 -43.9979 -32.3922 -18.6035 -26.1515 -97.4367 6.3589 -196.451 GPRESSURE: 54520 -110.609 -97.2397 -52.7468 -42.0405 9.40055 10.9689 -26.9841 163.641 -160.151 PRESSAVG: 54520 -116.019 -72.0666 3.18543 -23.5539 59.2397 46.4545 -29.4259 85.3206 16.0564 GPRESSAVG: 54520 -120.936 -75.0501 5.12681 -22.1288 63.8907 55.5768 -26.5306 87.3773 16.6527 TIMING: 54520 CPU: 323.081, 0.00579492/step Wall: 323.081, 0.00579492/step, 0.000128776 hours remaining, 243.644531 MB of memory in use. ENERGY: 54520 2191.7845 12495.3953 13907.9676 149.9554 -239011.2277 10409.6282 94.2801 0.0000 25594.2425 -174167.9742 147.0905 -199762.2166 -173986.9142 146.7249 -114.8210 -87.1199 754444.5329 -13.5744 -13.4641 PRESSURE: 54560 -79.8511 -26.1666 -74.6387 24.5104 -190.529 301.797 -131.15 299.864 137.909 GPRESSURE: 54560 -65.7105 56.7738 -81.0306 64.0486 -113.349 252.72 -165.329 223.973 144.208 PRESSAVG: 54560 -79.1606 -70.6946 3.93977 -11.4001 101.306 40.7019 -65.4839 56.2602 -33.1024 GPRESSAVG: 54560 -78.5474 -63.4669 4.37106 -21.6315 100.454 34.9232 -56.7954 58.0233 -33.8764 TIMING: 54560 CPU: 323.311, 0.00575842/step Wall: 323.311, 0.00575842/step, 6.39824e-05 hours remaining, 243.644531 MB of memory in use. ENERGY: 54560 2196.7266 12507.1498 13942.7447 145.8654 -238842.0491 10263.2888 88.6181 0.0000 25546.9273 -174150.7284 146.8185 -199697.6557 -173967.1603 146.9797 -44.1571 -11.6172 754569.5270 -3.6523 -3.9901 PRESSURE: 54600 15.0657 32.6487 -50.3168 42.6986 -30.5212 58.9275 -86.8929 66.4159 156.566 GPRESSURE: 54600 75.7781 -77.2721 25.794 42.4943 24.5277 90.8235 -127.902 28.4363 138.384 PRESSAVG: 54600 -38.0731 -63.2676 42.1502 -27.877 37.9829 21.4007 -2.03533 24.2439 11.8875 GPRESSAVG: 54600 -38.4085 -66.695 42.6749 -20.1025 38.4208 26.8328 -6.68991 15.487 11.8041 TIMING: 54600 CPU: 323.541, 0.00574436/step Wall: 323.541, 0.00574436/step, 0 hours remaining, 243.605469 MB of memory in use. ENERGY: 54600 2168.8158 12551.6232 13932.4888 137.6764 -238863.9595 10235.9050 86.5561 0.0000 25590.2902 -174160.6040 147.0677 -199750.8942 -173981.8592 147.2015 47.0369 79.5633 754146.3473 3.9324 3.9388 TCL: Setting parameter langevintemp to 150 TCL: Setting parameter langevinpistontemp to 150 TCL: Running for 600 steps PRESSURE: 54600 16.0564 32.4911 -50.329 42.541 -26.1025 59.002 -86.9047 66.4905 154.464 GPRESSURE: 54600 75.4561 -77.2414 25.7412 42.525 24.4657 90.6969 -127.954 28.3099 138.454 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 54600 2168.8158 12551.6232 13932.4888 137.6764 -238863.9590 10235.9049 86.5561 0.0000 25589.6374 -174161.2564 147.0640 -199750.8938 -173981.4654 147.0640 48.1394 79.4585 754146.3473 48.1394 79.4585 PRESSURE: 54640 43.245 -109.7 -172.818 -92.9727 138.056 -19.8213 -224.753 -7.69017 299.618 GPRESSURE: 54640 67.2004 -62.1023 -192.367 -69.8259 128.666 -15.2959 -226.111 -35.4502 377.652 PRESSAVG: 54640 -14.7771 31.3849 15.476 38.9009 8.87521 -12.1153 -18.0699 1.51455 34.9986 GPRESSAVG: 54640 -19.3916 27.5131 12.2355 44.5102 8.8784 -9.06084 -22.5564 4.56328 39.2608 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54640 CPU: 323.786, 0.0058139/step Wall: 323.786, 0.0058139/step, 0.000904385 hours remaining, 243.605469 MB of memory in use. ENERGY: 54640 2207.3133 12586.2824 13905.8518 143.1972 -238962.4759 10370.5483 84.9516 0.0000 25537.2287 -174127.1026 146.7628 -199664.3313 -173946.1004 146.8864 160.3062 191.1726 753210.3533 9.6989 9.5825 PRESSURE: 54680 -31.0115 129.943 31.0864 111.787 113.819 -24.2583 -31.4627 -19.2028 -313.434 GPRESSURE: 54680 -19.311 149.794 -2.83607 70.7159 181.537 -9.54021 16.9712 81.7564 -302.273 PRESSAVG: 54680 -60.9422 -23.2274 -2.35712 -26.2744 107.44 9.47561 -70.0514 15.3857 -0.299096 GPRESSAVG: 54680 -55.4275 -22.5348 2.80862 -30.0297 108.096 0.000794313 -71.2036 17.2968 -5.82367 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54680 CPU: 324.017, 0.00577113/step Wall: 324.017, 0.00577113/step, 0.000833608 hours remaining, 243.644531 MB of memory in use. ENERGY: 54680 2197.9700 12471.0072 13916.0180 134.2781 -238872.2604 10361.4798 82.7717 0.0000 25543.3574 -174165.3781 146.7980 -199708.7355 -173982.6409 147.0534 -76.8755 -46.6825 752897.3677 15.3997 15.6150 PRESSURE: 54720 -232.842 -103.911 -2.49484 -136.027 -178.479 195.647 -36.2757 177.624 -291.056 GPRESSURE: 54720 -169.372 -71.7029 25.0679 -160.214 -176.791 197.585 -78.8276 84.8401 -268.727 PRESSAVG: 54720 10.4178 3.09791 -18.7779 -25.9031 3.18587 55.3316 -66.8303 57.0936 -5.99326 GPRESSAVG: 54720 6.88978 6.88047 -17.8595 -30.8182 5.1079 64.1661 -61.9678 57.2479 -4.02697 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54720 CPU: 324.246, 0.00573155/step Wall: 324.246, 0.00573155/step, 0.000764206 hours remaining, 243.644531 MB of memory in use. ENERGY: 54720 2244.9076 12502.1350 13908.1460 129.5117 -238736.5736 10089.5069 85.4432 0.0000 25610.8772 -174166.0459 147.1861 -199776.9232 -173980.6151 147.1553 -234.1259 -204.9634 753460.8110 2.5368 2.6569 PRESSURE: 54760 -80.7176 9.87366 89.8649 20.5388 136.895 -88.4525 75.3257 -136.04 172.634 GPRESSURE: 54760 -27.6511 -18.4151 124.426 -13.3014 130.696 -106.031 58.4236 -125.605 212.328 PRESSAVG: 54760 -29.2433 -20.4015 30.1524 -28.3885 57.0887 15.2313 4.4047 -21.3009 -28.3614 GPRESSAVG: 54760 -24.6764 -25.1104 27.7255 -17.7342 51.1939 8.84896 0.103661 -27.1423 -27.5018 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54760 CPU: 324.475, 0.00573645/step Wall: 324.475, 0.00573645/step, 0.000701122 hours remaining, 243.644531 MB of memory in use. ENERGY: 54760 2220.5178 12441.7083 13911.1639 148.5559 -239042.2989 10356.4001 91.1001 0.0000 25703.1470 -174169.7058 147.7163 -199872.8528 -173983.7005 147.2315 76.2704 105.1245 753636.9714 -0.1720 -0.3281 PRESSURE: 54800 -148.25 -75.2168 124.212 -60.1949 41.9404 209.004 86.6253 117.781 -81.3042 GPRESSURE: 54800 -56.8324 -14.7409 76.8314 -16.5202 17.2695 226.201 83.4655 79.3981 -53.7682 PRESSAVG: 54800 -4.07804 22.9185 79.7167 37.2417 38.9967 77.2722 57.4514 7.55087 23.2323 GPRESSAVG: 54800 -4.50896 26.7011 81.9659 27.5802 38.88 78.163 54.8981 14.8484 23.8978 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54800 CPU: 324.707, 0.00579178/step Wall: 324.707, 0.00579178/step, 0.000643531 hours remaining, 243.644531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 54800 2167.1748 12501.7183 13918.4407 142.5064 -238868.2231 10239.0664 88.2398 0.0000 25655.4808 -174155.5957 147.4424 -199811.0766 -173976.5576 147.1933 -62.5378 -31.1104 753284.4272 19.3837 19.4229 PRESSURE: 54840 -83.5975 106.617 182.847 128.86 40.3738 -76.4019 113.849 -144.212 8.90184 GPRESSURE: 54840 -62.804 45.4454 164.197 123.174 118.128 -117.906 146.854 -51.2699 8.83464 PRESSAVG: 54840 -58.3489 -34.9329 91.8332 -17.1973 57.065 66.0607 30.8784 -26.1604 3.95962 GPRESSAVG: 54840 -58.9432 -35.3967 89.8593 -8.78017 62.4993 68.9558 36.6424 -34.2968 -0.560903 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54840 CPU: 324.937, 0.0057494/step Wall: 324.937, 0.0057494/step, 0.00057494 hours remaining, 243.644531 MB of memory in use. ENERGY: 54840 2194.3576 12465.5051 13917.9068 147.7477 -238814.5944 10338.6419 86.4019 0.0000 25520.9047 -174143.1287 146.6690 -199664.0334 -173963.3798 147.0970 -11.4406 21.3862 753557.7109 0.8919 0.9984 PRESSURE: 54880 -171.419 25.949 128.746 16.1142 -77.9647 91.2583 69.7196 71.5002 -41.7497 GPRESSURE: 54880 -158.267 -5.42886 88.0857 17.4724 -38.2264 44.4406 72.8805 55.9942 5.2347 PRESSAVG: 54880 -84.8949 3.38985 62.1756 11.3722 22.1619 29.1767 2.10909 -4.07232 -2.99121 GPRESSAVG: 54880 -86.8082 -1.76561 58.3834 7.57224 18.582 30.9034 -2.36333 -4.88188 2.92775 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54880 CPU: 325.166, 0.00571528/step Wall: 325.166, 0.00571529/step, 0.000508025 hours remaining, 243.644531 MB of memory in use. ENERGY: 54880 2157.9327 12455.5992 13899.0809 147.9310 -238639.1749 10179.9389 87.7785 0.0000 25592.1593 -174118.7543 147.0785 -199710.9136 -173934.6961 147.0815 -97.0444 -63.7529 754663.3505 -21.9081 -21.7662 PRESSURE: 54920 67.9087 11.2373 84.8666 -8.53011 204.549 -79.0988 53.8053 -87.8302 113.602 GPRESSURE: 54920 95.8435 128.424 98.0722 -69.6111 237.321 -38.8986 -39.7619 -130.448 134.873 PRESSAVG: 54920 -79.4045 -8.11976 32.8874 -23.8209 64.3915 44.6826 -14.6373 37.4373 36.9166 GPRESSAVG: 54920 -79.8444 -6.62752 36.4707 -23.1531 68.7197 37.6027 -12.6457 45.7598 32.8464 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54920 CPU: 325.394, 0.00569728/step Wall: 325.394, 0.00569728/step, 0.000443122 hours remaining, 243.605469 MB of memory in use. ENERGY: 54920 2183.6773 12595.3209 13889.9801 142.2157 -239114.7776 10534.3414 84.9142 0.0000 25602.2966 -174082.0314 147.1368 -199684.3280 -173892.1226 147.1337 128.6865 156.0124 753364.4078 7.3012 7.2406 PRESSURE: 54960 -232.331 50.7181 58.2166 16.3519 89.1182 53.4926 35.7625 84.149 140.36 GPRESSURE: 54960 -182.992 60.5903 117.695 -76.4557 160.272 67.8462 52.5399 47.1188 111.201 PRESSAVG: 54960 -5.99527 3.02086 -25.8932 -22.5074 72.8866 52.3603 -50.1426 53.6071 4.66169 GPRESSAVG: 54960 -6.05099 5.87994 -24.1591 -27.4548 71.9209 52.8817 -47.562 49.63 5.47998 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54960 CPU: 325.624, 0.00575473/step Wall: 325.624, 0.00575473/step, 0.000383649 hours remaining, 243.605469 MB of memory in use. ENERGY: 54960 2223.1303 12474.6088 13902.2236 152.3347 -238686.9037 10193.4843 87.6897 0.0000 25624.3767 -174029.0555 147.2636 -199653.4322 -173853.2013 147.4730 -0.9509 29.4936 754174.0312 23.8510 23.7833 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 55000 WRITING COORDINATES TO RESTART FILE AT STEP 55000 FINISHED WRITING RESTART COORDINATES PRESSURE: 55000 -174.31 -21.2707 -15.8275 -31.5887 -73.2385 -223.73 -7.54713 -151.183 -163.023 GPRESSURE: 55000 -140.629 57.1952 1.99572 -37.6689 -72.5114 -188.752 55.4015 -201.097 -98.7428 PRESSAVG: 55000 -95.7189 8.23656 -11.0452 -13.388 49.1146 -56.046 -16.4091 -0.767435 46.0554 GPRESSAVG: 55000 -92.8174 8.96659 -14.8452 -10.6181 49.3338 -50.5211 -19.2645 -7.12563 43.5403 TIMING: 55000 CPU: 325.873, 0.00621955/step Wall: 325.873, 0.00621955/step, 0.000345531 hours remaining, 243.605469 MB of memory in use. ENERGY: 55000 2157.7128 12491.0600 13950.8952 147.0847 -238809.0160 10291.5921 81.2532 0.0000 25603.7406 -174085.6775 147.1450 -199689.4181 -173900.6255 147.2679 -136.8574 -103.9611 754113.4478 -0.1830 0.0189 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 55000 WRITING VELOCITIES TO RESTART FILE AT STEP 55000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 55040 146.438 -59.1785 -56.2315 -89.8936 -0.0941274 54.9174 -63.1223 130.609 -47.9078 GPRESSURE: 55040 142.635 -88.3412 -55.2526 -107.196 9.55375 39.7137 -78.8571 172.98 19.7647 PRESSAVG: 55040 37.9265 -25.0387 -37.2743 -43.3844 -27.9866 -45.1686 -32.4711 31.8931 -13.783 GPRESSAVG: 55040 37.9185 -30.4627 -37.6727 -39.1344 -32.26 -42.4388 -31.893 37.9595 -10.7014 TIMING: 55040 CPU: 326.107, 0.00586883/step Wall: 326.107, 0.00586884/step, 0.000260837 hours remaining, 243.566406 MB of memory in use. ENERGY: 55040 2180.7578 12581.9121 13942.8012 141.6121 -239014.7263 10432.3524 93.2038 0.0000 25595.1582 -174046.9288 147.0957 -199642.0869 -173865.8972 147.1154 32.8119 57.3177 753582.8324 -1.2810 -1.6810 PRESSURE: 55080 65.5882 132.719 -138.658 85.0902 -28.9436 73.8683 -135.326 126.859 -53.6027 GPRESSURE: 55080 120.686 132.399 -119.341 100.488 -2.17838 -11.402 -170.776 234.11 -34.705 PRESSAVG: 55080 31.8898 90.3043 16.0005 55.3667 -1.9218 10.9909 12.7451 78.9744 -0.142526 GPRESSAVG: 55080 29.964 97.0743 17.4855 47.3156 -3.13944 4.59975 6.39414 81.8521 3.17815 TIMING: 55080 CPU: 326.342, 0.00586135/step Wall: 326.342, 0.00586134/step, 0.000195378 hours remaining, 243.566406 MB of memory in use. ENERGY: 55080 2149.2713 12597.2120 13896.0255 152.1289 -238866.2206 10246.5929 92.9742 0.0000 25737.9570 -173994.0587 147.9164 -199732.0157 -173811.5326 147.1925 -5.6527 27.9342 753434.3406 9.9418 10.0009 PRESSURE: 55120 151.512 -53.827 192.575 -119.267 96.1206 69.7042 204.784 74.0535 -125.839 GPRESSURE: 55120 114.616 -87.5254 175.956 -127.992 189.16 38.3259 237.785 0.779927 -90.0814 PRESSAVG: 55120 -62.1491 43.6372 14.8468 -18.689 79.8233 -19.7452 24.8849 -0.978024 16.1039 GPRESSAVG: 55120 -61.6266 48.4327 16.106 -12.8078 82.903 -21.9788 31.2523 -2.08938 12.0159 TIMING: 55120 CPU: 326.573, 0.00577274/step Wall: 326.573, 0.00577274/step, 0.000128283 hours remaining, 243.566406 MB of memory in use. ENERGY: 55120 2180.8720 12612.5950 13884.4280 153.0392 -238844.9286 10406.5517 88.1865 0.0000 25581.0099 -173938.2463 147.0144 -199519.2563 -173757.0845 147.8260 40.5978 71.2316 753253.2722 11.2594 11.0974 PRESSURE: 55160 -81.9939 37.3764 0.980261 -26.6239 221.258 -243.343 20.945 -221.576 132.631 GPRESSURE: 55160 -37.2027 118.131 38.3457 -31.9891 264.764 -182.079 75.1709 -162.569 140.203 PRESSAVG: 55160 -71.2514 75.1213 26.9566 11.435 73.7263 -44.347 45.1647 -35.1625 -6.42512 GPRESSAVG: 55160 -70.5767 68.2842 23.6778 6.02548 73.0185 -42.5301 46.7601 -31.9928 -5.26025 TIMING: 55160 CPU: 326.804, 0.00578076/step Wall: 326.804, 0.00578076/step, 6.42306e-05 hours remaining, 243.566406 MB of memory in use. ENERGY: 55160 2161.1121 12532.0311 13931.6895 151.6537 -238785.1546 10365.8777 89.7810 0.0000 25624.4644 -173928.5451 147.2641 -199553.0094 -173746.8519 147.4412 90.6314 122.5880 753646.8052 -1.3167 -0.9395 PRESSURE: 55200 -139.27 30.8012 -68.2545 -7.43095 31.0845 -28.0736 -31.7609 -25.9843 -186.349 GPRESSURE: 55200 -138.225 78.042 -36.8951 -23.9406 63.4902 -91.4208 -85.4819 -37.9689 -122.337 PRESSAVG: 55200 -20.5401 44.9932 -9.69125 -5.06728 32.9966 -83.7684 26.2362 -57.7347 13.1115 GPRESSAVG: 55200 -21.5642 47.2879 -9.55282 0.341501 33.5531 -83.0467 22.589 -67.3937 14.0979 TIMING: 55200 CPU: 327.034, 0.00575945/step Wall: 327.034, 0.00575945/step, 0 hours remaining, 243.605469 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: 55200 2171.5110 12553.0901 13930.2068 143.9819 -238783.3585 10144.1094 86.8274 0.0000 25863.3698 -173890.2620 148.6371 -199753.6318 -173706.1295 147.9204 -98.1783 -65.6908 753977.8259 8.5227 8.6956 TCL: Setting parameter langevintemp to 151 TCL: Setting parameter langevinpistontemp to 151 TCL: Running for 600 steps PRESSURE: 55200 -139.737 29.3 -69.216 -8.9318 34.9615 -29.2365 -32.7221 -27.1471 -185.811 GPRESSURE: 55200 -138.235 78.2724 -37.0744 -23.7099 63.4547 -91.6948 -85.6609 -38.2427 -122.005 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 55200 2171.5110 12553.0901 13930.2068 143.9819 -238783.3583 10144.1094 86.8274 0.0000 25862.7115 -173890.9201 148.6334 -199753.6316 -173709.2801 148.6334 -96.8623 -65.5951 753977.8259 -96.8623 -65.5951 PRESSURE: 55240 386.539 11.3563 42.2307 -18.5814 107.877 111.572 71.049 60.1634 -184.53 GPRESSURE: 55240 399.342 -3.18361 66.826 -79.8356 139.689 94.7087 49.2566 54.6534 -135.732 PRESSAVG: 55240 -36.3903 10.5328 -57.8436 -25.5397 -8.59809 11.084 -24.3938 -24.9539 -57.7727 GPRESSAVG: 55240 -38.2784 6.86826 -54.4429 -31.8318 -7.41227 19.8343 -19.3533 -19.701 -56.3811 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 55240 CPU: 327.276, 0.00571534/step Wall: 327.276, 0.00571533/step, 0.000889052 hours remaining, 243.605469 MB of memory in use. ENERGY: 55240 2161.8147 12487.0593 13914.4360 141.4748 -238738.3715 10334.6652 88.3970 0.0000 25723.3145 -173887.2098 147.8322 -199610.5243 -173699.8695 147.8008 103.2955 134.4327 753477.4165 -34.2537 -34.0239 PRESSURE: 55280 -66.0795 50.3848 -132.448 41.1563 60.9173 67.2818 -140.523 30.3491 165.447 GPRESSURE: 55280 -16.2229 47.2529 -73.5171 36.4445 109.403 89.3722 -33.3476 4.42783 172.684 PRESSAVG: 55280 -1.20638 32.6223 88.8998 12.3802 28.1689 31.2571 97.6822 -20.2602 27.0658 GPRESSAVG: 55280 -2.11366 38.9845 92.2832 16.9501 30.4801 23.346 91.8883 -18.9786 25.2925 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 55280 CPU: 327.505, 0.00572708/step Wall: 327.505, 0.00572708/step, 0.000827245 hours remaining, 243.605469 MB of memory in use. ENERGY: 55280 2200.5859 12461.3454 13902.7139 152.7874 -238653.0461 10163.8361 89.1356 0.0000 25777.7714 -173904.8704 148.1452 -199682.6418 -173719.3402 147.5506 53.4281 88.6213 753425.3611 18.0094 17.8863 PRESSURE: 55320 73.0306 -68.6111 -35.5281 -79.3533 -131.389 205.802 -91.1066 192.493 -20.5486 GPRESSURE: 55320 65.8309 -70.6698 -49.6369 -70.0468 -63.0765 203.573 -139.55 197.602 9.83554 PRESSAVG: 55320 -35.8609 -26.1679 28.0472 -31.774 72.1682 39.4381 -8.63827 15.1178 1.00045 GPRESSAVG: 55320 -36.4101 -36.8966 23.9443 -25.9423 71.0546 41.0781 -8.67404 10.6811 3.83089 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 55320 CPU: 327.732, 0.0056841/step Wall: 327.732, 0.0056841/step, 0.00075788 hours remaining, 243.605469 MB of memory in use. ENERGY: 55320 2220.0855 12597.3940 13898.8650 151.6953 -238913.3789 10355.2072 90.2704 0.0000 25752.9896 -173846.8719 148.0028 -199599.8615 -173670.1593 147.7579 -26.3023 4.1966 753392.9231 12.4359 12.8251 PRESSURE: 55360 -491.631 134.953 181.793 86.0226 -145.205 142.753 148.617 121.971 -198.906 GPRESSURE: 55360 -462.124 184.208 207.12 33.6161 -75.6867 190.164 178.674 78.6107 -210.881 PRESSAVG: 55360 -119.632 23.5554 104.412 -3.54173 60.3039 117.279 59.0322 101.966 -1.79079 GPRESSAVG: 55360 -118.547 28.5353 101.905 -6.61636 58.5861 118.759 64.1654 102.423 -3.24137 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 55360 CPU: 327.963, 0.00576443/step Wall: 327.963, 0.00576444/step, 0.000704542 hours remaining, 243.605469 MB of memory in use. ENERGY: 55360 2224.1601 12508.8123 13905.2239 145.6912 -238577.4407 10098.0230 89.8413 0.0000 25790.3166 -173815.3723 148.2173 -199605.6889 -173631.3591 147.9652 -278.5810 -249.5640 753537.6563 -20.3731 -21.0674 PRESSURE: 55400 102.156 135.29 -19.4955 67.2419 48.6642 148.194 -50.5462 156.041 233.341 GPRESSURE: 55400 172.393 112.594 -8.6828 67.6935 46.7791 153.515 -21.8672 170.926 271.817 PRESSAVG: 55400 -5.49458 7.07852 -2.23438 -58.2767 -15.0375 75.4788 -32.6922 68.1564 -18.0539 GPRESSAVG: 55400 -3.63284 14.472 2.78646 -65.1928 -15.6211 75.7952 -37.2187 74.5968 -18.4591 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 55400 CPU: 328.19, 0.00567859/step Wall: 328.19, 0.00567859/step, 0.000630954 hours remaining, 243.605469 MB of memory in use. ENERGY: 55400 2213.7221 12541.0606 13907.3852 142.7638 -238661.8363 10274.6061 88.2027 0.0000 25740.7718 -173753.3240 147.9326 -199494.0958 -173573.2369 147.9213 128.0537 163.6630 753255.9462 -12.8620 -12.5710 PRESSURE: 55440 -70.9981 -46.2302 74.7244 -127.686 -3.37794 -128.251 68.2287 -109.401 56.6698 GPRESSURE: 55440 -75.2994 -45.2092 13.2396 -102.148 76.7405 -165.774 30.2278 -93.2818 77.4386 PRESSAVG: 55440 -79.053 32.1784 -42.7938 -42.1898 92.5283 -5.89768 -64.4779 10.0359 28.7635 GPRESSAVG: 55440 -82.2881 32.0742 -50.6937 -36.3741 93.8919 -5.95804 -59.6513 3.42301 30.9041 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 55440 CPU: 328.421, 0.00576697/step Wall: 328.421, 0.00576697/step, 0.000576697 hours remaining, 243.605469 MB of memory in use. ENERGY: 55440 2195.1009 12496.9821 13924.0579 145.3822 -238579.3306 10138.3813 84.1695 0.0000 25891.8803 -173703.3764 148.8010 -199595.2567 -173519.8022 148.2174 -5.9021 26.2933 753311.0122 14.0796 14.1693 PRESSURE: 55480 -126.627 -44.5197 -139.782 -86.1528 11.1864 72.2833 -128.045 129.632 -413.14 GPRESSURE: 55480 -82.6969 -81.1697 -119.906 -85.9966 24.4486 36.3899 -122.47 125.039 -386.618 PRESSAVG: 55480 -46.0276 18.6367 -18.3176 -48.1348 -0.0420834 -58.8078 -11.1945 -24.4997 10.5375 GPRESSAVG: 55480 -45.2068 10.2242 -15.4014 -45.6038 1.13911 -65.2485 -10.8792 -12.6883 8.64764 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 55480 CPU: 328.647, 0.00565481/step Wall: 328.647, 0.0056548/step, 0.000502649 hours remaining, 243.605469 MB of memory in use. ENERGY: 55480 2187.7967 12596.0674 13875.6084 150.0475 -238619.1164 10236.9387 86.3765 0.0000 25829.5555 -173656.7257 148.4428 -199486.2812 -173476.0543 148.5448 -176.1934 -148.2887 753588.5874 -11.8440 -11.8067 PRESSURE: 55520 -78.5726 43.5671 -150.063 36.4455 -245.477 -131.08 -103.554 -73.0831 -50.5291 GPRESSURE: 55520 -92.8667 -2.84843 -102.442 7.69659 -159.698 -124.576 -108.229 6.82544 -25.2231 PRESSAVG: 55520 -32.8263 -4.62707 43.4711 -22.7451 79.4071 3.09596 74.3581 59.4623 15.0629 GPRESSAVG: 55520 -29.3066 0.591346 48.9037 -29.4319 78.6682 11.2723 64.1464 45.4465 11.2267 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 55520 CPU: 328.876, 0.00572522/step Wall: 328.876, 0.00572523/step, 0.000445295 hours remaining, 243.605469 MB of memory in use. ENERGY: 55520 2175.8174 12505.2067 13946.1227 144.5965 -238457.0413 10125.5523 90.5065 0.0000 25789.2516 -173679.9877 148.2112 -199469.2393 -173491.6619 148.3595 -124.8596 -92.5960 754136.5902 20.5479 20.1961 PRESSURE: 55560 218.568 -232.694 79.1661 -225.488 226.214 -62.4868 73.3995 -28.4572 -181.006 GPRESSURE: 55560 229.011 -150.821 86.2542 -209.661 222.827 -58.7513 84.2715 -6.11591 -97.6917 PRESSAVG: 55560 -12.3126 -82.2709 2.74689 -79.5735 45.7122 -142.775 20.4672 -89.8931 -15.4091 GPRESSAVG: 55560 -12.4354 -76.1049 2.98377 -83.7807 39.9611 -145.111 19.9799 -86.245 -9.88806 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 55560 CPU: 329.108, 0.00579943/step Wall: 329.108, 0.00579943/step, 0.000386628 hours remaining, 243.605469 MB of memory in use. ENERGY: 55560 2198.9297 12517.8106 13928.2232 152.8329 -238469.1474 10087.8283 86.9223 0.0000 25845.7723 -173650.8281 148.5360 -199496.6004 -173465.1041 148.2430 87.9255 118.0490 753031.0729 5.9968 5.8792 PRESSURE: 55600 43.7367 -62.3241 -120.129 -36.0639 -82.5785 -58.2533 -115.55 -62.8407 -292.766 GPRESSURE: 55600 49.3736 -70.7385 -120.422 -40.2214 -33.6077 -144.531 -113.316 -14.7583 -240.957 PRESSAVG: 55600 -2.10051 12.6171 58.1986 26.8387 35.7925 5.62121 52.1356 15.9053 9.78562 GPRESSAVG: 55600 -6.48905 2.22642 52.5891 36.0517 40.9745 5.38008 58.8681 14.9494 8.50094 TIMING: 55600 CPU: 329.337, 0.00573988/step Wall: 329.337, 0.00573988/step, 0.000318882 hours remaining, 243.605469 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: 55600 2177.8891 12499.4722 13898.1194 154.1285 -238440.9973 10115.5504 85.0145 0.0000 25944.6597 -173566.1635 149.1043 -199510.8231 -173373.8456 148.3748 -110.5359 -75.0638 753451.1062 14.4925 14.3288 PRESSURE: 55640 167.805 -18.5122 74.2841 13.8227 103.44 8.45993 67.576 -34.425 -264.789 GPRESSURE: 55640 132.42 -12.1587 93.3394 19.4175 186.757 -31.3761 67.5198 35.109 -218.169 PRESSAVG: 55640 -19.4624 -36.7553 -46.8589 -6.74296 41.2793 -28.7839 -46.7563 -58.2614 41.252 GPRESSAVG: 55640 -19.5325 -27.2724 -45.542 -12.9758 47.2078 -24.8667 -54.2349 -62.9517 36.1692 TIMING: 55640 CPU: 329.566, 0.00571499/step Wall: 329.566, 0.00571499/step, 0.000253999 hours remaining, 243.566406 MB of memory in use. ENERGY: 55640 2202.4560 12519.4648 13918.9284 148.8470 -238688.6087 10330.7677 87.9482 0.0000 25920.8786 -173559.3180 148.9676 -199480.1966 -173375.5322 148.5882 2.1521 33.6697 753408.7890 21.0230 21.2815 PRESSURE: 55680 -335.529 -12.525 -40.3809 -29.2036 -85.524 209.101 5.8775 155.191 -12.1664 GPRESSURE: 55680 -241.113 -10.535 -71.7356 -53.7067 -113.706 212.541 -56.1005 85.1602 7.16566 PRESSAVG: 55680 -11.7489 -81.4682 27.8228 -66.6308 41.6013 84.1929 44.0379 24.211 17.8013 GPRESSAVG: 55680 -5.01465 -93.3389 24.0474 -64.0545 35.0731 81.7516 52.6079 26.0267 16.9713 TIMING: 55680 CPU: 329.796, 0.00574166/step Wall: 329.796, 0.00574166/step, 0.000191389 hours remaining, 243.566406 MB of memory in use. ENERGY: 55680 2217.7644 12603.1892 13870.0248 143.0216 -238512.0524 10188.6870 85.7868 0.0000 25867.8657 -173535.7128 148.6630 -199403.5785 -173355.4380 148.5920 -144.4065 -115.8842 753490.3528 15.8846 15.6766 PRESSURE: 55720 -19.1796 88.7881 -16.4802 23.4399 -186.329 -87.3209 25.221 -107.208 -47.0459 GPRESSURE: 55720 -22.9784 123.638 -88.3895 34.1394 -146.613 -175.542 92.3267 -4.84769 17.5435 PRESSAVG: 55720 -82.4792 88.1909 -94.4061 45.1474 15.425 4.92789 -43.7355 -31.7461 5.07351 GPRESSAVG: 55720 -88.0265 83.0147 -87.7566 50.6116 17.1757 6.18024 -41.2158 -30.6162 10.3488 TIMING: 55720 CPU: 330.024, 0.00570604/step Wall: 330.024, 0.00570604/step, 0.000126801 hours remaining, 243.566406 MB of memory in use. ENERGY: 55720 2233.9465 12639.2703 13890.7749 139.8537 -238580.1978 10247.4993 84.3621 0.0000 25861.5143 -173482.9767 148.6265 -199344.4910 -173300.8521 148.6625 -84.1849 -50.6828 753041.6887 -20.6602 -20.1673 PRESSURE: 55760 -345.265 209.183 0.485756 138.519 -90.7731 29.0071 23.8238 -15.1453 -12.3511 GPRESSURE: 55760 -231.5 226.957 33.8675 96.5897 -70.5679 41.2144 73.2128 -45.2593 -50.6617 PRESSAVG: 55760 -73.4923 107.859 41.303 36.9362 59.7489 -6.35237 68.2022 -31.9707 21.8182 GPRESSAVG: 55760 -69.7546 116.082 43.9116 29.4866 58.7895 -11.3993 65.8357 -33.1227 18.493 TIMING: 55760 CPU: 330.254, 0.00574006/step Wall: 330.254, 0.00574006/step, 6.37785e-05 hours remaining, 243.605469 MB of memory in use. ENERGY: 55760 2234.1902 12614.7647 13924.1923 145.6487 -238549.6472 10135.8070 82.8511 0.0000 25877.7084 -173534.4849 148.7195 -199412.1933 -173347.6162 148.8592 -149.4629 -117.5766 752725.7507 2.6916 2.5093 PRESSURE: 55800 -94.1818 143.33 -85.3909 70.209 -70.8665 -86.428 -106.27 -98.8692 244.341 GPRESSURE: 55800 -82.0523 136.123 -138.89 54.3425 -13.8446 -54.0517 -90.5738 -86.7434 268.08 PRESSAVG: 55800 -80.1643 105.991 68.0683 31.4378 73.6479 -37.9665 73.9982 -61.212 -26.804 GPRESSAVG: 55800 -82.2763 111.783 64.6304 30.8425 72.4982 -31.4332 72.4575 -55.163 -22.9473 TIMING: 55800 CPU: 330.484, 0.00575124/step Wall: 330.484, 0.00575124/step, 0 hours remaining, 243.605469 MB of memory in use. ENERGY: 55800 2231.2220 12468.5840 13941.6898 149.3084 -238475.1763 10165.4874 86.4982 0.0000 25889.9686 -173542.4179 148.7900 -199432.3865 -173356.5806 148.6771 26.4308 57.3943 752925.7781 -11.1068 -10.9084 TCL: Setting parameter langevintemp to 152 TCL: Setting parameter langevinpistontemp to 152 TCL: Running for 600 steps PRESSURE: 55800 -92.7406 143.629 -85.6156 70.5087 -71.8419 -85.8876 -106.495 -98.3287 244.06 GPRESSURE: 55800 -81.8692 135.806 -138.822 54.0265 -14.5823 -53.6396 -90.506 -86.3313 268.311 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 55800 2231.2220 12468.5840 13941.6898 149.3084 -238475.1764 10165.4874 86.4982 0.0000 25889.3074 -173543.0792 148.7862 -199432.3866 -173356.1476 148.7862 26.4923 57.2866 752925.7781 26.4923 57.2866 PRESSURE: 55840 -219.442 -30.9865 -113.642 -71.7807 -158.597 92.1197 -150.618 46.6801 185.384 GPRESSURE: 55840 -158.372 -120.166 -142.211 -63.8965 -119.851 81.7276 -148.148 -71.2672 184.708 PRESSAVG: 55840 8.37314 34.4386 17.5312 -20.9782 -26.3553 12.7762 -25.7098 -4.93146 8.02921 GPRESSAVG: 55840 6.62009 24.2509 15.0614 -18.7641 -25.6614 8.87154 -26.3494 -10.1512 9.14129 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 55840 CPU: 330.73, 0.00582483/step Wall: 330.73, 0.00582483/step, 0.000906084 hours remaining, 243.605469 MB of memory in use. ENERGY: 55840 2215.7641 12597.5280 13897.6119 154.4198 -238422.8185 10070.9247 93.1851 0.0000 25833.6204 -173559.7644 148.4662 -199393.3848 -173375.1883 148.8486 -64.2182 -31.1716 753353.4825 -3.3177 -3.3000 PRESSURE: 55880 180.05 -3.66599 155.426 -21.1522 -76.1441 -70.491 120.499 -89.466 -51.1055 GPRESSURE: 55880 182.814 47.9799 251.1 -50.8628 15.2851 -44.6751 52.8101 -81.8322 -51.6214 PRESSAVG: 55880 -56.745 -35.8512 51.2988 -67.3647 -11.4475 73.2893 17.9941 23.0948 40.6066 GPRESSAVG: 55880 -56.1265 -34.9712 50.581 -62.0349 -7.84228 72.9302 16.6883 25.6714 36.5542 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 55880 CPU: 330.957, 0.00569033/step Wall: 330.957, 0.00569033/step, 0.000821936 hours remaining, 243.605469 MB of memory in use. ENERGY: 55880 2220.0476 12459.1775 13917.4215 151.3426 -238367.4742 10127.7303 90.5947 0.0000 25894.9009 -173506.2591 148.8184 -199401.1600 -173318.6033 148.8465 17.6000 48.8258 753535.0004 -9.1953 -9.1382 PRESSURE: 55920 -12.8947 20.6994 77.2741 28.7629 -23.2182 188.881 69.1362 196.117 -57.6522 GPRESSURE: 55920 -10.7981 5.5457 93.4619 -77.4341 42.4641 158.334 69.3907 125.815 -14.5073 PRESSAVG: 55920 9.20747 -52.9616 5.21791 -49.3302 114.214 72.3876 -22.3323 74.999 -4.95134 GPRESSAVG: 55920 10.2861 -51.888 7.5399 -60.0532 111.96 74.4374 -19.0358 76.6752 -3.83059 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 55920 CPU: 331.185, 0.00570779/step Wall: 331.185, 0.00570779/step, 0.000761039 hours remaining, 243.605469 MB of memory in use. ENERGY: 55920 2216.3136 12516.9788 13917.6416 149.1833 -238381.3507 10043.2275 88.2903 0.0000 25930.5837 -173519.1321 149.0234 -199449.7158 -173335.6034 148.7044 -31.2550 5.7196 753227.4057 39.4900 39.4718 PRESSURE: 55960 -121.292 -190.939 -85.3289 -161.839 -56.9544 -102.332 -86.2912 -100.076 -112.721 GPRESSURE: 55960 -164.273 -153.654 -99.1514 -32.8997 1.51367 -147.627 -129.778 3.04843 -35.6184 PRESSAVG: 55960 -28.2037 -32.6337 -54.3658 -15.2436 -2.23971 54.7177 -48.3071 59.8212 -31.008 GPRESSAVG: 55960 -29.4261 -24.4198 -55.0666 -7.95695 -6.20434 56.4678 -47.7539 57.9847 -25.6315 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 55960 CPU: 331.414, 0.00570249/step Wall: 331.414, 0.0057025/step, 0.000696972 hours remaining, 243.605469 MB of memory in use. ENERGY: 55960 2250.1263 12526.3179 13906.4114 147.4492 -238233.7064 9945.5211 84.5487 0.0000 25916.9893 -173456.3424 148.9453 -199373.3317 -173272.9680 148.6905 -96.9893 -66.1258 753519.8683 -20.4838 -20.4207 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 56000 WRITING COORDINATES TO RESTART FILE AT STEP 56000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 56000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 56000 58.2589 14.1212 33.3924 51.1651 32.5315 148.189 37.7738 133.418 -117.891 GPRESSURE: 56000 84.3665 -4.38296 -32.8792 18.7159 63.0619 184.179 33.216 90.3488 -73.3607 PRESSAVG: 56000 2.44761 1.17661 4.14942 35.4462 -24.3231 39.6981 7.00475 31.3046 0.31722 GPRESSAVG: 56000 -0.0778864 -6.69375 1.07635 31.1908 -18.6532 36.7368 4.83948 29.8819 -2.51986 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 56000 CPU: 334.057, 0.0660948/step Wall: 334.057, 0.0660947/step, 0.00734386 hours remaining, 243.605469 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: 56000 2237.6224 12518.1566 13931.6967 161.1421 -238573.9592 10278.7621 82.1187 0.0000 25917.9645 -173446.4961 148.9509 -199364.4606 -173257.1601 148.7338 -9.0335 24.6892 752603.6061 -7.1861 -7.0837 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56000 PRESSURE: 56040 30.9286 38.6608 -67.5027 54.4595 38.5 -83.7189 -58.1396 -98.4577 -389.877 GPRESSURE: 56040 45.2146 18.8737 -75.0273 50.7783 62.9396 -72.9981 -59.3655 -86.3132 -335.593 PRESSAVG: 56040 -7.41438 -50.8071 -40.0355 -22.1388 -7.43955 -49.0727 -35.9655 -62.8278 -31.2917 GPRESSAVG: 56040 -0.568954 -41.7109 -38.4224 -18.454 -9.53931 -50.3874 -30.6428 -65.2498 -35.8922 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 56040 CPU: 335.283, 0.0306298/step Wall: 335.283, 0.0306298/step, 0.00306298 hours remaining, 243.605469 MB of memory in use. ENERGY: 56040 2213.9026 12580.0568 13954.0823 154.1413 -238624.2426 10249.3000 79.6131 0.0000 25956.8391 -173436.3073 149.1743 -199393.1465 -173254.4161 148.9916 -106.8162 -75.8129 752661.7156 -15.3819 -15.3335 PRESSURE: 56080 30.2567 -73.095 -123.853 -86.5318 -65.4785 9.68311 -121.817 -29.5955 245.903 GPRESSURE: 56080 15.6925 -85.5142 -88.6021 -76.3812 21.2654 27.0793 -237.935 6.69382 288.848 PRESSAVG: 56080 -73.3443 27.6982 -43.9211 31.7517 70.1592 39.7179 -32.6089 3.1403 -12.5362 GPRESSAVG: 56080 -74.3309 21.398 -38.816 28.0238 70.4599 44.916 -42.6965 6.98321 -10.7542 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 56080 CPU: 335.514, 0.00578729/step Wall: 335.514, 0.00578729/step, 0.000514426 hours remaining, 243.605469 MB of memory in use. ENERGY: 56080 2208.7240 12540.4004 13910.0384 156.5897 -238717.3256 10435.4126 87.9545 0.0000 25985.3099 -173392.8962 149.3379 -199378.2060 -173205.3829 148.8430 70.2272 108.6019 752649.8107 -5.2404 -4.8751 PRESSURE: 56120 -63.1298 29.5098 102.494 -3.2736 27.7769 -252.017 107.269 -273.858 13.0396 GPRESSURE: 56120 -79.8713 18.0547 121.008 10.8588 28.074 -251.964 136.99 -239.856 117.382 PRESSAVG: 56120 -44.335 -22.9629 5.92034 -51.7611 45.4237 43.1269 9.9953 18.7052 20.4589 GPRESSAVG: 56120 -50.3659 -25.5518 3.8773 -47.848 49.4461 43.5784 13.5219 12.2075 22.5096 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 56120 CPU: 335.744, 0.00575846/step Wall: 335.744, 0.00575846/step, 0.00044788 hours remaining, 243.605469 MB of memory in use. ENERGY: 56120 2217.4615 12622.8407 13936.0569 119.4504 -238526.7778 10143.6938 87.8260 0.0000 26017.6494 -173381.7991 149.5238 -199399.4485 -173196.4314 149.4676 -7.4378 21.8616 753043.2835 7.1826 7.1966 PRESSURE: 56160 -230.947 -39.5177 -12.4505 -73.8756 -63.8296 237.766 25.1455 247.804 -104.191 GPRESSURE: 56160 -159.722 31.4925 -31.422 -177.626 -0.0308727 309.67 128.803 104.678 -138.191 PRESSAVG: 56160 -37.7731 -50.1828 65.1273 -82.6184 92.2869 -15.1728 79.6199 -21.6741 -3.29908 GPRESSAVG: 56160 -30.0534 -45.0876 60.3483 -90.1378 88.5943 -14.0544 76.9299 -17.9139 -6.26255 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 56160 CPU: 335.973, 0.00570658/step Wall: 335.973, 0.00570658/step, 0.000380439 hours remaining, 243.605469 MB of memory in use. ENERGY: 56160 2198.2143 12644.7449 13898.9090 131.7656 -238048.7021 9722.2912 85.2167 0.0000 25981.2583 -173386.3022 149.3146 -199367.5605 -173202.1597 149.0708 -132.9893 -99.3146 753692.6036 17.0716 17.4261 PRESSURE: 56200 -155.149 -16.8889 42.5984 -30.8541 48.4081 66.3529 77.2385 82.516 -81.8417 GPRESSURE: 56200 -118.164 -49.8281 35.8214 47.6709 125.596 76.6433 75.803 130.239 -96.0574 PRESSAVG: 56200 -146.252 -43.1607 -29.2204 -71.6493 87.9047 25.7336 14.3745 41.5503 4.00649 GPRESSAVG: 56200 -150.309 -45.7523 -18.3552 -66.3785 89.5192 19.5557 14.8011 47.0281 5.24144 TIMING: 56200 CPU: 336.205, 0.00580342/step Wall: 336.205, 0.00580342/step, 0.000322412 hours remaining, 243.566406 MB of memory in use. ENERGY: 56200 2245.7478 12597.8035 13932.6184 137.0071 -238135.0283 9833.8204 83.2588 0.0000 26043.3948 -173261.3776 149.6717 -199304.7724 -173074.2447 149.2460 -62.8607 -29.5418 753585.9370 -18.1136 -18.5161 LDB: ============= START OF LOAD BALANCING ============== 348.724 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 348.724 LDB: =============== DONE WITH MIGRATION ================ 348.726 PRESSURE: 56240 -276.242 -54.8931 61.2638 -60.0707 -213.13 -69.8727 88.7129 -40.3755 -56.3657 GPRESSURE: 56240 -270.308 -111.654 103.043 -85.1953 -113.645 -100.794 71.0011 -62.6288 -69.4383 PRESSAVG: 56240 -154.156 -13.5988 -48.8391 -22.3492 120.597 -84.6949 -23.1376 -59.6394 5.78886 GPRESSAVG: 56240 -151.221 -12.9491 -55.971 -26.3679 115.578 -79.3428 -17.134 -61.4224 9.29213 TIMING: 56240 CPU: 336.442, 0.00591794/step Wall: 336.442, 0.00591794/step, 0.00026302 hours remaining, 243.281250 MB of memory in use. ENERGY: 56240 2226.8533 12564.4811 13929.6952 145.2983 -238238.7787 9868.3810 85.6196 0.0000 26169.9168 -173248.5335 150.3989 -199418.4504 -173066.7093 149.6220 -181.9127 -151.1305 753248.8617 -9.2570 -8.7835 PRESSURE: 56280 -188.211 -58.7376 26.034 -77.5749 -19.975 -200.213 78.667 -198.386 -318.629 GPRESSURE: 56280 -198.926 -89.9948 -19.833 55.9568 21.9843 -140.141 96.5209 -232.689 -249.205 PRESSAVG: 56280 25.67 -78.8625 20.8017 -92.163 -3.18185 -21.4964 63.6984 -4.26874 -5.26627 GPRESSAVG: 56280 19.9022 -87.8629 17.914 -85.8232 5.75807 -22.6261 57.1593 -6.23045 -8.35139 TIMING: 56280 CPU: 336.676, 0.0058559/step Wall: 336.676, 0.0058559/step, 0.000195197 hours remaining, 243.281250 MB of memory in use. ENERGY: 56280 2221.4234 12622.0451 13954.2211 146.5310 -238461.6997 10205.2166 85.2191 0.0000 26048.9881 -173178.0555 149.7039 -199227.0436 -172991.7639 149.7965 -175.6052 -142.0488 753197.5811 5.7406 5.7696 LDB: ============= START OF LOAD BALANCING ============== 349.311 LDB: Largest compute 2330 load 0.067940 is 18.8% of average load 0.360905 LDB: Average compute 0.009957 is 2.8% of average load 0.360905 LDB: TIME 349.313 LOAD: AVG 0.360905 MAX 0.404306 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 None MEM: 243.281 MB LDB: TIME 349.313 LOAD: AVG 0.360905 MAX 0.404306 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 243.281 MB LDB: TIME 349.313 LOAD: AVG 0.360905 MAX 0.404306 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 243.281 MB LDB: ============== END OF LOAD BALANCING =============== 349.315 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 349.318 PRESSURE: 56320 -89.7119 -20.4985 -119.026 -12.9099 173.669 -102.352 -96.1297 -155.835 182.645 GPRESSURE: 56320 2.91017 63.4701 -72.1867 -133.771 189.074 -56.2945 -98.0742 -142.941 171.002 PRESSAVG: 56320 -58.3492 -51.6532 -130.759 -59.4543 82.7978 -55.7414 -87.7848 -75.7001 1.93178 GPRESSAVG: 56320 -55.0574 -39.9441 -128.614 -62.7085 78.4638 -61.1585 -81.1923 -74.4486 2.15676 TIMING: 56320 CPU: 336.918, 0.00604744/step Wall: 336.918, 0.00604743/step, 0.000134387 hours remaining, 243.558594 MB of memory in use. ENERGY: 56320 2215.4712 12644.5919 13958.2011 148.4931 -238516.8338 10207.7368 82.7909 0.0000 26070.3144 -173189.2345 149.8265 -199259.5489 -173001.1428 149.5593 88.8673 120.9952 752778.8318 8.7935 8.5211 PRESSURE: 56360 96.9366 -167.752 -57.0384 -134.037 -57.4865 42.3905 -49.3321 -50.8345 184.352 GPRESSURE: 56360 37.2529 -195.187 -9.75152 -38.8901 37.3535 82.8393 -18.988 9.31338 240.856 PRESSAVG: 56360 -23.4458 -67.0204 39.0153 -46.7216 41.539 -19.3823 59.7607 -102.785 29.8839 GPRESSAVG: 56360 -22.9654 -71.2956 39.0977 -45.2124 41.3693 -16.6646 55.3797 -106.738 30.5592 TIMING: 56360 CPU: 337.15, 0.00581647/step Wall: 337.15, 0.00581647/step, 6.46275e-05 hours remaining, 243.558594 MB of memory in use. ENERGY: 56360 2237.5413 12628.3567 13956.2656 141.3473 -238725.4738 10377.9116 79.2378 0.0000 26096.2717 -173208.5418 149.9756 -199304.8135 -173025.2006 149.9415 74.6006 105.1541 752306.0468 15.9923 16.3211 PRESSURE: 56400 -92.6419 72.2985 86.955 107.973 -93.2929 117.269 54.8486 79.9921 -22.5247 GPRESSURE: 56400 -22.3539 22.9008 100.251 205.643 -88.801 122.219 26.7522 -33.9839 -1.96497 PRESSAVG: 56400 -20.1479 3.93211 4.9089 36.4792 3.61788 -24.4104 -9.30532 -86.4979 -13.0862 GPRESSAVG: 56400 -14.0818 8.04527 6.8422 38.7947 -1.8277 -22.8077 -7.25508 -81.7424 -13.1431 TIMING: 56400 CPU: 337.38, 0.00573826/step Wall: 337.38, 0.00573826/step, 0 hours remaining, 243.601562 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: 56400 2182.5413 12590.7727 13915.8506 151.3952 -238106.4772 9897.2374 85.9375 0.0000 26145.9290 -173136.8135 150.2610 -199282.7425 -172953.6958 150.0212 -69.4865 -37.7066 753427.9211 -9.8721 -9.6842 TCL: Setting parameter langevintemp to 153 TCL: Setting parameter langevinpistontemp to 153 TCL: Running for 600 steps PRESSURE: 56400 -93.7781 73.8836 86.5651 109.558 -93.4391 115.926 54.4586 78.649 -24.4659 GPRESSURE: 56400 -22.2177 23.3089 100.08 206.051 -88.6055 122.109 26.5815 -34.0939 -2.0563 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 56400 2182.5413 12590.7727 13915.8506 151.3952 -238106.4771 9897.2374 85.9375 0.0000 26145.2634 -173137.4790 150.2572 -199282.7424 -172956.0981 150.2572 -70.5610 -37.6265 753427.9211 -70.5610 -37.6265 PRESSURE: 56440 168.825 -23.0933 54.9318 15.4812 84.5345 -48.8696 -35.1494 -61.3781 33.2704 GPRESSURE: 56440 142.59 -20.3082 46.4274 -36.0624 144.171 -46.1792 -24.3387 -22.7636 93.5098 PRESSAVG: 56440 -30.3999 25.9133 42.6487 66.2968 67.7385 -5.27818 -32.662 -22.7788 23.7389 GPRESSAVG: 56440 -40.164 20.6942 40.3824 62.3809 72.0191 -10.0731 -30.037 -21.3453 28.8522 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 56440 CPU: 337.622, 0.0057257/step Wall: 337.622, 0.0057257/step, 0.000890665 hours remaining, 243.562500 MB of memory in use. ENERGY: 56440 2221.0826 12629.6284 13945.6466 141.4910 -238387.0958 10226.1784 91.8826 0.0000 26077.4546 -173053.7316 149.8675 -199131.1862 -172870.4621 149.9594 95.5432 126.7568 753236.5781 20.3592 20.2357 PRESSURE: 56480 -99.9343 -130.502 136.261 -134.468 -64.1611 -65.7804 107.717 -65.697 -101.857 GPRESSURE: 56480 -27.6855 -187.606 157.299 -211.915 -53.008 -76.9565 20.1575 12.2766 -84.4741 PRESSAVG: 56480 36.9442 -69.7299 18.0918 -49.6886 -24.7585 24.8059 -37.2968 17.3735 2.16205 GPRESSAVG: 56480 45.8116 -67.0927 20.4482 -44.417 -28.5937 22.4203 -37.997 14.3415 -3.08199 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 56480 CPU: 337.851, 0.00572745/step Wall: 337.851, 0.00572745/step, 0.000827298 hours remaining, 243.562500 MB of memory in use. ENERGY: 56480 2259.6490 12627.4136 13932.5242 126.3442 -238527.2728 10305.7374 93.9732 0.0000 26138.0855 -173043.5456 150.2159 -199181.6311 -172855.3444 150.1057 -88.6509 -55.0559 753396.4667 4.7826 4.7120 PRESSURE: 56520 -353.579 157.255 -27.4956 119.97 69.4243 143.582 4.71552 116.747 167.627 GPRESSURE: 56520 -340.767 189.113 -34.655 142.772 125.538 158.31 -26.1476 74.1406 196.734 PRESSAVG: 56520 -64.6172 -41.9922 73.3376 -63.6635 73.3774 63.2638 73.404 49.978 -33.405 GPRESSAVG: 56520 -69.1629 -37.6119 68.6559 -69.8461 78.6339 64.5228 63.0079 53.5114 -33.0863 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 56520 CPU: 338.082, 0.00576516/step Wall: 338.082, 0.00576516/step, 0.000768688 hours remaining, 243.601562 MB of memory in use. ENERGY: 56520 2243.4034 12526.6123 13938.7161 145.1012 -238307.8018 10090.8917 86.8630 0.0000 26205.9458 -173070.2683 150.6059 -199276.2142 -172880.3750 150.1273 -38.8425 -6.1648 753897.5725 -8.2149 -7.8718 PRESSURE: 56560 -66.3018 173.942 -49.3607 113.275 -81.4023 98.3403 -19.3874 113.996 -304.852 GPRESSURE: 56560 -39.9651 80.0955 -94.6045 65.1935 -57.6106 23.943 10.7691 102.244 -256.278 PRESSAVG: 56560 -51.3068 -5.49019 -74.1098 -55.9511 40.1747 23.8521 -37.4203 16.0416 -6.20238 GPRESSAVG: 56560 -51.2785 -2.76233 -71.7896 -51.106 38.516 31.7044 -23.8731 15.6573 -5.09422 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 56560 CPU: 338.309, 0.00568567/step Wall: 338.309, 0.00568568/step, 0.000694916 hours remaining, 243.601562 MB of memory in use. ENERGY: 56560 2253.4624 12643.0383 13888.5804 150.0787 -238316.2547 10085.5020 85.1494 0.0000 26153.3155 -173057.1280 150.3035 -199210.4435 -172875.3597 150.0899 -150.8520 -117.9514 754301.6431 -5.7782 -5.9522 PRESSURE: 56600 -81.2284 -13.3631 12.2268 -63.3425 -50.9782 -15.7934 39.9863 -12.0587 443.977 GPRESSURE: 56600 -83.5159 27.1445 -25.6609 -36.6567 85.8423 43.0455 20.2188 -47.219 417.974 PRESSAVG: 56600 -46.2247 55.7825 -26.5038 -3.73993 56.3931 57.7632 5.62408 75.2943 37.3628 GPRESSAVG: 56600 -49.518 50.9021 -21.3199 -6.05629 59.9045 55.2551 3.8657 69.2395 36.6002 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 56600 CPU: 338.539, 0.00573781/step Wall: 338.539, 0.00573781/step, 0.000637534 hours remaining, 243.601562 MB of memory in use. ENERGY: 56600 2213.6569 12661.9015 13931.4693 158.5356 -238514.4001 10220.6619 85.0023 0.0000 26220.7457 -173022.4268 150.6910 -199243.1726 -172834.1720 150.2411 103.9236 140.1000 753579.8670 15.8438 15.6622 PRESSURE: 56640 -162.826 6.86339 -135.026 -10.6405 342.259 -68.0263 -138.645 -71.8322 479.232 GPRESSURE: 56640 -46.7671 4.06983 -150.258 -9.07496 330.226 -62.9583 -111.314 24.0282 477.075 PRESSAVG: 56640 -2.41602 -7.72693 14.1667 -42.2736 116.084 -4.00961 25.8536 -3.97056 -6.77309 GPRESSAVG: 56640 3.39026 -13.693 10.9506 -33.5971 112.214 -9.06514 20.2066 9.11638 -8.52119 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 56640 CPU: 338.768, 0.00573159/step Wall: 338.768, 0.00573159/step, 0.000573159 hours remaining, 243.601562 MB of memory in use. ENERGY: 56640 2264.0501 12686.4869 13943.0501 144.0190 -238424.5817 10194.1170 86.4018 0.0000 26105.1346 -173001.3223 150.0266 -199106.4569 -172818.6405 150.2242 219.5550 253.5113 752430.3067 35.6315 35.6943 PRESSURE: 56680 -31.3209 53.0163 78.819 78.8617 -31.2367 196.444 89.7201 149.86 -10.031 GPRESSURE: 56680 -12.9417 45.2097 68.7024 -23.8572 44.2747 148.962 18.2523 170.314 -11.5455 PRESSAVG: 56680 -57.3492 -95.366 9.42382 -91.817 75.3215 30.6557 2.52685 1.56979 27.1236 GPRESSAVG: 56680 -61.7246 -96.0058 12.0494 -93.8487 73.813 34.2128 7.94603 -4.97967 32.9411 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 56680 CPU: 338.997, 0.00573524/step Wall: 338.997, 0.00573525/step, 0.0005098 hours remaining, 243.601562 MB of memory in use. ENERGY: 56680 2248.2125 12651.2383 13976.5608 158.9616 -238274.9555 10050.4901 94.2229 0.0000 26154.0766 -172941.1927 150.3078 -199095.2693 -172753.5799 150.2664 -24.1962 6.5959 752849.9561 15.0320 15.0098 PRESSURE: 56720 -53.8149 -60.7183 -32.965 -44.7727 -114.481 -29.9866 -14.2677 -48.1834 -28.0228 GPRESSURE: 56720 -38.1824 -12.6899 -21.1087 -12.1003 -29.7998 -54.6056 76.3342 34.4484 -29.3199 PRESSAVG: 56720 -118.421 -30.6342 18.3356 -3.03884 84.8144 30.0343 32.7802 1.2899 -24.9136 GPRESSAVG: 56720 -113.5 -25.5919 14.8882 -2.54502 82.7007 35.1425 36.6006 0.478079 -27.6402 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 56720 CPU: 339.225, 0.00570307/step Wall: 339.225, 0.00570307/step, 0.000443572 hours remaining, 243.523438 MB of memory in use. ENERGY: 56720 2213.2917 12729.6947 13918.4015 142.3568 -238398.4817 10230.9292 97.8924 0.0000 26143.5519 -172922.3634 150.2474 -199065.9153 -172737.8736 150.4497 -65.4395 -32.4340 752994.0871 -19.5067 -19.4797 PRESSURE: 56760 -255.502 2.32112 107.108 3.68204 105.503 -65.9298 97.3085 -83.1441 -181.234 GPRESSURE: 56760 -229.452 -92.4414 78.0342 20.8883 78.6095 -91.0627 75.083 16.3359 -80.4105 PRESSAVG: 56760 -106.755 -20.902 87.286 -14.2206 78.0702 73.4527 97.3361 57.7465 9.77703 GPRESSAVG: 56760 -109.649 -26.8206 88.3548 -22.3642 80.7165 63.5523 97.7984 54.9841 9.28389 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 56760 CPU: 339.457, 0.00578388/step Wall: 339.457, 0.00578388/step, 0.000385592 hours remaining, 243.562500 MB of memory in use. ENERGY: 56760 2247.0795 12708.1385 13889.6096 144.9647 -238357.3456 10085.6711 96.5961 0.0000 26275.1060 -172910.1800 151.0034 -199185.2861 -172722.9760 150.6233 -110.4110 -77.0844 753098.9170 -6.3025 -6.5495 PRESSURE: 56800 71.0235 -43.6732 -200.656 -62.547 -89.6369 -71.8213 -243.43 -48.3982 107.959 GPRESSURE: 56800 63.0497 31.9199 -86.3521 -57.4176 9.98925 -47.1971 -148.514 33.2308 118.344 PRESSAVG: 56800 -39.0383 1.15927 -9.11774 -3.6898 25.8949 -15.0858 -29.8145 -14.649 22.4422 GPRESSAVG: 56800 -40.6843 9.42382 -10.8506 2.19032 29.3728 -6.21957 -33.8417 -16.2583 20.4931 TIMING: 56800 CPU: 339.686, 0.00574218/step Wall: 339.686, 0.00574219/step, 0.000319011 hours remaining, 243.562500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 56800 2231.3244 12736.7610 13925.4862 141.0446 -238488.7009 10245.4952 89.8013 0.0000 26223.6848 -172895.1035 150.7079 -199118.7882 -172706.6426 150.4731 29.7819 63.7944 753086.5133 3.0996 3.0605 PRESSURE: 56840 -195.781 68.4621 40.418 36.2291 -33.2911 117.912 22.4282 137.762 -158.159 GPRESSURE: 56840 -81.3512 59.0691 6.8705 -32.4366 -77.8634 128.177 -29.4871 111.9 -126.581 PRESSAVG: 56840 -34.52 26.3769 31.19 -0.664019 62.1705 6.02223 -0.784634 28.6136 -26.1286 GPRESSAVG: 56840 -31.2572 25.4178 29.3713 -10.3208 60.6951 5.06136 -1.16501 33.4276 -26.971 TIMING: 56840 CPU: 339.914, 0.00569936/step Wall: 339.914, 0.00569937/step, 0.000253305 hours remaining, 243.601562 MB of memory in use. ENERGY: 56840 2288.6014 12632.0203 13916.7577 143.3034 -238256.0879 10174.1612 84.6039 0.0000 26160.1403 -172856.4998 150.3427 -199016.6401 -172670.0278 150.5615 -129.0771 -95.2651 753555.2406 0.5073 0.8223 PRESSURE: 56880 27.7919 -10.6531 59.2065 -30.2069 15.029 200.502 58.9771 190.128 425.125 GPRESSURE: 56880 19.0232 39.2638 78.324 37.747 126.514 131.541 174.359 191.432 413.858 PRESSAVG: 56880 -27.8817 55.9954 -66.1137 30.3751 52.9911 46.6703 -74.7389 58.2271 0.243829 GPRESSAVG: 56880 -26.8886 57.9202 -68.5285 33.6986 50.7079 41.0609 -74.7549 62.9345 0.618405 TIMING: 56880 CPU: 340.144, 0.00573541/step Wall: 340.144, 0.00573541/step, 0.00019118 hours remaining, 243.601562 MB of memory in use. ENERGY: 56880 2235.4246 12603.2189 13958.6192 145.4143 -238446.4290 10315.6495 93.5806 0.0000 26296.7984 -172797.7234 151.1281 -199094.5218 -172609.6482 150.9831 155.9818 186.4651 752963.3222 8.4511 8.1459 PRESSURE: 56920 27.3202 85.2357 3.12685 76.6792 -13.5881 -150.755 -14.0406 -188.39 38.9189 GPRESSURE: 56920 73.6024 3.63103 13.6486 22.9379 -32.7083 -111.872 -57.1953 -162.774 113.053 PRESSAVG: 56920 -50.2751 9.24537 35.226 -11.9914 64.0033 32.5777 25.7087 2.41916 12.028 GPRESSAVG: 56920 -54.8109 6.98895 32.7917 -10.4584 68.7856 36.8612 26.7002 -4.81377 12.9387 TIMING: 56920 CPU: 340.374, 0.00576305/step Wall: 340.374, 0.00576303/step, 0.000128067 hours remaining, 243.601562 MB of memory in use. ENERGY: 56920 2230.8558 12688.9049 13902.7633 147.4683 -238081.3942 9982.7543 91.3169 0.0000 26251.0212 -172786.3094 150.8650 -199037.3306 -172594.0954 150.6232 17.5503 51.3156 753202.4524 8.5854 8.9711 PRESSURE: 56960 -101.411 28.1317 130.987 33.0808 -222.34 148.358 109.731 113.267 131.718 GPRESSURE: 56960 -64.0571 99.5205 190.76 79.4974 -216.199 206.032 61.7454 144.236 187.472 PRESSAVG: 56960 7.67414 -19.0566 0.186546 -20.5233 -38.5302 90.0776 -12.8927 54.4424 9.40197 GPRESSAVG: 56960 9.34398 -16.4816 5.45876 -22.2408 -44.6641 91.3708 -14.7718 51.418 13.1441 TIMING: 56960 CPU: 340.605, 0.00575886/step Wall: 340.605, 0.00575887/step, 6.39874e-05 hours remaining, 243.601562 MB of memory in use. ENERGY: 56960 2224.1185 12722.5252 13938.8823 133.5320 -238401.4755 10170.3472 92.7552 0.0000 26337.4004 -172781.9146 151.3614 -199119.3150 -172593.2992 150.9861 -64.0108 -30.9280 753479.5907 -7.1514 -7.3920 PRESSURE: 57000 -229.105 -58.7081 7.93512 -27.1675 -104.928 19.9983 -47.5908 19.0285 -23.8473 GPRESSURE: 57000 -133.799 -112.116 -0.284569 -47.1834 -98.7773 13.2424 55.1255 96.5591 -18.5314 PRESSAVG: 57000 -91.6759 -29.0635 118.583 -6.37166 78.2849 42.5311 76.6076 26.0885 -32.9904 GPRESSAVG: 57000 -87.1702 -37.7744 122.848 4.19867 77.7881 39.8517 80.3592 27.4092 -36.9795 TIMING: 57000 CPU: 340.836, 0.00577254/step Wall: 340.836, 0.00577254/step, 0 hours remaining, 243.601562 MB of memory in use. ENERGY: 57000 2273.8116 12634.7230 13884.4844 136.3119 -238127.3327 10124.1662 93.6174 0.0000 26239.1021 -172741.1162 150.7965 -198980.2183 -172548.4507 151.1037 -119.2936 -83.7024 754329.1369 -15.4604 -15.4539 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 57000 WRITING COORDINATES TO RESTART FILE AT STEP 57000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 57000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 154 TCL: Setting parameter langevinpistontemp to 154 TCL: Running for 600 steps PRESSURE: 57000 -232.156 -57.2507 7.55311 -25.7104 -105.299 20.5844 -47.9728 19.6144 -20.0872 GPRESSURE: 57000 -133.09 -112.14 -0.298264 -47.2074 -98.6261 13.0419 55.1119 96.3584 -18.3223 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 57000 2273.8116 12634.7230 13884.4844 136.3119 -238127.3331 10124.1662 93.6174 0.0000 26238.4239 -172741.7947 150.7926 -198980.2186 -172555.6462 150.7926 -119.1806 -83.3461 754329.1369 -119.1806 -83.3461 PRESSURE: 57040 -370.249 191.354 34.2155 195.472 217.147 185.836 22.6094 267.98 -618.55 GPRESSURE: 57040 -311.094 162.121 -32.9428 229.498 249.318 147.285 12.3049 180.794 -625.025 PRESSAVG: 57040 -89.4291 57.346 59.1847 78.155 69.2301 51.9986 15.1657 96.6006 6.98283 GPRESSAVG: 57040 -94.6043 62.6721 53.1477 74.8082 71.6571 52.5183 4.77385 96.2446 9.02359 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57040 CPU: 343.24, 0.00579654/step Wall: 343.24, 0.00579654/step, 0.000901684 hours remaining, 243.562500 MB of memory in use. ENERGY: 57040 2232.0796 12772.0973 13933.6514 149.2279 -238304.4525 10075.8844 87.6272 0.0000 26264.4439 -172789.4408 150.9421 -199053.8847 -172604.0596 150.9039 -257.2175 -228.9336 754060.9724 -4.4054 -4.6412 PRESSURE: 57080 -116.244 27.556 -159.764 2.62111 -71.2796 -101.695 -103.05 -35.921 -471.243 GPRESSURE: 57080 -94.9284 26.0146 -158.912 -12.7256 -42.9869 -4.82901 -193.107 96.3435 -417.833 PRESSAVG: 57080 -2.57288 31.2117 0.917464 17.4729 48.3529 -13.568 33.4584 59.9973 13.1719 GPRESSAVG: 57080 -2.24141 26.4003 7.50544 16.7589 50.9318 -8.27366 41.1137 61.4693 10.5591 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57080 CPU: 343.472, 0.00582116/step Wall: 343.472, 0.00582116/step, 0.000840835 hours remaining, 243.562500 MB of memory in use. ENERGY: 57080 2263.9257 12731.2784 13914.0369 143.6412 -238263.5125 10102.3741 87.8456 0.0000 26283.6406 -172736.7700 151.0524 -199020.4106 -172548.9884 151.1121 -219.5888 -185.2495 753237.1047 19.6507 19.7498 PRESSURE: 57120 40.3709 -122.309 -74.5242 -172.613 -84.7394 105.436 -46.2353 146.721 -174.026 GPRESSURE: 57120 47.5853 -124.496 -36.3469 -184.313 -64.4181 83.7203 -30.6965 179.557 -106.846 PRESSAVG: 57120 -28.4373 -88.2721 -46.6166 -127.056 16.0089 7.62338 1.61633 67.9677 11.0102 GPRESSAVG: 57120 -30.3001 -79.4209 -46.8205 -133.05 16.7672 5.57014 -0.30104 65.1171 11.2572 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57120 CPU: 343.706, 0.00584754/step Wall: 343.706, 0.00584754/step, 0.000779672 hours remaining, 243.644531 MB of memory in use. ENERGY: 57120 2267.7277 12770.3488 13961.9202 142.8513 -238194.6320 10021.0923 82.1347 0.0000 26218.9207 -172729.6362 150.6805 -198948.5570 -172541.1904 150.9025 -72.7981 -41.2263 753397.9426 -0.4727 -0.7586 PRESSURE: 57160 90.5763 -96.2395 -98.0734 -125.426 67.0332 97.5261 -128.313 90.5084 108.852 GPRESSURE: 57160 54.2626 -59.7151 -48.3204 -81.5431 157.275 60.3536 -148.657 96.8532 169.245 PRESSAVG: 57160 34.2079 17.359 22.1416 -28.1831 43.7465 116.137 16.588 125.705 19.3878 GPRESSAVG: 57160 32.7716 13.5845 17.6893 -24.8656 41.6298 109.421 14.9948 133.132 22.812 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57160 CPU: 343.937, 0.00577629/step Wall: 343.937, 0.00577629/step, 0.000705991 hours remaining, 243.601562 MB of memory in use. ENERGY: 57160 2210.4308 12737.3291 13896.9785 138.9686 -238215.9315 10133.9355 90.2956 0.0000 26338.0877 -172669.9057 151.3654 -199007.9934 -172482.4613 151.1075 88.8206 126.9278 753000.6585 32.4474 32.4044 PRESSURE: 57200 -32.9963 24.3113 42.7314 -4.19833 -8.7275 144.898 -45.032 116.519 -22.5668 GPRESSURE: 57200 40.2032 -2.31023 42.8827 -63.4359 12.1138 162.233 -122.472 111.612 -8.59259 PRESSAVG: 57200 13.0284 12.4696 -29.1235 -9.96373 2.10341 121.044 -83.3171 101.722 15.192 GPRESSAVG: 57200 15.8206 15.7813 -29.3958 -18.0605 1.30599 123.972 -78.9818 102.654 14.0062 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57200 CPU: 344.17, 0.00581689/step Wall: 344.17, 0.00581689/step, 0.000646321 hours remaining, 243.601562 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: 57200 2242.2874 12721.0496 13936.3405 149.4479 -238246.3200 10177.7855 90.6234 0.0000 26335.7885 -172592.9972 151.3521 -198928.7857 -172408.3063 151.1376 -21.4302 14.5748 753189.8240 10.1079 10.3776 PRESSURE: 57240 -373.035 98.2504 -11.3702 81.4484 -108.975 106.263 -75.4016 52.1582 -289.624 GPRESSURE: 57240 -340.669 132.922 13.6641 165.255 -87.838 145.385 28.6147 26.2763 -248.716 PRESSAVG: 57240 -74.7887 22.1503 153.648 -4.83144 126.451 106.039 72.4782 59.4421 13.4926 GPRESSAVG: 57240 -73.78 20.2153 161.35 -2.08144 128.551 103.24 63.1215 57.1891 11.1273 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57240 CPU: 344.398, 0.00570201/step Wall: 344.398, 0.00570201/step, 0.000570201 hours remaining, 243.601562 MB of memory in use. ENERGY: 57240 2258.6107 12759.1339 13961.4037 153.2579 -238121.8067 9953.1063 87.6948 0.0000 26353.2842 -172595.3152 151.4527 -198948.5994 -172415.3279 151.1691 -257.2115 -225.7413 753599.8906 21.7183 21.9661 PRESSURE: 57280 -79.1579 26.4681 139.592 -1.11078 27.567 86.3686 84.0942 46.9807 -212.93 GPRESSURE: 57280 -98.68 -34.2923 99.5055 -0.700461 51.3714 82.9306 104.138 99.0094 -128.672 PRESSAVG: 57280 -96.2769 -17.667 95.7789 -41.4866 59.4089 17.6887 29.8971 -27.4131 -66.2578 GPRESSAVG: 57280 -94.9422 -20.9881 85.5228 -42.322 55.7822 19.7373 43.767 -23.9958 -63.517 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57280 CPU: 344.627, 0.00571686/step Wall: 344.627, 0.00571687/step, 0.000508166 hours remaining, 243.562500 MB of memory in use. ENERGY: 57280 2279.7978 12711.4495 13945.9484 134.4334 -238221.7972 10149.7647 91.2192 0.0000 26369.9407 -172539.2433 151.5484 -198909.1841 -172354.3355 151.5360 -88.1737 -58.6601 753061.2688 -34.3753 -34.2257 PRESSURE: 57320 -34.7583 -99.9818 106.905 -81.7028 98.2494 -39.031 95.7522 -13.3375 -224.497 GPRESSURE: 57320 34.0368 -21.8821 71.7294 -80.2788 110.217 -46.2498 94.3559 -26.983 -203.92 PRESSAVG: 57320 -26.0354 -50.0211 45.2135 -54.2165 70.6184 23.1715 14.5221 12.4696 3.33865 GPRESSAVG: 57320 -27.1759 -51.7946 47.6819 -42.9303 71.3884 25.7327 12.5087 11.2697 3.28119 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57320 CPU: 344.858, 0.00578149/step Wall: 344.858, 0.00578149/step, 0.000449671 hours remaining, 243.562500 MB of memory in use. ENERGY: 57320 2238.1688 12769.8423 13891.6133 146.3284 -238218.5222 10103.4470 87.8412 0.0000 26444.5084 -172536.7727 151.9770 -198981.2811 -172354.6114 151.5699 -53.6685 -19.8888 753238.5585 15.9739 15.8312 PRESSURE: 57360 -140.126 121.446 -38.4894 131.35 -155.947 -127.315 -44.5533 -27.5453 -168.112 GPRESSURE: 57360 -186.77 66.6091 -118.48 46.1164 -120.06 -85.3621 12.9937 -64.3645 -62.4786 PRESSAVG: 57360 -39.2557 -34.3442 52.5051 -12.7186 14.9809 -66.1542 48.0186 -2.11623 -19.2712 GPRESSAVG: 57360 -38.7809 -26.7475 54.8134 -28.6675 16.0992 -62.7179 45.0192 -6.55554 -20.4473 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57360 CPU: 345.088, 0.00574185/step Wall: 345.088, 0.00574185/step, 0.00038279 hours remaining, 243.523438 MB of memory in use. ENERGY: 57360 2296.1587 12800.2345 13929.9820 141.1403 -238140.6140 9957.8235 84.6821 0.0000 26431.3596 -172499.2333 151.9014 -198930.5930 -172313.6112 151.6578 -154.7281 -123.1029 753466.5882 -14.5153 -14.3763 PRESSURE: 57400 -271.414 6.51794 51.1216 26.4274 -70.402 -77.9426 31.7225 1.60503 -105.495 GPRESSURE: 57400 -184.034 -61.3153 127.175 99.0967 -64.1778 -90.5772 4.41442 7.31059 -107.185 PRESSAVG: 57400 -64.5612 -13.9842 21.2939 -6.02111 43.8928 -15.5239 3.64169 76.6442 17.8929 GPRESSAVG: 57400 -67.1058 -22.3208 26.5481 11.5997 46.1001 -19.2272 0.00550463 75.6482 17.5534 TIMING: 57400 CPU: 345.315, 0.00568397/step Wall: 345.315, 0.00568398/step, 0.000315776 hours remaining, 243.601562 MB of memory in use. ENERGY: 57400 2289.4630 12801.4888 13922.7564 144.9252 -237769.3557 9805.9726 86.4366 0.0000 26289.7970 -172428.5161 151.0878 -198718.3131 -172244.2177 151.7272 -149.1036 -118.4657 753767.5488 -0.9252 -1.1508 PRESSURE: 57440 -350.176 -131.998 -62.8155 -113.115 -200.792 -123.74 -75.9245 -92.997 -68.4074 GPRESSURE: 57440 -392.314 -136.141 -97.1981 -41.0351 -118.635 -148.164 -13.7466 55.9239 -9.74797 PRESSAVG: 57440 -37.915 -75.8269 -54.5198 -50.646 49.1787 -66.6175 -66.0016 -10.1846 -47.5086 GPRESSAVG: 57440 -36.8543 -69.9002 -63.3761 -54.7739 49.677 -64.5725 -55.4386 -5.28602 -47.9515 TIMING: 57440 CPU: 345.544, 0.00571873/step Wall: 345.544, 0.00571873/step, 0.000254166 hours remaining, 243.601562 MB of memory in use. ENERGY: 57440 2262.1060 12788.8567 13905.3499 152.9042 -237952.3917 9951.3497 89.5847 0.0000 26396.6038 -172405.6368 151.7016 -198802.2407 -172216.9942 151.5928 -206.4587 -173.5657 754020.7836 -12.0816 -11.7096 PRESSURE: 57480 -225.227 -23.2456 -23.3305 -8.34747 258.108 -34.5476 -26.7443 9.40827 -14.1258 GPRESSURE: 57480 -131.495 -17.5166 -15.815 21.81 239.152 -30.5314 -52.4746 -71.4437 1.01509 PRESSAVG: 57480 -65.7237 -38.9138 12.9381 -26.9235 21.5205 -26.2806 -3.9404 13.0239 27.3649 GPRESSAVG: 57480 -66.1594 -38.7585 15.9079 -29.6251 19.5563 -29.7935 -18.2928 10.0891 28.6747 TIMING: 57480 CPU: 345.774, 0.00574872/step Wall: 345.774, 0.00574872/step, 0.000191624 hours remaining, 243.601562 MB of memory in use. ENERGY: 57480 2240.2889 12751.3286 13948.1994 142.4992 -237771.8866 9809.4071 91.7292 0.0000 26459.7900 -172328.6442 152.0648 -198788.4342 -172138.2649 152.1105 6.2517 36.2237 754183.0118 -5.6128 -5.9761 PRESSURE: 57520 11.1835 -42.9404 -133.46 -61.6781 73.733 -173.026 -142.511 -119.86 -112.679 GPRESSURE: 57520 48.6445 -122.67 -116.463 -131.582 160.17 -176.085 -144.081 -132.901 -115.093 PRESSAVG: 57520 -82.0698 -23.6296 2.88266 -18.9148 101.892 -33.3308 -0.401408 16.6071 -32.1344 GPRESSAVG: 57520 -82.2105 -20.3327 2.81361 -23.4554 104.355 -31.3826 1.11879 8.6521 -32.1384 TIMING: 57520 CPU: 346.004, 0.00575176/step Wall: 346.004, 0.00575176/step, 0.000127817 hours remaining, 243.601562 MB of memory in use. ENERGY: 57520 2280.4729 12686.8893 13931.0225 138.1839 -237878.2248 9958.1926 88.0985 0.0000 26481.7837 -172313.5814 152.1912 -198795.3651 -172120.0581 152.1696 -9.2542 31.2406 753213.2436 -4.1040 -3.3312 PRESSURE: 57560 -194.867 74.9261 99.7471 20.7074 -4.05824 97.4345 107.473 135.474 -164.194 GPRESSURE: 57560 -100.989 94.5866 38.863 32.3608 4.94992 148.511 65.6752 169.479 -187.968 PRESSAVG: 57560 -36.5539 15.6839 -35.0994 -20.2175 34.0711 11.1022 -37.1642 47.4628 34.615 GPRESSAVG: 57560 -37.3261 6.81417 -32.6315 -11.4167 32.8641 13.5617 -24.6619 50.24 37.0083 TIMING: 57560 CPU: 346.229, 0.0056383/step Wall: 346.229, 0.0056383/step, 6.26478e-05 hours remaining, 243.562500 MB of memory in use. ENERGY: 57560 2249.0866 12776.3213 13955.2060 142.8283 -237672.9153 9715.7692 86.4472 0.0000 26455.3418 -172291.9149 152.0392 -198747.2566 -172105.0451 152.2879 -121.0398 -94.6690 753543.4576 10.7107 10.8488 PRESSURE: 57600 -470.019 92.9667 101.878 13.8799 237.149 8.63009 71.018 52.8113 -39.1181 GPRESSURE: 57600 -412.101 152.527 75.8822 -25.3523 216.721 -23.8409 84.7471 65.3713 19.8672 PRESSAVG: 57600 -107.663 60.4704 32.1072 -13.6664 32.0963 -16.4613 26.5113 29.329 -28.1636 GPRESSAVG: 57600 -101.537 65.9518 27.5357 -15.0605 30.8579 -19.2805 18.2627 29.2039 -32.3805 TIMING: 57600 CPU: 346.459, 0.00573717/step Wall: 346.459, 0.00573717/step, 0 hours remaining, 243.601562 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: 57600 2240.6305 12756.3849 13944.5558 133.3406 -238155.5447 10111.8577 87.8885 0.0000 26579.9770 -172300.9097 152.7555 -198880.8867 -172113.5412 152.1967 -90.6628 -58.5042 753312.4722 -34.5767 -34.3531 TCL: Setting parameter langevintemp to 155 TCL: Setting parameter langevinpistontemp to 155 TCL: Running for 600 steps PRESSURE: 57600 -470.293 94.2926 99.4273 15.2054 237.112 10.6527 68.5673 54.8337 -41.7469 GPRESSURE: 57600 -412.525 152.721 75.9557 -25.1593 216.661 -23.9723 84.8205 65.2397 19.8408 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 57600 2240.6305 12756.3849 13944.5558 133.3406 -238155.5444 10111.8577 87.8885 0.0000 26579.2908 -172301.5955 152.7515 -198880.8864 -172111.9448 152.7515 -91.6426 -58.6745 753312.4722 -91.6426 -58.6745 PRESSURE: 57640 63.84 -46.3888 97.8645 -119.157 305.018 50.622 108.841 5.62796 112.621 GPRESSURE: 57640 67.4068 -52.8991 177.846 -45.9503 339.176 38.1636 161.213 -11.0097 157.537 PRESSAVG: 57640 -106.161 85.5434 47.672 8.32264 101.818 -16.7476 28.7977 -9.5379 32.5049 GPRESSAVG: 57640 -112.359 85.8352 48.3409 8.79792 105.593 -22.533 37.0593 0.553072 35.7814 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57640 CPU: 346.7, 0.00571922/step Wall: 346.7, 0.00571922/step, 0.000889656 hours remaining, 243.601562 MB of memory in use. ENERGY: 57640 2239.3838 12678.0964 13984.1979 158.1155 -238161.5479 10267.3099 90.9421 0.0000 26403.9623 -172339.5400 151.7439 -198743.5023 -172156.2049 152.2301 160.4929 188.0398 752360.6043 9.3872 9.6721 PRESSURE: 57680 -8.40918 -8.40139 -64.3116 -33.8875 -87.2466 41.7228 -6.84511 -17.5705 -92.3715 GPRESSURE: 57680 19.0074 -105.302 -104.313 -4.98652 -19.1809 -43.8573 63.9118 -0.388663 -65.8382 PRESSAVG: 57680 -33.8724 56.9524 39.7808 11.6165 59.0749 111.047 79.4875 41.9587 34.9059 GPRESSAVG: 57680 -27.52 56.3128 40.7726 6.04049 56.8238 111.448 72.1942 38.9525 31.2907 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57680 CPU: 346.929, 0.00571539/step Wall: 346.929, 0.00571539/step, 0.000825557 hours remaining, 243.601562 MB of memory in use. ENERGY: 57680 2218.6175 12749.2402 13921.1159 142.2257 -237892.8865 9989.9343 91.0389 0.0000 26477.1413 -172303.5728 152.1645 -198780.7140 -172117.7959 152.2620 -62.6758 -22.0039 752944.9555 20.0361 20.1982 PRESSURE: 57720 81.0484 181.587 -40.6579 177.396 -57.5077 108.338 -26.2288 78.1969 346.343 GPRESSURE: 57720 7.43216 148.24 -31.6734 157.7 56.51 72.5966 -69.7153 143.159 397.76 PRESSAVG: 57720 -124.604 -5.90167 -21.3768 -22.2858 99.0238 32.0338 15.3797 -3.77416 -10.0101 GPRESSAVG: 57720 -129.708 -7.9346 -15.7234 -22.8536 101.948 31.333 10.4732 -1.67533 -7.10215 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57720 CPU: 347.16, 0.00578108/step Wall: 347.16, 0.00578108/step, 0.00077081 hours remaining, 243.601562 MB of memory in use. ENERGY: 57720 2229.7014 12771.8166 13930.2267 157.7831 -237859.0325 9897.1652 90.1153 0.0000 26463.7961 -172318.4281 152.0878 -198782.2241 -172129.8649 151.8672 123.2947 153.9007 752495.5630 -11.8634 -11.6205 PRESSURE: 57760 -355.035 79.981 81.1806 81.0327 263.858 -32.1041 34.8081 -67.6838 -6.32992 GPRESSURE: 57760 -231.104 67.6813 10.3448 59.5042 207.07 -34.0148 80.9666 -93.4257 40.2727 PRESSAVG: 57760 -112.532 42.188 37.392 46.4576 119.943 73.5692 20.0468 35.5882 -13.4667 GPRESSAVG: 57760 -107.961 54.0846 30.906 46.0468 116.779 77.0186 19.9109 25.3257 -14.3952 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57760 CPU: 347.394, 0.00585995/step Wall: 347.394, 0.00585995/step, 0.000716216 hours remaining, 243.601562 MB of memory in use. ENERGY: 57760 2244.5632 12753.7381 13930.9226 128.6486 -238047.1515 10157.1182 85.7994 0.0000 26449.5749 -172296.7863 152.0061 -198746.3613 -172110.2078 152.3128 -32.5021 5.4129 752032.5744 -2.0187 -1.8590 PRESSURE: 57800 -203.737 -103.672 92.0203 -102.3 -310.74 117.112 41.5617 97.5624 -218.949 GPRESSURE: 57800 -250.035 -115.715 33.6196 -25.0781 -221.491 80.5026 71.1139 32.4512 -167.843 PRESSAVG: 57800 -111.475 25.3647 12.3608 27.8203 66.6651 45.8794 -43.7457 20.868 15.9845 GPRESSAVG: 57800 -114.773 14.9335 12.6326 26.9094 68.5717 46.7928 -37.5887 25.5953 16.4329 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57800 CPU: 347.623, 0.00572153/step Wall: 347.623, 0.00572154/step, 0.000635726 hours remaining, 243.601562 MB of memory in use. ENERGY: 57800 2257.0600 12740.7973 13931.7032 151.5330 -238027.7607 9952.6058 88.3661 0.0000 26554.0437 -172351.6515 152.6065 -198905.6952 -172164.0003 152.1691 -244.4755 -213.1228 753528.3905 -9.6083 -9.9228 PRESSURE: 57840 -144.046 165.43 -20.7441 141.792 19.2657 -61.4424 -48.3056 -54.6185 -311.953 GPRESSURE: 57840 -45.3055 145.28 6.99543 48.0427 -36.8119 -56.3778 -49.7039 61.4999 -246.345 PRESSAVG: 57840 -71.534 56.8937 29.3599 45.0942 67.0432 48.5015 -12.733 46.8396 -1.79038 GPRESSAVG: 57840 -71.1125 52.9734 35.0093 52.9435 63.9751 46.2698 -15.504 50.7129 0.249817 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57840 CPU: 347.856, 0.00581082/step Wall: 347.856, 0.00581082/step, 0.000581082 hours remaining, 243.601562 MB of memory in use. ENERGY: 57840 2248.7373 12672.4449 13969.8441 139.7170 -237965.5493 10023.1092 94.6783 0.0000 26477.4471 -172339.5714 152.1663 -198817.0185 -172149.4893 152.2776 -145.5777 -109.4874 753123.0698 -2.0937 -2.2959 PRESSURE: 57880 -34.2034 -20.4444 9.29329 -34.1447 -44.0845 77.7808 -8.88078 109.059 -99.429 GPRESSURE: 57880 -25.5853 10.3996 13.6146 -19.199 -2.95695 20.9814 -35.2059 170.72 -48.0362 PRESSAVG: 57880 -51.2044 11.4743 34.6959 -12.2284 75.5057 32.3926 10.8306 46.1107 27.3023 GPRESSAVG: 57880 -49.9717 18.1889 30.3787 -22.3447 77.8214 33.0311 9.20648 45.9982 23.7093 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57880 CPU: 348.088, 0.00580091/step Wall: 348.088, 0.00580091/step, 0.000515637 hours remaining, 243.601562 MB of memory in use. ENERGY: 57880 2261.8830 12706.4254 13927.5206 141.7503 -238049.2698 10086.1928 91.8767 0.0000 26505.8086 -172327.8123 152.3292 -198833.6209 -172138.6915 152.4983 -59.2390 -25.5262 752969.9572 17.2012 17.1863 PRESSURE: 57920 -80.9689 45.8735 -24.5589 61.6927 48.7948 -39.7538 -40.5542 4.4072 -90.6518 GPRESSURE: 57920 -16.1616 64.957 2.08403 43.0071 51.823 -2.23721 -34.8045 -91.5345 -38.9635 PRESSAVG: 57920 -15.9822 68.3854 -25.0336 72.9008 31.7104 29.6568 -33.4174 78.0068 0.448531 GPRESSAVG: 57920 -19.5552 65.9849 -24.0154 78.963 30.2467 33.2345 -34.0473 72.7473 5.59506 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57920 CPU: 348.32, 0.00581257/step Wall: 348.32, 0.00581256/step, 0.000452088 hours remaining, 243.601562 MB of memory in use. ENERGY: 57920 2242.0783 12702.1669 13960.6633 136.7254 -237944.6968 9994.6037 88.7441 0.0000 26549.5673 -172270.1476 152.5807 -198819.7149 -172078.6216 152.4784 -40.9420 -1.1007 753287.6792 5.3922 5.4289 PRESSURE: 57960 -173.729 15.0101 92.5879 68.2184 4.93695 -68.5538 80.7987 -33.0603 354.263 GPRESSURE: 57960 -104.118 0.69441 119.47 149.012 4.40814 -56.0428 50.6089 8.94825 358.148 PRESSAVG: 57960 -13.3678 30.3331 -61.4618 66.2643 2.98286 -109.719 -71.5667 -69.0027 13.2009 GPRESSAVG: 57960 -9.54113 26.9164 -66.2566 63.2233 4.20001 -110.222 -67.8864 -67.2526 8.51883 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57960 CPU: 348.549, 0.00571441/step Wall: 348.549, 0.00571441/step, 0.000380961 hours remaining, 243.601562 MB of memory in use. ENERGY: 57960 2241.8795 12803.8916 13907.2850 149.0632 -237930.0275 9957.8119 86.9284 0.0000 26550.9683 -172232.1996 152.5888 -198783.1679 -172042.2747 152.5014 61.8239 86.1460 753459.1294 0.9386 1.0592 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 58000 WRITING COORDINATES TO RESTART FILE AT STEP 58000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 58000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 58000 112.761 -16.6053 -7.33514 13.455 -70.7263 236.148 -63.6983 230.059 -449.598 GPRESSURE: 58000 110.641 23.0998 18.7565 4.52604 -37.4446 247.885 -62.1097 135.857 -371.42 PRESSAVG: 58000 -88.9785 -6.59964 72.1798 37.8816 54.9648 56.4446 37.4491 65.4296 -33.6675 GPRESSAVG: 58000 -89.5526 5.91851 79.5527 30.9905 54.7671 56.5488 36.7116 64.1428 -32.539 TIMING: 58000 CPU: 349.382, 0.020828/step Wall: 349.382, 0.020828/step, 0.00115711 hours remaining, 243.601562 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: 58000 2267.7443 12719.8678 13902.0477 142.3939 -237758.4685 9899.9237 95.3588 0.0000 26519.4087 -172211.7236 152.4074 -198731.1323 -172026.7224 152.5549 -135.8543 -99.4079 754397.1982 -22.5604 -22.4415 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 58000 PRESSURE: 58040 -269.541 73.7405 96.3085 90.6561 175.314 93.5223 30.1628 50.676 50.6853 GPRESSURE: 58040 -139.511 70.8017 113.479 134.861 177.453 69.7665 -63.8705 39.2378 16.469 PRESSAVG: 58040 -73.2472 -59.5166 72.5794 -35.83 41.6364 39.6746 8.71677 14.3024 18.2719 GPRESSAVG: 58040 -68.0382 -58.4437 69.6973 -28.6048 41.9991 40.4142 8.16526 15.8346 13.4164 TIMING: 58040 CPU: 350.088, 0.0176451/step Wall: 350.088, 0.0176451/step, 0.000784225 hours remaining, 243.644531 MB of memory in use. ENERGY: 58040 2275.2900 12730.9128 13950.1639 166.1387 -237860.9063 9989.9005 97.5499 0.0000 26517.9069 -172133.0436 152.3988 -198650.9505 -171944.9840 152.4278 -14.5137 18.1371 753907.8673 -4.4463 -4.2076 PRESSURE: 58080 -461.99 107.448 -156.389 114.045 -303.424 60.682 -214.023 -17.1195 -170.158 GPRESSURE: 58080 -470.996 153.91 -110.06 77.0787 -227.548 21.4299 -113.469 -30.2615 -141.51 PRESSAVG: 58080 -68.8432 1.95843 19.5486 6.87786 50.4867 58.5819 -39.8447 -6.20359 -6.42804 GPRESSAVG: 58080 -76.1544 -15.4971 19.6304 13.2372 51.2213 54.3739 -37.3082 -3.54582 -0.124056 TIMING: 58080 CPU: 350.319, 0.00578859/step Wall: 350.319, 0.00578859/step, 0.000192953 hours remaining, 243.644531 MB of memory in use. ENERGY: 58080 2284.7442 12803.7893 13942.6626 145.2446 -237744.5455 9719.6543 101.3415 0.0000 26579.2252 -172167.8839 152.7512 -198747.1090 -171978.4735 152.7408 -311.8573 -280.0183 754481.3627 -8.2615 -8.3524 PRESSURE: 58120 -266.927 -108.953 -19.4642 -70.8403 -230.907 26.6321 -3.1366 -60.1473 123.41 GPRESSURE: 58120 -174.599 -109.098 11.9029 -98.6133 -207.8 -14.1308 -35.5642 -121.26 87.3595 PRESSAVG: 58120 -125.673 -7.09489 -6.43064 19.6604 90.119 24.8984 -24.4009 -54.7355 35.0398 GPRESSAVG: 58120 -119.171 3.37274 -2.00432 14.5389 88.8597 29.068 -33.7228 -64.6362 30.9909 TIMING: 58120 CPU: 350.55, 0.00576617/step Wall: 350.55, 0.00576617/step, 0.000128137 hours remaining, 243.605469 MB of memory in use. ENERGY: 58120 2246.4124 12761.2217 13933.2947 155.4790 -238125.0457 10075.0598 96.5566 0.0000 26670.7600 -172186.2615 153.2772 -198857.0215 -171994.3824 152.8873 -124.8083 -98.3467 753507.0250 -0.1714 0.2265 PRESSURE: 58160 -54.9553 -159.91 -154.445 -135.408 -439.967 273.899 -96.9824 219.175 -297.316 GPRESSURE: 58160 -89.1849 -223.723 -141.791 -46.4479 -366.862 245.113 -121.038 181.845 -246.788 PRESSAVG: 58160 -71.9482 -115.501 43.4083 -76.8767 81.5737 72.0777 82.5901 3.12631 7.93245 GPRESSAVG: 58160 -76.8509 -121.891 38.3425 -76.2123 80.2369 70.9302 95.8388 9.2958 12.8792 TIMING: 58160 CPU: 350.781, 0.00577619/step Wall: 350.781, 0.00577619/step, 6.41799e-05 hours remaining, 243.683594 MB of memory in use. ENERGY: 58160 2248.2844 12874.0683 13901.9580 154.7093 -237816.5398 9910.6914 85.8510 0.0000 26460.8603 -172180.1172 152.0709 -198640.9774 -171994.7579 152.6335 -264.0796 -234.2783 753965.6877 5.8526 5.4217 PRESSURE: 58200 -46.2229 -73.0242 82.6644 -93.22 -135.499 -82.2052 151.666 -102.383 -77.9821 GPRESSURE: 58200 1.05312 -84.8828 -7.59833 -122.605 -156.042 -98.6948 171.517 36.4369 4.58266 PRESSAVG: 58200 -14.9189 -27.3698 0.985776 -32.7056 -38.1038 64.0323 66.8672 23.2969 -27.5367 GPRESSAVG: 58200 -11.1499 -22.6483 4.2507 -24.3118 -34.9915 67.1729 58.842 22.4858 -33.4078 TIMING: 58200 CPU: 351.014, 0.00582509/step Wall: 351.014, 0.00582509/step, 0 hours remaining, 243.683594 MB of memory in use. ENERGY: 58200 2267.8933 12768.6811 13907.7697 151.7492 -237929.6918 10042.9861 84.6510 0.0000 26549.5632 -172156.3980 152.5807 -198705.9612 -171963.9944 152.6215 -86.5679 -50.1355 753027.5206 -26.8531 -26.5164 TCL: Setting parameter langevintemp to 156 TCL: Setting parameter langevinpistontemp to 156 TCL: Running for 600 steps PRESSURE: 58200 -45.3296 -69.7419 82.4638 -89.9379 -134.566 -79.8971 151.466 -100.075 -74.7929 GPRESSURE: 58200 1.06333 -84.8287 -7.28078 -122.552 -155.624 -98.5816 171.835 36.55 4.8116 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 58200 2267.8933 12768.6811 13907.7697 151.7492 -237929.6921 10042.9862 84.6510 0.0000 26548.8829 -172157.0787 152.5768 -198705.9616 -171969.3436 152.5768 -84.8963 -49.9163 753027.5206 -84.8963 -49.9163 PRESSURE: 58240 214.741 -50.6935 -43.2407 -91.5758 219.955 108.645 -10.1923 141.492 327.403 GPRESSURE: 58240 210.282 41.4789 -50.1804 -130.972 287.797 84.3831 8.05014 32.6549 350.348 PRESSAVG: 58240 -18.6041 -22.0685 15.2742 -54.2156 56.5316 -26.6983 72.1769 -25.399 0.71215 GPRESSAVG: 58240 -21.4657 -30.4298 11.9729 -64.5136 57.0164 -34.4707 71.9626 -22.6381 2.70954 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 58240 CPU: 351.26, 0.0058508/step Wall: 351.26, 0.0058508/step, 0.000910124 hours remaining, 243.683594 MB of memory in use. ENERGY: 58240 2270.1325 12799.5577 13894.1705 143.2250 -238098.7340 10274.5556 89.2065 0.0000 26530.3215 -172097.5647 152.4701 -198627.8861 -171912.4155 152.8311 254.0332 282.8090 752715.1975 12.8799 12.7534 PRESSURE: 58280 -106.48 53.8466 -37.0042 39.6411 -122.398 -58.0504 -30.4849 44.2167 -199.803 GPRESSURE: 58280 -35.6803 23.7329 -48.0463 67.7412 -107.91 -55.9391 -121.372 100.884 -179.083 PRESSAVG: 58280 -36.7159 -9.79938 23.4575 -38.0831 29.9306 6.48124 37.4918 74.872 35.3481 GPRESSAVG: 58280 -35.4416 -0.314298 25.8101 -31.0163 27.8808 7.6214 43.756 69.4372 36.3774 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 58280 CPU: 351.494, 0.00584464/step Wall: 351.494, 0.00584465/step, 0.000844227 hours remaining, 243.683594 MB of memory in use. ENERGY: 58280 2237.8552 12788.1079 13910.7146 154.3632 -237802.5222 9844.6636 89.9467 0.0000 26715.0720 -172061.7991 153.5319 -198776.8711 -171873.0368 152.9155 -142.8934 -107.5575 753763.5597 9.5209 9.6056 PRESSURE: 58320 32.497 -55.4279 -116.513 -74.4794 24.097 195.467 -130.978 250.336 176.336 GPRESSURE: 58320 55.1504 -29.1691 -121.597 -72.0248 5.40566 144.64 -88.1059 237.347 263.794 PRESSAVG: 58320 -38.5825 -50.3004 -57.951 -68.1503 37.6283 -24.9081 -63.9523 64.2476 -3.28274 GPRESSAVG: 58320 -41.8942 -59.1868 -61.22 -69.0224 35.4787 -27.1337 -66.7949 68.0323 2.91774 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 58320 CPU: 351.727, 0.0058186/step Wall: 351.727, 0.0058186/step, 0.000775813 hours remaining, 243.683594 MB of memory in use. ENERGY: 58320 2266.8160 12822.3486 13927.2040 148.2468 -237891.2009 10093.5765 90.1674 0.0000 26559.2572 -171983.5843 152.6364 -198542.8416 -171794.1878 153.0710 77.6433 108.1168 753710.9778 -1.4123 -1.1659 PRESSURE: 58360 48.8142 101.833 -14.3875 74.3586 98.9602 -142.803 -53.7781 -96.7991 -21.9793 GPRESSURE: 58360 24.6356 91.0547 -6.61475 98.3838 165.753 -88.2053 -117.268 -79.1287 41.1363 PRESSAVG: 58360 -26.962 48.4334 21.6886 26.9661 34.3885 51.6925 -8.96966 110.257 15.5284 GPRESSAVG: 58360 -22.7954 53.7903 22.5316 21.7199 36.825 60.782 -14.8483 117.971 8.37258 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 58360 CPU: 351.961, 0.00584709/step Wall: 351.961, 0.00584709/step, 0.000714644 hours remaining, 243.683594 MB of memory in use. ENERGY: 58360 2261.0939 12874.5351 13874.1306 131.0818 -238010.5232 10099.1508 88.1146 0.0000 26654.2359 -172028.1804 153.1823 -198682.4163 -171840.8270 153.0608 41.9317 77.1751 753099.0811 7.6516 7.4674 PRESSURE: 58400 -26.3078 152.695 83.8477 128.223 96.1252 153.974 37.1712 128.35 -209.213 GPRESSURE: 58400 24.8789 40.0029 5.1552 205.898 66.8174 89.7596 -2.2625 30.444 -135.636 PRESSAVG: 58400 -28.4385 -43.0205 -1.88426 -68.4077 69.4375 12.1165 -42.1072 18.8814 29.1721 GPRESSAVG: 58400 -31.9274 -43.6089 0.109499 -68.1917 73.9423 9.08534 -38.8109 7.3502 27.911 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 58400 CPU: 352.193, 0.00579846/step Wall: 352.193, 0.00579846/step, 0.000644273 hours remaining, 243.683594 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: 58400 2298.4085 12812.5987 13912.1431 146.5016 -237885.3577 10056.9230 83.2262 0.0000 26595.0352 -171980.5213 152.8420 -198575.5565 -171790.6786 153.2363 -46.4652 -14.6467 753595.0998 23.3904 23.3086 PRESSURE: 58440 -223.885 148.499 -267.024 123.737 93.4959 60.4982 -290.978 -42.4201 -13.0784 GPRESSURE: 58440 -242.71 151.885 -181.698 138.229 176.285 111.476 -291.424 -7.32626 22.2492 PRESSAVG: 58440 -144.153 99.5268 51.3021 77.1783 91.1372 99.2302 10.5897 32.4589 -19.9564 GPRESSAVG: 58440 -140.844 100.196 52.105 74.9435 88.9042 100.734 10.9154 33.1112 -20.7314 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 58440 CPU: 352.424, 0.00578655/step Wall: 352.424, 0.00578654/step, 0.000578654 hours remaining, 243.683594 MB of memory in use. ENERGY: 58440 2294.2140 12788.7738 13917.3187 143.8207 -237928.2739 10077.2887 87.5575 0.0000 26700.4111 -171918.8896 153.4476 -198619.3007 -171726.4399 153.1007 -47.8225 -14.7252 753586.9448 -24.3242 -24.2238 PRESSURE: 58480 -202.14 -13.4389 257.262 -12.6751 -13.7205 113.277 289.039 -7.14378 12.1656 GPRESSURE: 58480 -135.518 60.4763 267.428 -50.1567 10.9913 116.855 127.208 39.3271 24.2078 PRESSAVG: 58480 -14.2779 -14.0879 -0.916127 -30.8639 -6.52665 110.559 5.58339 -5.4489 21.1182 GPRESSAVG: 58480 -16.1658 -15.782 -2.38236 -31.0067 -6.43597 108.53 3.15991 -4.98894 23.6255 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 58480 CPU: 352.656, 0.00578426/step Wall: 352.656, 0.00578426/step, 0.000514157 hours remaining, 243.683594 MB of memory in use. ENERGY: 58480 2250.2833 12889.2461 13952.2929 142.2611 -237988.6904 10045.1311 89.8568 0.0000 26724.2348 -171895.3841 153.5845 -198619.6189 -171699.5676 153.4882 -67.8984 -33.4397 753485.9785 0.1046 0.3412 PRESSURE: 58520 -232.071 140.987 -82.591 151.968 230.025 -39.8288 -46.4559 -124.068 30.4764 GPRESSURE: 58520 -231.127 92.4576 -26.0354 133.993 297.551 -72.8983 -71.1107 -105.12 67.3007 PRESSAVG: 58520 -152.764 -10.5389 -33.1999 -4.87972 122.889 -36.7077 1.96316 -148.717 -18.0565 GPRESSAVG: 58520 -150.536 -10.4129 -28.432 4.67693 117.492 -40.4896 9.90847 -138.387 -14.9173 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 58520 CPU: 352.889, 0.00583672/step Wall: 352.889, 0.00583671/step, 0.000453967 hours remaining, 243.683594 MB of memory in use. ENERGY: 58520 2237.7639 12802.3319 13942.5502 144.0566 -237854.7687 9962.4946 91.1949 0.0000 26844.0529 -171830.3237 154.2731 -198674.3766 -171636.5609 153.6780 9.4768 44.5747 753469.8414 -15.9769 -15.9871 PRESSURE: 58560 -483.729 119.017 -2.12276 127.125 -62.6316 -52.2766 53.3295 -82.8371 -145.633 GPRESSURE: 58560 -378.721 188.863 -23.5562 76.4863 -54.2365 -80.9907 102.808 -99.1594 -151.455 PRESSAVG: 58560 -88.4457 -6.29862 -112.045 13.4206 103.337 -11.6449 -62.3214 -69.5013 -3.1411 GPRESSAVG: 58560 -88.3982 -8.24815 -123.624 10.1329 105.079 -10.798 -66.5945 -74.0546 -4.48982 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 58560 CPU: 353.123, 0.00584023/step Wall: 353.123, 0.00584023/step, 0.000389349 hours remaining, 243.683594 MB of memory in use. ENERGY: 58560 2273.1761 12836.2729 13928.8386 150.8655 -237673.1408 9797.1936 93.7001 0.0000 26751.0383 -171842.0558 153.7386 -198593.0941 -171653.1736 153.7739 -230.6645 -194.8041 753553.3281 3.9166 4.0636 PRESSURE: 58600 -174.621 -89.6301 146.141 -117.469 -9.15688 -69.7001 171.651 -28.1362 -271.942 GPRESSURE: 58600 -143.975 -97.9582 186.541 -95.3554 4.09125 -102.802 189.094 2.02875 -222.872 PRESSAVG: 58600 -44.9521 -34.8205 -6.29304 -50.7487 76.6759 -55.7837 41.6044 -48.9927 -23.0249 GPRESSAVG: 58600 -44.8311 -23.8324 3.07481 -52.2422 78.8919 -54.7383 38.2599 -56.2961 -25.6067 TIMING: 58600 CPU: 353.352, 0.0057262/step Wall: 353.352, 0.0057262/step, 0.000318122 hours remaining, 243.683594 MB of memory in use. ENERGY: 58600 2304.1921 12763.4044 13921.6385 143.1693 -237881.4158 9987.5762 86.2213 0.0000 26800.4683 -171874.7458 154.0227 -198675.2141 -171687.1379 153.8011 -151.9068 -120.9188 753565.3293 2.8997 2.8180 PRESSURE: 58640 -224.717 142.986 36.2503 121.517 16.1639 -132.676 -5.09274 -48.0922 22.5945 GPRESSURE: 58640 -118.499 130.635 125.721 124.379 45.3937 -96.5112 -27.869 -42.193 -22.4406 PRESSAVG: 58640 -85.9233 -24.7394 16.8929 -52.2065 25.5571 -62.0871 9.59019 2.99214 -38.2737 GPRESSAVG: 58640 -87.8298 -26.5418 16.1297 -50.6817 24.6601 -59.6048 10.5769 4.51381 -35.219 TIMING: 58640 CPU: 353.581, 0.00572593/step Wall: 353.581, 0.00572592/step, 0.000254486 hours remaining, 243.683594 MB of memory in use. ENERGY: 58640 2247.9394 12869.7654 13947.9903 147.5500 -237789.5648 9888.9012 89.9230 0.0000 26754.7552 -171842.7404 153.7599 -198597.4956 -171650.5146 153.6246 -61.9862 -31.8485 753568.0447 -32.8800 -32.7962 PRESSURE: 58680 250.516 62.4689 176.863 57.819 45.1197 -74.3783 88.0916 -12.0356 -51.8043 GPRESSURE: 58680 253.107 -38.8959 161.554 -44.7237 110.41 -104.619 78.4188 -48.4857 -22.1128 PRESSAVG: 58680 -26.2504 58.5597 78.3394 47.9755 8.77978 -60.1719 7.51868 18.4202 11.8736 GPRESSAVG: 58680 -25.0474 52.1187 77.24 43.3017 9.22797 -62.9216 10.2725 22.4554 10.2509 TIMING: 58680 CPU: 353.809, 0.00569555/step Wall: 353.809, 0.00569555/step, 0.000189852 hours remaining, 243.644531 MB of memory in use. ENERGY: 58680 2272.0519 12773.7452 13979.7651 148.7187 -237627.3812 9852.1939 85.8107 0.0000 26726.6380 -171788.4579 153.5984 -198515.0959 -171602.4765 153.4718 81.2770 113.8015 753221.9527 -1.8657 -1.8562 PRESSURE: 58720 -347.606 -93.7294 -185.218 -86.81 -101.413 32.3023 -280.844 78.603 237.052 GPRESSURE: 58720 -280.169 28.4523 -145.522 -101.681 -65.8617 14.4832 -272.716 101.881 229.217 PRESSAVG: 58720 -69.6055 55.1921 90.1115 56.4005 50.0683 -3.02894 -4.79194 50.8105 -23.7915 GPRESSAVG: 58720 -71.8509 57.1246 86.418 59.4333 52.3196 -2.67578 -4.25081 45.1854 -24.5838 TIMING: 58720 CPU: 354.041, 0.00580843/step Wall: 354.041, 0.00580843/step, 0.000129076 hours remaining, 243.683594 MB of memory in use. ENERGY: 58720 2287.0526 12779.4570 13944.1132 153.6428 -237675.2861 9884.1530 87.3835 0.0000 26749.8951 -171789.5888 153.7320 -198539.4839 -171597.3051 153.7631 -70.6557 -38.9378 753857.0551 -14.4429 -14.7050 PRESSURE: 58760 -334.329 44.9088 125.735 44.4047 18.8781 120.83 74.0012 100.815 -140.69 GPRESSURE: 58760 -246.432 95.23 123.684 78.3555 17.0262 141.385 32.8123 57.037 -144.076 PRESSAVG: 58760 -2.77518 94.6146 15.7824 101.674 -0.424245 36.8624 -62.0289 56.4816 -19.6629 GPRESSAVG: 58760 -1.76751 100.2 18.9297 99.6743 -5.89314 33.2375 -65.7658 59.3613 -15.2272 TIMING: 58760 CPU: 354.269, 0.00570849/step Wall: 354.269, 0.00570849/step, 6.34277e-05 hours remaining, 243.687500 MB of memory in use. ENERGY: 58760 2177.2825 12836.7361 13948.4810 147.3937 -237552.3571 9779.9227 88.7643 0.0000 26798.0772 -171775.6998 154.0089 -198573.7770 -171584.0664 153.7682 -152.0471 -124.4937 754490.7708 -7.6208 -7.6293 PRESSURE: 58800 -161.541 76.1998 -189.538 72.2295 -264.408 89.1623 -217.994 50.4758 -200.91 GPRESSURE: 58800 -145.798 11.5045 -194.974 9.30815 -178.196 80.2221 -288.622 127.638 -206.925 PRESSAVG: 58800 -69.7988 74.5139 -68.5487 71.4762 55.0146 66.8121 -97.148 25.947 29.7605 GPRESSAVG: 58800 -68.4718 72.4497 -67.945 68.2305 64.0977 70.2603 -92.0052 25.4043 20.8267 TIMING: 58800 CPU: 354.498, 0.0057092/step Wall: 354.498, 0.0057092/step, 0 hours remaining, 243.687500 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: 58800 2274.4005 12790.0283 13938.7187 150.1442 -237698.8310 9787.3865 86.6588 0.0000 26847.1938 -171824.3001 154.2912 -198671.4939 -171630.7691 153.9630 -208.9527 -176.9730 754198.3530 4.9921 5.4842 TCL: Setting parameter langevintemp to 157 TCL: Setting parameter langevinpistontemp to 157 TCL: Running for 600 steps PRESSURE: 58800 -160.582 74.6679 -190.935 70.6977 -264.338 88.0179 -219.391 49.3314 -198.582 GPRESSURE: 58800 -145.909 11.4204 -195.031 9.22428 -178.042 80.0861 -288.678 127.502 -206.824 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 58800 2274.4005 12790.0283 13938.7187 150.1442 -237698.8311 9787.3866 86.6588 0.0000 26846.5183 -171824.9756 154.2873 -198671.4939 -171633.4118 154.2873 -207.8339 -176.9248 754198.3530 -207.8339 -176.9248 PRESSURE: 58840 84.6865 87.3766 36.9081 95.7773 -3.51914 125.408 38.754 91.9347 -228.999 GPRESSURE: 58840 58.5274 26.8291 42.4458 154.958 41.5648 135.349 -7.88869 92.5571 -146.872 PRESSAVG: 58840 5.27879 97.0325 6.82407 95.9788 -18.8205 61.1188 -17.33 21.6572 -5.27686 GPRESSAVG: 58840 7.90333 92.5486 2.1689 109.831 -26.5747 60.8571 -14.6974 34.4815 -0.918628 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 58840 CPU: 354.743, 0.00582568/step Wall: 354.743, 0.00582568/step, 0.000906218 hours remaining, 243.687500 MB of memory in use. ENERGY: 58840 2264.6909 12827.4534 13935.4080 147.4341 -238024.0944 10142.7177 82.6408 0.0000 26846.9606 -171776.7889 154.2899 -198623.7495 -171582.9197 153.9377 -49.2773 -15.5934 753070.9663 -6.2729 -6.5300 PRESSURE: 58880 -147.527 -61.9259 -254.878 -15.8152 170.219 0.63508 -214.013 0.334121 164.428 GPRESSURE: 58880 -148.478 -31.9734 -245.036 -81.2979 238.007 11.5943 -141.92 7.84105 199.031 PRESSAVG: 58880 30.9613 0.55205 -57.247 34.1577 -2.13835 86.6717 -31.4163 67.4704 11.9735 GPRESSAVG: 58880 26.0994 -2.82403 -53.637 22.0677 2.77843 82.2954 -30.8141 51.7303 12.5503 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 58880 CPU: 354.976, 0.00581723/step Wall: 354.976, 0.00581723/step, 0.000840266 hours remaining, 243.687500 MB of memory in use. ENERGY: 58880 2232.4186 12792.6817 13946.0921 147.7266 -237669.9222 9967.8464 83.1118 0.0000 26759.7814 -171740.2634 153.7888 -198500.0449 -171553.6161 153.8836 62.3732 96.1864 753296.5111 13.5988 13.8094 PRESSURE: 58920 113.337 -19.2562 5.68954 16.4557 -17.9985 14.3996 34.1504 16.5094 491.493 GPRESSURE: 58920 181.003 43.8208 32.4645 -66.4964 -36.2047 -3.65688 -17.5995 -43.464 539.381 PRESSAVG: 58920 -22.6565 -99.7471 -42.2277 -59.0902 65.2487 -48.9855 2.29692 -39.5591 -75.3006 GPRESSAVG: 58920 -20.2038 -87.7986 -35.9552 -51.8494 62.053 -43.4451 -5.48885 -30.0876 -75.0566 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 58920 CPU: 355.21, 0.00586014/step Wall: 355.21, 0.00586014/step, 0.000781352 hours remaining, 243.687500 MB of memory in use. ENERGY: 58920 2258.4186 12802.9310 13941.0172 146.8599 -237942.1213 10149.9807 87.2459 0.0000 26851.9214 -171703.7465 154.3184 -198555.6679 -171510.2118 154.2209 195.6106 228.0596 752355.0826 -10.9028 -11.0691 PRESSURE: 58960 36.4439 -134.227 -182.117 -121.095 206.048 -48.7644 -150.418 -83.8452 327.359 GPRESSURE: 58960 31.5059 -97.7919 -169.337 -93.7393 296.16 -38.3907 -151.861 -49.5664 336.453 PRESSAVG: 58960 -83.1402 -27.3809 -60.9484 -1.40075 48.7033 0.226107 -42.2471 -9.84043 -1.5843 GPRESSAVG: 58960 -79.6679 -37.8568 -70.5918 -10.7722 46.2612 -9.88732 -38.9767 -6.96995 -0.267082 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 58960 CPU: 355.441, 0.0057643/step Wall: 355.441, 0.0057643/step, 0.000704525 hours remaining, 243.687500 MB of memory in use. ENERGY: 58960 2237.8383 12823.0880 13940.4140 149.2097 -237852.7038 10064.7004 93.1961 0.0000 26938.0477 -171606.2097 154.8133 -198544.2574 -171409.1130 154.1213 189.9501 221.3728 752442.7571 -12.0070 -11.2246 PRESSURE: 59000 -92.7694 121.937 103.487 139.303 495.974 -220.764 150.152 -254.207 -163.698 GPRESSURE: 59000 -48.7303 -4.39854 30.6195 149.54 461.063 -211.676 152.705 -246.944 -77.5137 PRESSAVG: 59000 -172.822 0.277123 28.7404 15.297 133.39 -74.2612 73.0527 -116.657 36.1445 GPRESSAVG: 59000 -183.867 7.39319 30.1354 16.2207 140.611 -68.5624 70.2343 -123.139 39.3083 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 59000 CPU: 355.675, 0.00584815/step Wall: 355.675, 0.00584814/step, 0.000649793 hours remaining, 243.687500 MB of memory in use. ENERGY: 59000 2283.8558 12855.1578 13937.4181 143.1915 -237675.6032 10038.7695 95.4664 0.0000 26771.0411 -171550.7031 153.8535 -198321.7441 -171365.1456 154.1076 79.8357 111.6063 752589.0339 -1.0957 -1.3159 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 59000 WRITING COORDINATES TO RESTART FILE AT STEP 59000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 59000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 59040 -83.9665 -127.106 -115.499 -121.187 -96.3829 71.2783 -24.5332 16.9874 -131.358 GPRESSURE: 59040 -65.3938 -70.0222 -106.285 -66.7109 -29.2473 93.6712 -31.71 19.9252 -103.815 PRESSAVG: 59040 -56.3994 -14.2333 -93.1876 -0.297139 99.2483 78.0802 -18.3787 22.21 26.9148 GPRESSAVG: 59040 -48.8088 -23.7881 -92.0741 5.25356 97.0581 80.3025 -13.4988 22.7644 21.3389 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 59040 CPU: 356.792, 0.0279195/step Wall: 356.792, 0.0279195/step, 0.00279195 hours remaining, 243.687500 MB of memory in use. ENERGY: 59040 2224.5960 12849.3835 13948.0721 149.8888 -237462.5065 9773.9440 91.7606 0.0000 26864.3742 -171560.4875 154.3899 -198424.8616 -171368.3028 154.5125 -103.9026 -66.1521 753213.9022 23.2545 23.1961 PRESSURE: 59080 -431.238 -2.43411 -2.06343 -12.0967 -124.011 -63.267 61.5152 -94.1152 86.6243 GPRESSURE: 59080 -327.938 -54.0537 -42.6698 -54.5787 -108.102 -144.091 87.6076 -24.0393 58.1578 PRESSAVG: 59080 -54.6096 19.6503 -38.6609 19.0645 113.824 22.2976 37.7909 -11.9505 -18.0773 GPRESSAVG: 59080 -56.749 23.4487 -39.0267 14.844 116.605 19.9165 36.2458 -8.18404 -19.6952 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 59080 CPU: 357.024, 0.00581946/step Wall: 357.024, 0.00581946/step, 0.000517286 hours remaining, 243.648438 MB of memory in use. ENERGY: 59080 2252.2619 12875.9251 13936.8959 137.1165 -237361.6775 9716.0307 85.9272 0.0000 26848.8988 -171508.6214 154.3010 -198357.5201 -171316.4500 154.6601 -156.2083 -125.9608 753660.9486 13.7122 13.3870 PRESSURE: 59120 -48.8326 -84.1603 -63.6202 -107.444 -154.718 -21.4425 -60.9414 -46.6199 -247.177 GPRESSURE: 59120 -30.5846 -111.349 -58.7007 -43.7806 -119.258 -23.3105 -8.7582 -11.9185 -193.704 PRESSAVG: 59120 -32.7637 -8.53904 23.1288 -26.8811 72.1597 -7.68924 69.282 -33.7443 22.9167 GPRESSAVG: 59120 -32.6813 -8.44255 29.7685 -27.7872 65.6266 -7.34694 65.8674 -31.6588 28.9185 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 59120 CPU: 357.255, 0.0057767/step Wall: 357.255, 0.00577671/step, 0.000449299 hours remaining, 243.648438 MB of memory in use. ENERGY: 59120 2234.3535 12925.4325 13925.0592 143.7244 -237592.1583 9839.0253 86.1732 0.0000 26930.3281 -171508.0622 154.7690 -198438.3904 -171317.9995 154.6632 -150.2427 -114.5154 753390.5920 20.7709 20.6213 PRESSURE: 59160 -203.952 16.9824 -52.5427 -9.4915 116.99 10.0605 -95.919 17.8265 -247.546 GPRESSURE: 59160 -172.917 -35.3838 -32.9662 -21.8828 125.748 39.178 -79.0994 -76.9896 -182.977 PRESSAVG: 59160 -2.29492 51.1179 29.8669 30.7214 -3.92351 14.5641 -3.74917 4.96302 7.68403 GPRESSAVG: 59160 -4.69318 44.2751 24.6209 31.9299 0.337996 16.7307 4.73454 -6.23777 5.26352 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 59160 CPU: 357.489, 0.00584396/step Wall: 357.489, 0.00584396/step, 0.000389598 hours remaining, 243.648438 MB of memory in use. ENERGY: 59160 2294.7196 12867.1943 13904.0073 139.2492 -237717.7130 9958.0586 89.0150 0.0000 26909.2512 -171556.2177 154.6478 -198465.4689 -171367.4320 154.4602 -111.5027 -76.7154 753457.3870 0.4885 0.3028 PRESSURE: 59200 -202.863 -196.177 109.916 -228.835 -23.2941 45.5609 71.6466 56.9674 -65.5625 GPRESSURE: 59200 -127.687 -148.725 16.8468 -249.55 11.7358 65.4829 72.9294 72.7485 -69.9568 PRESSAVG: 59200 -82.2741 -38.0796 43.6759 -72.073 86.8245 14.1932 0.951982 24.5715 -11.7574 GPRESSAVG: 59200 -81.517 -35.7151 43.2973 -67.7746 88.1466 13.5511 -0.144367 25.1357 -13.6951 TIMING: 59200 CPU: 357.721, 0.00579715/step Wall: 357.721, 0.00579715/step, 0.000322064 hours remaining, 243.648438 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: 59200 2294.9310 12709.8385 13948.0375 145.5717 -237482.3270 9864.7319 85.5982 0.0000 26904.8410 -171528.7771 154.6225 -198433.6181 -171340.4012 154.6723 -97.2398 -61.9694 753522.8606 -2.4023 -2.3552 PRESSURE: 59240 -145.38 -8.86222 207.492 -0.0314472 -34.2431 159.616 152.652 153.346 128.472 GPRESSURE: 59240 -123.959 14.749 208.859 -118.079 -23.2473 30.7446 69.1267 164.003 188.343 PRESSAVG: 59240 -46.3024 18.7774 16.6504 5.31694 60.1361 -19.5168 -27.2955 -17.3554 -6.5184 GPRESSAVG: 59240 -45.012 25.2539 19.7521 -5.828 57.3196 -20.349 -30.3904 -15.9214 -4.13178 TIMING: 59240 CPU: 357.952, 0.00576184/step Wall: 357.952, 0.00576184/step, 0.000256082 hours remaining, 243.687500 MB of memory in use. ENERGY: 59240 2300.3591 12847.9317 13961.3193 154.2893 -237601.2266 9939.2507 89.0470 0.0000 26806.3016 -171502.7278 154.0562 -198309.0295 -171312.4713 154.3315 -17.0505 13.7122 752857.9426 2.4384 2.7253 PRESSURE: 59280 -12.0777 -95.1393 -160.383 -76.6283 -81.7783 13.5371 -217.24 -25.7612 352.284 GPRESSURE: 59280 18.2337 -147.642 -96.629 3.48039 -43.333 45.9385 -185.381 -92.6218 368.92 PRESSAVG: 59280 -77.3423 -87.4532 86.398 -61.828 74.4594 43.1582 28.6324 12.1704 -10.4098 GPRESSAVG: 59280 -77.8794 -81.5729 83.1356 -49.6984 75.4128 45.345 23.6921 15.2166 -11.4898 TIMING: 59280 CPU: 358.183, 0.00577971/step Wall: 358.183, 0.00577971/step, 0.000192657 hours remaining, 243.687500 MB of memory in use. ENERGY: 59280 2242.4047 12906.4437 13956.5902 148.1067 -237713.2222 10024.7417 94.0778 0.0000 26905.5178 -171435.3395 154.6264 -198340.8574 -171250.0663 154.5347 86.1425 114.6068 753050.1253 -4.4309 -4.6521 PRESSURE: 59320 -114.304 29.1396 188.741 39.2787 177.728 91.2664 190.485 45.7949 302.544 GPRESSURE: 59320 -98.0959 -10.5799 172.754 -88.3645 292.868 104.588 191.382 9.76439 274.941 PRESSAVG: 59320 -74.6189 -25.3177 60.0087 -15.7203 97.612 -41.7711 23.6465 -75.7806 -14.5757 GPRESSAVG: 59320 -71.3427 -42.8083 62.3347 -22.9785 95.4379 -38.6562 26.9616 -75.5701 -15.8689 TIMING: 59320 CPU: 358.413, 0.00576383/step Wall: 358.413, 0.00576383/step, 0.000128085 hours remaining, 243.687500 MB of memory in use. ENERGY: 59320 2256.3704 12795.2888 13946.2601 164.1337 -237631.9657 10018.4950 91.3411 0.0000 26952.8804 -171407.1960 154.8986 -198360.0764 -171215.1433 154.6405 121.9894 156.5712 752655.0801 2.8058 2.7421 PRESSURE: 59360 -134.907 -63.965 -101.012 -64.9782 135.735 -47.8912 -44.6998 -117.464 -174.078 GPRESSURE: 59360 -48.5359 2.42773 -108.317 -117.38 115.078 -73.0211 -32.5507 -154.195 -151.516 PRESSAVG: 59360 -20.6348 -8.88443 26.4249 -6.16103 14.0145 29.7961 59.7308 -31.0739 22.925 GPRESSAVG: 59360 -22.9465 -2.92358 23.7686 0.602906 15.2626 31.3517 61.6853 -28.5718 25.0181 TIMING: 59360 CPU: 358.644, 0.00576872/step Wall: 358.644, 0.00576872/step, 6.40969e-05 hours remaining, 243.687500 MB of memory in use. ENERGY: 59360 2273.1012 12877.2570 13964.0136 147.8396 -237580.1011 9887.1567 92.2776 0.0000 26950.5119 -171387.9435 154.8850 -198338.4553 -171195.3487 154.8404 -57.7497 -28.3245 753197.3628 5.4349 5.7780 PRESSURE: 59400 -260.551 -31.021 99.3808 -15.9851 7.87557 1.43212 137.441 -72.8614 -212.892 GPRESSURE: 59400 -249.63 -24.6849 120.919 -55.313 58.3071 -50.0579 119.423 25.1321 -170.094 PRESSAVG: 59400 -20.9206 -39.3521 -12.0897 -26.9111 80.3087 62.7762 43.9552 -6.49517 -18.0279 GPRESSAVG: 59400 -20.8147 -32.5758 -17.6994 -37.9624 79.3503 56.8628 46.589 -12.074 -19.1508 TIMING: 59400 CPU: 358.873, 0.00573019/step Wall: 358.873, 0.00573019/step, 0 hours remaining, 243.687500 MB of memory in use. ENERGY: 59400 2266.2696 12901.5401 13986.3473 148.0273 -237807.0470 10037.4156 91.1561 0.0000 27023.4893 -171352.8017 155.3044 -198376.2910 -171161.3815 154.9592 -155.1892 -120.4723 753255.2308 13.7867 13.1283 TCL: Setting parameter langevintemp to 158 TCL: Setting parameter langevinpistontemp to 158 TCL: Running for 600 steps PRESSURE: 59400 -263.56 -30.7722 99.5545 -15.7363 8.6255 0.940699 137.615 -73.3527 -211.317 GPRESSURE: 59400 -249.379 -24.3175 121.163 -54.9455 58.5618 -50.0427 119.667 25.1474 -170.459 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 59400 2266.2696 12901.5401 13986.3473 148.0273 -237807.0470 10037.4155 91.1561 0.0000 27022.7870 -171353.5041 155.3003 -198376.2911 -171163.7639 155.3003 -155.4170 -120.4253 753255.2308 -155.4170 -120.4253 PRESSURE: 59440 -10.6996 4.64334 6.74267 17.0813 -105.337 -34.7068 17.5221 -40.1488 130.661 GPRESSURE: 59440 30.7671 -44.1303 -17.9638 81.085 -47.0707 -106.879 14.5525 -50.2446 106.321 PRESSAVG: 59440 -62.7198 -18.2335 40.9622 -6.49284 53.6034 35.0675 60.9925 -17.6299 -3.16435 GPRESSAVG: 59440 -63.3193 -23.6832 50.4748 4.97388 54.0257 35.6338 60.7623 -19.8024 -3.9674 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 59440 CPU: 359.113, 0.00568887/step Wall: 359.113, 0.00568887/step, 0.000884935 hours remaining, 243.687500 MB of memory in use. ENERGY: 59440 2305.4403 12945.9345 13915.5294 151.9773 -237780.4153 9999.2992 89.6264 0.0000 27032.0845 -171340.5236 155.3538 -198372.6081 -171149.4121 155.2115 4.8746 30.0058 752510.3773 -4.0936 -4.4203 PRESSURE: 59480 -70.2456 59.53 -11.2482 65.0212 230.126 -24.8183 -22.035 -18.6312 46.2706 GPRESSURE: 59480 -80.2605 80.3968 25.341 -14.0437 300.784 0.280082 -52.6033 -26.4275 96.394 PRESSAVG: 59480 -46.9739 -34.0111 20.0948 -24.7679 61.3544 6.45543 19.2764 17.4114 -2.00401 GPRESSAVG: 59480 -48.3931 -32.8484 14.533 -30.7849 63.6917 9.4625 13.4445 22.5217 -2.01077 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 59480 CPU: 359.344, 0.00577426/step Wall: 359.344, 0.00577426/step, 0.00083406 hours remaining, 243.648438 MB of memory in use. ENERGY: 59480 2241.6041 12908.0222 13982.2340 136.1408 -237488.6547 9918.1835 85.9582 0.0000 26911.7534 -171304.7586 154.6622 -198216.5120 -171114.4946 155.0604 68.7170 105.6390 752629.6628 4.1255 4.4293 PRESSURE: 59520 -268.529 -10.4408 121.179 -24.8475 177.398 82.0537 105.282 83.4536 -112.188 GPRESSURE: 59520 -177.783 24.6292 120.824 26.865 143.987 78.0824 148.198 119.085 -81.4057 PRESSAVG: 59520 -106.545 -34.0425 51.2155 -38.3558 123.427 18.5716 40.9535 17.9971 25.2237 GPRESSAVG: 59520 -105.329 -33.0391 52.1852 -34.1845 121.901 20.6735 38.2579 19.2627 25.2047 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 59520 CPU: 359.574, 0.00574986/step Wall: 359.574, 0.00574987/step, 0.000766649 hours remaining, 243.687500 MB of memory in use. ENERGY: 59520 2285.3885 12918.3477 13980.1555 148.3788 -237812.2941 10017.5618 83.3402 0.0000 27055.2732 -171323.8484 155.4870 -198379.1216 -171139.5231 155.0940 -67.7730 -38.4006 752458.3135 14.0351 13.9255 PRESSURE: 59560 64.8918 -38.2351 164.529 -69.0474 11.1477 -1.97083 156.744 -5.43029 -270.325 GPRESSURE: 59560 77.366 -135.669 178.349 -84.0729 55.496 2.5281 68.0051 -4.85358 -217.456 PRESSAVG: 59560 -135.557 7.83077 16.6448 -17.6044 98.4257 21.637 -2.75151 22.7565 1.13828 GPRESSAVG: 59560 -139.05 1.6409 16.7438 -18.2652 98.1532 15.6036 9.27584 22.8598 5.07824 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 59560 CPU: 359.803, 0.00572275/step Wall: 359.803, 0.00572275/step, 0.000699447 hours remaining, 243.687500 MB of memory in use. ENERGY: 59560 2280.5227 12944.5453 13993.9227 139.0918 -237859.9291 10126.1262 88.4099 0.0000 26985.2899 -171302.0206 155.0848 -198287.3105 -171109.4071 155.1579 -64.7620 -28.1979 751961.7985 -11.9975 -11.9395 PRESSURE: 59600 -306.112 97.7265 -32.8791 84.9716 -271.518 87.1926 -22.7857 45.1753 46.0256 GPRESSURE: 59600 -259.021 109.385 -38.9023 104.826 -268.097 65.0203 -23.0621 77.5566 81.5229 PRESSAVG: 59600 3.43471 -59.3001 43.3858 -77.0629 -13.4873 2.75257 51.9287 -19.3462 10.1244 GPRESSAVG: 59600 6.12154 -55.8527 38.8179 -71.009 -13.411 6.52259 50.1675 -21.2422 6.88599 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 59600 CPU: 360.034, 0.00576741/step Wall: 360.034, 0.00576741/step, 0.000640823 hours remaining, 243.687500 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: 59600 2296.9832 12962.2649 13953.4510 142.8062 -237613.7305 9824.3203 91.0544 0.0000 27104.1200 -171238.7306 155.7678 -198342.8505 -171053.0018 155.5007 -177.2016 -148.5317 752993.7872 0.0239 -0.1345 PRESSURE: 59640 -200.294 72.9261 19.5151 81.3652 -223.764 161.997 22.9217 130.866 -100.013 GPRESSURE: 59640 -159.743 126.349 -38.0453 -19.7988 -152.705 147.817 9.95978 48.3604 -118.16 PRESSAVG: 59640 -102.452 101.444 -73.8848 95.1057 12.6401 70.0986 -61.484 35.5638 -16.6298 GPRESSAVG: 59640 -101.931 105.021 -69.0931 88.8646 10.5512 71.1652 -69.0888 33.8462 -16.334 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 59640 CPU: 360.264, 0.00574902/step Wall: 360.264, 0.00574901/step, 0.000574901 hours remaining, 243.687500 MB of memory in use. ENERGY: 59640 2277.7965 12931.6048 13940.4423 129.4362 -237821.7213 10012.5244 92.7352 0.0000 27194.9909 -171242.1910 156.2900 -198437.1819 -171052.5464 155.7040 -174.6901 -143.5358 752915.3888 -35.4805 -35.9046 PRESSURE: 59680 -159.479 46.1103 -22.2414 87.4622 321.316 79.8426 -43.4637 85.6342 292.278 GPRESSURE: 59680 -118.706 72.4751 -49.963 145.895 355.369 39.7759 83.4039 78.8174 304.324 PRESSAVG: 59680 -97.1136 -85.7872 -28.517 -62.8598 83.6426 15.5549 -35.6612 5.86647 62.7316 GPRESSAVG: 59680 -98.1755 -81.7498 -27.4409 -64.094 85.7403 16.7599 -32.2534 8.17196 63.4244 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 59680 CPU: 360.492, 0.00569602/step Wall: 360.492, 0.00569602/step, 0.000506313 hours remaining, 243.687500 MB of memory in use. ENERGY: 59680 2281.0413 12953.7376 13937.4337 130.8396 -237602.1763 10088.3002 95.2597 0.0000 26864.2276 -171251.3365 154.3891 -198115.5641 -171058.5457 155.5048 151.3715 180.3292 752663.7626 16.4202 16.9964 PRESSURE: 59720 -67.0877 -144.843 23.1164 -101.768 237.695 13.3212 45.7743 -12.9228 690.138 GPRESSURE: 59720 26.4025 -160.495 10.9565 -121.464 328.788 -43.4474 19.6875 -25.1335 612.893 PRESSAVG: 59720 -73.2238 -40.5589 16.4906 10.291 94.0953 6.01383 14.1463 6.38907 -1.03575 GPRESSAVG: 59720 -66.4955 -41.0107 15.1573 6.91079 94.5726 9.63116 11.9738 -0.660539 -8.26576 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 59720 CPU: 360.725, 0.00583054/step Wall: 360.725, 0.00583055/step, 0.000453487 hours remaining, 243.687500 MB of memory in use. ENERGY: 59720 2216.5776 12830.9984 13933.5573 148.8385 -237666.7110 10055.3030 89.5585 0.0000 27157.7867 -171234.0910 156.0762 -198391.8777 -171037.2084 155.2889 286.9152 322.6943 752259.8306 6.6119 6.6038 PRESSURE: 59760 -163.229 44.2079 14.138 46.0602 60.6912 3.59576 61.3017 -85.6023 -8.77778 GPRESSURE: 59760 -120.933 49.3482 -11.8942 29.605 83.333 -28.989 57.1379 -36.7869 27.299 PRESSAVG: 59760 -79.2153 -68.9707 6.04743 -47.9464 130.953 68.6139 43.2145 4.05982 -7.97414 GPRESSAVG: 59760 -83.2362 -74.4907 10.6506 -42.0428 129.612 59.6153 42.9436 16.2561 -2.67652 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 59760 CPU: 360.954, 0.00574138/step Wall: 360.954, 0.00574139/step, 0.000382759 hours remaining, 243.687500 MB of memory in use. ENERGY: 59760 2261.7985 12929.2716 13900.2480 154.7517 -237329.5632 9683.6251 93.7565 0.0000 27109.9832 -171196.1286 155.8014 -198306.1118 -171003.3663 155.3963 -37.1052 -3.4336 753457.5369 14.5878 14.5663 PRESSURE: 59800 -102.969 238.081 -9.14149 178.943 -38.2485 218.15 22.4369 101.206 -173.975 GPRESSURE: 59800 -43.7598 246.126 -87.381 182.146 1.4405 225.374 35.4589 60.2937 -163.921 PRESSAVG: 59800 -157.81 25.4605 -43.4391 -7.72092 75.9424 66.9511 -5.32941 -38.1182 0.929762 GPRESSAVG: 59800 -158.203 25.7959 -47.3424 -9.05058 74.8409 72.8703 -2.11116 -49.6745 2.38125 TIMING: 59800 CPU: 361.182, 0.00568485/step Wall: 361.182, 0.00568484/step, 0.000315825 hours remaining, 243.687500 MB of memory in use. ENERGY: 59800 2294.4202 12894.7769 13931.4944 153.6450 -237423.6139 9774.7045 90.8924 0.0000 27092.4844 -171191.1963 155.7009 -198283.6806 -170996.1411 155.5897 -105.0643 -68.7469 753112.1443 -26.9792 -26.9936 PRESSURE: 59840 -19.7313 -128.39 -75.9823 -187.082 -150.178 -201.579 -61.0986 -257.818 -333.739 GPRESSURE: 59840 -78.485 -148.556 -63.1523 -173.777 -47.492 -199.46 16.6807 -109.057 -289.076 PRESSAVG: 59840 7.33438 -44.1621 -34.8751 -107.684 3.17199 30.9712 -3.3506 -58.7056 1.21455 GPRESSAVG: 59840 5.3236 -43.148 -31.8153 -102.516 10.3138 30.309 -7.15795 -46.9936 -3.56236 TIMING: 59840 CPU: 361.41, 0.00569666/step Wall: 361.41, 0.00569666/step, 0.000253185 hours remaining, 243.687500 MB of memory in use. ENERGY: 59840 2301.2186 12798.4605 13928.9152 140.0875 -237601.3369 9915.0124 85.5389 0.0000 27250.7301 -171181.3737 156.6103 -198432.1038 -170981.8615 155.6242 -167.8827 -138.3508 752538.4922 3.9070 4.0250 PRESSURE: 59880 -192.582 53.2709 43.2773 22.7184 226.643 -38.7085 18.215 -28.5625 74.2237 GPRESSURE: 59880 -100.933 59.7754 -32.3733 -62.6216 193.293 -36.9794 -14.4078 -62.8138 111.278 PRESSAVG: 59880 -94.1505 -29.3638 -37.8519 -78.8005 79.8221 -15.6783 -42.0903 -40.7752 -40.7643 GPRESSAVG: 59880 -90.7495 -29.3499 -35.2892 -83.8502 73.0173 -19.3266 -40.5564 -44.4322 -38.1349 TIMING: 59880 CPU: 361.639, 0.0057282/step Wall: 361.639, 0.0057282/step, 0.00019094 hours remaining, 243.687500 MB of memory in use. ENERGY: 59880 2293.6228 12854.0045 13967.7919 152.3901 -237527.6010 9944.9762 86.2089 0.0000 27104.2828 -171124.3238 155.7687 -198228.6066 -170927.5620 155.4908 36.0950 67.8794 752586.6224 -18.3642 -18.6223 PRESSURE: 59920 31.045 -48.3667 -20.8619 10.0079 -70.2783 -7.29491 -50.9055 85.2112 45.3523 GPRESSURE: 59920 51.5795 -33.2328 -82.5109 81.9673 -44.0522 -2.73335 49.9464 31.2205 96.0911 PRESSAVG: 59920 -76.192 -91.0739 68.5536 -78.1845 59.9664 -41.7798 29.9433 11.4522 9.9568 GPRESSAVG: 59920 -81.1602 -86.4969 62.7403 -76.343 60.3702 -38.9755 31.1315 10.5262 15.3162 TIMING: 59920 CPU: 361.87, 0.00577344/step Wall: 361.87, 0.00577344/step, 0.000128299 hours remaining, 243.687500 MB of memory in use. ENERGY: 59920 2270.4683 12921.3849 13965.6582 149.3614 -237456.4130 9924.0459 87.1803 0.0000 27076.6568 -171061.6573 155.6099 -198138.3141 -170870.9509 155.1962 2.0397 34.5395 753046.9978 -2.0896 -1.8246 PRESSURE: 59960 -32.9841 -52.0787 -182.218 26.9769 -85.5076 -169.26 -183.958 -84.9001 -297.601 GPRESSURE: 59960 -57.8365 -127.73 -152.731 16.4348 -48.8185 -208.608 -206.76 -16.58 -213.388 PRESSAVG: 59960 55.4053 -115.626 8.62549 -40.5528 -10.0148 -48.9762 -4.20688 41.7654 -14.2621 GPRESSAVG: 59960 55.4875 -119.781 6.56627 -43.6011 -9.62263 -55.8245 -12.4104 43.329 -15.1491 TIMING: 59960 CPU: 362.099, 0.00573252/step Wall: 362.099, 0.00573252/step, 6.36947e-05 hours remaining, 243.687500 MB of memory in use. ENERGY: 59960 2335.4364 12997.1911 13976.5784 143.9758 -237590.3234 9900.5981 89.5587 0.0000 27091.3810 -171055.6040 155.6945 -198146.9850 -170862.5950 155.8604 -138.6975 -106.6810 752992.6878 10.3761 10.2386 PRESSURE: 60000 151.458 -91.5446 43.7868 -36.3397 -221.84 9.20609 92.8092 55.8268 237.749 GPRESSURE: 60000 225.537 -52.5646 31.2271 -36.2008 -179.978 -43.4783 57.4767 23.673 204.642 PRESSAVG: 60000 -86.7764 -66.1229 -13.3517 0.968327 33.6374 32.6204 2.85174 105.905 35.516 GPRESSAVG: 60000 -84.1093 -63.1799 -11.7179 12.9389 34.1362 33.9744 6.79779 103.4 32.0819 TIMING: 60000 CPU: 362.327, 0.00570556/step Wall: 362.327, 0.00570555/step, 0 hours remaining, 243.687500 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: 60000 2274.3703 12961.3055 13978.4824 160.0199 -237420.1914 9873.2312 93.6532 0.0000 27060.4863 -171018.6426 155.5170 -198079.1289 -170830.6736 155.9953 55.7890 83.4005 753295.5065 -5.8743 -5.9637 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 60000 WRITING COORDINATES TO RESTART FILE AT STEP 60000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 60000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 159 TCL: Setting parameter langevinpistontemp to 159 TCL: Running for 600 steps PRESSURE: 60000 150.546 -89.2115 43.7201 -34.0067 -223.629 10.7068 92.7421 57.3273 233.291 GPRESSURE: 60000 225.477 -52.3638 31.1321 -35.9999 -180.079 -43.7477 57.3814 23.4033 204.6 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 60000 2274.3703 12961.3055 13978.4824 160.0199 -237420.1920 9873.2312 93.6532 0.0000 27059.7893 -171019.3403 155.5130 -198079.1296 -170830.3841 155.5130 53.4025 83.3326 753295.5065 53.4025 83.3326 PRESSURE: 60040 125.248 37.4879 -134.673 36.2448 36.2993 -24.9636 -63.0766 -52.2655 169.41 GPRESSURE: 60040 79.0986 35.544 -158.881 -14.658 74.2438 -48.505 -14.2037 -68.1693 278.91 PRESSAVG: 60040 23.9861 -97.3688 -70.2654 -66.6615 30.6093 -13.1994 -5.01251 -5.49143 -20.4517 GPRESSAVG: 60040 21.788 -103.814 -66.7279 -70.556 31.1778 -10.988 -2.58105 1.38155 -18.7085 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60040 CPU: 362.839, 0.00568361/step Wall: 362.839, 0.00568361/step, 0.000884116 hours remaining, 243.687500 MB of memory in use. ENERGY: 60040 2282.5952 13060.1459 13968.3856 150.6698 -237580.2589 9803.3009 89.8207 0.0000 27252.8788 -170972.4620 156.6227 -198225.3408 -170785.0406 156.1598 110.3191 144.0842 752227.3562 11.3812 11.4191 PRESSURE: 60080 103.021 52.1472 -178.281 10.7784 209.156 19.0085 -145.157 -11.7526 172.311 GPRESSURE: 60080 137.89 75.9498 -196.899 -10.4121 287.338 54.8787 -190.018 22.0497 152.643 PRESSAVG: 60080 -13.0988 -37.031 -110.312 -59.437 102.575 67.9326 -55.0163 29.5412 2.49299 GPRESSAVG: 60080 -16.3218 -28.7906 -111.586 -67.83 101.871 68.5282 -52.861 21.9044 4.9635 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60080 CPU: 363.068, 0.00572474/step Wall: 363.068, 0.00572474/step, 0.000826906 hours remaining, 243.687500 MB of memory in use. ENERGY: 60080 2307.1009 13052.4497 14006.5982 138.6748 -237598.8337 9937.9779 82.4685 0.0000 27138.3447 -170935.2189 155.9644 -198073.5637 -170743.6115 156.2301 161.4962 192.6234 751561.4793 30.6562 30.1710 PRESSURE: 60120 -328.14 -89.8305 -60.1212 -137.432 45.1749 -129.622 -54.6985 -158.063 28.4607 GPRESSURE: 60120 -303.275 -149.202 -80.8653 -164.695 54.7023 -132.634 -70.098 -85.4813 101.619 PRESSAVG: 60120 -1.76862 6.75629 -43.0761 -41.1989 -106.69 -28.3283 -27.7495 -59.1979 23.9832 GPRESSAVG: 60120 5.0125 5.04163 -43.465 -35.6893 -109.008 -30.6797 -26.7409 -50.2994 20.8475 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60120 CPU: 363.301, 0.00580207/step Wall: 363.301, 0.00580207/step, 0.000773609 hours remaining, 243.687500 MB of memory in use. ENERGY: 60120 2309.2640 12938.9826 14009.1836 151.0108 -237136.9867 9518.5835 79.2652 0.0000 27260.9008 -170869.7962 156.6688 -198130.6971 -170675.5243 156.1994 -84.8348 -48.9847 752168.6423 -28.1585 -27.7158 PRESSURE: 60160 -52.6231 79.6553 -124.233 -11.5293 -100.801 -6.03288 -138.032 29.9365 123.876 GPRESSURE: 60160 15.89 127.309 -194.545 -3.98009 -131.536 33.02 -57.6422 -24.4919 195.283 PRESSAVG: 60160 -26.1414 5.09831 -22.4094 -60.9246 -27.4744 39.5672 -37.1702 55.8962 -23.2999 GPRESSAVG: 60160 -29.7424 5.57953 -24.4579 -67.9441 -27.4677 43.2798 -47.2217 47.2855 -19.8134 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60160 CPU: 363.534, 0.00582649/step Wall: 363.534, 0.00582649/step, 0.000712127 hours remaining, 243.687500 MB of memory in use. ENERGY: 60160 2258.0399 13004.1643 14022.6092 149.1484 -237398.5925 9778.8765 87.1015 0.0000 27257.9387 -170840.7140 156.6517 -198098.6527 -170649.6329 156.2990 -9.8491 26.5457 751923.0782 -25.6386 -25.6745 LDB: ============= START OF LOAD BALANCING ============== 376.24 LDB: ============== END OF LOAD BALANCING =============== 376.24 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 376.242 PRESSURE: 60200 44.0768 29.7112 135.884 -44.871 -47.8021 -98.1061 132.894 -95.9942 -241.647 GPRESSURE: 60200 60.4449 25.9652 170.067 -24.4183 49.1083 -85.6622 61.9702 -50.5097 -246.021 PRESSAVG: 60200 3.27274 68.9771 19.1611 -13.2447 37.3743 -79.0851 7.44449 -57.0062 -22.978 GPRESSAVG: 60200 7.41461 64.6959 24.172 -8.16901 37.2323 -75.4444 14.322 -53.4855 -26.3426 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60200 CPU: 363.766, 0.00582173/step Wall: 363.766, 0.00582173/step, 0.000646858 hours remaining, 243.285156 MB of memory in use. ENERGY: 60200 2279.6947 13000.4792 13985.6669 141.6466 -237200.9709 9649.7488 88.3447 0.0000 27219.8548 -170835.5353 156.4329 -198055.3901 -170642.1491 156.7157 -81.7908 -45.4892 752361.1971 5.8897 6.1014 PRESSURE: 60240 -92.8603 -26.6843 -41.1313 -67.0585 -76.0567 125.311 6.90566 41.8675 -194.591 GPRESSURE: 60240 -99.5665 -105.216 -62.3747 -70.9388 -14.471 95.0473 -7.47039 18.1606 -152.682 PRESSAVG: 60240 -55.0043 9.36297 -40.5478 -52.1876 43.4333 34.2649 -18.0028 -6.91734 52.5746 GPRESSAVG: 60240 -59.4952 14.4962 -40.5016 -52.7496 48.3467 27.3364 -15.54 -3.1914 50.7996 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60240 CPU: 363.998, 0.00578728/step Wall: 363.998, 0.00578728/step, 0.000578728 hours remaining, 243.367188 MB of memory in use. ENERGY: 60240 2286.1357 13003.4266 13938.2014 152.3938 -237411.6790 9768.3502 84.9885 0.0000 27328.8414 -170849.3413 157.0592 -198178.1828 -170657.0915 156.3739 -121.1693 -88.9066 752651.6204 13.6678 13.2170 PRESSURE: 60280 -290.453 5.53202 -161.465 -0.686839 -75.4397 19.4814 -61.6087 -101.741 -29.8326 GPRESSURE: 60280 -209.638 33.9119 -149.549 -17.3388 -65.2575 -26.3023 -33.585 -63.9298 -8.92606 PRESSAVG: 60280 -60.3559 19.1588 -9.85392 1.39265 70.0371 133.659 69.9837 23.5102 -5.71735 GPRESSAVG: 60280 -58.4615 16.1967 -13.2478 -1.34233 67.4226 132.536 71.8645 22.7813 -4.68146 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60280 CPU: 364.225, 0.00567955/step Wall: 364.225, 0.00567955/step, 0.000504849 hours remaining, 243.683594 MB of memory in use. ENERGY: 60280 2300.7323 12944.6403 13970.8205 156.8310 -237292.6704 9701.4044 91.3657 0.0000 27256.0712 -170870.8048 156.6410 -198126.8760 -170677.8722 156.4640 -131.9083 -94.6071 752772.8029 1.3213 1.4265 LDB: ============= START OF LOAD BALANCING ============== 376.816 LDB: Largest compute 2321 load 0.065076 is 18.0% of average load 0.361027 LDB: Average compute 0.009970 is 2.8% of average load 0.361027 LDB: TIME 376.817 LOAD: AVG 0.361027 MAX 0.403014 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 None MEM: 243.684 MB LDB: TIME 376.817 LOAD: AVG 0.361027 MAX 0.403014 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 243.684 MB LDB: TIME 376.818 LOAD: AVG 0.361027 MAX 0.403014 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 243.684 MB LDB: ============== END OF LOAD BALANCING =============== 376.819 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 376.822 PRESSURE: 60320 23.7187 -286.032 -2.29595 -257.956 220.6 108.936 45.1168 28.1176 -28.028 GPRESSURE: 60320 26.6178 -310.939 -33.4273 -211.855 232.036 118.77 87.3484 9.4655 29.3053 PRESSAVG: 60320 -43.7212 -84.8513 -58.7473 -78.4229 91.7803 101.35 13.7895 1.5869 -12.692 GPRESSAVG: 60320 -44.2562 -86.1801 -57.1962 -72.3725 92.58 104.408 9.67583 2.02864 -12.9124 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60320 CPU: 364.462, 0.00591295/step Wall: 364.462, 0.00591295/step, 0.000459896 hours remaining, 242.695312 MB of memory in use. ENERGY: 60320 2301.0870 12943.3595 13991.4864 150.7173 -237426.4679 9934.9905 87.0939 0.0000 27129.2899 -170888.4434 155.9124 -198017.7333 -170695.3090 156.3711 72.0969 95.9862 751909.6304 11.7890 11.8038 PRESSURE: 60360 -69.8959 -38.8559 -113.069 -4.34684 -168.67 65.2778 -97.0788 56.7367 -118.192 GPRESSURE: 60360 -45.7713 -50.7774 -160.926 56.389 -92.9744 112.806 17.9522 9.69634 -111.802 PRESSAVG: 60360 -93.7347 -103.461 -104.693 -66.6955 76.7288 143.445 -81.6376 87.6111 12.8586 GPRESSAVG: 60360 -92.1592 -101.204 -112.377 -72.9937 73.5861 145.419 -72.5975 87.8097 13.3878 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60360 CPU: 364.689, 0.00567723/step Wall: 364.689, 0.00567723/step, 0.000378482 hours remaining, 242.691406 MB of memory in use. ENERGY: 60360 2269.5642 12981.9550 13979.0588 139.4599 -237427.4765 9804.1482 89.3872 0.0000 27296.3704 -170867.5327 156.8726 -198163.9031 -170673.2789 156.4201 -118.9193 -83.5159 752565.0520 -1.3824 -1.7284 PRESSURE: 60400 -164.054 -80.334 -16.329 -75.9184 -145.175 44.7725 -13.2935 130.071 -106.414 GPRESSURE: 60400 -198.947 -118.88 -14.8297 -168.875 -71.85 -82 0.219226 90.5794 -52.5329 PRESSAVG: 60400 -74.0158 -96.5795 4.75915 -75.8985 43.9094 15.8483 27.2402 55.6924 10.2217 GPRESSAVG: 60400 -79.4654 -98.7044 8.57551 -70.3996 46.2361 11.3807 18.3994 49.7615 13.7728 TIMING: 60400 CPU: 364.918, 0.00572351/step Wall: 364.918, 0.00572351/step, 0.000317973 hours remaining, 242.812500 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: 60400 2295.5412 13014.1057 13972.1253 156.1700 -237367.4963 9710.1878 91.0288 0.0000 27338.4635 -170789.8741 157.1145 -198128.3376 -170594.6044 156.8445 -138.5475 -107.7768 752870.0016 -6.6283 -6.4855 PRESSURE: 60440 206.798 -99.1979 75.7483 -118.392 287.903 -181.603 55.6579 -43.3058 377.732 GPRESSURE: 60440 281.543 -0.467457 56.5878 -36.9799 323.606 -101.57 55.047 -6.1399 362.572 PRESSAVG: 60440 22.5336 -19.1858 68.106 -24.7772 49.0174 -80.3791 49.8325 42.8935 -17.0278 GPRESSAVG: 60440 26.4439 -19.6379 73.8747 -25.0729 49.4529 -77.6053 47.6615 43.8758 -21.087 TIMING: 60440 CPU: 365.146, 0.00571948/step Wall: 365.146, 0.00571948/step, 0.000254199 hours remaining, 242.734375 MB of memory in use. ENERGY: 60440 2274.4879 12937.6346 13986.7651 146.8471 -237801.0462 10227.1725 87.7544 0.0000 27301.1650 -170839.2196 156.9002 -198140.3846 -170649.4588 156.5160 290.8107 322.5737 751268.1160 18.1744 18.2699 PRESSURE: 60480 304.106 168.918 89.2572 175.309 51.2403 -37.6455 19.7525 13.4638 257.617 GPRESSURE: 60480 367.464 79.5554 103.446 147.743 125.112 -81.9707 94.0861 -75.2454 222.208 PRESSAVG: 60480 27.188 77.0883 67.1997 65.0836 16.8942 -82.4989 26.3131 19.0093 7.34064 GPRESSAVG: 60480 30.9264 84.5528 62.3052 63.1134 17.5405 -86.3619 28.1491 19.4447 3.5199 TIMING: 60480 CPU: 365.375, 0.00571174/step Wall: 365.375, 0.00571174/step, 0.000190391 hours remaining, 242.734375 MB of memory in use. ENERGY: 60480 2244.0257 12942.2678 13998.5003 156.3474 -237632.9000 10118.7775 82.5090 0.0000 27264.3764 -170826.0958 156.6887 -198090.4722 -170631.7248 156.3748 204.3211 238.2613 752191.3891 17.1409 17.3289 PRESSURE: 60520 -56.1436 -71.1461 95.8899 -36.264 -137.397 117.229 24.1414 52.0737 -85.2996 GPRESSURE: 60520 -11.4541 -80.828 126.584 -2.93408 -129.189 173.22 66.8987 9.70163 -31.4665 PRESSAVG: 60520 19.6814 12.1518 78.7906 35.2318 -23.1831 56.469 8.2113 40.8015 22.5238 GPRESSAVG: 60520 18.3727 7.19116 76.4049 36.8472 -30.0933 61.4299 8.17715 38.4893 30.2287 TIMING: 60520 CPU: 365.605, 0.00574463/step Wall: 365.605, 0.00574462/step, 0.000127658 hours remaining, 242.734375 MB of memory in use. ENERGY: 60520 2341.5355 12971.3160 13995.5940 154.8304 -237446.6697 9878.5403 87.0983 0.0000 27279.7910 -170737.9643 156.7773 -198017.7553 -170537.5571 156.8523 -92.9469 -57.3700 753003.9134 6.3407 6.1694 PRESSURE: 60560 -176.161 -117.002 176.801 -67.8873 -10.5832 101.756 103.324 -21.9607 -97.785 GPRESSURE: 60560 -127.636 -160.548 181.14 -120.823 20.7777 107.866 58.0481 65.0305 -72.4656 PRESSAVG: 60560 27.1546 -132.49 75.344 -85.491 21.9778 33.9297 -3.28552 -68.0098 -19.058 GPRESSAVG: 60560 27.5325 -140.383 80.8189 -80.0233 27.1566 34.3462 -6.17411 -64.3639 -23.5217 TIMING: 60560 CPU: 365.833, 0.00571528/step Wall: 365.833, 0.00571529/step, 6.35032e-05 hours remaining, 242.734375 MB of memory in use. ENERGY: 60560 2289.2514 13055.2591 13960.8088 158.1718 -237362.0462 9849.5297 88.0475 0.0000 27217.9811 -170742.9967 156.4221 -197960.9779 -170551.3387 156.7456 -94.8432 -59.7747 753091.9971 10.0248 10.3891 PRESSURE: 60600 11.3797 -144.084 12.7152 -107.442 -55.7219 -46.6395 -34.6229 -105.364 -56.239 GPRESSURE: 60600 49.8997 -77.9826 -87.2525 -98.2068 3.85235 -26.6349 -14.8391 57.6787 -62.0724 PRESSAVG: 60600 9.16527 -119.727 48.456 -73.4055 10.5461 93.6002 -16.5481 -4.10769 9.59966 GPRESSAVG: 60600 6.71438 -107.311 41.3041 -88.8639 8.35852 91.0676 -13.3928 -6.76237 12.8695 TIMING: 60600 CPU: 366.061, 0.00569486/step Wall: 366.061, 0.00569486/step, 0 hours remaining, 242.773438 MB of memory in use. ENERGY: 60600 2263.1030 12998.5723 13967.0252 157.9347 -237325.0648 9789.1259 89.4035 0.0000 27405.2362 -170654.6640 157.4983 -198059.9001 -170456.2671 156.8622 -33.5271 -2.7734 753590.1198 9.7703 9.3141 TCL: Setting parameter langevintemp to 160 TCL: Setting parameter langevinpistontemp to 160 TCL: Running for 600 steps PRESSURE: 60600 10.5712 -145.157 11.9697 -108.516 -53.9452 -45.3596 -35.3688 -104.084 -56.4417 GPRESSURE: 60600 49.9643 -77.8588 -87.216 -98.0831 3.69913 -26.4794 -14.8028 57.8345 -61.7323 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 60600 2263.1030 12998.5723 13967.0252 157.9347 -237325.0643 9789.1260 89.4035 0.0000 27404.5399 -170655.3597 157.4943 -198059.8996 -170458.8227 157.4943 -33.2719 -2.6896 753590.1198 -33.2719 -2.6896 PRESSURE: 60640 -17.9758 -66.175 -94.2226 -95.8082 149.436 -27.4376 -45.0402 -42.256 131.598 GPRESSURE: 60640 34.4693 -144.294 -82.4935 -130.095 153.017 -70.2681 98.268 -65.653 178.193 PRESSAVG: 60640 -54.6996 -114.933 10.5699 -112.09 57.0027 -25.5445 14.744 -57.9614 -18.6389 GPRESSAVG: 60640 -56.5548 -118.662 16.9371 -103.856 57.1187 -23.8683 9.01161 -57.0494 -16.2501 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60640 CPU: 366.304, 0.0057473/step Wall: 366.304, 0.0057473/step, 0.000894024 hours remaining, 242.773438 MB of memory in use. ENERGY: 60640 2259.4258 13005.2895 13989.7903 149.8524 -237391.4686 9907.6452 89.8183 0.0000 27393.6486 -170595.9984 157.4317 -197989.6471 -170401.2164 157.3396 87.6859 121.8930 753119.0418 -5.4453 -5.2287 PRESSURE: 60680 76.7024 -65.0235 -32.4806 -103.778 -67.8148 -54.5447 85.6063 -43.7274 195.844 GPRESSURE: 60680 68.7264 -73.5402 -35.2419 -112.135 -64.6717 -4.61031 102.376 2.64677 287.445 PRESSAVG: 60680 -10.7882 -67.9212 -80.8074 -113.615 26.9188 -22.7996 7.94363 -19.7883 7.79558 GPRESSAVG: 60680 -13.5623 -71.0402 -81.7582 -112.143 28.0193 -21.8827 13.1299 -16.3981 7.92297 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60680 CPU: 366.532, 0.00571831/step Wall: 366.532, 0.00571831/step, 0.000825978 hours remaining, 242.812500 MB of memory in use. ENERGY: 60680 2256.0026 12999.3582 14018.1807 139.8623 -237282.1410 9961.2578 95.2432 0.0000 27261.6287 -170550.6075 156.6730 -197812.2362 -170357.3684 157.2986 68.2438 97.1667 753479.8863 7.9754 7.4600 PRESSURE: 60720 -58.0344 13.4669 -86.2865 4.26812 124.567 77.6977 18.0444 99.3591 -68.5775 GPRESSURE: 60720 3.49496 -36.7242 -102.091 49.4168 134.54 64.2253 -33.0344 66.7356 -41.885 PRESSAVG: 60720 -40.9943 2.81082 -56.9273 -18.4935 -53.6674 -36.2619 57.7411 -12.4687 14.8873 GPRESSAVG: 60720 -31.6588 6.42873 -60.0266 -11.7843 -56.4636 -37.9522 58.2776 -17.1662 9.24018 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60720 CPU: 366.761, 0.00572481/step Wall: 366.761, 0.00572482/step, 0.000763309 hours remaining, 242.812500 MB of memory in use. ENERGY: 60720 2313.8200 13108.7219 13953.1272 152.3054 -237301.3297 9820.6172 87.1258 0.0000 27321.6943 -170543.9180 157.0182 -197865.6122 -170352.6915 157.1402 -0.6816 32.0501 752631.4204 -26.5915 -26.2940 PRESSURE: 60760 2.53577 62.9828 7.09077 64.5559 -256.295 61.3146 85.7757 49.7102 -66.5889 GPRESSURE: 60760 13.5662 16.6545 -29.2125 35.5338 -176.346 37.5257 102.297 9.80502 -67.0769 PRESSAVG: 60760 52.2004 9.82641 -157.888 9.10775 -17.2507 10.7879 -62.3808 20.3168 33.5308 GPRESSAVG: 60760 43.5044 -0.915027 -153.626 4.92753 -8.65566 12.4073 -65.123 22.3872 33.1134 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60760 CPU: 366.993, 0.00579418/step Wall: 366.993, 0.00579418/step, 0.000708178 hours remaining, 242.812500 MB of memory in use. ENERGY: 60760 2238.6104 13046.9372 13989.7733 145.7432 -237178.9738 9787.7424 84.6572 0.0000 27326.5435 -170558.9665 157.0460 -197885.5100 -170366.5461 157.3507 -106.7826 -76.6191 752347.2381 22.8269 22.6541 PRESSURE: 60800 -108.998 -48.4413 120.68 -28.0251 -68.0293 -108.954 117.97 -146.695 -234.474 GPRESSURE: 60800 -22.7395 -101.447 133.3 -5.67182 -79.7309 -88.4755 229.011 -128.025 -205.366 PRESSAVG: 60800 -30.7205 -47.6382 -28.7231 -34.3962 -16.3077 -43.2336 7.29016 -67.6224 -21.9228 GPRESSAVG: 60800 -24.617 -31.4946 -33.1655 -34.3044 -23.5305 -47.1078 6.64882 -63.4437 -21.6601 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60800 CPU: 367.226, 0.00581355/step Wall: 367.226, 0.00581355/step, 0.00064595 hours remaining, 242.812500 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: 60800 2280.2288 12974.2876 13970.0457 152.8486 -237335.0343 9778.9931 86.7885 0.0000 27533.7374 -170558.1046 158.2368 -198091.8421 -170358.2799 157.8253 -137.1669 -102.6122 752485.8060 -22.9837 -23.2692 PRESSURE: 60840 -191.425 -145.104 56.0636 -121.024 -424.136 77.4053 1.19984 7.18856 -162.869 GPRESSURE: 60840 -204.099 -168.173 8.7028 -161.484 -353.489 54.5835 13.1529 59.9208 -130.852 PRESSAVG: 60840 -60.1282 -79.7473 39.0826 -56.7638 8.42639 27.9672 11.389 -31.152 19.0526 GPRESSAVG: 60840 -60.856 -88.1673 41.9458 -60.5476 7.59469 26.8414 13.4826 -29.7363 20.7503 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60840 CPU: 367.456, 0.0057611/step Wall: 367.456, 0.0057611/step, 0.00057611 hours remaining, 242.812500 MB of memory in use. ENERGY: 60840 2293.7957 13024.7178 13921.3226 158.5223 -237030.4906 9592.8036 88.6463 0.0000 27401.0905 -170549.5918 157.4744 -197950.6823 -170354.9246 157.5037 -259.4765 -229.4798 752906.4922 -10.8831 -10.8370 PRESSURE: 60880 -69.2484 -88.085 35.2715 -43.1943 -109.424 196.299 -60.4638 180.139 171.988 GPRESSURE: 60880 -18.8759 -1.41855 38.9035 -54.5281 -33.3898 195.79 -45.8235 139.209 152.09 PRESSAVG: 60880 72.6651 -1.62057 42.8888 35.7685 -57.6084 110.828 -30.9472 59.4396 -42.5464 GPRESSAVG: 60880 72.4109 4.82071 42.0357 30.5744 -57.8547 115.647 -40.155 56.0626 -41.1961 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60880 CPU: 367.684, 0.00570329/step Wall: 367.684, 0.00570329/step, 0.000506959 hours remaining, 242.812500 MB of memory in use. ENERGY: 60880 2269.7997 12880.8333 13945.5816 142.6647 -237306.1439 9902.7838 84.3938 0.0000 27548.6316 -170531.4553 158.3224 -198080.0870 -170330.2191 157.0455 -2.2281 33.2747 751877.4483 -9.1632 -8.8800 PRESSURE: 60920 293.775 34.6736 79.7055 64.7522 20.8182 59.6193 -5.58894 123.995 12.18 GPRESSURE: 60920 269.951 -26.4344 52.0155 39.2503 114.329 58.8886 28.1983 93.4016 39.7995 PRESSAVG: 60920 29.3826 -55.7111 91.2533 -23.0889 54.6864 39.8006 -3.93731 72.7828 28.5201 GPRESSAVG: 60920 26.9761 -61.4517 87.9859 -15.4163 55.9506 43.4801 3.85973 70.1592 28.6676 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60920 CPU: 367.911, 0.00567601/step Wall: 367.911, 0.00567601/step, 0.000441468 hours remaining, 242.812500 MB of memory in use. ENERGY: 60920 2300.5322 12960.7851 13970.8822 159.2426 -237643.7462 10127.9713 80.8382 0.0000 27545.8695 -170497.6251 158.3065 -198043.4946 -170302.0760 157.5112 108.9243 141.3599 752258.4978 37.5297 37.1981 PRESSURE: 60960 110.752 -154.175 76.9213 -153.856 -32.7087 -86.5865 42 -65.404 -162.776 GPRESSURE: 60960 149.891 -62.2515 88.9706 -152.194 28.7346 -100.255 55.1356 -28.2233 -146.039 PRESSAVG: 60960 -0.384648 -99.624 68.1238 -83.4741 -0.673302 29.4192 -2.39773 70.2953 -13.1121 GPRESSAVG: 60960 1.5123 -101.244 68.3075 -80.4123 -0.171536 19.8495 0.747052 71.8065 -14.2984 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60960 CPU: 368.138, 0.00567324/step Wall: 368.138, 0.00567325/step, 0.000378216 hours remaining, 242.812500 MB of memory in use. ENERGY: 60960 2294.1046 13070.3157 13944.2416 149.4841 -237384.5751 9802.7562 85.0762 0.0000 27600.2450 -170438.3517 158.6190 -198038.5967 -170241.4615 157.9072 -28.2443 10.8622 752396.1211 -4.7234 -4.3192 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 61000 WRITING COORDINATES TO RESTART FILE AT STEP 61000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 61000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 61000 -189.781 -31.4394 -78.8482 -83.3843 31.8693 42.8903 -39.5433 77.2103 -336.504 GPRESSURE: 61000 -123.283 -2.176 7.80567 -154.936 5.73235 118.264 -41.7328 64.8172 -294.2 PRESSAVG: 61000 -58.116 -30.1965 -28.8153 -54.9849 57.5135 -33.2319 -13.9865 -8.26407 11.4981 GPRESSAVG: 61000 -58.7664 -23.9226 -29.0013 -59.1308 53.7104 -25.2973 -15.7378 -8.37709 14.3018 TIMING: 61000 CPU: 368.455, 0.00792659/step Wall: 368.455, 0.00792659/step, 0.000440366 hours remaining, 242.812500 MB of memory in use. ENERGY: 61000 2360.5828 13139.1472 13969.6896 148.0952 -237340.3019 9820.2749 89.4021 0.0000 27447.3244 -170365.7857 157.7402 -197813.1101 -170170.4195 157.7327 -164.8052 -137.2502 752218.6288 3.6319 3.0819 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 61000 PRESSURE: 61040 -350.734 -68.6856 106.66 -128.092 10.248 -42.2752 133.111 -20.6522 -122.697 GPRESSURE: 61040 -333.552 -121.007 83.3109 -51.1651 70.0006 -46.7112 107.937 -12.2848 -97.0616 PRESSAVG: 61040 -112.373 16.9344 -20.5627 -47.3409 67.4974 11.2935 14.9499 46.5376 -29.1637 GPRESSAVG: 61040 -113.312 14.1096 -10.7118 -48.0225 71.1524 3.99183 9.7225 46.0144 -30.812 TIMING: 61040 CPU: 368.684, 0.00572328/step Wall: 368.684, 0.00572328/step, 0.000254368 hours remaining, 242.812500 MB of memory in use. ENERGY: 61040 2326.3610 13008.1020 13933.0204 159.2017 -237084.5040 9685.9348 88.6393 0.0000 27497.8647 -170385.3801 158.0306 -197883.2448 -170185.5542 157.9015 -154.3943 -120.2043 752719.4718 -24.6798 -24.3238 PRESSURE: 61080 22.7376 -10.9322 -272.945 -12.9658 -20.3129 -149.839 -263.262 -127.645 -170.818 GPRESSURE: 61080 92.1065 -8.73151 -217.595 -63.0539 -27.4291 -112.24 -264.35 -67.394 -139.787 PRESSAVG: 61080 -47.8144 -63.3128 -31.9151 -91.0841 68.6674 -81.6164 -12.8754 -59.7857 -12.7208 GPRESSAVG: 61080 -46.0717 -60.0169 -37.8906 -92.3618 66.0523 -74.1446 -5.35692 -55.9058 -12.1805 TIMING: 61080 CPU: 368.914, 0.00573321/step Wall: 368.914, 0.00573321/step, 0.000191107 hours remaining, 242.812500 MB of memory in use. ENERGY: 61080 2321.4749 13109.5312 14006.7811 141.8704 -237328.6049 9865.3714 89.5768 0.0000 27412.3362 -170381.6630 157.5391 -197793.9991 -170192.7730 158.0836 -56.1311 -25.0367 752735.9517 2.7107 2.6000 PRESSURE: 61120 -109.037 -126.145 111.387 -128.633 -161.195 144.285 77.9203 135.44 170.996 GPRESSURE: 61120 -82.2041 -85.7731 109.442 -95.9867 -112.239 90.0453 72.9064 131.47 207.017 PRESSAVG: 61120 -23.2458 4.41903 -22.7428 9.98842 -46.5302 23.1469 -44.0359 28.2534 34.2608 GPRESSAVG: 61120 -22.9894 -0.972082 -22.0094 17.1271 -44.9714 15.1093 -42.3877 15.1827 33.4521 TIMING: 61120 CPU: 369.142, 0.00570803/step Wall: 369.142, 0.00570803/step, 0.000126845 hours remaining, 242.812500 MB of memory in use. ENERGY: 61120 2291.1710 13051.8973 13957.6596 150.0212 -237266.4229 9771.0817 91.3207 0.0000 27628.9920 -170324.2793 158.7842 -197953.2714 -170120.3593 158.2033 -33.0787 4.1912 752694.8823 -11.8384 -11.5029 PRESSURE: 61160 -217.148 68.5266 -23.4206 57.2166 155.574 -157.407 -39.4116 -138.612 -91.2721 GPRESSURE: 61160 -186.494 76.7778 20.5107 49.4292 212.752 -131.031 -67.7934 -120.041 -82.7038 PRESSAVG: 61160 -33.1157 -0.308346 61.4243 -10.8925 86.3539 51.4724 39.0241 53.8466 18.9809 GPRESSAVG: 61160 -36.84 2.44176 61.0713 -16.1686 90.6458 53.2621 28.5051 65.3728 17.8 TIMING: 61160 CPU: 369.37, 0.00569429/step Wall: 369.37, 0.00569429/step, 6.32699e-05 hours remaining, 242.812500 MB of memory in use. ENERGY: 61160 2307.3336 12995.5811 13955.1781 133.1133 -237175.1427 9887.6466 81.5970 0.0000 27498.9246 -170315.7685 158.0367 -197814.6930 -170120.1172 158.1912 -50.9486 -18.8154 752706.6754 24.0731 23.8686 PRESSURE: 61200 101.087 -179.798 93.6495 -178.353 2.98129 216.589 59.7019 252.84 -238.128 GPRESSURE: 61200 122.051 -156.596 40.4342 -207.011 67.3055 240.884 -8.95067 206.262 -226.2 PRESSAVG: 61200 -73.4709 -92.683 -13.5049 -96.2097 48.8549 39.4658 -37.175 58.9889 28.8463 GPRESSAVG: 61200 -71.3185 -88.2035 -13.2307 -98.9562 46.4503 43.5941 -35.5656 47.3635 30.0032 TIMING: 61200 CPU: 369.597, 0.00568396/step Wall: 369.597, 0.00568396/step, 0 hours remaining, 242.773438 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: 61200 2284.2583 13064.2274 13931.6237 154.1153 -237473.6521 10026.5051 79.8234 0.0000 27620.4538 -170312.6450 158.7351 -197933.0988 -170115.5353 158.1185 -44.6866 -12.2812 752061.3679 1.4101 1.7117 TCL: Setting parameter langevintemp to 161 TCL: Setting parameter langevinpistontemp to 161 TCL: Running for 600 steps PRESSURE: 61200 103.744 -177.545 93.2001 -176.099 1.50243 215.514 59.2526 251.766 -238.937 GPRESSURE: 61200 122.24 -156.852 40.116 -207.266 67.369 241.036 -9.26874 206.414 -226.187 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 61200 2284.2583 13064.2274 13931.6237 154.1153 -237473.6516 10026.5051 79.8234 0.0000 27619.7484 -170313.3499 158.7311 -197933.0983 -170118.0603 158.7311 -44.5635 -12.1927 752061.3679 -44.5635 -12.1927 PRESSURE: 61240 -84.017 -7.7013 -107.345 -7.8738 2.28177 -240.653 -156.67 -228.928 128.597 GPRESSURE: 61240 -82.7214 -82.0216 -48.8637 -111.775 49.4285 -142.688 -90.6385 -233.97 167.037 PRESSAVG: 61240 36.1024 -101.578 3.06965 -102.869 51.1587 21.1481 -32.5646 44.9927 -50.1707 GPRESSAVG: 61240 34.136 -106.381 2.31469 -98.1599 50.2578 24.5776 -25.5284 55.5215 -47.1267 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 61240 CPU: 369.838, 0.00571801/step Wall: 369.838, 0.00571801/step, 0.000889468 hours remaining, 242.730469 MB of memory in use. ENERGY: 61240 2324.4426 12937.3452 13945.9730 151.7653 -237191.8627 9894.6198 86.4886 0.0000 27624.6587 -170226.5694 158.7593 -197851.2282 -170031.8777 158.3185 15.6208 44.5814 751719.2283 12.3635 12.4224 PRESSURE: 61280 -132.654 -223.986 99.4806 -222.18 66.1307 117.9 14.536 140.294 34.8269 GPRESSURE: 61280 -40.1489 -210.077 108.751 -145.612 62.999 111.077 -78.9866 89.1808 57.8172 PRESSAVG: 61280 -60.3903 -156.901 55.8893 -158.438 -7.81744 -63.4632 -16.5096 -50.29 -6.8477 GPRESSAVG: 61280 -55.3564 -157.331 54.8384 -156.615 -11.2311 -67.0187 -18.8791 -51.9136 -8.17436 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 61280 CPU: 370.067, 0.00572902/step Wall: 370.067, 0.00572902/step, 0.000827525 hours remaining, 242.730469 MB of memory in use. ENERGY: 61280 2315.7097 13057.3821 14015.8564 155.8275 -237279.8934 9925.5004 87.6473 0.0000 27543.3369 -170178.6330 158.2919 -197721.9699 -169982.4122 158.4990 -10.5653 26.8891 751773.3692 -25.0185 -24.9206 PRESSURE: 61320 192.592 -160.274 73.3672 -148.405 194.874 -325.655 -9.93096 -307.229 308.386 GPRESSURE: 61320 146.31 -216.255 101.748 -140.743 321.243 -234.697 55.2193 -223.901 321.999 PRESSAVG: 61320 -10.3999 -131.833 115.025 -125.318 80.5517 -95.7543 24.7521 -71.6896 15.8492 GPRESSAVG: 61320 -15.922 -129.358 116.295 -128.175 86.4619 -97.0539 19.1804 -70.7014 15.3739 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 61320 CPU: 370.294, 0.00566375/step Wall: 370.294, 0.00566375/step, 0.000755167 hours remaining, 242.773438 MB of memory in use. ENERGY: 61320 2318.7508 13108.7381 13975.4470 153.0317 -237592.9876 10150.2299 89.1057 0.0000 27566.1680 -170231.5166 158.4231 -197797.6846 -170037.7826 157.9541 231.9509 263.1840 750826.9283 28.6670 28.6380 PRESSURE: 61360 -215.975 -0.808338 50.4664 -1.23564 -1.54086 75.777 -19.1368 105.427 -138.228 GPRESSURE: 61360 -131.229 -103.169 12.516 -7.21358 -47.3611 100.302 -43.1405 72.9113 -77.3142 PRESSAVG: 61360 -48.9138 5.24186 30.7932 17.1362 68.0542 -27.7412 -41.8398 -8.19491 1.66243 GPRESSAVG: 61360 -44.236 -4.24854 26.0205 19.2628 62.1969 -32.5445 -30.7838 -7.97937 3.93001 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 61360 CPU: 370.523, 0.00574/step Wall: 370.523, 0.00574/step, 0.000701556 hours remaining, 242.773438 MB of memory in use. ENERGY: 61360 2324.0082 13024.3784 13991.2083 155.9969 -237113.0264 9707.4951 87.0716 0.0000 27643.7296 -170179.1383 158.8689 -197822.8679 -169981.5467 158.4771 -118.5814 -85.3013 752067.2985 6.9343 7.2970 PRESSURE: 61400 -85.8871 -123.448 178.152 -130.447 -96.0278 -0.666677 73.5173 8.30998 71.7979 GPRESSURE: 61400 -111.673 -74.3065 184.502 -158.038 -16.5792 -69.6781 -4.68652 29.0684 115.985 PRESSAVG: 61400 -97.0918 -57.8686 71.122 -66.9891 32.878 12.1342 -16.0725 28.5796 -5.47747 GPRESSAVG: 61400 -100.108 -53.146 77.2924 -66.7744 38.3729 15.3904 -28.1164 31.8407 -7.82362 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 61400 CPU: 370.752, 0.0057271/step Wall: 370.752, 0.0057271/step, 0.000636344 hours remaining, 242.773438 MB of memory in use. ENERGY: 61400 2327.9206 13158.1421 13992.5402 157.4514 -237063.7720 9702.9099 88.4315 0.0000 27464.3103 -170172.0661 157.8378 -197636.3763 -169978.9994 158.3934 -36.7056 -4.0892 751953.2050 -23.2304 -23.1863 PRESSURE: 61440 -261.309 -123.963 15.7593 -115.705 122.613 -18.1963 -69.0337 -32.8617 -67.4977 GPRESSURE: 61440 -143.381 -134.607 -6.79756 -142.51 90.6648 41.3433 -16.2559 102.719 -38.5191 PRESSAVG: 61440 6.01947 -34.3341 100.734 -35.6213 15.7179 -4.8074 1.84504 -1.75012 9.12383 GPRESSAVG: 61440 9.30801 -33.6458 95.3301 -42.1669 13.0466 -3.59345 9.16134 -4.03544 8.99491 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 61440 CPU: 370.983, 0.00575101/step Wall: 370.983, 0.00575101/step, 0.000575101 hours remaining, 242.773438 MB of memory in use. ENERGY: 61440 2300.1771 13063.7518 14011.2234 139.3785 -237067.7337 9702.4630 87.2240 0.0000 27501.0355 -170262.4804 158.0488 -197763.5159 -170071.5247 158.3398 -68.7313 -30.4119 752098.8786 10.2871 10.4498 PRESSURE: 61480 -188.559 -21.9636 192.405 -6.5577 4.00246 186.492 154.532 143.286 -307.343 GPRESSURE: 61480 -213.593 -4.58869 160.416 78.8513 42.6781 123.011 134.102 94.2135 -252.201 PRESSAVG: 61480 -34.0613 -126.292 135.785 -109.2 66.1635 52.2952 69.8831 24.3695 -12.113 GPRESSAVG: 61480 -37.8729 -123.306 137.866 -102.913 67.0178 55.5831 67.9191 21.0054 -9.71399 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 61480 CPU: 371.214, 0.00578631/step Wall: 371.214, 0.00578632/step, 0.000514339 hours remaining, 242.773438 MB of memory in use. ENERGY: 61480 2309.1020 13053.5613 13962.9699 156.9171 -237068.7542 9653.1169 84.0185 0.0000 27588.3077 -170260.7606 158.5504 -197849.0683 -170073.2848 158.3144 -163.9666 -141.0388 752939.8218 6.6631 6.4769 PRESSURE: 61520 -386.159 119.756 17.387 125.839 -161.662 -25.4552 -14.5824 -107.906 -138.479 GPRESSURE: 61520 -316.925 31.155 -25.5999 43.2989 -149.599 18.333 22.0575 4.9779 -113.248 PRESSAVG: 61520 -89.3382 -23.9193 67.0691 -11.3155 74.5008 37.9909 35.213 -24.3613 13.331 GPRESSAVG: 61520 -87.8307 -26.7778 61.5279 -13.4889 73.7276 33.2568 35.3707 -16.343 12.6146 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 61520 CPU: 371.442, 0.00569485/step Wall: 371.442, 0.00569485/step, 0.000442933 hours remaining, 242.812500 MB of memory in use. ENERGY: 61520 2388.3981 13119.6132 13964.4526 149.8076 -237283.8427 9948.6164 94.0434 0.0000 27345.0670 -170273.8445 157.1525 -197618.9115 -170087.4382 158.1712 -228.7666 -193.2571 752713.6637 -0.5021 -0.4962 PRESSURE: 61560 -51.6414 -46.0105 89.1627 -32.2279 220.524 103.922 93.2619 45.1987 -57.654 GPRESSURE: 61560 -61.1966 68.2946 90.5006 -31.1685 274.022 83.8699 31.6111 24.4751 -23.5656 PRESSAVG: 61560 23.8229 5.15443 47.2251 10.661 -10.4895 87.3556 34.9983 14.5061 -37.5146 GPRESSAVG: 61560 25.8089 6.91758 55.8451 16.9251 -9.45942 87.7309 31.2128 2.36547 -40.6965 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 61560 CPU: 371.672, 0.00574801/step Wall: 371.672, 0.005748/step, 0.0003832 hours remaining, 242.812500 MB of memory in use. ENERGY: 61560 2318.1947 13108.1118 13975.2641 137.4135 -237553.7698 10101.4138 91.3599 0.0000 27543.6787 -170278.3333 158.2939 -197822.0120 -170082.5174 158.4345 37.0761 63.0867 752016.2222 -8.0604 -8.1157 PRESSURE: 61600 11.7248 16.9382 0.240529 17.8105 12.0423 -28.0588 3.54849 -65.9605 -16.0436 GPRESSURE: 61600 116.742 -78.3027 35.2269 -48.8904 19.3215 86.3855 -20.1535 -56.8142 -14.1316 PRESSAVG: 61600 2.01255 -29.4797 68.042 -21.3898 15.1473 1.18936 82.4173 -54.5359 26.5178 GPRESSAVG: 61600 1.7297 -26.071 61.3063 -34.3506 11.2458 6.46573 89.3966 -49.2177 32.0716 TIMING: 61600 CPU: 371.9, 0.00571623/step Wall: 371.9, 0.00571624/step, 0.000317569 hours remaining, 242.812500 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: 61600 2320.1127 13085.7953 13962.7211 152.1855 -237511.8108 10058.5891 88.9483 0.0000 27614.1431 -170229.3158 158.6989 -197843.4588 -170029.0945 158.4854 2.5745 40.6439 752045.9644 14.5592 15.0157 PRESSURE: 61640 16.8858 -27.4394 96.8091 -30.394 -34.8714 119.27 101.12 115.687 459.99 GPRESSURE: 61640 -5.64507 74.7306 100.749 7.83139 6.35938 54.4186 22.4274 30.4303 532.076 PRESSAVG: 61640 -27.5311 -80.069 43.7334 -80.409 95.4795 30.4951 40.0093 12.4963 -4.37233 GPRESSAVG: 61640 -20.3254 -84.0325 45.9522 -68.6964 96.157 25.6677 39.1597 11.392 -12.8954 TIMING: 61640 CPU: 372.129, 0.005721/step Wall: 372.129, 0.005721/step, 0.000254267 hours remaining, 242.812500 MB of memory in use. ENERGY: 61640 2306.0228 13098.4797 14011.7646 148.9844 -237416.9819 10031.7660 88.6113 0.0000 27531.5258 -170199.8272 158.2241 -197731.3530 -170007.7756 158.4715 147.3346 177.5968 752019.8118 21.1920 20.9787 PRESSURE: 61680 -7.41423 18.3181 -86.8526 -13.1525 -22.3394 56.6545 -115.127 92.7027 -198.126 GPRESSURE: 61680 31.5829 -57.9234 -148.87 -44.8294 -21.5138 85.718 -104.943 108.677 -133.476 PRESSAVG: 61680 18.9119 -11.616 -34.6711 -31.8168 -51.808 56.8921 -45.8451 71.7815 -28.9575 GPRESSAVG: 61680 12.1015 -10.7769 -31.3848 -42.7753 -49.2168 58.5217 -50.3859 68.2837 -25.0356 TIMING: 61680 CPU: 372.355, 0.00565604/step Wall: 372.355, 0.00565604/step, 0.000188535 hours remaining, 242.812500 MB of memory in use. ENERGY: 61680 2339.5158 13066.0624 14007.5609 160.5297 -237239.5332 9757.2790 89.9149 0.0000 27690.4792 -170128.1912 159.1376 -197818.6704 -169931.1284 158.5770 -75.9598 -41.1355 752304.6046 -20.6179 -20.7170 PRESSURE: 61720 47.6248 -168.694 131.657 -201.614 7.17769 109.821 98.8251 168.253 -215.903 GPRESSURE: 61720 74.7924 -160.549 162.467 -157.372 47.2104 188.384 63.154 90.5275 -178.345 PRESSAVG: 61720 -8.17108 -52.2904 60.038 -90.3806 3.80753 125.524 28.851 176.438 9.37561 GPRESSAVG: 61720 -6.16313 -49.7246 54.6062 -84.6148 0.392574 123.102 36.5489 185.607 10.5811 TIMING: 61720 CPU: 372.583, 0.00569979/step Wall: 372.583, 0.0056998/step, 0.000126662 hours remaining, 242.812500 MB of memory in use. ENERGY: 61720 2307.2433 13153.6320 13960.2514 152.0801 -237189.1120 9848.7378 84.7611 0.0000 27578.2381 -170104.1683 158.4925 -197682.4064 -169906.2487 158.7348 -53.7003 -18.7806 752296.7029 1.6707 1.6035 PRESSURE: 61760 276.684 -51.4382 -42.9239 -87.7908 193.745 22.4623 -34.4286 24.524 86.2755 GPRESSURE: 61760 335.928 10.7399 -40.1328 -138.685 190.436 35.3834 -28.5882 42.3649 129.237 PRESSAVG: 61760 0.865894 5.37421 28.506 -29.9702 9.42902 16.1722 17.4932 50.1419 -9.99181 GPRESSAVG: 61760 -4.9201 1.69135 37.4912 -31.9897 14.0998 14.6631 10.6487 45.3463 -9.82609 TIMING: 61760 CPU: 372.812, 0.00570702/step Wall: 372.812, 0.00570702/step, 6.34113e-05 hours remaining, 242.812500 MB of memory in use. ENERGY: 61760 2337.6892 13115.4707 13973.6641 161.6764 -237387.7535 10107.4631 87.7248 0.0000 27564.4454 -170039.6200 158.4132 -197604.0654 -169848.7935 158.8534 185.5683 218.5336 751529.8769 0.1010 -0.2155 PRESSURE: 61800 16.5381 -42.4299 73.9272 -35.1168 -46.0728 124.316 66.9378 63.6821 -121.424 GPRESSURE: 61800 -45.6498 -75.9514 0.0789866 -1.02694 63.4468 153.295 51.0419 -21.0586 -61.358 PRESSAVG: 61800 -62.1697 -26.9948 25.4374 -42.9133 59.6183 116.75 25.2849 77.0282 -3.22078 GPRESSAVG: 61800 -58.5069 -26.7779 12.4084 -42.7047 57.0249 119.651 25.1749 77.1437 -4.15967 TIMING: 61800 CPU: 373.037, 0.00562859/step Wall: 373.037, 0.0056286/step, 0 hours remaining, 242.812500 MB of memory in use. ENERGY: 61800 2307.9630 13091.2825 13998.4247 151.7741 -236859.6413 9542.9476 89.1820 0.0000 27654.2279 -170023.8396 158.9292 -197678.0674 -169827.5556 158.9267 -50.3196 -14.5203 752719.4916 -1.9240 -1.8805 TCL: Setting parameter langevintemp to 162 TCL: Setting parameter langevinpistontemp to 162 TCL: Running for 600 steps PRESSURE: 61800 16.7903 -45.0071 72.926 -37.694 -47.2819 124.119 65.9367 63.4849 -123.932 GPRESSURE: 61800 -45.6562 -75.8533 0.116091 -0.928851 63.5548 153.196 51.0791 -21.1574 -61.3314 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 61800 2307.9630 13091.2825 13998.4247 151.7741 -236859.6419 9542.9476 89.1820 0.0000 27653.5264 -170024.5415 158.9252 -197678.0680 -169829.6052 158.9252 -51.4745 -14.4776 752719.4916 -51.4745 -14.4776 PRESSURE: 61840 191.362 15.5347 103.903 26.5746 218.314 42.5253 104.173 -46.5397 22.7636 GPRESSURE: 61840 226.72 7.5829 166.259 52.8749 225.857 82.4834 56.3598 -69.2772 69.1095 PRESSAVG: 61840 -48.8484 -81.2138 16.9914 -70.4645 86.5492 16.6185 12.968 -58.2644 46.3052 GPRESSAVG: 61840 -50.6031 -80.7174 21.9014 -66.8835 86.9432 19.5508 25.1343 -63.0302 47.131 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 61840 CPU: 373.276, 0.00565902/step Wall: 373.276, 0.00565901/step, 0.000880291 hours remaining, 242.812500 MB of memory in use. ENERGY: 61840 2294.2643 13090.3911 13986.3837 151.7277 -236993.7763 9661.8449 91.0988 0.0000 27711.0368 -170007.0291 159.2557 -197718.0659 -169804.5981 159.0806 144.1466 173.8956 752769.7606 28.0020 27.8237 PRESSURE: 61880 165.494 -55.1167 6.1848 -32.634 70.6799 -17.3888 -14.844 -39.4719 132.835 GPRESSURE: 61880 192.086 -122.973 -9.55622 -96.7299 127.134 -64.6638 -2.65904 83.6751 167.797 PRESSAVG: 61880 31.3544 2.81895 52.4527 20.9013 1.00872 16.3477 41.6435 -51.8228 -13.2382 GPRESSAVG: 61880 33.781 1.87063 53.549 13.0658 0.621777 17.9391 35.1432 -44.6279 -13.713 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 61880 CPU: 373.502, 0.00566617/step Wall: 373.502, 0.00566617/step, 0.000818446 hours remaining, 242.812500 MB of memory in use. ENERGY: 61880 2324.5218 13008.8579 13997.7070 144.7986 -237019.1360 9813.8061 90.0474 0.0000 27619.6898 -170019.7073 158.7307 -197639.3972 -169819.2053 158.7934 123.0029 162.3387 752135.4739 6.3750 6.8966 PRESSURE: 61920 -152.917 -50.2952 -114.612 -45.1674 220.991 122.949 -73.3646 104.028 -79.9894 GPRESSURE: 61920 -110.44 -59.9184 -126.09 -51.9322 226.193 73.5999 -87.2832 75.5616 -45.182 PRESSAVG: 61920 -58.2425 -79.8601 23.5904 -60.9268 86.822 -22.642 34.9478 -34.7466 -5.34759 GPRESSAVG: 61920 -56.7343 -85.512 32.2648 -50.7299 87.4687 -25.9925 27.5454 -36.0181 -8.78771 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 61920 CPU: 373.727, 0.00561614/step Wall: 373.727, 0.00561615/step, 0.000748819 hours remaining, 242.812500 MB of memory in use. ENERGY: 61920 2323.8962 13169.3898 13977.4398 149.8043 -236842.1702 9610.5676 92.2444 0.0000 27579.6554 -169939.1727 158.5007 -197518.8281 -169748.8452 158.8478 -3.9718 23.5237 752760.9330 7.7439 7.3156 PRESSURE: 61960 88.0391 26.8842 -108.189 14.184 62.2432 88.1465 -33.5038 57.9952 63.4391 GPRESSURE: 61960 124.988 -6.3353 -109.127 54.4175 101.032 125.919 -6.92759 41.2397 87.2271 PRESSAVG: 61960 -50.5289 -29.6395 -30.8686 -35.0529 41.4809 154.36 26.3679 130.35 -29.991 GPRESSAVG: 61960 -49.9225 -22.7293 -41.8435 -44.2981 37.8046 151.461 25.2513 127.174 -26.3055 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 61960 CPU: 373.955, 0.00568771/step Wall: 373.955, 0.0056877/step, 0.000695164 hours remaining, 242.812500 MB of memory in use. ENERGY: 61960 2312.4369 13069.4521 13941.2115 143.3744 -237039.4230 9710.8437 84.3408 0.0000 27810.2743 -169967.4893 159.8260 -197777.7636 -169766.4230 158.9823 71.2405 104.4155 751940.6650 -13.0130 -12.8078 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 62000 WRITING COORDINATES TO RESTART FILE AT STEP 62000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 62000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 62000 167.457 85.674 -43.2639 76.4143 -30.8641 158.163 8.79328 112.688 -91.5302 GPRESSURE: 62000 223.25 43.2909 -9.55217 70.1897 17.8328 208.996 99.6969 7.20097 -97.0389 PRESSAVG: 62000 43.5352 28.6846 -54.2315 17.2896 0.857558 147.631 14.5866 107.624 15.2889 GPRESSAVG: 62000 38.7089 25.8915 -48.2007 22.5824 1.579 148.256 27.3282 111.367 18.5032 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 62000 CPU: 374.233, 0.00697212/step Wall: 374.233, 0.00697212/step, 0.00077468 hours remaining, 242.812500 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: 62000 2345.2111 13048.0308 13996.1116 151.9022 -237118.6378 9900.1977 78.5836 0.0000 27676.5895 -169922.0112 159.0577 -197598.6007 -169724.5646 159.4799 15.0210 48.0147 751689.8441 19.8939 19.5970 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62000 PRESSURE: 62040 223.906 8.50466 23.6792 -22.2909 24.2704 -29.2888 33.8478 -19.1898 -163.016 GPRESSURE: 62040 160.734 73.1652 16.826 -11.5016 94.8891 54.8627 12.4214 -30.7007 -69.3837 PRESSAVG: 62040 17.1232 37.2898 -9.60774 20.0328 -38.3955 77.7009 21.2599 59.0757 -6.61597 GPRESSAVG: 62040 17.4251 36.0233 -9.98834 24.3468 -39.3274 86.1781 8.02112 59.7363 -7.32724 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 62040 CPU: 374.462, 0.00572102/step Wall: 374.462, 0.00572102/step, 0.000572102 hours remaining, 242.816406 MB of memory in use. ENERGY: 62040 2291.3025 13120.9857 13958.2733 163.0233 -237295.1459 9953.8148 89.9974 0.0000 27831.1374 -169886.6116 159.9459 -197717.7490 -169696.7920 159.3992 28.3866 62.0800 752524.6708 -9.2961 -9.7432 PRESSURE: 62080 82.3605 50.6842 -53.9643 29.1563 33.8209 -149.165 -74.4282 -80.0329 148.739 GPRESSURE: 62080 124.937 77.4951 6.12133 -31.7634 36.1585 -205.904 -71.9705 -123.964 196.336 PRESSAVG: 62080 -10.2344 -31.4078 -63.1304 -60.1103 -17.4615 3.06032 -61.5904 45.2386 -9.55812 GPRESSAVG: 62080 -9.40406 -26.7558 -63.2402 -65.049 -12.88 -2.66795 -55.9997 42.7625 -13.9908 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 62080 CPU: 374.691, 0.00571568/step Wall: 374.691, 0.00571568/step, 0.00050806 hours remaining, 242.820312 MB of memory in use. ENERGY: 62080 2315.5449 13037.2061 14002.9275 150.0619 -237344.5766 10039.3063 93.3113 0.0000 27805.6014 -169900.6172 159.7992 -197706.2186 -169707.0521 159.4674 88.3068 119.1438 751504.7051 -12.4180 -12.0916 PRESSURE: 62120 156.681 15.7792 35.6579 25.4503 -13.5059 14.4161 -47.8885 83.5628 -0.714682 GPRESSURE: 62120 166.568 -23.8937 32.7991 -31.3204 70.1116 2.278 20.4938 21.3335 3.08994 PRESSAVG: 62120 62.1976 25.2186 29.1488 16.2195 12.2792 -17.3547 -19.5029 47.8786 7.08105 GPRESSAVG: 62120 63.851 17.9925 25.0732 19.095 7.67127 -17.9824 -20.0088 43.7577 10.5763 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 62120 CPU: 374.917, 0.00566124/step Wall: 374.917, 0.00566124/step, 0.000440319 hours remaining, 242.777344 MB of memory in use. ENERGY: 62120 2345.2722 13063.7625 13981.6213 156.2687 -237208.5971 9971.9404 90.0128 0.0000 27707.5586 -169892.1606 159.2357 -197599.7192 -169698.4286 159.4997 47.4867 79.9232 751527.8838 27.1860 27.3662 PRESSURE: 62160 100.308 -195.7 -91.9506 -171.823 -49.806 -140.758 -158.021 -87.2999 251.302 GPRESSURE: 62160 111.961 -117.05 -73.0112 -144.075 3.97307 -126.069 -146.108 -75.7881 289.001 PRESSAVG: 62160 1.19148 -55.8132 44.0891 -33.5976 37.7033 -10.3572 -42.8931 58.1914 -20.1149 GPRESSAVG: 62160 -1.77486 -47.8281 45.7355 -35.2499 43.0463 -10.5669 -44.2767 73.9888 -22.2984 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 62160 CPU: 375.146, 0.00571271/step Wall: 375.146, 0.00571271/step, 0.000380847 hours remaining, 242.777344 MB of memory in use. ENERGY: 62160 2320.9586 13065.5586 13961.2282 159.8534 -237102.4175 9782.3238 91.7702 0.0000 27849.3777 -169871.3471 160.0508 -197720.7248 -169669.3445 159.5000 100.6014 134.9785 752565.1810 6.2600 6.3243 PRESSURE: 62200 -59.7811 -65.9153 64.638 -64.9918 -15.6997 65.7232 40.8227 117.058 -234.124 GPRESSURE: 62200 -53.4538 -144.784 72.9891 -22.5825 20.9366 33.8511 -65.5541 110.269 -175.634 PRESSAVG: 62200 -87.2896 -108.273 10.2623 -95.9453 54.56 -9.53514 -32.279 43.001 14.1501 GPRESSAVG: 62200 -81.094 -118.2 6.76837 -92.7777 49.156 -10.5577 -24.672 34.1132 13.0179 TIMING: 62200 CPU: 375.375, 0.00572484/step Wall: 375.375, 0.00572484/step, 0.000318047 hours remaining, 242.777344 MB of memory in use. ENERGY: 62200 2281.2457 13165.2172 13965.9316 146.4294 -236847.1996 9685.6722 89.0657 0.0000 27687.9918 -169825.6461 159.1233 -197513.6378 -169629.5120 159.7134 -103.2016 -69.3838 753522.8014 -6.1932 -6.3067 PRESSURE: 62240 -38.3159 -36.4126 -3.58505 -68.4824 159.633 83.0411 28.0438 107.757 -112.82 GPRESSURE: 62240 -13.7701 -15.2508 14.3293 20.4417 193.79 72.7418 67.377 98.9112 -72.3979 PRESSAVG: 62240 3.15175 -46.4105 -30.6183 -65.7753 4.58309 10.0876 -18.1005 49.8319 5.18363 GPRESSAVG: 62240 1.71092 -34.2343 -26.5185 -66.5461 9.64889 8.98102 -21.6903 48.3908 1.04262 TIMING: 62240 CPU: 375.601, 0.00566362/step Wall: 375.601, 0.00566362/step, 0.000251716 hours remaining, 242.816406 MB of memory in use. ENERGY: 62240 2262.9774 13213.3391 14023.7441 150.0888 -237087.3402 9835.0827 86.7955 0.0000 27747.7163 -169767.5963 159.4665 -197515.3126 -169577.6010 159.6491 2.8324 35.8739 752850.3540 4.3062 4.1341 PRESSURE: 62280 41.5208 8.20637 28.1249 4.14967 4.06612 112.738 65.4151 58.3596 143.774 GPRESSURE: 62280 116.389 -59.4643 16.689 18.3033 2.25751 141.257 17.7888 34.0466 161.375 PRESSAVG: 62280 -36.6684 58.9104 3.05427 39.9492 41.7851 58.1789 34.6049 37.7472 -2.95872 GPRESSAVG: 62280 -35.3462 56.6283 7.15158 32.9023 35.2054 63.3933 24.4729 31.7258 3.46088 TIMING: 62280 CPU: 375.831, 0.00572892/step Wall: 375.831, 0.00572892/step, 0.000190964 hours remaining, 242.820312 MB of memory in use. ENERGY: 62280 2305.7404 13199.5868 13985.1832 150.9254 -237100.4089 9777.3521 84.7219 0.0000 27874.6388 -169722.2603 160.1959 -197596.8992 -169529.7286 159.9776 63.1202 93.3407 752455.4168 0.7193 1.1067 PRESSURE: 62320 -214.735 8.64046 -61.6357 8.47584 -157.577 8.63198 -43.4424 -34.8972 21.9103 GPRESSURE: 62320 -178.475 29.5551 -71.7776 125.518 -92.2262 8.05808 -99.4442 73.7229 31.373 PRESSAVG: 62320 52.0239 -10.9118 -26.3027 -14.5951 -47.9224 -0.788202 7.57315 -54.1288 -14.4808 GPRESSAVG: 62320 49.0435 -15.254 -28.16 -3.19246 -41.2741 -9.82872 18.5857 -43.3752 -17.0239 TIMING: 62320 CPU: 376.056, 0.00564657/step Wall: 376.056, 0.00564657/step, 0.000125479 hours remaining, 242.820312 MB of memory in use. ENERGY: 62320 2338.2106 13126.6831 14018.4561 142.0501 -236832.5497 9698.4198 85.1133 0.0000 27707.8151 -169715.8017 159.2372 -197423.6168 -169518.8420 159.6728 -116.8005 -79.7760 752692.3233 -3.4598 -3.0849 PRESSURE: 62360 75.3824 19.8307 -178.378 18.6646 -343.85 211.927 -159.308 184.36 -157.336 GPRESSURE: 62360 73.5786 23.311 -89.5098 -17.2944 -283.416 155.635 -72.5622 39.7989 -117.585 PRESSAVG: 62360 26.6682 15.9711 -34.1469 16.558 -36.5515 36.8891 -18.8781 2.49125 -6.39732 GPRESSAVG: 62360 27.5496 19.2684 -36.5644 8.20158 -36.941 39.5994 -22.7195 -0.678867 -7.4466 TIMING: 62360 CPU: 376.281, 0.00562572/step Wall: 376.281, 0.00562572/step, 6.2508e-05 hours remaining, 242.820312 MB of memory in use. ENERGY: 62360 2330.0950 13181.5097 14018.6657 143.9016 -236860.4585 9712.1514 81.6099 0.0000 27729.7796 -169662.7456 159.3634 -197392.5252 -169464.7219 159.7053 -141.9346 -109.1410 752471.7818 -5.4269 -5.6126 PRESSURE: 62400 -392.433 10.0795 -56.2494 -2.56147 -212.088 76.4621 -7.66828 55.9383 -246.154 GPRESSURE: 62400 -396.272 11.6722 -120.326 27.2821 -184.612 111.662 -46.9077 107.624 -170.298 PRESSAVG: 62400 30.471 47.3477 3.51602 42.4178 23.1214 41.704 39.9288 15.7614 26.79 GPRESSAVG: 62400 31.5794 45.1031 8.01982 48.2168 17.9697 41.5496 35.5067 21.0092 30.1952 TIMING: 62400 CPU: 376.507, 0.00565013/step Wall: 376.507, 0.00565013/step, 0 hours remaining, 242.820312 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: 62400 2309.8881 13067.1932 14020.4316 147.6975 -237002.8136 9704.8770 82.5211 0.0000 27977.9858 -169692.2194 160.7899 -197670.2051 -169487.9342 159.8735 -283.5582 -250.3939 752898.4405 26.7941 26.5814 TCL: Setting parameter langevintemp to 163 TCL: Setting parameter langevinpistontemp to 163 TCL: Running for 600 steps PRESSURE: 62400 -391.817 10.8978 -55.4456 -1.74353 -213.136 77.2787 -6.86459 56.7551 -244.664 GPRESSURE: 62400 -395.976 11.6554 -120.123 27.265 -184.801 112.221 -46.7051 108.182 -169.976 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 62400 2309.8881 13067.1932 14020.4316 147.6975 -237002.8143 9704.8770 82.5211 0.0000 27977.2800 -169692.9258 160.7858 -197670.2058 -169491.1631 160.7858 -283.2057 -250.2510 752898.4405 -283.2057 -250.2510 PRESSURE: 62440 -320.9 -36.9802 128.261 -74.9138 -191.3 208.795 163.99 243.806 -128.072 GPRESSURE: 62440 -265.912 -52.9618 109.97 -111.466 -154.786 206.985 182.856 116.879 -122.272 PRESSAVG: 62440 -91.9042 -54.1179 -36.1906 -75.2876 15.6104 35.2324 7.98353 43.5433 -22.5107 GPRESSAVG: 62440 -95.6867 -59.5228 -42.9464 -73.4031 19.536 38.8038 14.0129 31.7414 -21.7925 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 62440 CPU: 376.746, 0.00564446/step Wall: 376.746, 0.00564445/step, 0.000878026 hours remaining, 242.820312 MB of memory in use. ENERGY: 62440 2341.5564 13118.4123 13975.7683 152.1234 -236708.1629 9527.3833 83.5907 0.0000 27847.1987 -169662.1299 160.0382 -197509.3285 -169465.6848 160.0541 -213.4241 -180.9898 753188.3186 -32.9348 -32.6477 PRESSURE: 62480 -57.54 95.1017 -34.7502 78.444 97.0918 69.5295 -9.29217 116.87 -158.106 GPRESSURE: 62480 12.3123 126.978 -106.74 113.316 96.9936 99.3647 62.8233 141.794 -130.833 PRESSAVG: 62480 -80.4344 -0.819118 -37.6605 -34.8189 80.5287 53.4673 -5.96968 99.2991 -12.6816 GPRESSAVG: 62480 -78.5506 4.43435 -37.8869 -33.8979 77.7998 56.3511 -0.861772 107.839 -12.1918 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 62480 CPU: 376.973, 0.0056914/step Wall: 376.973, 0.0056914/step, 0.000822091 hours remaining, 242.820312 MB of memory in use. ENERGY: 62480 2339.9298 13217.3953 13944.9309 147.5734 -236761.4078 9551.3850 85.9936 0.0000 27851.3942 -169622.8054 160.0623 -197474.1997 -169420.0823 159.9050 -39.5181 -7.1759 753388.9253 -4.1958 -4.3142 PRESSURE: 62520 -46.7685 168.891 -33.7535 169.141 230.054 130.565 -55.8712 112.436 323.575 GPRESSURE: 62520 -22.8194 175.662 -10.63 139.056 268.965 81.2532 -53.2228 185.344 378.287 PRESSAVG: 62520 -52.6023 -25.7411 59.8694 -34.0993 65.9796 14.8767 58.8091 25.446 -6.64052 GPRESSAVG: 62520 -55.9285 -25.6017 62.5441 -40.8737 75.8314 8.97228 52.4067 22.5118 -11.6908 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 62520 CPU: 377.201, 0.00570188/step Wall: 377.201, 0.00570188/step, 0.00076025 hours remaining, 242.820312 MB of memory in use. ENERGY: 62520 2304.1318 13132.9198 13940.1105 160.8382 -237188.4409 10050.1372 80.2259 0.0000 27901.6883 -169618.3892 160.3514 -197520.0775 -169420.0456 160.3484 168.9536 208.1441 752379.7599 2.2456 2.7374 PRESSURE: 62560 1.1549 -90.5194 168.148 -69.6103 18.3606 116.56 164.739 71.3737 57.0501 GPRESSURE: 62560 15.8709 -211.226 93.4799 30.4075 48.6615 60.9769 125.755 34.3152 110.381 PRESSAVG: 62560 -54.9968 -5.66162 5.58961 5.58256 98.9427 65.5978 -6.64564 36.8229 -5.88454 GPRESSAVG: 62560 -52.7283 -1.77665 0.658178 8.78007 87.3982 64.8996 -6.37289 34.1844 1.92808 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 62560 CPU: 377.429, 0.00569158/step Wall: 377.429, 0.00569158/step, 0.000695637 hours remaining, 242.820312 MB of memory in use. ENERGY: 62560 2320.1585 13287.1753 13996.0834 146.9896 -236766.6434 9676.0137 79.3144 0.0000 27692.9167 -169567.9918 159.1516 -197260.9086 -169378.0916 160.0072 25.5219 58.3044 752738.7875 12.6871 12.1993 PRESSURE: 62600 -144.613 78.5547 127.381 117.422 -124.221 228.942 80.7177 187.242 140.002 GPRESSURE: 62600 -101.488 78.3839 138.403 82.2144 -82.7211 300.359 93.879 180.435 153.781 PRESSAVG: 62600 -18.0469 3.66306 43.8645 38.9232 -54.7933 188.711 10.5023 145.185 25.612 GPRESSAVG: 62600 -20.3462 -5.43377 47.5132 40.6766 -45.5021 195.99 11.814 145.971 20.5366 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 62600 CPU: 377.656, 0.00568164/step Wall: 377.656, 0.00568164/step, 0.000631293 hours remaining, 242.820312 MB of memory in use. ENERGY: 62600 2353.5087 13214.0266 13968.6581 152.1483 -237018.2179 9857.3607 89.6454 0.0000 27871.9894 -169510.8807 160.1807 -197382.8700 -169313.8845 160.3356 -42.9439 -10.1427 752692.1061 -15.7427 -15.1039 PRESSURE: 62640 31.0163 -66.369 174.396 -28.534 96.5024 62.5212 120.283 13.4716 243.448 GPRESSURE: 62640 66.0976 -50.1673 193.851 -58.1034 139.58 90.1962 45.3348 60.1914 251.914 PRESSAVG: 62640 -43.8165 -76.4849 43.4368 -42.8566 52.5999 -14.7666 -3.26937 -60.1825 8.03247 GPRESSAVG: 62640 -38.8748 -78.5187 46.6857 -44.0153 44.6524 -22.6393 -4.83916 -47.9865 11.1419 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 62640 CPU: 377.882, 0.00563142/step Wall: 377.882, 0.00563142/step, 0.000563142 hours remaining, 242.816406 MB of memory in use. ENERGY: 62640 2344.7561 13221.9504 14020.7240 154.6759 -236824.8727 9701.3959 90.1482 0.0000 27773.3085 -169517.9137 159.6136 -197291.2222 -169316.8617 160.4620 123.6556 152.5303 751992.5737 5.6053 5.6398 PRESSURE: 62680 162.269 -185.743 146.103 -136.829 -155.125 191.659 104.406 160.719 5.29099 GPRESSURE: 62680 168.754 -157.285 139.415 -141.673 -71.3242 244.621 -18.1974 178.999 21.4026 PRESSAVG: 62680 65.1493 -51.6035 20.7018 -6.45233 -28.3948 120.838 -32.2688 82.4521 -13.3657 GPRESSAVG: 62680 66.1367 -45.5436 19.5809 -8.71646 -24.051 126.713 -31.3683 70.3822 -17.5397 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 62680 CPU: 378.109, 0.00568702/step Wall: 378.109, 0.00568702/step, 0.000505513 hours remaining, 242.816406 MB of memory in use. ENERGY: 62680 2330.7590 13155.9940 13990.2782 157.9952 -237028.6466 9891.0899 85.8007 0.0000 27927.3258 -169489.4038 160.4987 -197416.7296 -169290.2907 160.2977 4.1452 39.6108 751761.5253 7.7963 8.1820 PRESSURE: 62720 166.187 43.5538 -5.61408 65.6973 -68.4054 22.3955 -74.1056 -14.0194 -157.512 GPRESSURE: 62720 198.182 -19.2317 3.60529 106.982 -82.315 -29.9173 -29.1619 -17.6346 -71.7228 PRESSAVG: 62720 96.5568 -53.5335 72.6075 -20.5036 -76.4152 3.94336 10.4243 -28.3693 -32.4767 GPRESSAVG: 62720 95.5608 -55.7499 73.9312 -24.0086 -78.2535 -1.40972 8.36641 -28.2018 -30.2261 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 62720 CPU: 378.337, 0.00568737/step Wall: 378.337, 0.00568737/step, 0.000442351 hours remaining, 242.824219 MB of memory in use. ENERGY: 62720 2324.8950 13166.8691 13977.2200 167.3810 -236758.3505 9747.2913 82.9806 0.0000 27869.2805 -169422.4331 160.1651 -197291.7136 -169230.4515 160.6529 -19.9102 14.7148 752175.6886 -4.1117 -4.3063 PRESSURE: 62760 66.6141 -17.8565 111.239 0.144403 27.3089 205.41 52.9527 159.341 114.007 GPRESSURE: 62760 104.87 65.4348 46.9311 72.8734 71.2987 217.309 57.5842 182.717 125.739 PRESSAVG: 62760 9.39554 -29.4542 56.4587 -7.93236 -9.1648 104.65 -1.606 68.5495 -19.8227 GPRESSAVG: 62760 9.99192 -25.9534 46.6186 -1.13757 -8.57276 109.241 0.746836 71.9243 -19.643 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 62760 CPU: 378.562, 0.00562741/step Wall: 378.562, 0.00562741/step, 0.000375161 hours remaining, 242.824219 MB of memory in use. ENERGY: 62760 2356.3784 13165.9968 14001.7267 164.6351 -237162.5340 10030.9420 84.4112 0.0000 27983.6889 -169374.7548 160.8226 -197358.4437 -169174.3600 160.7164 69.3099 100.6358 751714.9069 -6.5307 -6.0746 PRESSURE: 62800 -310.951 -77.9851 -76.4488 -75.7786 80.396 63.2476 -101.701 49.1191 -187.547 GPRESSURE: 62800 -239.121 -134.573 -16.8269 -90.3755 84.9351 12.482 21.4448 115.59 -182.392 PRESSAVG: 62800 -43.6886 -51.2117 53.1157 -39.9882 -2.63644 98.5963 9.48058 59.0804 11.6124 GPRESSAVG: 62800 -39.1773 -50.0838 61.1356 -42.3883 -5.99731 94.9093 13.5939 57.0864 9.16646 TIMING: 62800 CPU: 378.787, 0.00562691/step Wall: 378.787, 0.00562692/step, 0.000312607 hours remaining, 242.824219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 62800 2356.6432 13160.9740 13994.5729 157.2772 -236562.2832 9486.4220 84.5269 0.0000 27952.8071 -169369.0599 160.6452 -197321.8669 -169165.9954 160.7329 -139.3672 -112.1928 753041.3447 -11.5709 -12.0027 PRESSURE: 62840 -182.243 -64.7368 -107.632 -63.2389 -242.674 -22.0324 -109.766 47.2126 -368.114 GPRESSURE: 62840 -212.732 -102.175 -163.656 -11.4418 -106.331 -25.6606 -12.6674 121.179 -369.024 PRESSAVG: 62840 27.9966 31.324 60.3768 33.07 -41.991 -6.21261 49.5471 32.1836 4.58383 GPRESSAVG: 62840 24.4747 32.4799 59.1588 25.5618 -40.4287 -2.53078 42.5421 30.5925 8.67058 TIMING: 62840 CPU: 379.013, 0.00564752/step Wall: 379.013, 0.00564752/step, 0.000251001 hours remaining, 242.824219 MB of memory in use. ENERGY: 62840 2350.5463 13252.6461 13987.3921 158.5554 -236726.2235 9690.0275 87.1543 0.0000 27829.8044 -169370.0974 159.9383 -197199.9018 -169172.3578 160.6710 -264.3440 -229.3625 752623.6604 -3.1369 -2.4278 PRESSURE: 62880 1.42885 76.183 22.495 91.1085 208.11 133.574 58.078 159.87 219.564 GPRESSURE: 62880 101.139 61.1049 68.6579 74.997 124.403 98.96 5.57106 67.8955 294.057 PRESSAVG: 62880 -91.2411 -34.3327 -20.9383 -22.2137 89.4148 62.8957 -3.28059 111.633 -2.11696 GPRESSAVG: 62880 -90.8569 -44.2274 -17.716 -14.7507 94.0319 63.5947 -11.2974 112.351 -9.06331 TIMING: 62880 CPU: 379.238, 0.00564293/step Wall: 379.238, 0.00564293/step, 0.000188098 hours remaining, 242.824219 MB of memory in use. ENERGY: 62880 2320.8994 13203.6388 13989.8731 144.3768 -236924.3443 9810.5146 81.3267 0.0000 28005.2404 -169368.4743 160.9465 -197373.7148 -169169.3697 160.5429 143.0344 173.1997 752318.0452 -1.3144 -1.9628 PRESSURE: 62920 -16.8422 117.018 177.316 131.637 -95.8462 18.1762 183.024 58.2142 177.726 GPRESSURE: 62920 -36.9969 168.743 122.653 113.647 -18.0905 49.9791 162.598 97.513 233.271 PRESSAVG: 62920 -27.2066 7.39747 102.816 20.3136 12.96 -0.300959 122.104 38.5011 12.9285 GPRESSAVG: 62920 -28.8343 19.9375 105.785 12.1037 10.4008 -0.795758 132.866 43.9743 18.5836 TIMING: 62920 CPU: 379.468, 0.00573152/step Wall: 379.468, 0.00573152/step, 0.000127367 hours remaining, 242.824219 MB of memory in use. ENERGY: 62920 2332.1310 13342.7162 14017.2470 154.5410 -236779.7218 9701.4155 87.4397 0.0000 27814.2365 -169329.9949 159.8488 -197144.2315 -169131.9576 160.4945 21.6791 59.3946 752237.8113 -0.4394 0.0500 PRESSURE: 62960 -371.328 -44.216 149.097 -17.8896 -356.84 101.816 168.672 94.2138 -366.443 GPRESSURE: 62960 -336.044 -63.6472 154.189 -41.6446 -290.795 94.9575 254.649 100.849 -391.79 PRESSAVG: 62960 -75.7178 5.74362 19.3254 24.2466 59.6251 32.6603 29.3288 57.6722 20.9068 GPRESSAVG: 62960 -71.8612 2.69362 15.73 33.5723 55.4927 33.4245 28.3451 51.8026 20.021 TIMING: 62960 CPU: 379.698, 0.00575127/step Wall: 379.698, 0.00575127/step, 6.3903e-05 hours remaining, 242.824219 MB of memory in use. ENERGY: 62960 2332.0317 13251.6456 13967.3609 152.7192 -236417.4204 9294.8926 91.3031 0.0000 27955.2040 -169372.2633 160.6589 -197327.4673 -169175.2844 160.5575 -364.8704 -339.5428 752897.6478 1.6047 1.2175 PRESSURE: 63000 -135.789 -21.2367 64.5746 40.6134 -27.978 96.3103 71.6619 40.0302 -183.202 GPRESSURE: 63000 -94.5229 -33.8386 108.289 52.4724 46.4434 85.9999 67.5053 42.9019 -207.652 PRESSAVG: 63000 -50.6028 -57.3805 150.022 -12.0102 34.931 74.5652 171.842 39.895 -36.2534 GPRESSAVG: 63000 -54.4329 -58.1957 153.553 -13.3756 37.3963 67.971 171.508 54.6118 -34.4984 TIMING: 63000 CPU: 379.93, 0.005795/step Wall: 379.93, 0.00579499/step, 0 hours remaining, 242.824219 MB of memory in use. ENERGY: 63000 2352.1820 13174.8876 13985.4659 145.9094 -236956.8371 9922.0079 89.6030 0.0000 27922.2202 -169364.5612 160.4694 -197286.7813 -169166.6764 160.7186 -115.6563 -85.2439 752328.8990 -17.3084 -17.1784 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 63000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 63000 WRITING COORDINATES TO RESTART FILE AT STEP 63000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 63000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 164 TCL: Setting parameter langevinpistontemp to 164 TCL: Running for 600 steps PRESSURE: 63000 -134.172 -22.4054 63.8818 39.445 -27.578 97.135 70.9692 40.8548 -183.792 GPRESSURE: 63000 -94.1238 -33.6438 108.369 52.6676 46.4581 86.1731 67.585 43.075 -207.94 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 63000 2352.1820 13174.8876 13985.4659 145.9094 -236956.8376 9922.0079 89.6030 0.0000 27921.5089 -169365.2729 160.4653 -197286.7818 -169168.0393 160.4653 -115.1808 -85.2019 752328.8990 -115.1808 -85.2019 PRESSURE: 63040 255.1 -35.0019 75.3469 36.4334 -19.2679 122.968 22.6387 30.422 75.1501 GPRESSURE: 63040 277.182 -63.3247 69.5854 32.1334 3.54247 153.35 24.0389 72.7232 128.959 PRESSAVG: 63040 54.2751 -53.3342 60.1297 18.7947 16.9677 61.9248 30.3276 -19.2301 -2.40192 GPRESSAVG: 63040 53.8836 -49.872 59.6404 16.883 17.6718 64.4024 29.6408 -26.9401 -3.26276 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63040 CPU: 380.233, 0.00569881/step Wall: 380.233, 0.00569881/step, 0.000886482 hours remaining, 242.824219 MB of memory in use. ENERGY: 63040 2326.8969 13252.5003 13972.6125 160.3810 -237128.5097 10007.7774 87.0439 0.0000 27983.0857 -169338.2119 160.8192 -197321.2977 -169144.9594 161.0470 103.6608 136.5612 751424.5862 22.9469 22.7642 PRESSURE: 63080 266.369 36.5559 138.714 66.3031 249.454 141.88 73.2521 82.585 205.933 GPRESSURE: 63080 361.153 -13.8617 131.475 177.247 243.965 102.983 154.075 85.1712 227.617 PRESSAVG: 63080 -29.8429 12.6471 81.8751 65.2906 17.4118 104.535 24.6752 11.9217 57.702 GPRESSAVG: 63080 -28.4998 8.05412 81.2873 67.0131 19.2177 110.755 22.3663 7.94517 53.8915 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63080 CPU: 380.462, 0.00570989/step Wall: 380.462, 0.00570989/step, 0.000824762 hours remaining, 242.824219 MB of memory in use. ENERGY: 63080 2328.3783 13138.9539 13957.7578 145.3352 -236976.9084 9940.2714 81.0969 0.0000 28101.5019 -169283.6131 161.4997 -197385.1150 -169084.2778 161.2545 240.5854 277.5784 751509.8831 15.0903 14.8698 PRESSURE: 63120 -3.64751 53.5171 85.7952 43.7898 19.5548 42.2663 35.9688 -3.51641 212.754 GPRESSURE: 63120 34.0301 36.3018 121.137 29.3319 79.3679 89.811 65.9239 6.30258 207.119 PRESSAVG: 63120 22.2617 -1.82845 63.2256 9.65407 -15.8241 55.7883 -1.11873 0.885844 48.4514 GPRESSAVG: 63120 22.9097 -4.47009 55.4879 18.2466 -18.6111 49.2011 3.77459 3.02943 49.7874 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63120 CPU: 380.688, 0.00565954/step Wall: 380.688, 0.00565955/step, 0.000754606 hours remaining, 242.824219 MB of memory in use. ENERGY: 63120 2350.8621 13253.9043 13984.7234 156.3570 -236782.3191 9797.5615 84.2578 0.0000 27924.3015 -169230.3515 160.4813 -197154.6530 -169034.3446 161.0009 76.2205 106.8389 751912.7390 18.2963 18.0287 PRESSURE: 63160 -29.422 -129.543 137.838 -178.384 186.013 -37.3398 139.793 -40.7284 -135.535 GPRESSURE: 63160 -14.8782 -79.1654 89.7972 -231.346 228.066 -80.4109 154.061 -9.43375 -84.7396 PRESSAVG: 63160 -45.4183 -36.3 88.5205 -63.9144 71.2489 53.4259 63.9337 25.5272 -28.7991 GPRESSAVG: 63160 -50.1375 -36.8675 95.8595 -74.3194 72.5204 47.6734 63.0113 20.4066 -25.4508 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63160 CPU: 380.915, 0.00568161/step Wall: 380.915, 0.00568161/step, 0.000694419 hours remaining, 242.824219 MB of memory in use. ENERGY: 63160 2317.8275 13174.2049 13989.6011 163.6698 -236833.6279 9780.4858 82.2908 0.0000 28117.5590 -169207.9890 161.5920 -197325.5480 -169002.2994 161.2448 7.0187 42.8160 751636.7379 -0.9895 -1.0226 PRESSURE: 63200 -267.858 89.5845 -106.049 25.8054 5.82216 -49.8155 -74.7694 -2.5664 -221.458 GPRESSURE: 63200 -241.681 -32.7893 -151.264 -5.82027 53.8255 2.66346 -30.1401 -27.5402 -217 PRESSAVG: 63200 -32.7823 34.2234 -26.4222 -26.3065 69.1847 0.863906 -10.4605 30.5658 1.96309 GPRESSAVG: 63200 -26.3338 44.7284 -31.1096 -30.5008 68.6239 11.6013 -7.86724 30.9511 -4.04467 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63200 CPU: 381.141, 0.00564378/step Wall: 381.141, 0.00564379/step, 0.000627087 hours remaining, 242.824219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 63200 2365.0121 13212.8414 14015.8598 153.1358 -236865.7300 9576.8489 86.6404 0.0000 28264.6243 -169190.7673 162.4372 -197455.3915 -168989.9726 161.6446 -161.1644 -134.9516 751512.9508 12.7885 12.7485 PRESSURE: 63240 -228.692 -35.4564 57.3166 -88.3044 -268.825 204.234 120.512 255.942 -133.363 GPRESSURE: 63240 -195.385 14.4577 64.0645 -27.2502 -253.832 203.254 75.8388 136.792 -84.7892 PRESSAVG: 63240 -92.8426 2.59731 55.296 -64.0409 68.3599 2.96352 104.596 53.8612 -9.01018 GPRESSAVG: 63240 -94.1514 -7.76731 64.2128 -50.7966 66.7871 2.46277 94.427 57.3204 -5.64862 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63240 CPU: 381.371, 0.0057531/step Wall: 381.371, 0.0057531/step, 0.00057531 hours remaining, 242.824219 MB of memory in use. ENERGY: 63240 2354.7246 13320.5711 14033.3081 140.6368 -236705.1955 9579.0097 85.8161 0.0000 28075.6278 -169115.5013 161.3510 -197191.1291 -168915.5303 161.4620 -210.2934 -178.0022 752087.0910 -11.1643 -11.0043 PRESSURE: 63280 154.055 146.443 -212.135 113.961 78.9466 -107.845 -155.394 -50.103 38.6351 GPRESSURE: 63280 208.187 107.563 -169.343 28.566 119.837 -118.614 -191.929 87.2999 29.5615 PRESSAVG: 63280 -3.64594 34.8658 -22.1487 -1.13585 -13.8323 -12.2907 41.7052 39.5757 10.4009 GPRESSAVG: 63280 -6.57065 40.6167 -26.9867 -3.34442 -10.3259 -18.6954 53.3274 45.007 11.0097 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63280 CPU: 381.597, 0.00565881/step Wall: 381.597, 0.00565881/step, 0.000503005 hours remaining, 242.824219 MB of memory in use. ENERGY: 63280 2328.8089 13250.6229 14020.3986 154.2617 -236958.3776 9795.6557 85.7039 0.0000 28243.4036 -169079.5223 162.3152 -197322.9259 -168879.3206 161.4200 90.5455 119.1950 751039.7977 -2.3591 -1.9623 PRESSURE: 63320 -138.396 -55.8947 369.025 -55.2209 -205.878 0.110553 397.447 30.2572 -10.484 GPRESSURE: 63320 -155.427 3.67677 304.059 -37.6941 -136.533 30.7449 365.092 -81.5358 28.3534 PRESSAVG: 63320 -45.0104 28.9521 68.4742 17.3085 28.734 -1.78112 106.22 40.881 24.2572 GPRESSAVG: 63320 -44.6604 31.3952 73.5463 13.5638 28.1639 6.10629 99.7104 33.2984 24.73 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63320 CPU: 381.823, 0.00563272/step Wall: 381.823, 0.00563273/step, 0.000438101 hours remaining, 242.824219 MB of memory in use. ENERGY: 63320 2366.0639 13301.6761 14036.5459 156.7923 -236584.6292 9585.2823 83.4957 0.0000 28045.6130 -169009.1601 161.1785 -197054.7730 -168812.7797 161.7985 -118.2529 -87.8691 751956.2838 2.6602 2.7445 PRESSURE: 63360 -51.3746 27.9388 37.8733 25.498 102.492 -39.2128 40.4491 -28.3492 -45.0648 GPRESSURE: 63360 54.3999 -30.3046 -21.9339 -32.7141 80.0992 41.7328 44.6906 -36.5976 -35.3408 PRESSAVG: 63360 2.52662 4.524 46.6211 2.99916 75.7845 -109.771 58.5537 -82.5822 -22.8487 GPRESSAVG: 63360 6.8681 4.06495 40.4621 -1.19902 73.7655 -113.325 63.7182 -82.7523 -24.9574 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63360 CPU: 382.051, 0.00570416/step Wall: 382.051, 0.00570416/step, 0.000380277 hours remaining, 242.824219 MB of memory in use. ENERGY: 63360 2380.6860 13256.7266 14055.7028 156.4867 -236757.9888 9707.1421 89.1750 0.0000 28127.7045 -168984.3653 161.6503 -197112.0698 -168789.2087 161.8971 2.0175 33.0528 751180.3015 18.4875 18.5587 PRESSURE: 63400 148.547 -37.93 53.726 -18.223 64.8282 133.575 21.8468 132.695 291.297 GPRESSURE: 63400 191.916 43.449 44.7619 -24.8698 111.957 190.008 10.4595 169.926 301.821 PRESSAVG: 63400 -28.8556 29.9498 42.7413 35.6676 33.1448 43.2117 30.0382 41.3131 -27.6232 GPRESSAVG: 63400 -32.9449 25.9783 43.3032 34.7032 33.4357 44.0729 31.934 44.3223 -21.8555 TIMING: 63400 CPU: 382.279, 0.00570946/step Wall: 382.279, 0.00570946/step, 0.000317192 hours remaining, 242.824219 MB of memory in use. ENERGY: 63400 2310.4758 13182.8915 13974.3950 159.6419 -236728.6447 9736.4204 89.7266 0.0000 28296.0049 -168979.0886 162.6175 -197275.0935 -168772.7012 162.1323 168.2242 201.8980 751101.7104 -7.7780 -7.1216 PRESSURE: 63440 11.8931 -6.13226 6.18126 27.2821 142.666 -88.9529 -56.6377 -74.8408 -319.403 GPRESSURE: 63440 76.2953 -79.214 -25.1817 -1.82765 135.428 -63.0869 -69.32 -92.2356 -276.034 PRESSAVG: 63440 -44.3534 -15.6633 -7.78385 10.066 45.8004 -38.8231 -56.3627 -36.7052 31.4218 GPRESSAVG: 63440 -42.0834 -13.5241 -10.9848 11.171 45.612 -39.1492 -60.9883 -40.695 29.061 TIMING: 63440 CPU: 382.507, 0.00569264/step Wall: 382.507, 0.00569263/step, 0.000253006 hours remaining, 242.824219 MB of memory in use. ENERGY: 63440 2359.7658 13241.6277 13986.2608 145.8289 -236594.0722 9628.7973 91.3771 0.0000 28198.8826 -168941.5318 162.0594 -197140.4145 -168740.0598 161.8098 -54.9479 -21.4368 751332.8265 10.9563 10.8632 PRESSURE: 63480 248.909 -41.0003 112.036 -8.42788 42.6065 -22.2809 71.4772 -26.5526 -207.955 GPRESSURE: 63480 236.976 -29.0648 88.2004 -8.67136 61.052 5.65304 78.1863 -28.8526 -117.819 PRESSAVG: 63480 75.2266 -39.9579 57.4098 -0.856018 -96.8341 -27.9737 0.0721762 -11.7713 -22.4864 GPRESSAVG: 63480 73.085 -37.4963 63.3339 0.180814 -93.5294 -32.3801 -0.326358 -4.37991 -24.8462 TIMING: 63480 CPU: 382.736, 0.00571308/step Wall: 382.736, 0.00571308/step, 0.000190436 hours remaining, 242.824219 MB of memory in use. ENERGY: 63480 2323.7047 13240.8714 14055.8232 145.2624 -236925.1978 9833.2299 87.1441 0.0000 28302.8388 -168936.3232 162.6568 -197239.1620 -168732.7141 162.2451 27.8538 60.0697 750195.3597 -14.6980 -15.0969 PRESSURE: 63520 22.4697 -29.526 102.622 -22.1554 -222.734 2.12621 67.3756 -72.9387 62.0615 GPRESSURE: 63520 57.9132 -24.0721 106.436 -78.6624 -179.841 49.1529 56.2827 -33.0699 80.1532 PRESSAVG: 63520 77.9096 -78.2167 69.2231 -61.7218 -4.03409 33.2149 42.2035 -17.9972 7.19835 GPRESSAVG: 63520 81.4347 -80.2386 64.8331 -64.9367 -4.32472 33.8567 43.8131 -29.1315 4.33206 TIMING: 63520 CPU: 382.961, 0.00563454/step Wall: 382.961, 0.00563454/step, 0.000125212 hours remaining, 242.824219 MB of memory in use. ENERGY: 63520 2368.1076 13260.3985 14000.0886 146.6122 -236396.8238 9489.9918 85.3219 0.0000 28155.9411 -168890.3621 161.8126 -197046.3032 -168690.8943 162.1698 -46.0676 -13.9249 751358.8870 27.0246 27.1474 PRESSURE: 63560 -20.0235 150.806 -61.5771 168.455 -507.218 123.951 -89.9377 72.047 -76.8289 GPRESSURE: 63560 -16.3677 167.526 -113.148 154.591 -417.956 112.846 -65.1602 42.3914 -76.885 PRESSAVG: 63560 -3.73027 -49.753 34.3085 -32.4939 8.48142 42.5681 -7.98732 -27.5124 -22.8563 GPRESSAVG: 63560 -9.98952 -46.1568 37.4874 -28.3067 7.95976 45.6048 -10.3292 -19.9897 -17.5671 TIMING: 63560 CPU: 383.189, 0.00570399/step Wall: 383.189, 0.00570399/step, 6.33776e-05 hours remaining, 242.785156 MB of memory in use. ENERGY: 63560 2366.1335 13311.0978 14003.0822 141.6102 -236550.0965 9520.7276 88.8436 0.0000 28199.0912 -168919.5102 162.0606 -197118.6015 -168713.7239 161.9921 -201.3567 -170.4030 751301.9921 -6.0351 -6.5323 PRESSURE: 63600 -463.31 -0.125791 99.8758 34.0139 106.6 41.6816 109.386 71.3467 -477.337 GPRESSURE: 63600 -428.089 -47.9373 148.083 20.2135 130.086 77.5323 36.4012 35.616 -436.475 PRESSAVG: 63600 -59.8338 -69.3375 35.3117 -42.789 35.2269 -16.9077 21.1664 -23.3539 8.70921 GPRESSAVG: 63600 -57.7545 -77.3813 36.1538 -44.1627 31.2686 -19.6154 17.2171 -15.9786 10.3112 TIMING: 63600 CPU: 383.417, 0.00569123/step Wall: 383.417, 0.00569122/step, 0 hours remaining, 242.785156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 63600 2427.4034 13230.8621 13974.0008 149.6011 -236392.4041 9390.6065 88.3711 0.0000 28267.6849 -168863.8743 162.4548 -197131.5591 -168665.1811 162.1161 -278.0158 -244.8259 752465.8349 -5.2992 -5.3915 TCL: Setting parameter langevintemp to 165 TCL: Setting parameter langevinpistontemp to 165 TCL: Running for 600 steps PRESSURE: 63600 -462.721 -1.64835 99.324 32.4914 106.641 39.7644 108.834 69.43 -479.571 GPRESSURE: 63600 -428.088 -47.7541 148.242 20.3968 129.977 77.5339 36.5608 35.618 -436.491 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 63600 2427.4034 13230.8621 13974.0008 149.6011 -236392.4045 9390.6065 88.3711 0.0000 28266.9666 -168864.5929 162.4506 -197131.5595 -168666.9630 162.4506 -278.5505 -244.8677 752465.8349 -278.5505 -244.8677 PRESSURE: 63640 85.2252 54.2635 -13.691 97.0004 -103.617 12.6547 56.9121 67.321 90.4937 GPRESSURE: 63640 90.1032 22.234 -82.9842 137.379 -36.927 -17.7562 107.215 55.7327 114.769 PRESSAVG: 63640 -48.8419 -84.1426 5.88898 -44.9876 37.9913 48.6418 57.4259 88.5362 37.5979 GPRESSAVG: 63640 -48.6905 -81.2916 8.3272 -40.8629 36.3682 48.5393 69.3021 81.7924 37.8241 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63640 CPU: 383.659, 0.00574985/step Wall: 383.659, 0.00574985/step, 0.000894421 hours remaining, 242.781250 MB of memory in use. ENERGY: 63640 2341.0518 13205.3786 14016.7706 147.4220 -236574.6107 9700.2572 89.8095 0.0000 28304.1988 -168769.7223 162.6646 -197073.9210 -168564.8463 162.2520 24.0341 55.9817 751141.6006 8.9157 8.5006 PRESSURE: 63680 -60.7811 -23.5159 -157.356 -13.6604 64.6683 -49.4867 -66.2074 -53.2585 -241.649 GPRESSURE: 63680 -8.35866 49.3108 -138.088 -46.411 86.5058 -13.7086 -74.7683 -11.0299 -224.82 PRESSAVG: 63680 -31.6437 -64.9156 -106.306 -41.6665 79.8232 -35.7664 -18.97 -2.4649 -8.56714 GPRESSAVG: 63680 -31.7345 -64.0276 -113.754 -48.7586 80.5165 -28.0243 -23.7173 -6.40929 -9.09725 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63680 CPU: 383.891, 0.00579915/step Wall: 383.891, 0.00579914/step, 0.000837654 hours remaining, 242.781250 MB of memory in use. ENERGY: 63680 2315.5254 13316.0481 13990.7773 150.5207 -236332.8702 9304.9931 88.3364 0.0000 28412.3001 -168754.3692 163.2859 -197166.6693 -168551.2673 162.3308 -79.2539 -48.8911 752003.7737 13.2041 13.2282 PRESSURE: 63720 113.544 44.9792 23.937 24.3446 205.292 110.746 101.685 54.4019 64.1964 GPRESSURE: 63720 111.665 52.024 10.1195 47.5284 237.062 125.051 79.3741 123.94 133.9 PRESSAVG: 63720 -43.7223 -84.2532 16.8612 -93.4103 5.51047 11.2493 98.359 -25.9078 10.7482 GPRESSAVG: 63720 -39.1043 -85.5793 21.3299 -94.7807 3.13876 3.52768 93.5481 -19.7407 10.1738 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63720 CPU: 384.123, 0.00578178/step Wall: 384.123, 0.00578178/step, 0.000770904 hours remaining, 242.781250 MB of memory in use. ENERGY: 63720 2322.6473 13286.0270 14010.5739 148.9114 -236674.8142 9866.0790 88.3613 0.0000 28234.2783 -168717.9360 162.2628 -196952.2143 -168513.3042 162.2750 127.6777 160.8757 750812.8785 -9.1545 -8.5972 PRESSURE: 63760 -260.071 64.266 47.7877 38.1066 -107.204 -46.1191 79.5262 -74.046 214.897 GPRESSURE: 63760 -224.31 70.7492 97.641 -23.1502 -61.2948 -74.5348 105.782 -66.0241 243.669 PRESSAVG: 63760 -59.0728 41.2537 4.54731 18.2414 60.0022 72.9112 64.382 25.8511 -4.71007 GPRESSAVG: 63760 -57.7606 42.9811 6.40128 17.8923 62.6247 71.6441 70.0641 18.8243 -8.21048 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63760 CPU: 384.352, 0.00573731/step Wall: 384.352, 0.00573732/step, 0.000701227 hours remaining, 242.824219 MB of memory in use. ENERGY: 63760 2374.9652 13281.3668 14033.7907 165.7887 -236272.9624 9381.3600 86.1799 0.0000 28267.9694 -168681.5418 162.4564 -196949.5112 -168478.0389 162.5867 -50.7925 -13.9785 751290.4343 -1.2602 -1.1155 PRESSURE: 63800 39.2039 -23.0821 32.8814 -64.0677 89.0219 260.09 27.0367 272.817 -141.969 GPRESSURE: 63800 25.7083 -63.0669 0.535037 -69.6342 126.084 308.176 12.4766 195.939 -62.9747 PRESSAVG: 63800 57.0816 12.9634 47.2155 -21.4375 -96.872 86.1837 59.355 77.1756 -6.50778 GPRESSAVG: 63800 52.5242 12.8334 43.0494 -16.3312 -96.1267 89.9255 58.0667 81.9536 -2.90771 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63800 CPU: 384.584, 0.00579315/step Wall: 384.584, 0.00579314/step, 0.000643683 hours remaining, 242.824219 MB of memory in use. ENERGY: 63800 2372.2238 13227.5963 13989.5780 148.4576 -236500.1155 9655.8012 82.0889 0.0000 28285.4240 -168738.9456 162.5567 -197024.3696 -168539.3837 162.6072 -4.5809 29.6059 750534.2973 -15.4327 -15.5034 PRESSURE: 63840 301.093 6.6614 19.8892 -14.5133 -65.3004 -157.278 -40.5188 -97.4408 -106.68 GPRESSURE: 63840 322.391 -26.7056 53.6163 0.108381 -32.574 -142.417 -9.13384 22.0674 -73.14 PRESSAVG: 63840 50.8172 -21.3388 107.368 -52.7396 32.1298 11.8754 68.2122 48.6665 -12.2057 GPRESSAVG: 63840 52.5994 -24.9952 105.641 -52.0439 32.4536 15.1531 72.442 46.517 -14.7405 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63840 CPU: 384.816, 0.00579732/step Wall: 384.816, 0.00579732/step, 0.000579732 hours remaining, 242.824219 MB of memory in use. ENERGY: 63840 2366.6193 13440.3161 14023.3694 155.0266 -237074.0007 10113.0507 85.6610 0.0000 28195.7913 -168694.1664 162.0416 -196889.9577 -168500.8431 162.5705 43.0376 72.2256 749691.4033 23.5804 23.4375 PRESSURE: 63880 -120.274 -5.12039 20.848 -11.4725 144.69 100.881 -35.0428 141.586 107.096 GPRESSURE: 63880 -86.3299 76.4843 -5.45214 12.7491 180.709 111.621 14.2824 65.7784 136.126 PRESSAVG: 63880 44.9971 -6.37914 29.4227 -15.4847 -31.7761 -35.6377 -26.2795 10.7502 14.6259 GPRESSAVG: 63880 45.7188 1.20396 31.0253 -16.5923 -30.101 -38.6518 -29.1953 15.4589 14.055 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63880 CPU: 385.046, 0.00576357/step Wall: 385.046, 0.00576357/step, 0.000512318 hours remaining, 242.824219 MB of memory in use. ENERGY: 63880 2385.0788 13294.3208 14036.9639 159.3706 -236618.1077 9610.2212 84.0252 0.0000 28379.8047 -168668.3224 163.0991 -197048.1270 -168472.8776 162.8160 43.8374 76.8350 751140.6381 9.2823 9.8909 PRESSURE: 63920 133.235 -135.777 3.22731 -119.714 61 -99.9182 -57.4458 -80.0767 229.1 GPRESSURE: 63920 135.155 -124.888 8.22405 -73.7301 136.313 -96.5471 26.7588 -133.167 251.295 PRESSAVG: 63920 -11.9751 -30.6058 106.942 -29.825 94.5182 -24.8387 56.5315 19.9046 37.3005 GPRESSAVG: 63920 -14.7293 -39.5697 111.562 -30.2971 94.2094 -26.4817 53.7955 20.3588 38.489 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63920 CPU: 385.278, 0.00578956/step Wall: 385.278, 0.00578956/step, 0.000450299 hours remaining, 242.746094 MB of memory in use. ENERGY: 63920 2352.8115 13445.1012 14015.7800 155.8294 -236622.7432 9706.8812 87.3401 0.0000 28199.7200 -168659.2799 162.0642 -196858.9999 -168463.4038 162.7030 141.1116 174.2543 751336.3113 39.9479 39.3231 PRESSURE: 63960 34.2815 -208.426 265.272 -171.595 214.764 -19.5142 198.867 -58.0703 111.69 GPRESSURE: 63960 122.006 -168.854 290.786 -230.161 214.625 -53.8812 40.5522 23.9195 124.063 PRESSAVG: 63960 -138.819 -57.9016 126.465 -28.3856 153.883 -42.3304 53.0501 -51.3006 3.5205 GPRESSAVG: 63960 -134.399 -48.0206 127.514 -24.6907 150.526 -35.5088 43.3099 -60.5531 2.10897 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63960 CPU: 385.506, 0.00569238/step Wall: 385.506, 0.00569238/step, 0.000379492 hours remaining, 242.746094 MB of memory in use. ENERGY: 63960 2364.4306 13333.4397 14025.4521 159.9039 -236529.2041 9684.6482 90.1006 0.0000 28260.1117 -168611.1173 162.4113 -196871.2290 -168412.6716 162.9015 120.2451 153.5649 752210.9992 6.1948 6.0786 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 64000 WRITING COORDINATES TO RESTART FILE AT STEP 64000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 64000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 64000 -128.809 -39.2125 22.7538 28.1431 65.3545 33.0843 -90.7994 -0.642138 73.2965 GPRESSURE: 64000 -48.479 -50.1119 51.2869 11.0769 80.7792 9.93568 -68.968 12.3646 72.8115 PRESSAVG: 64000 -66.2646 -123.072 144.194 -68.3834 36.6121 70.7097 52.7724 34.7418 41.6251 GPRESSAVG: 64000 -70.598 -125.424 145.636 -77.118 39.5802 61.8455 55.6272 34.4298 43.3322 TIMING: 64000 CPU: 385.804, 0.00745339/step Wall: 385.804, 0.00745338/step, 0.000414077 hours remaining, 242.746094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 64000 2385.6328 13269.1291 14028.5193 152.8138 -236332.1852 9456.5266 93.3260 0.0000 28358.5877 -168587.6499 162.9772 -196946.2376 -168384.0907 162.7759 3.2807 35.0372 752826.2616 3.9909 4.1048 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64000 PRESSURE: 64040 -68.1439 -116.96 187.463 -27.4064 177.365 109.31 98.2283 97.7535 354.657 GPRESSURE: 64040 -26.8906 -96.0759 171.762 -60.4463 223.203 107.584 164.085 -29.3542 364.272 PRESSAVG: 64040 -42.8712 -44.7358 61.1391 40.4276 -6.26001 53.1054 -44.506 23.0672 17.6169 GPRESSAVG: 64040 -41.3667 -43.8478 62.1453 42.4761 -7.43648 58.826 -45.4995 34.4664 17.2062 TIMING: 64040 CPU: 386.037, 0.00582855/step Wall: 386.037, 0.00582855/step, 0.000259047 hours remaining, 242.824219 MB of memory in use. ENERGY: 64040 2364.6899 13267.4691 13988.0458 164.8142 -236805.1523 9893.5283 93.6343 0.0000 28403.0663 -168629.9044 163.2328 -197032.9708 -168422.6529 162.7844 154.6260 186.8612 752059.2693 -10.5048 -10.5323 PRESSURE: 64080 -55.2404 -70.0891 79.7809 -10.8064 -5.34676 -70.1557 44.9477 -19.7911 -25.6822 GPRESSURE: 64080 -52.4347 -115.31 62.1362 -11.4371 32.2879 -38.1971 -56.3138 37.0095 16.8198 PRESSAVG: 64080 -23.2866 -69.7156 73.8122 -0.170327 35.4116 0.87259 9.55586 28.6276 -20.0161 GPRESSAVG: 64080 -25.8871 -75.6845 68.1755 2.23849 31.3554 -4.51736 18.9976 17.2987 -13.1389 TIMING: 64080 CPU: 386.267, 0.0057617/step Wall: 386.267, 0.0057617/step, 0.000192057 hours remaining, 242.828125 MB of memory in use. ENERGY: 64080 2329.7143 13304.6716 14019.8863 150.3687 -236329.1255 9532.3595 93.6781 0.0000 28271.7203 -168626.7266 162.4780 -196898.4469 -168424.2250 162.9206 -28.7565 -1.1090 753067.1843 -2.6304 -2.5569 PRESSURE: 64120 -60.5809 12.0671 81.6668 32.6974 255.129 -66.4769 101.204 -40.6988 -70.6488 GPRESSURE: 64120 -21.2647 63.1714 73.1712 9.25978 273.615 -122.998 -24.903 -42.3083 -24.8922 PRESSAVG: 64120 -130.229 -59.915 73.9224 -10.1089 75.6509 -43.7549 69.6725 -6.71078 -14.8692 GPRESSAVG: 64120 -128.648 -65.5243 70.3398 -7.58255 80.3214 -35.9546 73.4181 -1.87778 -21.1802 TIMING: 64120 CPU: 386.495, 0.00568877/step Wall: 386.495, 0.00568877/step, 0.000126417 hours remaining, 242.832031 MB of memory in use. ENERGY: 64120 2343.1874 13390.7179 14020.8437 154.3448 -236673.7399 9768.5863 96.1639 0.0000 28333.0114 -168566.8846 162.8302 -196899.8961 -168366.0526 163.0199 41.2998 75.8193 752069.5922 -23.1489 -23.1689 PRESSURE: 64160 -37.9922 117.489 -172.038 64.8819 -35.9817 -4.18137 -37.2369 -27.3357 458.277 GPRESSURE: 64160 12.6963 46.4655 -110.674 19.9971 -49.4488 1.18736 -16.9387 56.245 513.363 PRESSAVG: 64160 -19.217 -4.9572 -79.115 -25.5942 15.749 -13.5575 1.88727 -6.53962 -23.4896 GPRESSAVG: 64160 -16.6497 3.28259 -73.9314 -25.3042 12.4611 -20.5887 -6.63407 1.88112 -22.7459 TIMING: 64160 CPU: 386.723, 0.00570913/step Wall: 386.723, 0.00570913/step, 6.34347e-05 hours remaining, 242.785156 MB of memory in use. ENERGY: 64160 2383.6328 13293.3083 13965.5432 160.9239 -236296.1720 9512.3000 95.4342 0.0000 28328.3110 -168556.7185 162.8032 -196885.0295 -168361.4097 163.1164 128.1009 158.8701 752511.6141 -8.9858 -8.9782 LDB: ============= START OF LOAD BALANCING ============== 399.393 LDB: ============== END OF LOAD BALANCING =============== 399.394 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 399.395 PRESSURE: 64200 -4.81232 106.034 -70.5706 36.4811 -87.3305 -128.447 65.5655 -133.009 -171.804 GPRESSURE: 64200 41.243 39.7434 -95.9004 49.5017 -22.7012 -199.185 181.462 -134.849 -185.618 PRESSAVG: 64200 -46.2312 26.5179 -6.59873 -40.0526 77.737 -22.1006 131.062 -44.9966 52.149 GPRESSAVG: 64200 -49.587 22.3835 -4.06184 -41.6964 78.9557 -21.7633 129.767 -50.8493 53.1734 TIMING: 64200 CPU: 386.953, 0.00574186/step Wall: 386.953, 0.00574187/step, 0 hours remaining, 243.593750 MB of memory in use. ENERGY: 64200 2387.5556 13433.6674 13997.4066 153.0325 -236653.8465 9615.9752 92.4346 0.0000 28450.6387 -168523.1358 163.5062 -196973.7745 -168319.8342 163.1025 -87.9822 -55.6920 751095.2669 27.8849 27.5140 TCL: Setting parameter langevintemp to 166 TCL: Setting parameter langevinpistontemp to 166 TCL: Running for 600 steps PRESSURE: 64200 -2.4567 106.351 -72.4575 36.798 -90.5362 -127.097 63.6785 -131.658 -171.229 GPRESSURE: 64200 41.6351 39.9992 -96.0339 49.7578 -22.7533 -199.09 181.328 -134.755 -185.455 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 64200 2387.5556 13433.6674 13997.4066 153.0325 -236653.8474 9615.9753 92.4346 0.0000 28449.9178 -168523.8576 163.5021 -196973.7754 -168323.1814 163.5021 -88.0741 -55.5245 751095.2669 -88.0741 -55.5245 PRESSURE: 64240 -223.826 -160.737 -95.0534 -235.409 -20.1197 -47.274 -12.9772 -1.35615 169.995 GPRESSURE: 64240 -123.884 -146.571 -106.578 -158.641 -5.78851 -49.8194 -61.5788 36.3549 140.621 PRESSAVG: 64240 -35.0276 21.0443 -68.4282 -52.5157 83.0956 -28.6499 48.4512 -13.6134 -43.4105 GPRESSAVG: 64240 -28.7685 25.6491 -75.6559 -52.6245 80.1744 -34.2963 56.4574 -2.98128 -46.6608 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 64240 CPU: 387.195, 0.00572324/step Wall: 387.195, 0.00572324/step, 0.000890281 hours remaining, 243.632812 MB of memory in use. ENERGY: 64240 2408.2970 13379.3562 14024.4788 156.8170 -236545.3864 9543.2516 92.8843 0.0000 28476.9482 -168463.3534 163.6574 -196940.3016 -168265.0366 163.2120 -24.6504 3.6496 750864.7895 1.5525 1.5817 PRESSURE: 64280 -241.359 111.407 -65.0759 76.9889 -115.109 35.2731 -95.2152 126.537 -302.517 GPRESSURE: 64280 -195.998 157.219 -40.0504 17.5261 -97.2093 36.1779 -110.176 170.759 -264.838 PRESSAVG: 64280 -38.3315 17.1328 8.16051 -41.5015 -19.4501 37.6648 35.1136 114.835 2.36092 GPRESSAVG: 64280 -44.7993 19.2084 11.174 -47.616 -13.7779 48.554 29.4362 102.744 2.52061 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 64280 CPU: 387.423, 0.00571297/step Wall: 387.423, 0.00571297/step, 0.000825207 hours remaining, 243.703125 MB of memory in use. ENERGY: 64280 2413.7945 13300.5418 14096.2619 157.8702 -236155.1306 9287.4574 89.4806 0.0000 28373.2808 -168436.4435 163.0616 -196809.7243 -168228.3194 163.3243 -219.6614 -186.0152 751839.5438 -18.4736 -18.6855 LDB: ============= START OF LOAD BALANCING ============== 399.977 LDB: Largest compute 2321 load 0.065694 is 17.9% of average load 0.367341 LDB: Average compute 0.010009 is 2.7% of average load 0.367341 LDB: TIME 399.978 LOAD: AVG 0.367341 MAX 0.407998 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 None MEM: 243.742 MB LDB: TIME 399.979 LOAD: AVG 0.367341 MAX 0.407998 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 243.801 MB LDB: TIME 399.979 LOAD: AVG 0.367341 MAX 0.407998 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 243.801 MB LDB: ============== END OF LOAD BALANCING =============== 399.98 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 399.983 PRESSURE: 64320 -174.171 -241.448 -48.8479 -236.543 -81.3545 14.4784 -157.806 46.9632 229.223 GPRESSURE: 64320 -170.972 -193.129 16.813 -126.636 -13.2547 54.3633 -189.503 15.633 259.887 PRESSAVG: 64320 -33.1594 -57.2044 17.3863 -64.5451 67.6456 4.42848 -61.762 69.301 -0.371001 GPRESSAVG: 64320 -31.9043 -55.8867 15.6871 -55.5715 66.5477 7.00702 -63.4293 67.2349 0.122998 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 64320 CPU: 387.661, 0.00593855/step Wall: 387.661, 0.00593855/step, 0.000791807 hours remaining, 244.976562 MB of memory in use. ENERGY: 64320 2405.6875 13275.0229 14027.9148 150.6502 -236424.3642 9676.1053 86.7844 0.0000 28419.3251 -168382.8741 163.3263 -196802.1992 -168181.9415 163.1755 -8.7674 25.2202 751879.5006 11.3717 11.5888 PRESSURE: 64360 -112.361 -85.8947 -75.6738 -42.7953 -122.833 110.55 -168.729 83.4553 -384.038 GPRESSURE: 64360 -78.9763 -96.1619 -145.186 -103.201 -70.127 51.7162 -68.0126 74.4251 -384.793 PRESSAVG: 64360 14.6453 -40.9413 24.1676 -17.336 26.7147 -19.3695 -81.0883 -12.6063 11.1479 GPRESSAVG: 64360 14.2504 -43.89 23.4898 -16.8739 25.2598 -26.11 -73.8565 -9.43385 11.2777 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 64360 CPU: 387.887, 0.00565062/step Wall: 387.887, 0.00565062/step, 0.000690632 hours remaining, 245.140625 MB of memory in use. ENERGY: 64360 2353.7429 13393.7985 14035.2928 152.4480 -236251.5484 9406.2495 80.2639 0.0000 28461.2102 -168368.5427 163.5670 -196829.7530 -168165.0602 163.0161 -206.4110 -177.9655 752951.6637 17.5026 16.9293 PRESSURE: 64400 -134.414 25.2803 -4.95912 72.0423 -133.777 91.0425 -39.5308 -14.4901 89.6177 GPRESSURE: 64400 -64.7514 -71.2865 -21.3807 120.478 -79.2908 61.9944 -72.9015 -28.3396 58.3077 PRESSAVG: 64400 10.6764 -61.5019 29.096 -13.7396 30.4823 31.3543 -46.9194 -31.5732 -6.67862 GPRESSAVG: 64400 12.0668 -62.0882 33.5609 -22.2852 30.1827 26.7229 -50.9843 -24.1852 -8.11795 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 64400 CPU: 388.114, 0.00567191/step Wall: 388.114, 0.00567191/step, 0.000630212 hours remaining, 245.140625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 64400 2342.3507 13372.0928 14019.9261 147.2748 -236331.1035 9477.2782 84.4151 0.0000 28516.9879 -168370.7778 163.8875 -196887.7657 -168164.6764 163.5129 -59.5244 -28.5782 752427.3112 11.4933 11.3772 PRESSURE: 64440 -106.41 -100.527 104.61 -41.4279 -102.819 113.379 91.1028 21.7034 166.507 GPRESSURE: 64440 -112.586 -105.198 74.3189 -52.5647 -56.4757 99.0701 34.8686 39.6065 212.546 PRESSAVG: 64440 4.55356 -42.4702 92.3515 5.07585 16.3288 114.855 84.4891 15.6746 -9.093 GPRESSAVG: 64440 1.273 -46.3076 89.912 16.1368 19.1316 117.986 77.2989 5.80296 -8.63302 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 64440 CPU: 388.342, 0.00570667/step Wall: 388.342, 0.00570667/step, 0.000570667 hours remaining, 245.179688 MB of memory in use. ENERGY: 64440 2351.4486 13335.2791 14025.5140 165.9152 -236526.2771 9699.9766 88.9229 0.0000 28455.4707 -168403.7500 163.5340 -196859.2207 -168197.4045 163.2553 -14.2406 14.4949 751955.0283 3.9298 3.9239 PRESSURE: 64480 -286.057 33.1065 61.4036 60.4066 96.9527 0.0699855 37.6805 -36.1351 -550.556 GPRESSURE: 64480 -184.472 110.121 124.256 72.9746 62.3123 21.9745 62.011 -90.9708 -513.5 PRESSAVG: 64480 -18.2488 -42.2623 59.7847 7.05552 8.40914 25.4405 39.788 -45.2922 -13.5558 GPRESSAVG: 64480 -14.2488 -37.8233 59.8268 4.61483 2.60589 25.4856 45.8942 -30.3373 -10.8027 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 64480 CPU: 388.57, 0.00570379/step Wall: 388.57, 0.0057038/step, 0.000507004 hours remaining, 245.210938 MB of memory in use. ENERGY: 64480 2384.0539 13283.3551 14070.2658 149.1382 -236499.1275 9522.2370 88.1640 0.0000 28584.7783 -168417.1351 164.2771 -197001.9135 -168216.9983 163.5732 -246.5532 -211.8864 751497.4784 -7.7985 -7.4819 PRESSURE: 64520 -96.2913 136.825 167.63 119.241 -100.312 -4.24754 145.311 -28.6935 41.5117 GPRESSURE: 64520 -93.03 156.268 129.913 74.8098 5.36909 64.8311 196.217 -130.351 20.6872 PRESSAVG: 64520 -83.8303 20.0425 82.4203 23.2204 96.7356 63.0048 57.8919 34.8132 35.4674 GPRESSAVG: 64520 -90.4625 18.6311 80.8062 22.7235 104.458 73.7026 56.5708 20.2759 33.269 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 64520 CPU: 388.8, 0.0057481/step Wall: 388.8, 0.0057481/step, 0.000447074 hours remaining, 245.250000 MB of memory in use. ENERGY: 64520 2331.8319 13319.2418 14048.0317 153.2163 -236500.7483 9679.8063 86.0206 0.0000 28496.2803 -168386.3194 163.7685 -196882.5997 -168180.3843 163.4586 -51.6974 -22.3245 752208.1242 16.1242 15.7549 PRESSURE: 64560 -175.8 -58.6201 -23.3311 -103.338 -85.7053 48.616 -35.5572 73.883 81.4254 GPRESSURE: 64560 -102.908 -88.316 -45.6715 -19.147 -65.1795 63.3971 11.0548 2.74052 101.885 PRESSAVG: 64560 -89.8609 61.6675 57.58 26.8082 67.3634 -59.9037 36.7632 -59.1667 -50.7712 GPRESSAVG: 64560 -82.7676 67.1145 61.1352 23.748 64.1673 -66.032 40.9534 -61.198 -52.6418 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 64560 CPU: 389.03, 0.00573986/step Wall: 389.03, 0.00573985/step, 0.000382657 hours remaining, 245.250000 MB of memory in use. ENERGY: 64560 2383.9455 13399.3185 14004.5160 145.4101 -236504.6586 9737.3093 86.5484 0.0000 28363.3501 -168384.2607 163.0046 -196747.6108 -168179.3448 163.4610 -60.0265 -22.0677 752574.7492 -24.4229 -23.7474 PRESSURE: 64600 -69.1936 105.302 12.3145 51.7361 72.0462 -36.3418 -13.8407 43.5087 -278.971 GPRESSURE: 64600 -81.011 50.4357 -17.4667 31.5373 134.66 -11.0901 -101.955 62.5416 -225.418 PRESSAVG: 64600 -147.183 48.8149 32.0857 -4.2939 63.7516 66.4266 17.8016 121.578 38.0678 GPRESSAVG: 64600 -147.438 43.0892 23.6787 2.54168 59.1542 63.8744 11.6094 131.391 42.2477 TIMING: 64600 CPU: 389.26, 0.00576657/step Wall: 389.26, 0.00576658/step, 0.000320365 hours remaining, 245.265625 MB of memory in use. ENERGY: 64600 2370.2601 13341.6354 14025.0023 151.4482 -236314.3558 9549.2033 89.4378 0.0000 28386.9983 -168400.3704 163.1405 -196787.3687 -168200.3069 163.4913 -92.0395 -57.2562 753074.7223 -15.1211 -15.3453 PRESSURE: 64640 101.911 29.182 -99.7773 -13.699 82.4406 34.7284 -121.461 123.329 298.223 GPRESSURE: 64640 140.246 49.2642 -77.6154 13.3242 111.518 1.91596 -88.9396 67.44 325.081 PRESSAVG: 64640 53.3923 29.2973 -34.1186 -15.2878 -15.0406 -22.9104 -62.8108 69.9847 15.361 GPRESSAVG: 64640 51.0882 26.1713 -25.257 -19.1299 -8.75887 -20.8443 -63.4082 70.0964 10.81 TIMING: 64640 CPU: 389.491, 0.00575846/step Wall: 389.491, 0.00575846/step, 0.000255931 hours remaining, 245.308594 MB of memory in use. ENERGY: 64640 2326.8789 13261.8165 14026.6508 145.0708 -236534.0349 9781.3453 89.8059 0.0000 28537.4973 -168364.9693 164.0054 -196902.4666 -168164.4718 163.2858 160.8585 192.2818 751856.6000 17.9042 17.7131 PRESSURE: 64680 -166.699 81.6109 173.595 54.6835 53.9452 -56.7556 138.642 -69.3377 402.277 GPRESSURE: 64680 -121.242 61.9521 118.793 4.2797 99.5377 -34.3315 135.177 -110.576 413.161 PRESSAVG: 64680 -60.447 -11.8544 25.7466 -47.636 147.124 30.8591 -11.9287 71.7985 -30.7823 GPRESSAVG: 64680 -58.5211 -8.38113 24.5121 -43.1293 140.527 28.6262 -2.02648 67.772 -26.5168 TIMING: 64680 CPU: 389.72, 0.00572283/step Wall: 389.72, 0.00572283/step, 0.000190761 hours remaining, 245.226562 MB of memory in use. ENERGY: 64680 2388.8313 13325.2696 13992.3119 163.3706 -236364.5807 9640.8550 88.9910 0.0000 28408.3245 -168356.6267 163.2630 -196764.9512 -168153.4799 163.3996 96.5078 130.4859 751874.5773 18.6316 18.4964 PRESSURE: 64720 -72.4608 -108.569 -260.903 -134.935 216.568 120.217 -311.853 28.4322 -145.267 GPRESSURE: 64720 14.7301 -45.8698 -247.362 -76.0271 165.431 112.041 -191.291 29.5518 -84.8891 PRESSAVG: 64720 -98.7233 -30.4076 -30.5903 -58.228 88.7223 81.1416 -74.2465 28.3953 20.1522 GPRESSAVG: 64720 -105.204 -32.3753 -31.5735 -58.976 93.653 79.6141 -74.042 32.4406 23.1011 TIMING: 64720 CPU: 389.95, 0.00575379/step Wall: 389.95, 0.00575379/step, 0.000127862 hours remaining, 245.226562 MB of memory in use. ENERGY: 64720 2412.1142 13350.7744 14019.6392 156.6909 -236384.8178 9522.6655 85.9397 0.0000 28490.1306 -168346.8633 163.7332 -196836.9939 -168146.9923 163.4785 -0.3867 31.7574 751919.0343 3.3837 3.8500 PRESSURE: 64760 84.3889 -3.41091 102.597 -16.4479 74.087 149.563 49.7189 40.0781 -408.964 GPRESSURE: 64760 46.3323 53.6197 65.8979 -100.841 145.586 159.128 67.2861 115.846 -336.564 PRESSAVG: 64760 -102.921 -24.2344 17.9157 -42.4063 79.027 141.222 -31.2618 31.3943 6.4887 GPRESSAVG: 64760 -96.4484 -21.2872 11.8348 -47.2831 79.0081 145.046 -34.0709 29.6818 0.840667 TIMING: 64760 CPU: 390.178, 0.00571132/step Wall: 390.178, 0.00571132/step, 6.34591e-05 hours remaining, 245.226562 MB of memory in use. ENERGY: 64760 2373.3948 13334.4570 14007.4102 158.2717 -236154.5796 9440.0870 86.0666 0.0000 28435.5411 -168319.3513 163.4194 -196754.8924 -168115.6991 163.5711 -83.4959 -48.2151 751701.2328 -5.8016 -5.5332 PRESSURE: 64800 22.2186 -3.95516 74.3798 6.37739 -163.111 87.7947 24.8826 18.3091 -140.626 GPRESSURE: 64800 26.4208 -41.2332 118.277 56.8823 -49.3614 46.097 39.4297 -1.98453 -159.206 PRESSAVG: 64800 21.8323 -75.4877 106.503 -74.2232 52.9069 95.8727 63.3031 0.376293 -18.4908 GPRESSAVG: 64800 15.7818 -79.7089 107.532 -74.5242 60.7583 89.4859 63.0816 4.32692 -19.7826 TIMING: 64800 CPU: 390.406, 0.0056866/step Wall: 390.406, 0.0056866/step, 0 hours remaining, 245.265625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 64800 2419.7832 13318.4474 14035.8677 154.5576 -236348.4430 9582.1406 97.1838 0.0000 28487.1186 -168253.3440 163.7159 -196740.4626 -168055.6067 163.8295 -93.8394 -60.7156 751587.5241 18.7495 18.9192 TCL: Setting parameter langevintemp to 167 TCL: Setting parameter langevinpistontemp to 167 TCL: Running for 600 steps PRESSURE: 64800 22.2882 -2.79483 74.5427 7.53791 -167.637 87.8248 25.0457 18.3392 -137.115 GPRESSURE: 64800 26.4126 -40.7664 118.174 57.3493 -49.865 45.7697 39.3276 -2.31177 -159.219 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 64800 2419.7832 13318.4474 14035.8677 154.5576 -236348.4437 9582.1406 97.1838 0.0000 28486.3913 -168254.0721 163.7117 -196740.4634 -168054.6044 163.7117 -94.1546 -60.8904 751587.5241 -94.1546 -60.8904 PRESSURE: 64840 -163.223 -106.693 5.96926 -103.222 257.151 34.7822 -49.9563 -22.8322 -141.906 GPRESSURE: 64840 -135.475 -85.5056 -38.8661 -109.376 311.754 74.0122 -78.4134 -122.332 -126.882 PRESSAVG: 64840 -19.8808 1.7471 -3.23388 3.43812 28.5496 49.542 -60.9482 -12.6825 49.2837 GPRESSAVG: 64840 -13.7584 10.2072 2.0416 7.00526 20.5565 57.3199 -58.6379 -19.1014 50.7758 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 64840 CPU: 390.647, 0.00571396/step Wall: 390.647, 0.00571396/step, 0.000888839 hours remaining, 245.265625 MB of memory in use. ENERGY: 64840 2369.9920 13328.9738 14057.5592 150.2056 -236414.3596 9758.3068 90.0723 0.0000 28390.8478 -168268.4021 163.1626 -196659.2499 -168075.4712 163.6408 -15.9927 16.4656 751811.5028 19.3175 19.1913 PRESSURE: 64880 15.6122 56.6142 -85.6395 113.866 -94.7229 -98.0587 -91.9218 -92.2017 -95.2282 GPRESSURE: 64880 26.5406 48.8681 -40.1589 112.171 -16.2204 -93.4349 -182.673 -85.5196 -94.6671 PRESSAVG: 64880 -41.4322 -4.79857 59.5162 22.2617 26.9213 54.4816 32.4803 28.938 -4.91203 GPRESSAVG: 64880 -49.0261 -11.5092 55.048 15.1375 34.6754 56.186 31.2829 26.4953 -5.59945 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 64880 CPU: 390.873, 0.00566343/step Wall: 390.873, 0.00566343/step, 0.000818051 hours remaining, 245.187500 MB of memory in use. ENERGY: 64880 2380.2494 13341.5061 14027.9938 153.2942 -236231.1955 9483.4601 97.8836 0.0000 28540.9323 -168205.8758 164.0251 -196746.8081 -168004.0135 163.8756 -58.1130 -28.1156 752291.4687 -6.4743 -6.6501 PRESSURE: 64920 -257.677 47.2526 -63.9034 132.689 -143.33 -23.425 -58.9131 49.1487 -285.03 GPRESSURE: 64920 -198.353 66.0372 -51.3112 103.244 -108.337 -94.7232 -68.1562 166.939 -278.824 PRESSAVG: 64920 -4.37796 -49.9552 -112.833 26.8799 3.80483 -72.2022 -108.177 -40.2061 -31.0674 GPRESSAVG: 64920 2.68672 -48.1531 -114.777 37.3 -6.50432 -74.6186 -108.272 -36.2556 -27.9844 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 64920 CPU: 391.099, 0.00564655/step Wall: 391.099, 0.00564655/step, 0.000752873 hours remaining, 245.265625 MB of memory in use. ENERGY: 64920 2358.7163 13394.7853 14000.8822 148.6014 -236248.1091 9388.9666 98.8784 0.0000 28627.7241 -168229.5548 164.5239 -196857.2789 -168024.6764 164.0694 -228.6789 -195.1711 752243.0094 -10.5468 -10.6007 PRESSURE: 64960 85.7083 -44.6887 249.05 17.8055 -23.7505 29.0324 227.888 118.811 -52.954 GPRESSURE: 64960 11.2183 36.3832 208.045 40.4929 118.732 -6.41454 282.561 93.3869 -23.4849 PRESSAVG: 64960 25.6209 -67.487 24.1331 8.314 29.1255 19.2285 7.42127 109.023 -6.53964 GPRESSAVG: 64960 18.067 -70.9253 31.2359 -0.716275 35.3419 13.7297 5.40883 111.966 -4.99113 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 64960 CPU: 391.328, 0.00571811/step Wall: 391.328, 0.00571811/step, 0.00069888 hours remaining, 245.265625 MB of memory in use. ENERGY: 64960 2406.4587 13377.6671 14065.7354 147.3483 -236352.8769 9612.9907 90.9587 0.0000 28433.2944 -168218.4236 163.4065 -196651.7180 -168017.7522 163.9751 3.0013 35.4885 751953.2212 16.0689 16.1393 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 65000 WRITING COORDINATES TO RESTART FILE AT STEP 65000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 65000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 65000 -375.255 -69.4046 -44.256 -53.8791 64.0225 30.9711 -50.2232 118.964 -147.965 GPRESSURE: 65000 -294.811 -75.2597 -87.4235 -110.949 37.021 78.1834 17.789 26.1712 -92.7035 PRESSAVG: 65000 -71.4563 -85.1259 104.706 -42.7612 47.1284 -36.1753 88.8665 52.6761 -15.5608 GPRESSAVG: 65000 -63.3491 -85.3458 105.355 -34.7946 44.9808 -31.9155 91.8084 48.7542 -21.6474 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 65000 CPU: 391.586, 0.00645112/step Wall: 391.586, 0.00645113/step, 0.000716792 hours remaining, 245.265625 MB of memory in use. ENERGY: 65000 2367.1674 13280.9330 13999.8148 161.2879 -235963.9536 9368.4746 89.1802 0.0000 28489.4380 -168207.6577 163.7292 -196697.0957 -168006.7327 163.7190 -153.0657 -116.8311 753120.9903 -13.2962 -13.3385 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65000 PRESSURE: 65040 -58.1193 35.6387 0.35087 14.5141 7.7662 -60.8129 -6.31009 -35.8374 76.2529 GPRESSURE: 65040 -135.635 -17.5982 -66.423 -20.953 87.7848 -14.851 -3.63045 51.5106 152.773 PRESSAVG: 65040 -73.702 -14.6357 -20.1414 -25.3674 18.243 -97.8294 -20.7017 -43.6682 -33.5486 GPRESSAVG: 65040 -80.5868 -13.8354 -25.3373 -31.1297 21.4335 -98.3056 -20.949 -40.2007 -29.852 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 65040 CPU: 391.816, 0.00574408/step Wall: 391.816, 0.00574408/step, 0.000574408 hours remaining, 245.265625 MB of memory in use. ENERGY: 65040 2413.2031 13419.8313 14042.9933 146.4947 -236263.7839 9558.1006 83.8809 0.0000 28460.1421 -168139.1379 163.5608 -196599.2800 -167941.0931 164.0146 8.6333 34.9741 753178.7469 -29.6692 -29.6684 PRESSURE: 65080 125.628 -191.513 -47.8169 -208.372 228.868 82.4574 -86.9486 72.0571 99.3124 GPRESSURE: 65080 187.198 -121.248 -33.6819 -117.464 240.229 38.5586 10.9056 160.636 136.37 PRESSAVG: 65080 -22.3161 -23.0633 1.58747 -44.1763 43.2238 17.2546 -24.0897 20.3431 4.86339 GPRESSAVG: 65080 -15.8197 -22.6619 2.18079 -43.7126 38.2316 17.5827 -27.8309 18.8117 3.97061 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 65080 CPU: 392.045, 0.00573249/step Wall: 392.045, 0.00573249/step, 0.000509555 hours remaining, 245.265625 MB of memory in use. ENERGY: 65080 2387.7767 13413.5700 14015.9205 147.9476 -236287.4559 9613.0360 89.9267 0.0000 28481.3397 -168137.9388 163.6827 -196619.2785 -167938.5046 164.1847 151.2693 187.9323 751673.9748 8.5904 8.7942 PRESSURE: 65120 90.0658 -18.2785 206.744 -22.4032 180.954 74.7065 110.191 45.9188 -58.5647 GPRESSURE: 65120 82.6845 -36.3003 101.781 17.8097 267.893 35.9259 6.21633 76.6758 -34.0672 PRESSAVG: 65120 -53.3022 -29.3742 -22.6969 -42.0604 54.5828 56.8775 -85.4434 19.0216 17.8632 GPRESSAVG: 65120 -57.1118 -25.8454 -21.6239 -40.1144 58.8894 56.6421 -86.5142 18.6896 16.7201 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 65120 CPU: 392.275, 0.00575379/step Wall: 392.275, 0.00575379/step, 0.000447517 hours remaining, 245.265625 MB of memory in use. ENERGY: 65120 2380.9801 13383.0965 14026.4936 143.3723 -236304.4290 9625.3469 86.2070 0.0000 28535.5393 -168123.3932 163.9941 -196658.9325 -167925.0068 164.2028 70.8185 105.5034 751050.1009 6.3813 6.1659 PRESSURE: 65160 -66.0846 3.03995 -22.2734 25.9903 136.217 121.479 -144.628 97.8622 141.888 GPRESSURE: 65160 4.56781 -16.4213 44.7389 -45.0168 121.761 105.248 -97.8426 41.3554 181.139 PRESSAVG: 65160 -59.8387 -26.4741 85.6561 -13.5519 66.0602 89.4946 -29.3189 64.2173 16.0871 GPRESSAVG: 65160 -58.7976 -36.6858 85.138 -7.97353 65.1749 89.8075 -27.2295 61.7447 15.4839 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 65160 CPU: 392.504, 0.00573594/step Wall: 392.504, 0.00573594/step, 0.000382396 hours remaining, 245.265625 MB of memory in use. ENERGY: 65160 2386.0592 13372.3321 14075.1156 159.2069 -236375.8850 9643.9258 91.6239 0.0000 28574.1347 -168073.4868 164.2159 -196647.6215 -167871.9941 164.4708 70.6737 102.4895 750053.9769 7.4362 7.2871 PRESSURE: 65200 -97.1669 106.682 152.331 120.582 -75.1606 49.5319 38.5082 11.1993 387.276 GPRESSURE: 65200 -83.1495 168.999 144.435 102.054 34.8954 29.7792 6.91756 170.824 356.852 PRESSAVG: 65200 -4.98689 18.695 23.7682 35.1242 7.21497 73.1152 -96.1979 46.5885 23.5531 GPRESSAVG: 65200 -10.7147 27.5972 19.2257 20.8077 9.79088 79.7383 -92.6146 44.9212 27.5906 TIMING: 65200 CPU: 392.732, 0.00568256/step Wall: 392.732, 0.00568256/step, 0.000315698 hours remaining, 245.265625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 65200 2380.0775 13424.7009 14019.6238 147.1891 -236238.6509 9552.3558 91.5762 0.0000 28579.0772 -168044.0503 164.2443 -196623.1275 -167840.1543 164.2137 71.6496 102.8658 750860.2560 8.5937 8.8889 PRESSURE: 65240 33.084 -73.7987 75.095 -62.6749 -3.77385 30.6504 7.81139 29.0723 -350.748 GPRESSURE: 65240 70.5144 -29.0489 73.4364 -112.706 -12.4639 21.7231 190.296 -3.02915 -275.71 PRESSAVG: 65240 -34.7143 -14.0726 54.5266 -0.295969 45.076 70.5723 -34.1066 53.777 -16.6438 GPRESSAVG: 65240 -30.2885 -16.4516 63.7766 3.50454 40.0953 58.3549 -37.9196 57.4057 -15.1013 TIMING: 65240 CPU: 392.96, 0.00569859/step Wall: 392.96, 0.00569859/step, 0.000253271 hours remaining, 245.265625 MB of memory in use. ENERGY: 65240 2393.2435 13354.9194 14028.9560 161.6545 -236227.1524 9468.8529 87.6814 0.0000 28691.5177 -168040.3269 164.8905 -196731.8446 -167842.1335 164.9384 -107.1458 -72.5530 751290.4551 -2.0940 -1.7648 PRESSURE: 65280 -207.371 -27.6804 80.2417 9.77942 -254.67 35.1047 19.4179 7.55067 62.0435 GPRESSURE: 65280 -151.417 -53.519 43.0308 -15.5188 -140.958 50.385 12.6616 48.9313 -12.4621 PRESSAVG: 65280 -6.94681 -105.715 34.3613 -81.7676 -41.6576 24.5643 -35.1703 3.8993 -6.17809 GPRESSAVG: 65280 -6.52339 -106.253 28.8076 -77.0681 -38.8146 28.2048 -35.1543 6.63348 -9.81983 TIMING: 65280 CPU: 393.188, 0.00569856/step Wall: 393.188, 0.00569857/step, 0.000189952 hours remaining, 245.265625 MB of memory in use. ENERGY: 65280 2359.0099 13327.9815 14011.6387 172.0260 -235964.0870 9293.4126 87.5606 0.0000 28629.6129 -168082.8448 164.5348 -196712.4577 -167884.6182 164.4501 -133.3324 -101.6123 751798.6867 -18.2608 -18.3859 PRESSURE: 65320 -46.0532 -10.9081 -26.064 15.7197 146.184 89.839 -54.2899 59.9352 275.391 GPRESSURE: 65320 18.7437 -81.6226 -24.3813 36.7047 143.522 69.5674 -119.815 74.4502 309.33 PRESSAVG: 65320 -97.216 -47.2892 118.899 -12.0518 90.0429 31.8373 80.4585 10.3923 -25.1717 GPRESSAVG: 65320 -99.4477 -47.356 122.731 -19.6867 88.1174 29.4687 67.7571 7.2273 -21.4276 TIMING: 65320 CPU: 393.415, 0.00568191/step Wall: 393.415, 0.0056819/step, 0.000126264 hours remaining, 245.265625 MB of memory in use. ENERGY: 65320 2369.9220 13382.5325 14003.5269 157.3896 -236288.7546 9631.7156 86.3831 0.0000 28617.4735 -168039.8116 164.4650 -196657.2850 -167839.8738 164.3243 125.1740 157.1985 751133.9471 -10.7816 -10.9193 PRESSURE: 65360 161.684 -48.9476 -212.215 -56.1075 238.33 -4.58061 -146.595 2.9854 22.4616 GPRESSURE: 65360 153.038 -37.6297 -196.81 -94.4751 354.106 49.5448 -80.4911 31.845 11.9228 PRESSAVG: 65360 -108.594 -77.9046 -46.6696 -67.3407 105.821 74.745 -31.4169 65.5835 17.7966 GPRESSAVG: 65360 -106.843 -75.868 -46.985 -60.9178 111.075 82.3435 -13.2149 67.6938 10.5762 TIMING: 65360 CPU: 393.641, 0.00564689/step Wall: 393.641, 0.00564689/step, 6.27433e-05 hours remaining, 245.265625 MB of memory in use. ENERGY: 65360 2385.7935 13439.7127 13985.4362 164.7950 -236330.8542 9581.8168 90.7008 0.0000 28627.0658 -168055.5334 164.5201 -196682.5992 -167853.0063 164.3489 140.8253 173.0224 750902.5035 5.0081 4.9360 PRESSURE: 65400 -93.7555 -49.0377 -116.682 -91.2789 64.3405 167.717 -47.6295 190.596 -119.473 GPRESSURE: 65400 -63.2307 -36.3356 -139.231 -112.59 119.369 100.938 20.6701 185.914 -120.356 PRESSAVG: 65400 -37.5538 13.4003 -50.3801 -15.0522 94.7415 73.3087 26.083 76.2186 0.341676 GPRESSAVG: 65400 -36.1242 14.5542 -48.6249 -10.596 91.7188 67.4002 14.2798 69.323 0.722823 TIMING: 65400 CPU: 393.869, 0.00570484/step Wall: 393.869, 0.00570485/step, 0 hours remaining, 245.265625 MB of memory in use. ENERGY: 65400 2436.9984 13414.0015 13960.1503 151.9591 -236207.7799 9419.2916 87.2980 0.0000 28680.0550 -168058.0260 164.8247 -196738.0809 -167859.9631 164.7503 -49.6294 -21.4059 751170.6650 19.1765 18.7725 TCL: Setting parameter langevintemp to 168 TCL: Setting parameter langevinpistontemp to 168 TCL: Running for 600 steps PRESSURE: 65400 -95.3337 -51.4233 -116.714 -93.6645 63.892 169.467 -47.6623 192.347 -120.074 GPRESSURE: 65400 -63.4848 -36.2111 -139.257 -112.465 118.858 100.398 20.6434 185.373 -120.453 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 65400 2436.9984 13414.0015 13960.1503 151.9591 -236207.7795 9419.2917 87.2980 0.0000 28679.3255 -168058.7550 164.8205 -196738.0805 -167857.3740 164.8205 -50.5053 -21.6931 751170.6650 -50.5053 -21.6931 PRESSURE: 65440 -43.0755 62.9328 -49.9172 26.707 103.059 -228.675 -29.1399 -171.361 333.506 GPRESSURE: 65440 -2.88297 48.7836 -0.701625 42.7176 163.404 -205.401 -80.452 -78.2784 325.342 PRESSAVG: 65440 -89.2984 -35.3602 -121.107 -76.2884 17.4208 -15.4862 -70.4623 29.8892 -36.3317 GPRESSAVG: 65440 -91.1232 -38.8402 -122.169 -79.8847 17.7588 -14.124 -63.5689 34.5366 -33.787 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 65440 CPU: 394.11, 0.00569778/step Wall: 394.11, 0.00569778/step, 0.000886322 hours remaining, 245.265625 MB of memory in use. ENERGY: 65440 2394.6517 13435.3594 14008.4420 149.5484 -236123.9044 9500.1535 96.1897 0.0000 28491.5760 -168047.9837 163.7415 -196539.5597 -167842.9548 164.6713 131.1631 161.9544 750373.7848 -36.0697 -35.7171 PRESSURE: 65480 128.926 -15.4813 -102.782 -10.4229 22.3366 -25.2331 -66.8481 15.7347 52.4146 GPRESSURE: 65480 135.755 1.68231 -86.8335 10.2006 70.1451 -83.6731 -42.2362 36.2982 92.719 PRESSAVG: 65480 -13.299 71.8542 -72.0089 54.5294 43.4614 18.4978 -55.867 74.7973 39.8967 GPRESSAVG: 65480 -15.4326 76.053 -75.496 50.9743 44.912 21.9567 -56.8689 69.152 40.5342 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 65480 CPU: 394.339, 0.00572194/step Wall: 394.339, 0.00572194/step, 0.000826502 hours remaining, 245.265625 MB of memory in use. ENERGY: 65480 2396.4740 13372.0965 14012.4083 160.4514 -236094.3808 9447.0114 97.5614 0.0000 28589.7344 -168018.6433 164.3056 -196608.3778 -167814.9473 164.2837 67.8924 99.5397 750197.0558 23.3530 23.3379 PRESSURE: 65520 -156.176 -211.735 -211.899 -195.889 44.9375 239.81 -155.405 266.451 -11.8795 GPRESSURE: 65520 -128.689 -167.598 -236.156 -207.034 65.5962 281.924 38.4669 189.195 35.894 PRESSAVG: 65520 -56.8761 -67.8561 -112.055 -59.4732 104.422 40.9502 -55.978 72.7868 -50.7176 GPRESSAVG: 65520 -53.6298 -65.5796 -113.15 -61.1244 100.328 39.4415 -56.9982 79.6237 -50.193 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 65520 CPU: 394.563, 0.00561885/step Wall: 394.563, 0.00561885/step, 0.00074918 hours remaining, 245.226562 MB of memory in use. ENERGY: 65520 2405.8533 13493.0880 14005.4351 145.1094 -236429.2399 9685.1318 86.8453 0.0000 28617.7170 -167990.0599 164.4664 -196607.7769 -167791.5859 164.5577 -41.0393 -9.0661 749724.9353 -1.0574 -1.1649 PRESSURE: 65560 70.5705 -33.7144 -88.0041 -26.9333 104.087 -1.54524 -25.4286 -23.1407 -209.586 GPRESSURE: 65560 135.707 -23.0896 -62.0668 2.85115 105.484 -16.1475 -166.89 -46.4283 -185.986 PRESSAVG: 65560 16.7995 -88.1672 -108.004 -75.9749 2.1386 66.6864 -53.1895 76.0225 3.08865 GPRESSAVG: 65560 12.103 -93.9271 -109.044 -66.1709 8.34831 67.2088 -55.0588 71.06 2.71175 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 65560 CPU: 394.792, 0.00572406/step Wall: 394.792, 0.00572405/step, 0.000699607 hours remaining, 245.226562 MB of memory in use. ENERGY: 65560 2428.9452 13527.0266 14031.4385 145.8895 -236182.4009 9416.8982 88.0309 0.0000 28592.2957 -167951.8763 164.3203 -196544.1720 -167753.0677 164.7093 -11.6428 18.4017 750139.5458 7.3422 7.7210 PRESSURE: 65600 -166.096 -113.555 -215.362 -99.6816 19.4958 -42.3419 -153.208 -93.5907 -66.2705 GPRESSURE: 65600 -203.167 -119.879 -178.27 -62.1583 57.4312 -37.5726 -149.23 -0.857389 27.1996 PRESSAVG: 65600 -36.2474 -55.6075 -167.328 -49.2181 73.763 74.3233 -101.087 26.4156 -13.8637 GPRESSAVG: 65600 -38.1724 -51.5031 -162.913 -56.3165 70.0826 72.538 -97.4362 21.5893 -9.43997 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 65600 CPU: 395.018, 0.00563894/step Wall: 395.018, 0.00563894/step, 0.000626549 hours remaining, 245.140625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 65600 2427.7938 13453.4952 14031.7031 156.7363 -236198.5793 9502.0822 87.8243 0.0000 28671.8886 -167867.0559 164.7777 -196538.9445 -167668.0696 164.6156 -70.9568 -39.5121 749925.5344 7.8840 7.4901 PRESSURE: 65640 -60.9317 -29.2795 46.603 -10.3421 218.296 246.641 69.8198 204.907 -147.605 GPRESSURE: 65640 -28.6467 -34.2235 13.0407 -11.7994 233.828 237.247 42.3985 40.1104 -101.753 PRESSAVG: 65640 36.5465 -85.8631 -8.93335 -73.2161 19.5872 86.7429 42.3161 31.83 -23.985 GPRESSAVG: 65640 42.072 -91.9892 -5.53887 -67.6198 17.694 90.2571 38.3787 33.3332 -26.9919 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 65640 CPU: 395.243, 0.00563386/step Wall: 395.243, 0.00563386/step, 0.000563386 hours remaining, 245.265625 MB of memory in use. ENERGY: 65640 2453.8666 13509.0521 14021.8557 145.4073 -236402.9158 9675.4405 85.8343 0.0000 28671.4220 -167840.0374 164.7751 -196511.4594 -167641.9173 165.0628 3.2531 34.4760 749180.9936 10.7162 10.9247 PRESSURE: 65680 -241.608 -117.675 81.4223 -106.832 -107.702 -12.4907 45.7961 -22.6278 -153.011 GPRESSURE: 65680 -149.303 -105.345 62.6136 -139.328 -39.615 28.3906 68.193 22.5576 -222.248 PRESSAVG: 65680 -13.6601 -77.1271 25.0768 -57.1787 48.9442 69.8694 12.1301 43.4532 10.4154 GPRESSAVG: 65680 -15.178 -76.1491 22.5525 -59.2555 48.1449 70.3728 14.9371 50.5349 11.8577 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 65680 CPU: 395.47, 0.00565926/step Wall: 395.47, 0.00565926/step, 0.000503046 hours remaining, 245.187500 MB of memory in use. ENERGY: 65680 2442.0917 13354.4488 13965.1685 153.9246 -235953.1364 9321.0365 81.1172 0.0000 28748.3769 -167886.9721 165.2173 -196635.3491 -167684.3979 165.0563 -167.4403 -137.0553 750292.9824 15.2332 14.9415 PRESSURE: 65720 24.3164 -47.3684 -76.9007 -74.3773 -39.7874 -5.66531 -127.472 -9.32078 246.668 GPRESSURE: 65720 45.8487 2.52413 -76.0341 -60.22 11.9168 31.5335 -71.042 20.9718 270.108 PRESSAVG: 65720 -73.0221 -19.228 69.7288 -25.8156 38.3632 16.479 25.158 15.4226 -11.0198 GPRESSAVG: 65720 -71.467 -13.6276 59.2978 -30.3386 39.0516 14.1291 30.259 9.77842 -12.6673 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 65720 CPU: 395.695, 0.00562691/step Wall: 395.695, 0.0056269/step, 0.000437648 hours remaining, 245.187500 MB of memory in use. ENERGY: 65720 2383.1608 13520.0013 14060.7871 146.6669 -235842.6402 9217.6804 87.8872 0.0000 28595.2309 -167831.2255 164.3372 -196426.4564 -167621.9381 164.6690 77.0658 109.2910 751438.8328 -15.2262 -15.0276 PRESSURE: 65760 -137.998 76.3938 -45.6126 62.0798 -128.407 235.156 -104.627 173.782 35.4406 GPRESSURE: 65760 -61.3341 64.2942 19.1994 107.199 -133.25 294.188 -117.409 149.93 60.8857 PRESSAVG: 65760 25.5407 46.5468 -4.20021 22.7286 -26.0113 81.2725 -61.6517 62.3936 66.2288 GPRESSAVG: 65760 23.1729 48.3344 3.32395 27.1339 -24.6047 78.2071 -62.0856 65.9837 66.1488 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 65760 CPU: 395.921, 0.00567139/step Wall: 395.921, 0.00567139/step, 0.000378093 hours remaining, 245.265625 MB of memory in use. ENERGY: 65760 2436.0588 13352.0182 14013.0059 173.0252 -235894.8910 9376.6331 91.7290 0.0000 28616.2528 -167836.1680 164.4580 -196452.4207 -167624.8632 164.7550 -76.9884 -44.5663 751942.0400 21.9194 21.5723 PRESSURE: 65800 -128.909 -109.536 -101.209 -102.628 -48.5966 130.226 -142.18 46.7721 60.5318 GPRESSURE: 65800 -96.4457 -68.1148 -127.651 -115.21 2.88796 72.53 -18.3181 100.717 64.4234 PRESSAVG: 65800 -98.2417 -25.1547 -37.4796 -25.6389 106.075 145.774 -78.2517 69.1991 -8.37433 GPRESSAVG: 65800 -98.0281 -34.189 -39.7641 -29.1374 106.336 141.264 -80.6917 73.5285 -8.79418 TIMING: 65800 CPU: 396.149, 0.00568647/step Wall: 396.149, 0.00568647/step, 0.000315915 hours remaining, 245.179688 MB of memory in use. ENERGY: 65800 2400.7429 13358.8797 14086.1923 149.9843 -236048.4053 9413.5334 90.1369 0.0000 28705.2653 -167843.6704 164.9696 -196548.9357 -167637.9908 164.6646 -38.9914 -9.7115 751589.5239 -0.1802 -0.1620 PRESSURE: 65840 28.2046 32.4592 -46.4323 69.4388 108.877 121.972 -132.419 101.719 93.1461 GPRESSURE: 65840 82.2006 68.0276 -45.6451 54.0134 92.265 130.76 -34.8194 85.6905 151.196 PRESSAVG: 65840 -74.961 -3.1157 41.2641 21.5391 30.181 179.64 -25.1648 124.327 12.4843 GPRESSAVG: 65840 -78.4991 0.161016 36.1707 22.8284 31.6112 183.606 -24.681 124.306 12.8556 TIMING: 65840 CPU: 396.375, 0.00565654/step Wall: 396.375, 0.00565654/step, 0.000251402 hours remaining, 245.269531 MB of memory in use. ENERGY: 65840 2372.0716 13424.0872 14008.2251 142.4972 -235991.3552 9448.4748 86.0403 0.0000 28673.9349 -167836.0241 164.7895 -196509.9590 -167631.1003 164.8862 76.7426 108.5538 751443.2286 -10.7652 -11.3441 PRESSURE: 65880 -0.595763 -65.3013 -10.6646 -42.66 120.089 -1.64229 -100.105 71.3316 411.961 GPRESSURE: 65880 31.1377 5.0922 62.3271 -83.3388 233.741 -42.5369 -81.5 26.6895 370.452 PRESSAVG: 65880 -57.6 -19.0159 -10.2863 13.6139 70.2164 -38.5652 -101.241 -12.128 64.2137 GPRESSAVG: 65880 -54.7063 -10.8144 -3.12993 6.91212 69.7961 -40.6108 -106.525 -17.9568 63.3064 TIMING: 65880 CPU: 396.604, 0.00571724/step Wall: 396.604, 0.00571724/step, 0.000190575 hours remaining, 245.269531 MB of memory in use. ENERGY: 65880 2385.1372 13363.8381 14056.6733 167.2909 -236006.3133 9454.5154 79.8810 0.0000 28707.7588 -167791.2185 164.9839 -196498.9774 -167591.9185 165.2243 177.1514 211.7772 751346.6495 25.6100 26.1320 PRESSURE: 65920 -54.983 -38.0918 81.4996 -30.4902 -162.012 163.537 19.6694 269.053 64.0321 GPRESSURE: 65920 4.06706 -106.372 150.805 41.9758 -115.376 209.753 -105.814 178.417 54.8016 PRESSAVG: 65920 -10.0765 -48.7308 28.2295 -40.3942 45.9719 -19.1093 -35.9995 80.0665 -19.2406 GPRESSAVG: 65920 -8.42223 -58.185 26.9244 -29.8175 42.9781 -16.1849 -41.3843 83.0138 -17.8188 TIMING: 65920 CPU: 396.83, 0.00565477/step Wall: 396.83, 0.00565477/step, 0.000125662 hours remaining, 245.269531 MB of memory in use. ENERGY: 65920 2383.3653 13471.6396 14038.4765 154.9744 -235824.8061 9261.8880 87.7101 0.0000 28665.6715 -167761.0807 164.7420 -196426.7523 -167559.9860 164.9392 -50.9875 -18.8357 751810.7613 5.5516 5.5790 PRESSURE: 65960 -156.291 13.7964 -51.1444 16.0771 224.61 -217.771 -103.81 -90.2389 -249.539 GPRESSURE: 65960 -142.099 100.301 -67.4637 -81.9475 269.91 -179.045 -93.2413 -90.654 -206.883 PRESSAVG: 65960 -101.836 -47.8065 -17.3941 -33.7939 71.8974 17.8134 -89.4515 125.151 20.371 GPRESSAVG: 65960 -104.339 -44.879 -15.7056 -43.2561 72.5025 22.1088 -90.5049 118.856 22.2325 TIMING: 65960 CPU: 397.058, 0.00569352/step Wall: 397.058, 0.00569351/step, 6.32613e-05 hours remaining, 245.269531 MB of memory in use. ENERGY: 65960 2378.7355 13448.6122 14020.9183 151.8170 -236132.2897 9642.0257 88.4090 0.0000 28631.5983 -167770.1736 164.5462 -196401.7719 -167572.6900 165.0476 -60.4063 -26.3570 751092.7142 -3.1891 -3.2014 PRESSURE: 66000 105.302 -111.849 41.4187 -124.654 -117.967 151.731 25.3724 255.915 -341.751 GPRESSURE: 66000 154.384 -29.2418 96.2394 -35.5342 -39.5498 169.072 106.882 153.037 -368.72 PRESSAVG: 66000 13.5444 -20.7008 9.12003 -30.6887 -37.4315 -29.3193 -22.1973 79.2872 37.4531 GPRESSAVG: 66000 11.1241 -19.904 10.1956 -25.762 -32.8147 -32.8731 -11.1993 87.4931 35.8527 TIMING: 66000 CPU: 397.286, 0.00571474/step Wall: 397.286, 0.00571474/step, 0 hours remaining, 245.269531 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: 66000 2409.5177 13399.4878 14040.7164 153.7782 -236188.5687 9562.3986 92.0990 0.0000 28805.3857 -167725.1853 165.5449 -196530.5710 -167519.8650 165.1695 -118.1389 -84.6288 750745.3566 4.5220 4.7207 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 66000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 66000 WRITING COORDINATES TO RESTART FILE AT STEP 66000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 66000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 169 TCL: Setting parameter langevinpistontemp to 169 TCL: Running for 600 steps PRESSURE: 66000 106.004 -111.525 40.133 -124.33 -118.65 149.034 24.0869 253.218 -342.318 GPRESSURE: 66000 154.45 -29.2741 96.6118 -35.5662 -40.0183 169.258 107.255 153.223 -368.219 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 66000 2409.5177 13399.4878 14040.7164 153.7782 -236188.5685 9562.3987 92.0990 0.0000 28804.6470 -167725.9237 165.5407 -196530.5707 -167521.9019 165.5407 -118.3216 -84.5958 750745.3566 -118.3216 -84.5958 PRESSURE: 66040 -155.91 -136.327 45.3492 -155.898 185.889 -134.335 95.7945 -110.691 -45.6781 GPRESSURE: 66040 -106.715 -182.961 22.1444 -117.818 213.951 -143.979 12.8621 -15.1576 -21.9572 PRESSAVG: 66040 8.1367 -60.6402 -96.6997 -79.8164 65.0919 62.0658 -76.7806 125.1 -29.1854 GPRESSAVG: 66040 13.3397 -65.1613 -93.916 -76.5496 61.5808 65.3303 -79.254 126.76 -31.8507 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66040 CPU: 397.548, 0.00564948/step Wall: 397.548, 0.00564948/step, 0.000878808 hours remaining, 245.191406 MB of memory in use. ENERGY: 66040 2407.0826 13451.2864 14032.5106 157.5461 -236297.7909 9686.1467 92.5404 0.0000 28716.5591 -167754.1190 165.0345 -196470.6781 -167547.3253 165.2748 -5.2328 28.4262 749778.8357 14.6811 14.3566 PRESSURE: 66080 -229.349 -3.50083 -38.4523 -3.88069 -64.3454 201.141 15.7627 134.14 74.9508 GPRESSURE: 66080 -156.86 54.0429 0.17612 -60.3496 -24.1262 172.039 -131.493 46.2446 43.4395 PRESSAVG: 66080 -21.0083 53.267 -110.696 39.2744 17.1259 65.2726 -52.5019 43.9407 -38.3787 GPRESSAVG: 66080 -22.6311 55.4622 -120.324 35.2897 19.0077 65.1115 -54.7311 35.3955 -37.8889 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66080 CPU: 397.776, 0.00568437/step Wall: 397.776, 0.00568437/step, 0.000821075 hours remaining, 245.269531 MB of memory in use. ENERGY: 66080 2453.9314 13387.5697 14037.2366 152.6432 -236073.4194 9341.4955 92.5579 0.0000 28931.7575 -167676.2276 166.2712 -196607.9851 -167469.5462 165.7288 -72.9147 -45.8490 750525.7427 -14.0870 -13.8375 PRESSURE: 66120 -180.8 -192.546 -232.085 -121.326 185.627 -10.4809 -193.042 -81.4545 -4.03509 GPRESSURE: 66120 -57.2882 -218.376 -247.191 -121.825 184.79 5.42443 -82.8412 -43.5314 -22.5552 PRESSAVG: 66120 -65.907 -52.2185 -33.4333 -18.6138 81.5114 -1.60643 18.4384 -71.7403 -15.438 GPRESSAVG: 66120 -64.8129 -56.9428 -23.987 -11.5053 77.4224 1.22528 18.5725 -65.238 -11.9236 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66120 CPU: 398.003, 0.00568925/step Wall: 398.003, 0.00568925/step, 0.000758567 hours remaining, 245.269531 MB of memory in use. ENERGY: 66120 2416.9593 13441.4035 14040.1037 157.6662 -236421.0583 9792.6610 91.5875 0.0000 28856.6897 -167623.9875 165.8398 -196480.6772 -167421.0799 165.6608 0.2641 34.9822 750149.1130 0.0554 0.2286 PRESSURE: 66160 -338.941 -172.701 172.606 -59.4825 -45.5245 25.8762 127.64 -49.806 70.7853 GPRESSURE: 66160 -277.614 -48.6845 144.816 -95.0339 20.3481 29.889 105.423 -49.1102 43.7633 PRESSAVG: 66160 -35.6532 -165.053 -67.7198 -70.6236 67.3659 -27.0717 -66.9607 -99.6638 24.4273 GPRESSAVG: 66160 -30.8422 -165.618 -66.492 -76.3674 66.2206 -19.4628 -71.9248 -102.371 20.0426 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66160 CPU: 398.231, 0.00570263/step Wall: 398.231, 0.00570263/step, 0.000696988 hours remaining, 245.226562 MB of memory in use. ENERGY: 66160 2425.6426 13469.3352 13999.6928 151.3295 -235841.6992 9265.1405 89.6986 0.0000 28801.3198 -167639.5402 165.5216 -196440.8601 -167436.0212 165.8660 -104.5601 -71.1676 751190.5406 18.7133 18.4737 PRESSURE: 66200 -90.7858 -196.489 4.82598 -127.368 180.46 -46.5321 -74.1962 -93.4481 -185.264 GPRESSURE: 66200 -48.7635 -169.725 -3.96767 -119.546 218.835 -7.64496 -97.8548 -124.84 -176.278 PRESSAVG: 66200 -108.234 -123.459 77.8495 -23.9829 113.02 59.8046 16.8337 -5.97901 18.4742 GPRESSAVG: 66200 -111.863 -120.417 73.3504 -24.8503 113.811 44.6107 24.2952 -8.55869 21.7845 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66200 CPU: 398.46, 0.00573099/step Wall: 398.46, 0.00573099/step, 0.000636777 hours remaining, 245.226562 MB of memory in use. ENERGY: 66200 2400.7826 13530.0662 14013.4316 156.5896 -235874.9728 9374.5665 92.8622 0.0000 28753.4001 -167553.2740 165.2462 -196306.6741 -167349.0200 165.4033 -31.8633 -2.0688 751434.4968 7.7534 7.9110 PRESSURE: 66240 132.815 2.55456 -61.638 32.6539 -104.546 100.09 -118.424 110.535 -16.7689 GPRESSURE: 66240 110.124 -3.34693 -118.067 1.92991 48.5412 36.209 -46.0804 59.6963 -59.2843 PRESSAVG: 66240 46.6018 -89.8765 -16.7223 -42.4718 19.8653 36.667 -86.7331 21.5369 -36.0478 GPRESSAVG: 66240 49.5919 -85.7512 -18.3285 -46.3599 21.1323 37.8915 -88.3881 29.5375 -40.4451 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66240 CPU: 398.689, 0.00570334/step Wall: 398.689, 0.00570333/step, 0.000570333 hours remaining, 245.101562 MB of memory in use. ENERGY: 66240 2397.3630 13534.2134 14006.8827 155.4132 -235945.7267 9340.0364 92.9011 0.0000 28917.7067 -167501.2102 166.1905 -196418.9169 -167293.9554 165.9084 3.8334 33.1270 750438.8619 10.1398 10.0930 PRESSURE: 66280 -341.492 -181.582 -91.5279 -215.196 161.039 47.9254 -121.878 104.027 -97.8366 GPRESSURE: 66280 -258.117 -217.555 -57.3382 -163.236 177.63 63.6546 -118.2 199.323 -87.8553 PRESSAVG: 66280 24.432 -83.6952 40.5381 -84.3335 -3.36927 40.5583 -5.24464 84.4127 0.347957 GPRESSAVG: 66280 24.0917 -86.1982 42.8337 -77.3173 -3.21459 45.7079 -13.1881 78.3811 0.936957 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66280 CPU: 398.916, 0.00568869/step Wall: 398.916, 0.00568869/step, 0.000505661 hours remaining, 245.183594 MB of memory in use. ENERGY: 66280 2432.3474 13498.5623 14049.1705 155.2517 -235700.9530 9210.5223 87.4445 0.0000 28807.3657 -167460.2886 165.5563 -196267.6543 -167255.5177 166.0246 -92.7631 -56.1142 750596.8416 7.1369 7.2714 PRESSURE: 66320 -199.797 9.69799 3.90893 -40.5391 -132.267 39.3062 -19.8261 132.438 -42.6699 GPRESSURE: 66320 -161.37 3.94441 -16.4424 -38.251 -86.4492 63.3167 -49.7709 4.1263 -12.9442 PRESSAVG: 66320 -55.4482 -6.46634 -44.1264 -52.9716 -19.3953 17.8773 -64.3599 88.7276 -2.14689 GPRESSAVG: 66320 -54.0081 -7.20106 -48.3447 -57.8954 -17.4913 8.27691 -51.218 91.4789 -4.50369 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66320 CPU: 399.142, 0.00565561/step Wall: 399.142, 0.00565561/step, 0.000439881 hours remaining, 245.183594 MB of memory in use. ENERGY: 66320 2372.7251 13445.6509 14023.7420 144.2908 -235700.9549 9338.6418 89.5798 0.0000 28868.0217 -167418.3028 165.9049 -196286.3244 -167213.9340 165.9403 -124.9112 -86.9210 751013.0024 -25.6634 -25.3344 PRESSURE: 66360 -168.516 -23.1722 -97.7489 -51.2257 -62.5032 84.6231 -111.537 188.84 339.872 GPRESSURE: 66360 -110.09 -50.4081 -126.994 -68.946 -23.9715 128.909 -71.8197 127.116 336.629 PRESSAVG: 66360 -9.21311 77.5422 -81.2905 37.9105 -6.17738 -31.4419 -101.458 82.508 -8.60924 GPRESSAVG: 66360 -11.2218 72.7367 -81.1462 36.116 -9.12433 -28.1089 -101.068 89.7175 -3.66369 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66360 CPU: 399.37, 0.00568701/step Wall: 399.37, 0.00568701/step, 0.000379134 hours remaining, 245.183594 MB of memory in use. ENERGY: 66360 2412.5661 13473.5910 14000.2953 145.7094 -235991.8934 9519.2326 94.9101 0.0000 29005.7658 -167339.8230 166.6965 -196345.5888 -167137.3661 166.1899 36.2842 67.5225 750161.8016 -7.9999 -8.0033 PRESSURE: 66400 140.432 76.8496 -99.5842 53.8061 22.8854 -52.0072 -122.693 1.26151 -150.214 GPRESSURE: 66400 147.105 71.2544 -106.397 97.6045 79.9314 -42.017 -144.011 -28.8405 -119.734 PRESSAVG: 66400 29.3902 -34.1751 -7.64843 -64.0332 59.4281 21.3513 -28.2819 96.3202 5.53219 GPRESSAVG: 66400 28.0607 -28.4981 -3.31564 -58.0271 62.3019 23.6195 -38.812 79.0264 2.82541 TIMING: 66400 CPU: 399.597, 0.00566713/step Wall: 399.597, 0.00566713/step, 0.00031484 hours remaining, 245.265625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 66400 2393.7876 13481.5772 14011.0482 151.9362 -235994.6635 9520.6355 89.0000 0.0000 28970.0992 -167376.5797 166.4916 -196346.6788 -167170.2324 166.5446 4.3678 35.7674 750576.5673 31.4502 31.0627 PRESSURE: 66440 -144.819 -139.978 245.34 -125.436 94.2527 109.064 214.991 137.51 62.1632 GPRESSURE: 66440 -58.0376 -170.217 266.985 -110.088 123.237 73.0614 163.672 29.6467 44.0147 PRESSAVG: 66440 47.1393 -3.39168 57.9254 -6.32652 -6.13331 -46.2768 35.2806 -3.89343 -16.7419 GPRESSAVG: 66440 49.9582 2.6579 55.5789 -11.5624 -8.20933 -40.7138 46.877 1.85258 -15.9992 TIMING: 66440 CPU: 399.823, 0.00567199/step Wall: 399.823, 0.00567198/step, 0.000252088 hours remaining, 245.265625 MB of memory in use. ENERGY: 66440 2355.9854 13503.1315 14030.1473 157.6693 -235824.6494 9470.7731 82.5356 0.0000 28898.1906 -167326.2165 166.0783 -196224.4070 -167123.2932 166.1148 3.8656 36.4048 750987.5528 8.0881 8.5832 PRESSURE: 66480 66.5188 37.3042 -265.932 66.0856 91.4411 18.2909 -291.452 32.8118 -52.0783 GPRESSURE: 66480 33.335 -75.498 -257.206 137.95 211.824 -14.6228 -161.762 -17.5726 -37.8778 PRESSAVG: 66480 16.0143 -57.6572 -75.4535 -32.9757 11.3365 45.9596 -111.369 60.3138 26.9278 GPRESSAVG: 66480 11.5448 -62.0469 -77.8194 -34.5076 18.2395 35.8047 -112.484 65.3163 25.2389 TIMING: 66480 CPU: 400.05, 0.00567472/step Wall: 400.05, 0.00567473/step, 0.000189158 hours remaining, 245.265625 MB of memory in use. ENERGY: 66480 2396.8264 13457.3384 14047.9544 152.1319 -235991.6924 9588.6807 81.5241 0.0000 28947.6344 -167319.6022 166.3625 -196267.2365 -167110.7726 166.4587 35.2939 69.0936 750921.5714 18.0929 18.3411 PRESSURE: 66520 19.0089 -46.6763 -196.913 -34.8716 -35.504 30.66 -140.763 10.3348 16.0513 GPRESSURE: 66520 77.6829 -48.3802 -148.535 -78.8414 19.6956 -8.5651 -165.554 53.8078 3.78798 PRESSAVG: 66520 -33.4952 -26.4607 -72.4304 -9.65796 89.7388 133.554 -57.3819 130.594 -5.51034 GPRESSAVG: 66520 -31.8566 -32.2515 -66.1135 -2.15114 84.8705 137.957 -69.331 127.801 -1.50156 TIMING: 66520 CPU: 400.277, 0.00566196/step Wall: 400.277, 0.00566196/step, 0.000125821 hours remaining, 245.152344 MB of memory in use. ENERGY: 66520 2449.0327 13429.5664 14035.8245 153.2767 -235926.5807 9499.6178 88.9658 0.0000 28928.3094 -167341.9875 166.2514 -196270.2968 -167131.3883 166.6719 -0.1479 33.7221 751173.4816 16.9111 17.1708 PRESSURE: 66560 19.0426 38.7341 -106.608 24.9482 -13.0303 68.0563 10.8388 62.2778 -153.384 GPRESSURE: 66560 50.0207 87.7816 -75.1633 32.5431 -2.55462 26.4975 -15.3594 8.33446 -106.249 PRESSAVG: 66560 -0.339572 -3.23091 -109.692 -1.84286 44.7768 30.6464 -15.5281 19.1437 -6.01136 GPRESSAVG: 66560 2.91926 -3.82289 -115.937 -1.72467 41.8721 27.2124 -10.3253 14.7728 -7.22991 TIMING: 66560 CPU: 400.506, 0.00572775/step Wall: 400.506, 0.00572775/step, 6.36417e-05 hours remaining, 245.269531 MB of memory in use. ENERGY: 66560 2408.4489 13671.5517 14020.0124 154.6326 -235908.0835 9373.9765 96.5395 0.0000 28972.7789 -167210.1429 166.5070 -196182.9218 -167006.7931 166.4012 -49.1238 -19.5943 751108.8016 12.8086 12.5205 PRESSURE: 66600 18.4389 110.443 36.8053 91.5284 376.021 0.853276 112.726 63.7461 209.484 GPRESSURE: 66600 -5.72731 130.752 -25.0947 72.676 465.118 -9.94906 219.286 -34.1544 234.315 PRESSAVG: 66600 -64.7942 -13.4939 -41.4417 -29.4761 80.0782 -18.4172 63.4355 9.89738 -17.9977 GPRESSAVG: 66600 -66.5325 -8.17639 -33.7297 -35.6665 81.4038 -15.0156 68.7815 15.63 -17.7688 TIMING: 66600 CPU: 400.733, 0.00567849/step Wall: 400.733, 0.0056785/step, 0 hours remaining, 245.269531 MB of memory in use. ENERGY: 66600 2420.8952 13563.0440 14017.1380 157.4058 -235896.4610 9391.4404 99.1386 0.0000 29096.1409 -167151.2581 167.2159 -196247.3991 -166952.8104 166.5857 201.3146 231.2351 749723.5649 -0.9046 -0.9658 TCL: Setting parameter langevintemp to 170 TCL: Setting parameter langevinpistontemp to 170 TCL: Running for 600 steps PRESSURE: 66600 13.1832 110.482 35.9255 91.5684 372.142 1.52515 111.846 64.4181 210.027 GPRESSURE: 66600 -6.53749 130.631 -25.3306 72.5555 465.099 -10.0965 219.05 -34.3018 234.479 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 66600 2420.8952 13563.0440 14017.1380 157.4058 -235896.4619 9391.4405 99.1386 0.0000 29095.4043 -167151.9957 167.2117 -196247.3999 -166950.6277 167.2117 198.4508 231.0133 749723.5649 198.4508 231.0133 PRESSURE: 66640 57.6613 63.005 86.9702 74.929 150.242 37.4905 72.8659 98.617 -26.7403 GPRESSURE: 66640 76.4117 28.2975 80.7478 119.986 248.731 58.3216 -29.0587 107.209 -43.7318 PRESSAVG: 66640 -91.4682 32.6367 -26.5628 23.4144 109.393 -27.2841 5.01485 33.9235 36.3461 GPRESSAVG: 66640 -95.6638 33.3923 -34.5096 30.3477 109.043 -28.5492 -9.90171 27.5799 40.3315 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66640 CPU: 400.974, 0.00571791/step Wall: 400.974, 0.0057179/step, 0.000889452 hours remaining, 245.230469 MB of memory in use. ENERGY: 66640 2419.9359 13682.6538 14011.4183 158.6879 -235712.9668 9289.5363 92.0002 0.0000 28957.6445 -167101.0899 166.4200 -196058.7344 -166899.1813 166.9819 60.3877 93.8037 750112.8349 18.0903 17.9036 PRESSURE: 66680 -113.048 -30.3978 129.74 -6.52087 -47.6197 -69.9237 84.3569 -64.5403 283.965 GPRESSURE: 66680 -2.00031 23.6328 128.84 -94.5932 9.87047 -86.9613 -7.1607 -101.218 223.491 PRESSAVG: 66680 9.06016 -46.6706 43.1106 -20.4383 2.94727 -71.4979 9.18736 -34.8218 29.2845 GPRESSAVG: 66680 14.3614 -45.7523 48.5175 -23.8081 3.42412 -71.5721 20.6126 -29.7628 24.54 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66680 CPU: 401.203, 0.00571496/step Wall: 401.203, 0.00571496/step, 0.000825494 hours remaining, 245.261719 MB of memory in use. ENERGY: 66680 2413.9414 13550.2353 14008.6940 159.6819 -235861.4296 9362.7855 88.0555 0.0000 29199.3680 -167078.6681 167.8092 -196278.0361 -166869.4999 166.8714 41.0992 77.1204 750347.4293 13.7640 14.1085 PRESSURE: 66720 -5.87057 12.4615 4.20036 49.3445 336.819 4.44819 -29.8949 -2.35594 438.594 GPRESSURE: 66720 9.98866 -61.8536 40.9108 41.8607 374.239 6.98133 59.5858 51.1481 478.836 PRESSAVG: 66720 -76.8127 -65.6573 50.2649 -35.8606 10.2493 27.1729 9.04035 29.6572 1.50159 GPRESSAVG: 66720 -79.0322 -64.8032 45.4331 -37.1085 13.685 24.4917 13.9585 29.7813 -0.46811 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66720 CPU: 401.43, 0.00566629/step Wall: 401.43, 0.0056663/step, 0.000755506 hours remaining, 245.261719 MB of memory in use. ENERGY: 66720 2420.0219 13490.7687 14097.8332 148.9370 -235901.1940 9442.1129 88.3214 0.0000 29165.9295 -167047.2693 167.6170 -196213.1988 -166841.8689 167.0219 256.5141 287.6881 751045.6953 -21.6873 -21.9385 PRESSURE: 66760 227.909 7.63487 49.2393 19.7102 7.64117 -89.1647 17.1728 -76.9809 127.741 GPRESSURE: 66760 236.395 20.9094 33.1341 42.409 62.4329 -138.079 -97.956 33.6724 177.262 PRESSAVG: 66760 -15.4408 -45.5358 34.6605 -21.886 48.7671 -18.4361 2.43062 -18.7293 -33.6351 GPRESSAVG: 66760 -20.371 -53.3618 36.232 -15.9885 43.8428 -21.4395 -1.388 -17.951 -23.7991 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66760 CPU: 401.656, 0.00565638/step Wall: 401.656, 0.00565638/step, 0.000691335 hours remaining, 245.269531 MB of memory in use. ENERGY: 66760 2410.6599 13583.2881 14034.5815 148.4430 -236129.3474 9734.4676 87.6546 0.0000 29164.7087 -166965.5440 167.6100 -196130.2527 -166762.3241 167.3500 121.0973 158.6968 751343.7888 -0.1030 -0.1091 PRESSURE: 66800 -17.4965 -54.8731 -92.5299 -58.7919 244.728 -71.0941 -116.495 -27.841 43.8612 GPRESSURE: 66800 60.0341 -113.46 -100.627 -83.6646 187.984 -91.2687 -107.498 -106.961 118.693 PRESSAVG: 66800 40.4645 26.5471 20.6527 37.14 36.9504 -53.1255 -11.889 -29.4956 9.5073 GPRESSAVG: 66800 45.7431 23.6989 23.3823 36.9387 36.1209 -47.4935 -11.6811 -32.4626 4.65813 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66800 CPU: 401.884, 0.00570174/step Wall: 401.884, 0.00570174/step, 0.000633527 hours remaining, 245.269531 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: 66800 2410.8067 13496.4557 13990.6324 161.9388 -235822.0578 9590.6921 83.0388 0.0000 29144.7629 -166943.7305 167.4954 -196088.4933 -166738.7801 167.5101 90.3641 122.2370 750931.2222 28.9741 28.8407 PRESSURE: 66840 25.3401 -36.7098 -81.0757 -64.6903 251.481 -229.69 -69.969 -146.085 -127.113 GPRESSURE: 66840 93.3966 36.5897 -89.0276 -94.6409 294.654 -200.211 -15.0676 -97.7593 -133.422 PRESSAVG: 66840 -49.234 -0.872997 -26.7002 -23.2909 12.9698 -71.9677 -30.7632 -9.57012 -4.20995 GPRESSAVG: 66840 -50.8739 5.32004 -34.7528 -26.3761 17.2959 -69.3767 -35.5764 -10.0876 -6.96846 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66840 CPU: 402.113, 0.00573069/step Wall: 402.113, 0.00573069/step, 0.000573069 hours remaining, 245.269531 MB of memory in use. ENERGY: 66840 2457.7463 13491.4715 14051.9509 152.8395 -235716.6497 9421.3645 84.4506 0.0000 29114.2241 -166942.6023 167.3198 -196056.8264 -166734.0872 167.2903 49.9028 84.8761 751430.7373 -13.4914 -13.5155 PRESSURE: 66880 -97.5368 25.4989 -107.995 32.7173 54.3598 -71.4636 -119.922 -26.3307 7.2014 GPRESSURE: 66880 -62.4222 24.3433 -65.9382 -15.5993 123.984 -167.019 -125.723 48.0028 4.74695 PRESSAVG: 66880 -46.6991 -26.3302 -64.0195 -36.7585 79.6963 -74.0559 -52.6553 -5.14841 -16.2975 GPRESSAVG: 66880 -50.9584 -19.807 -56.151 -41.3849 82.3187 -74.9541 -44.4799 -7.25153 -15.2525 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66880 CPU: 402.341, 0.00570732/step Wall: 402.341, 0.00570732/step, 0.000507317 hours remaining, 245.269531 MB of memory in use. ENERGY: 66880 2369.1968 13595.2007 14046.2067 154.3002 -236012.5094 9592.1585 81.9204 0.0000 29315.8846 -166857.6415 168.4788 -196173.5262 -166647.0091 167.8651 -11.9919 22.1030 750869.0975 5.5666 5.3693 PRESSURE: 66920 -52.0967 4.95297 57.5595 18.7414 -1.80737 66.2288 28.4839 66.3311 235.49 GPRESSURE: 66920 -51.4377 46.4382 -21.8286 -58.7622 27.391 81.7976 -114.572 171.557 299.691 PRESSAVG: 66920 -84.7707 -58.4505 77.5973 -43.8783 120.801 0.763615 49.0317 11.3972 -29.3302 GPRESSAVG: 66920 -80.2682 -64.5238 74.1498 -33.0713 117.317 0.988265 44.543 19.9713 -29.9459 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66920 CPU: 402.572, 0.00575525/step Wall: 402.572, 0.00575525/step, 0.000447631 hours remaining, 245.222656 MB of memory in use. ENERGY: 66920 2410.3412 13551.7117 14076.9381 143.7826 -235769.2120 9552.1314 86.4818 0.0000 29201.2203 -166746.6050 167.8198 -195947.8253 -166535.5072 167.5413 60.5287 91.8815 750847.4687 2.2335 2.3678 PRESSURE: 66960 38.4713 -12.5436 -34.6825 -8.1814 260.227 -36.5357 -99.4332 -55.5846 -90.457 GPRESSURE: 66960 101.583 -33.5588 -9.29581 54.6829 308.84 -46.365 -94.9245 -130.762 -97.7449 PRESSAVG: 66960 9.85498 -15.727 -1.22297 -7.28783 0.0409361 -16.7643 -45.5561 -25.2353 40.0435 GPRESSAVG: 66960 6.71557 -14.2447 -2.14105 -15.7466 4.05383 -25.5195 -41.4438 -24.1906 39.0452 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66960 CPU: 402.8, 0.00571809/step Wall: 402.8, 0.0057181/step, 0.000381206 hours remaining, 245.230469 MB of memory in use. ENERGY: 66960 2441.0360 13488.8774 14061.1680 157.0970 -235693.7239 9458.3625 91.3454 0.0000 29275.4904 -166720.3471 168.2466 -195995.8376 -166516.4529 167.8379 69.4139 104.2262 751628.8080 16.6465 16.6049 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 67000 WRITING COORDINATES TO RESTART FILE AT STEP 67000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 67000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 67000 19.4893 -151.087 145.212 -140.822 -31.7598 -73.8113 90.7909 -97.2656 103.922 GPRESSURE: 67000 62.7473 -181.27 140.531 -213.492 -26.0287 -27.5596 33.1368 -112.875 152.323 PRESSAVG: 67000 -109.184 -84.108 50.6788 -72.1638 116.264 24.0125 -17.0883 3.44288 -2.52521 GPRESSAVG: 67000 -106.438 -77.8091 50.7588 -70.1383 107.76 29.9521 -22.0389 -5.99357 4.0019 TIMING: 67000 CPU: 403.409, 0.0152123/step Wall: 403.409, 0.0152123/step, 0.000845126 hours remaining, 245.269531 MB of memory in use. ENERGY: 67000 2448.1600 13659.5070 14047.8945 153.9105 -235680.4732 9411.6649 94.4344 0.0000 29173.4936 -166691.4084 167.6605 -195864.9020 -166489.2791 167.8106 30.5503 63.0139 751272.5613 1.5182 1.7746 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67000 PRESSURE: 67040 -337.987 -16.8223 -10.2232 -1.79268 -71.7366 132.216 -32.2041 114.847 -196.954 GPRESSURE: 67040 -282.12 -6.5757 10.0241 -0.148219 -0.723782 137.323 -113.965 180.095 -219.829 PRESSAVG: 67040 -87.8501 -44.8929 95.4164 -31.3076 86.3644 -11.1402 63.2387 -39.418 30.1846 GPRESSAVG: 67040 -90.5915 -49.687 90.056 -31.9705 91.511 -10.1123 74.2996 -32.8323 27.6134 TIMING: 67040 CPU: 403.785, 0.00939254/step Wall: 403.785, 0.00939254/step, 0.000417446 hours remaining, 245.269531 MB of memory in use. ENERGY: 67040 2428.7338 13575.7237 14028.4996 161.0052 -235402.2402 9197.5273 86.9262 0.0000 29193.0158 -166730.8085 167.7727 -195923.8243 -166524.4669 168.1704 -202.2259 -167.5575 751734.7165 9.5663 9.5110 PRESSURE: 67080 -42.6072 33.2807 -30.0117 37.8849 -92.7865 -117.648 -68.4466 -128.76 -122.161 GPRESSURE: 67080 -38.7208 21.5884 -17.8408 -32.1266 -25.3205 -47.8838 -160.105 -69.0088 -87.9725 PRESSAVG: 67080 8.97395 -76.8703 -35.8355 -63.236 60.7941 -29.0867 -63.2541 -28.2561 28.5059 GPRESSAVG: 67080 9.96292 -73.9249 -24.9211 -65.1486 59.3364 -24.6725 -75.1976 -24.0148 29.3405 TIMING: 67080 CPU: 404.013, 0.00571022/step Wall: 404.013, 0.00571022/step, 0.000190341 hours remaining, 245.269531 MB of memory in use. ENERGY: 67080 2440.3494 13660.7753 14015.1278 152.4449 -235523.6714 9379.0841 81.1578 0.0000 29076.9092 -166717.8230 167.1054 -195794.7321 -166515.0162 167.9013 -85.8515 -50.6713 751924.9017 32.7580 32.8799 PRESSURE: 67120 -243.798 9.92486 -57.3593 -31.4417 -202.794 2.20177 -55.3996 14.0176 -351.012 GPRESSURE: 67120 -225.167 -2.52242 -120.026 17.4427 -110.914 40.038 -30.2895 -14.4502 -360.534 PRESSAVG: 67120 10.3253 -31.8002 -38.1849 -43.0371 -11.2664 60.1038 -62.6842 48.9183 -0.436479 GPRESSAVG: 67120 11.0082 -34.1565 -43.8605 -39.7248 -9.33409 55.6139 -57.1263 43.7906 -4.08835 TIMING: 67120 CPU: 404.24, 0.00568532/step Wall: 404.24, 0.00568532/step, 0.00012634 hours remaining, 245.269531 MB of memory in use. ENERGY: 67120 2432.4290 13609.6269 14039.7276 158.3514 -235536.5047 9271.1874 86.3231 0.0000 29205.1453 -166733.7141 167.8424 -195938.8594 -166529.1295 167.6994 -265.8680 -232.2049 752517.6212 -0.4592 -0.8047 PRESSURE: 67160 -240.033 -181.8 80.9827 -212.249 -163.593 89.6546 100.881 97.38 227.047 GPRESSURE: 67160 -158.746 -260.352 46.5948 -200.823 -132.643 89.1351 26.6687 55.4898 207.132 PRESSAVG: 67160 -116.665 21.3605 -55.3226 -18.2838 78.3756 -14.6698 -38.5395 -0.336619 -36.8962 GPRESSAVG: 67160 -118.282 15.7804 -52.8883 -14.5425 76.6198 -15.9546 -39.9739 -2.8127 -34.1725 TIMING: 67160 CPU: 404.467, 0.00565753/step Wall: 404.467, 0.00565753/step, 6.28614e-05 hours remaining, 245.269531 MB of memory in use. ENERGY: 67160 2479.8410 13631.1186 14052.8792 169.7783 -235743.8261 9382.1346 89.7101 0.0000 29219.6720 -166718.6923 167.9259 -195938.3643 -166510.3631 167.7696 -58.8594 -28.0855 751801.4734 -25.0618 -25.2782 PRESSURE: 67200 -99.6754 -38.5343 -174.587 -78.7955 -121.83 -68.4481 -132.689 -30.3766 -359.746 GPRESSURE: 67200 -119.854 0.0421885 -140.165 -39.4326 -53.3866 -113.185 -84.6507 180.165 -306.327 PRESSAVG: 67200 -14.2437 11.6358 -55.8678 -27.5871 4.65563 43.8801 -32.1831 66.0725 -24.3836 GPRESSAVG: 67200 -11.429 13.2274 -51.8859 -35.2673 5.64012 46.8912 -30.0095 62.9691 -27.5266 TIMING: 67200 CPU: 404.693, 0.00566271/step Wall: 404.693, 0.00566271/step, 0 hours remaining, 245.269531 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: 67200 2474.7137 13680.9720 14053.2844 152.1769 -235434.6572 9093.3300 85.6072 0.0000 29225.2442 -166669.3288 167.9579 -195894.5731 -166462.0676 167.7039 -193.7505 -159.8558 751964.7822 -11.3239 -11.1052 TCL: Setting parameter langevintemp to 171 TCL: Setting parameter langevinpistontemp to 171 TCL: Running for 600 steps PRESSURE: 67200 -97.5297 -38.2884 -175.345 -78.5496 -119.828 -67.7002 -133.448 -29.6289 -360.019 GPRESSURE: 67200 -119.471 0.272415 -139.658 -39.2023 -53.0865 -113.424 -84.1443 179.926 -306.523 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 67200 2474.7137 13680.9720 14053.2844 152.1769 -235434.6566 9093.3299 85.6072 0.0000 29224.4939 -166670.0788 167.9536 -195894.5726 -166466.8771 167.9536 -192.4588 -159.6934 751964.7822 -192.4588 -159.6934 PRESSURE: 67240 201.243 43.2387 -192.827 3.69589 278.108 184.33 -158.961 248.156 105.625 GPRESSURE: 67240 201.111 -5.34178 -170.474 58.0404 349.63 114.959 -86.8566 239.962 120.528 PRESSAVG: 67240 -60.207 -8.33901 -22.9027 -46.7202 26.2595 41.6745 14.6034 91.9258 17.0514 GPRESSAVG: 67240 -62.6884 -10.2451 -24.8075 -39.4996 23.7557 38.1836 10.1004 97.6188 22.03 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 67240 CPU: 404.933, 0.00566254/step Wall: 404.933, 0.00566254/step, 0.00088084 hours remaining, 245.269531 MB of memory in use. ENERGY: 67240 2409.1484 13666.9192 14011.2549 171.8514 -236172.1131 9817.9232 88.0445 0.0000 29339.1276 -166667.8440 168.6124 -196006.9716 -166469.5076 167.9896 194.9919 223.7561 751832.8520 -5.6320 -5.6342 PRESSURE: 67280 -127.21 -154.011 -114.356 -168.102 -94.3913 -33.3748 -53.4975 17.3403 174.523 GPRESSURE: 67280 -61.973 -174.301 -129.063 -135.425 -12.7178 4.07316 -56.5591 33.9157 136.195 PRESSAVG: 67280 -50.1539 -27.9976 -11.0559 -58.8411 69.3721 -68.202 43.6461 -10.2936 -0.690975 GPRESSAVG: 67280 -50.2812 -21.8236 -13.3505 -65.9197 70.4454 -59.0932 44.5501 -10.2928 -1.92164 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 67280 CPU: 405.162, 0.00573864/step Wall: 405.162, 0.00573864/step, 0.000828914 hours remaining, 245.230469 MB of memory in use. ENERGY: 67280 2429.7235 13644.0800 14038.8236 153.9429 -235752.9588 9540.4703 88.4671 0.0000 29211.0247 -166646.4267 167.8762 -195857.4513 -166439.5616 168.3167 -15.6927 20.5013 751741.7018 6.1758 6.0809 PRESSURE: 67320 -119.814 -60.665 25.6747 -53.4533 159.71 129.349 22.0313 157.749 -92.1959 GPRESSURE: 67320 -40.0878 -26.1416 21.5304 -10.5289 168.618 184.478 -30.786 112.373 -99.4953 PRESSAVG: 67320 -23.1573 2.35108 -66.1244 4.63422 35.26 42.2348 -40.3668 92.2142 -14.6143 GPRESSAVG: 67320 -21.1789 1.89147 -65.2096 12.8632 37.726 37.2602 -37.3605 90.251 -19.0184 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 67320 CPU: 405.391, 0.00572689/step Wall: 405.391, 0.00572688/step, 0.000763585 hours remaining, 245.230469 MB of memory in use. ENERGY: 67320 2459.4484 13623.2838 13991.1991 154.2551 -235494.5475 9301.5469 93.6155 0.0000 29282.0774 -166589.1212 168.2845 -195871.1986 -166381.1756 168.1125 -17.4332 9.6784 751679.2307 -0.8372 -0.8238 PRESSURE: 67360 5.3783 -95.7891 108.836 -65.4363 292.604 -225.796 21.5865 -223.059 -105.692 GPRESSURE: 67360 79.0802 -134.665 216.136 -42.5842 315.756 -191.687 -99.2509 -130.179 -86.8384 PRESSAVG: 67360 -34.6745 18.8046 159.648 34.9004 73.7672 -12.9267 111.864 -2.02848 -49.3406 GPRESSAVG: 67360 -33.9198 16.2276 157.754 27.927 71.3559 -13.2849 110.431 0.799541 -46.9728 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 67360 CPU: 405.618, 0.00565722/step Wall: 405.618, 0.00565722/step, 0.000691438 hours remaining, 245.269531 MB of memory in use. ENERGY: 67360 2455.7576 13637.8604 14041.9545 157.7587 -235796.4136 9535.6662 86.8766 0.0000 29249.9562 -166630.5835 168.0999 -195880.5397 -166419.5783 168.3574 64.0967 102.6659 751065.9611 -3.4160 -3.1789 PRESSURE: 67400 14.2592 -110.924 -96.1681 -107.303 220.03 -118.955 -141.978 -54.7014 42.8139 GPRESSURE: 67400 1.18917 -164.946 -74.0526 -69.1847 271.571 -106.708 -207.211 -28.7551 98.1991 PRESSAVG: 67400 3.53567 -47.2439 15.7742 -26.6172 21.6687 4.60186 -50.4458 28.8277 33.853 GPRESSAVG: 67400 0.665189 -51.5248 19.1085 -19.3229 24.4692 4.46509 -52.749 27.2149 34.8051 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 67400 CPU: 405.845, 0.00567203/step Wall: 405.845, 0.00567203/step, 0.000630226 hours remaining, 245.230469 MB of memory in use. ENERGY: 67400 2473.3859 13588.3270 14039.5036 156.5556 -235874.0666 9658.9446 85.2597 0.0000 29272.5210 -166599.5692 168.2296 -195872.0902 -166394.2528 168.4145 92.3678 123.6532 750573.3428 19.6858 19.9798 PRESSURE: 67440 -121.741 -56.231 123.887 -67.4856 -325.391 0.344324 100.026 83.5787 -100.246 GPRESSURE: 67440 -39.3937 -81.0833 155.527 62.3259 -306.864 -19.4463 113.484 91.3216 -94.7046 PRESSAVG: 67440 -58.5663 -71.5608 65.4604 -70.9362 11.5015 -155.632 27.0305 -75.8278 -1.32139 GPRESSAVG: 67440 -55.7681 -69.7973 55.8408 -75.3966 8.36 -155.071 39.5091 -77.3784 -2.25321 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 67440 CPU: 406.07, 0.00564738/step Wall: 406.07, 0.00564738/step, 0.000564738 hours remaining, 245.226562 MB of memory in use. ENERGY: 67440 2474.6221 13613.6569 14054.4878 153.7209 -235737.4294 9359.9114 85.5192 0.0000 29410.6779 -166584.8334 169.0236 -195995.5112 -166377.8901 168.4461 -182.4593 -146.9875 751631.8513 -16.1287 -16.5538 PRESSURE: 67480 13.6821 -140.439 -235.669 -178.535 48.5642 -209.502 -238.923 -151.113 22.4847 GPRESSURE: 67480 55.5859 -153.498 -190.395 -151.699 73.6047 -170.365 -216.192 -59.9129 47.4644 PRESSAVG: 67480 2.46533 -92.7613 8.89837 -115.792 -1.04262 -53.876 -5.71548 24.1275 10.5939 GPRESSAVG: 67480 3.79863 -92.0312 14.7444 -107.202 0.520657 -51.5904 -19.6771 25.9701 7.52795 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 67480 CPU: 406.299, 0.00570852/step Wall: 406.299, 0.00570851/step, 0.000507423 hours remaining, 245.226562 MB of memory in use. ENERGY: 67480 2424.6022 13573.2832 14017.6030 159.9372 -235686.8315 9475.1757 82.8022 0.0000 29370.4562 -166582.9718 168.7924 -195953.4280 -166376.4942 168.4808 28.2437 58.8850 752095.8949 4.0055 3.9491 PRESSURE: 67520 -28.5397 -3.17985 109.355 -37.8272 224.357 74.9421 120.387 78.6291 202.048 GPRESSURE: 67520 -10.1994 41.4333 162.471 8.91651 257.164 38.9098 -9.7852 109.923 249.377 PRESSAVG: 67520 -78.8434 -143.045 -93.2468 -183.571 71.2279 -10.4978 -88.053 21.653 10.1705 GPRESSAVG: 67520 -77.5747 -149.497 -84.9535 -189.432 69.1157 -10.8397 -84.6704 19.7657 11.2015 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 67520 CPU: 406.526, 0.00566916/step Wall: 406.526, 0.00566917/step, 0.000440935 hours remaining, 245.187500 MB of memory in use. ENERGY: 67520 2401.9381 13663.6471 14111.6003 146.0916 -235688.0657 9347.4580 89.3156 0.0000 29327.1470 -166600.8680 168.5435 -195928.0150 -166388.0780 168.2990 132.6220 165.4473 752121.8937 0.8517 0.9142 PRESSURE: 67560 4.92187 -165.021 -163.337 -180.523 52.7079 -53.9908 -184.693 -80.7765 -160.627 GPRESSURE: 67560 9.40737 -276.671 -186.768 -173.633 152.643 -23.2484 -130.896 4.9113 -157.252 PRESSAVG: 67560 -17.7797 -0.502039 92.5101 -25.4866 81.657 -4.97917 89.5054 -23.4997 4.09719 GPRESSAVG: 67560 -20.9881 10.5722 85.7021 -29.301 85.5564 -8.31047 91.0285 -17.1041 4.24078 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 67560 CPU: 406.755, 0.00572982/step Wall: 406.755, 0.00572981/step, 0.000381987 hours remaining, 245.269531 MB of memory in use. ENERGY: 67560 2416.8327 13667.4994 14081.3214 152.9994 -235845.8576 9499.7473 88.1397 0.0000 29320.2558 -166619.0619 168.5039 -195939.3177 -166414.5169 168.4425 -34.3323 1.5996 751480.0290 22.6582 22.9364 PRESSURE: 67600 147.774 -194.611 118.053 -207.439 505.869 63.0378 68.2722 63.4365 36.5377 GPRESSURE: 67600 225.445 -163.007 97.0262 -177.239 525.198 8.53786 158.974 84.3553 41.0213 PRESSAVG: 67600 -98.2159 -80.9254 60.5169 -94.4658 136.736 -49.6186 36.1002 -61.2429 2.46082 GPRESSAVG: 67600 -98.775 -84.5488 59.6631 -98.3119 130.977 -50.2721 33.1883 -63.5004 8.59045 TIMING: 67600 CPU: 406.984, 0.00571894/step Wall: 406.984, 0.00571895/step, 0.000317719 hours remaining, 245.269531 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: 67600 2435.1028 13627.4965 14011.7315 162.7668 -236069.0321 9810.4986 81.1908 0.0000 29389.5551 -166550.6900 168.9022 -195940.2452 -166343.7110 168.6344 230.0602 263.8881 750596.8399 13.6602 13.5975 PRESSURE: 67640 -152.616 95.9168 38.2847 83.7234 15.7975 70.5121 -35.3715 97.2378 -223.382 GPRESSURE: 67640 -176.978 103.16 2.9033 24.1472 31.2973 35.3952 -59.8457 110.451 -115.812 PRESSAVG: 67640 -55.6602 -29.2352 -6.35076 -37.8628 83.4342 70.6842 -75.9729 71.8572 31.6739 GPRESSAVG: 67640 -54.2821 -28.5737 -6.46619 -33.8397 87.1604 68.4861 -69.5691 63.7931 27.1925 TIMING: 67640 CPU: 407.213, 0.00574021/step Wall: 407.213, 0.00574022/step, 0.000255121 hours remaining, 245.269531 MB of memory in use. ENERGY: 67640 2416.4348 13663.0959 14052.2285 163.5912 -235546.9412 9317.9683 82.6573 0.0000 29365.2652 -166485.7001 168.7626 -195850.9653 -166275.6219 168.2153 -120.0668 -87.1643 751792.9789 19.8159 20.0236 PRESSURE: 67680 171.436 -35.5045 -165.825 -21.0794 -144.876 25.6531 -218.575 92.1968 -13.2561 GPRESSURE: 67680 176.846 34.1084 -152.613 -37.555 -101.207 85.0479 -105.602 89.2671 44.6519 PRESSAVG: 67680 -73.4568 -25.6795 81.587 -35.3661 38.8384 -44.0091 23.3077 11.115 -11.2171 GPRESSAVG: 67680 -75.6822 -26.6204 83.2771 -37.1637 35.6052 -34.5758 20.8876 24.1308 -7.67044 TIMING: 67680 CPU: 407.444, 0.00577495/step Wall: 407.444, 0.00577495/step, 0.000192498 hours remaining, 245.269531 MB of memory in use. ENERGY: 67680 2493.7669 13665.9534 14060.8902 149.6605 -235815.4632 9638.5749 89.3591 0.0000 29264.6091 -166452.6491 168.1841 -195717.2581 -166248.9343 168.8335 4.4345 40.0969 751292.0021 -15.2785 -15.9158 PRESSURE: 67720 -136.516 -237.384 30.6756 -229.581 -133.898 -173.421 -20.1323 -121.094 -23.0855 GPRESSURE: 67720 -137.68 -262.632 35.5478 -195.263 -58.4828 -106.903 -128.801 -123.866 -11.2696 PRESSAVG: 67720 -58.3844 -79.8989 72.8536 -61.5466 67.2951 -34.0163 17.6674 29.668 25.3846 GPRESSAVG: 67720 -60.161 -73.8549 69.5275 -62.4432 70.3231 -35.1575 15.0856 20.4423 24.2419 TIMING: 67720 CPU: 407.674, 0.00575699/step Wall: 407.674, 0.00575699/step, 0.000127933 hours remaining, 245.269531 MB of memory in use. ENERGY: 67720 2416.8361 13585.0561 14094.2912 160.3174 -235626.1828 9475.0030 88.9421 0.0000 29398.9264 -166406.8104 168.9560 -195805.7368 -166194.8108 168.5563 -97.8333 -69.1441 751236.5556 11.4318 11.4680 PRESSURE: 67760 -82.4721 -141.986 52.9453 -116.72 -102.285 -95.3178 15.8342 -82.9689 -164.207 GPRESSURE: 67760 -41.7422 -100.272 49.9443 -127.553 -56.6764 -125.057 64.2506 -26.515 -147.193 PRESSAVG: 67760 -6.34287 -20.0477 4.7518 -4.88782 -17.5163 -59.3709 -42.6661 -32.9829 -30.9416 GPRESSAVG: 67760 -0.457151 -25.6392 4.41578 -4.14875 -18.9609 -67.2618 -38.0969 -30.4479 -35.1371 TIMING: 67760 CPU: 407.903, 0.00571451/step Wall: 407.903, 0.00571451/step, 6.34946e-05 hours remaining, 245.191406 MB of memory in use. ENERGY: 67760 2441.6328 13739.9215 14047.4775 158.1729 -235510.3747 9217.7946 90.2207 0.0000 29461.3778 -166353.7769 169.3149 -195815.1547 -166143.3345 168.4939 -116.3213 -81.8704 751565.3611 -18.2669 -18.1851 PRESSURE: 67800 -87.7204 -151.152 -180.154 -121.672 -170.039 221.664 -162.371 169 137.995 GPRESSURE: 67800 -98.8943 -90.4226 -176.036 -181.34 -172.465 212.771 -80.5003 231.885 248.362 PRESSAVG: 67800 -36.831 -113.33 -79.5757 -88.5642 63.286 29.8084 -87.0142 13.7612 -17.5648 GPRESSAVG: 67800 -38.1589 -107.082 -77.3093 -82.2697 60.8023 29.092 -80.4274 19.799 -13.9536 TIMING: 67800 CPU: 408.132, 0.0057239/step Wall: 408.132, 0.0057239/step, 0 hours remaining, 245.191406 MB of memory in use. ENERGY: 67800 2426.2175 13750.7440 14081.7892 168.0287 -235634.8714 9370.5022 89.3034 0.0000 29374.8770 -166373.4094 168.8178 -195748.2864 -166162.3943 168.8319 -39.9213 -7.6658 751338.1422 2.9634 2.8966 TCL: Setting parameter langevintemp to 172 TCL: Setting parameter langevinpistontemp to 172 TCL: Running for 600 steps PRESSURE: 67800 -86.5565 -149.48 -178.908 -120 -172.74 221.333 -161.126 168.669 141.13 GPRESSURE: 67800 -98.9431 -90.0991 -176.097 -181.017 -172.672 212.844 -80.5617 231.958 248.772 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 67800 2426.2175 13750.7440 14081.7892 168.0287 -235634.8714 9370.5022 89.3034 0.0000 29374.1321 -166374.1543 168.8135 -195748.2864 -166163.2860 168.8135 -39.3886 -7.6146 751338.1422 -39.3886 -7.6146 PRESSURE: 67840 13.5381 -85.316 33.8022 -48.9529 198.124 -26.9116 38.6231 -87.3894 68.578 GPRESSURE: 67840 75.104 -116.087 10.345 -74.2631 177.314 -7.61937 -28.3941 -99.9814 123.982 PRESSAVG: 67840 10.2662 -63.7292 26.1005 -31.5613 -92.5078 99.1374 45.4719 37.6933 28.6505 GPRESSAVG: 67840 8.01918 -64.1446 28.085 -37.7724 -89.234 99.1661 30.7253 30.125 26.9543 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 67840 CPU: 408.373, 0.00571265/step Wall: 408.373, 0.00571265/step, 0.000888634 hours remaining, 245.269531 MB of memory in use. ENERGY: 67840 2472.3760 13718.9687 14072.2233 165.0135 -235651.9400 9485.7931 92.9856 0.0000 29304.6587 -166339.9211 168.4143 -195644.5798 -166132.0452 168.9917 93.4133 125.4667 750862.9233 -17.8637 -18.0868 PRESSURE: 67880 66.5846 -232.696 -125.058 -199.682 87.2099 308.048 -144.555 258.699 77.0438 GPRESSURE: 67880 41.0976 -180.182 -49.2312 -44.2166 178.377 274.595 -132.866 164.026 116.646 PRESSAVG: 67880 -31.586 -131.217 27.0782 -99.1029 36.069 52.0145 14.8232 -0.404099 -30.6898 GPRESSAVG: 67880 -34.0796 -135.344 18.9377 -95.4925 40.4011 63.2186 23.5108 -11.5326 -31.3469 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 67880 CPU: 408.6, 0.00567018/step Wall: 408.6, 0.00567017/step, 0.000819025 hours remaining, 245.269531 MB of memory in use. ENERGY: 67880 2472.0887 13550.8084 14035.7198 162.2022 -235454.8163 9371.9236 94.6477 0.0000 29466.8355 -166300.5905 169.3463 -195767.4260 -166087.0050 168.6177 76.9461 112.0403 751294.8230 -8.7356 -8.3418 PRESSURE: 67920 45.7272 -61.7387 258.304 -29.4372 294.662 107.519 252.622 123.09 -6.78192 GPRESSURE: 67920 89.3171 -154.105 237.487 -78.4232 279.211 53.2798 230.052 250.473 52.8682 PRESSAVG: 67920 -3.38251 -93.2233 -17.3786 -56.6386 13.6194 97.0377 -32.3654 67.3019 -10.9355 GPRESSAVG: 67920 2.51847 -94.7197 -11.088 -58.5215 7.6042 83.5777 -37.4362 78.6231 -12.0838 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 67920 CPU: 408.829, 0.00572296/step Wall: 408.829, 0.00572296/step, 0.000763062 hours remaining, 245.269531 MB of memory in use. ENERGY: 67920 2457.2997 13714.7884 14058.7656 157.9165 -235640.2688 9595.8186 90.5426 0.0000 29278.7169 -166286.4206 168.2652 -195565.1374 -166079.8989 169.3667 111.2026 140.4654 751222.5143 -0.2329 -0.6537 PRESSURE: 67960 -4.56344 -3.1735 43.8888 22.9669 -33.6373 22.2126 44.431 78.0589 322.563 GPRESSURE: 67960 -30.5779 69.2844 39.5883 54.3409 5.65944 11.192 15.2514 30.9562 411.973 PRESSAVG: 67960 -10.7969 -8.04542 58.9213 22.3783 49.6777 -48.4918 54.741 -6.23609 47.6056 GPRESSAVG: 67960 -21.8731 -9.09151 53.3527 23.0369 54.6839 -43.9562 60.4114 -6.5322 53.8011 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 67960 CPU: 409.054, 0.00564713/step Wall: 409.054, 0.00564714/step, 0.000690205 hours remaining, 245.191406 MB of memory in use. ENERGY: 67960 2456.7104 13674.9810 14049.2156 162.7970 -235948.7267 9793.8487 85.2994 0.0000 29474.5762 -166251.2983 169.3908 -195725.8746 -166041.7999 169.2008 94.7874 129.0182 750586.5668 28.8288 28.8706 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 68000 WRITING COORDINATES TO RESTART FILE AT STEP 68000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 68000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 68000 -56.9223 -135.273 -9.74085 -100.897 7.43115 14.7571 1.59621 98.5733 -68.6587 GPRESSURE: 68000 -19.1926 -191.968 48.3267 -66.666 33.7743 31.3839 -93.2869 54.4212 -27.989 PRESSAVG: 68000 -78.9106 -8.12097 -2.92644 21.5158 92.9217 10.7084 4.07329 73.2616 -19.2871 GPRESSAVG: 68000 -68.8867 -1.55296 1.88653 21.3117 87.4358 10.1562 -1.23549 72.1245 -23.4601 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 68000 CPU: 409.339, 0.00710877/step Wall: 409.339, 0.00710877/step, 0.000789863 hours remaining, 245.191406 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: 68000 2466.0638 13628.8076 14056.5605 153.5298 -235697.7072 9530.5343 84.7688 0.0000 29559.8039 -166217.6385 169.8806 -195777.4424 -166010.7297 169.3760 -39.3833 -4.4691 751135.9216 -1.7587 -1.6370 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68000 PRESSURE: 68040 -92.4737 26.8834 -106.725 50.3716 -119.607 103.136 -49.3659 181.622 -101.782 GPRESSURE: 68040 -43.949 4.2814 -130.586 144.788 -81.2261 48.5896 -10.5547 124.276 -100.806 PRESSAVG: 68040 -8.10005 -65.4911 -66.2691 -32.0871 31.9912 -10.8672 -19.4279 76.1927 33.2518 GPRESSAVG: 68040 -7.40619 -66.8942 -63.0556 -25.7492 32.9331 -8.87322 -17.37 75.662 31.1718 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 68040 CPU: 409.566, 0.00566815/step Wall: 409.566, 0.00566815/step, 0.000566815 hours remaining, 245.269531 MB of memory in use. ENERGY: 68040 2495.6365 13670.7931 13999.9269 156.5364 -235320.3789 9233.9741 88.4263 0.0000 29516.5984 -166158.4873 169.6323 -195675.0857 -165947.6276 169.3163 -104.6207 -75.3270 751135.3783 19.0477 18.8996 PRESSURE: 68080 -250.697 43.7844 75.5228 64.1674 -336.161 -152.115 98.7814 -87.7659 60.814 GPRESSURE: 68080 -225.397 -0.238114 42.8241 88.8224 -269.924 -102.608 192.537 -132.508 68.307 PRESSAVG: 68080 -16.6602 -6.59882 10.0597 18.257 63.0169 -71.6297 46.1622 3.98672 -4.5689 GPRESSAVG: 68080 -22.8663 -4.11199 3.27088 7.99831 66.4968 -70.053 51.1087 3.38762 -1.84294 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 68080 CPU: 409.796, 0.0057506/step Wall: 409.796, 0.0057506/step, 0.000511165 hours remaining, 245.269531 MB of memory in use. ENERGY: 68080 2512.9109 13750.0816 14099.5183 158.7701 -235530.1235 9344.5846 89.6573 0.0000 29374.5959 -166200.0049 168.8162 -195574.6008 -165997.0275 168.9988 -175.3479 -142.3383 750434.1227 13.9293 13.9292 PRESSURE: 68120 -108.738 21.7582 -16.0188 -28.3234 -13.9502 -12.9211 -46.2404 56.3682 -402.059 GPRESSURE: 68120 -124.558 83.013 37.7967 -22.1803 -10.895 22.6569 -72.3056 -0.986403 -301.551 PRESSAVG: 68120 9.68537 -127.053 -9.22425 -138.669 26.5001 -77.1673 -13.5861 -12.4102 -14.8793 GPRESSAVG: 68120 12.0061 -134.157 -6.18869 -129.565 21.9617 -75.5468 -23.9903 -7.77199 -13.6482 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 68120 CPU: 410.025, 0.00573112/step Wall: 410.025, 0.00573112/step, 0.000445754 hours remaining, 245.269531 MB of memory in use. ENERGY: 68120 2498.5292 13653.8950 14077.8314 152.8468 -235406.1169 9240.0449 93.3510 0.0000 29449.6437 -166239.9749 169.2475 -195689.6186 -166025.7960 169.1686 -174.9158 -145.6678 750791.4598 7.1021 6.7732 PRESSURE: 68160 -134.808 -85.9848 -29.0638 -141.815 -199.756 -96.8129 -64.7197 -44.5055 -114.567 GPRESSURE: 68160 -72.3723 39.5352 -46.1015 -140.198 -119.84 -129.213 -114.549 -39.3959 -157.39 PRESSAVG: 68160 33.6873 46.0037 -52.4334 -11.8225 -35.9098 -60.8795 -94.8649 -6.65484 29.8695 GPRESSAVG: 68160 29.7441 44.9205 -56.4362 -18.6944 -30.2153 -72.2213 -84.3813 -2.03639 28.8974 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 68160 CPU: 410.254, 0.00572154/step Wall: 410.254, 0.00572154/step, 0.000381436 hours remaining, 245.269531 MB of memory in use. ENERGY: 68160 2435.2318 13676.8029 14051.1668 161.6549 -235316.9589 9154.0063 90.3156 0.0000 29507.8333 -166239.9473 169.5819 -195747.7806 -166036.7106 169.0753 -149.7103 -116.5340 751098.5345 9.2157 9.4754 LDB: ============= START OF LOAD BALANCING ============== 422.886 LDB: ============== END OF LOAD BALANCING =============== 422.886 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 422.887 PRESSURE: 68200 -90.9233 15.7856 94.9042 -4.94829 -166.439 -58.3429 30.4715 -17.8453 -24.9231 GPRESSURE: 68200 -48.1322 -0.0293106 107.051 -137.541 -124.072 -98.7193 36.4584 32.5908 -20.3819 PRESSAVG: 68200 5.15067 1.5255 -17.2202 -36.4491 -19.5227 -58.4514 -65.4061 -13.787 -39.8045 GPRESSAVG: 68200 7.22773 10.6053 -18.7654 -32.8302 -22.9483 -49.2374 -73.9781 -27.7817 -39.0501 TIMING: 68200 CPU: 410.486, 0.00581335/step Wall: 410.486, 0.00581335/step, 0.000322964 hours remaining, 244.480469 MB of memory in use. ENERGY: 68200 2445.6665 13676.2246 14071.7542 168.0172 -235570.3695 9547.0574 84.4401 0.0000 29341.7894 -166235.4200 168.6277 -195577.2094 -166026.1111 169.2387 -94.0951 -64.1955 750110.5387 -18.0588 -18.2569 PRESSURE: 68240 47.6344 -201.171 -131.217 -180.128 -43.3313 -51.5291 -224.757 1.86288 -112.574 GPRESSURE: 68240 55.8466 -177.051 -80.7373 -153.786 57.9485 -24.4096 -248.093 57.4319 -117.191 PRESSAVG: 68240 -17.1525 -19.4889 24.2253 -17.3639 57.1849 -32.8052 -56.8385 20.7183 24.0839 GPRESSAVG: 68240 -18.6949 -22.3441 34.6554 -17.1735 60.0641 -29.5202 -51.5894 23.9162 24.0541 TIMING: 68240 CPU: 410.716, 0.00574723/step Wall: 410.716, 0.00574723/step, 0.000255432 hours remaining, 244.480469 MB of memory in use. ENERGY: 68240 2421.5002 13669.1115 14089.4306 167.6931 -235287.7387 9165.8734 89.9083 0.0000 29454.0896 -166230.1321 169.2731 -195684.2216 -166022.3501 168.9969 -36.0904 -1.1321 750100.9774 21.3721 21.8078 PRESSURE: 68280 147.279 143.9 142.641 182.71 -35.3046 107.332 47.6346 153.143 -132.469 GPRESSURE: 68280 144.414 10.104 198.179 129.621 24.0718 105.502 59.4963 84.4437 -93.704 PRESSAVG: 68280 4.59707 -73.8626 65.9257 -44.8618 24.1608 58.6711 -29.8793 105.781 -2.7612 GPRESSAVG: 68280 11.6218 -84.6735 57.1648 -48.6699 20.351 51.3903 -27.1786 105.952 -6.65662 TIMING: 68280 CPU: 410.946, 0.0057487/step Wall: 410.946, 0.0057487/step, 0.000191623 hours remaining, 244.480469 MB of memory in use. ENERGY: 68280 2438.9898 13664.5940 14058.7567 167.1896 -235421.8501 9363.9759 90.4851 0.0000 29552.6824 -166085.1766 169.8397 -195637.8590 -165872.8565 169.7320 -6.8316 24.9272 750092.9933 8.6656 8.4388 LDB: ============= START OF LOAD BALANCING ============== 423.465 LDB: Largest compute 2321 load 0.065266 is 18.0% of average load 0.361673 LDB: Average compute 0.009985 is 2.8% of average load 0.361673 LDB: TIME 423.466 LOAD: AVG 0.361673 MAX 0.403489 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 None MEM: 244.48 MB LDB: TIME 423.466 LOAD: AVG 0.361673 MAX 0.403489 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 244.543 MB LDB: TIME 423.467 LOAD: AVG 0.361673 MAX 0.403489 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 244.543 MB LDB: ============== END OF LOAD BALANCING =============== 423.468 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 423.471 PRESSURE: 68320 -278.216 -4.21324 -26.1031 29.5433 47.1218 81.0013 -65.9902 70.3688 48.989 GPRESSURE: 68320 -193.585 100.791 1.7475 -11.5717 78.3792 84.401 -78.9308 132.531 29.6559 PRESSAVG: 68320 -29.2032 2.62537 69.2544 46.2616 76.3735 72.0162 -0.867296 88.9624 -12.5805 GPRESSAVG: 68320 -32.8335 8.68005 73.2651 47.9084 78.1122 73.8438 -3.11863 98.6556 -10.7313 TIMING: 68320 CPU: 411.185, 0.00597166/step Wall: 411.185, 0.00597165/step, 0.000132703 hours remaining, 244.871094 MB of memory in use. ENERGY: 68320 2456.8776 13763.0144 14079.8960 150.0469 -235261.7423 9225.3490 86.1248 0.0000 29514.7813 -165985.6522 169.6219 -195500.4335 -165771.2121 169.4213 -60.7019 -28.5165 750060.0602 11.5299 11.5158 PRESSURE: 68360 -42.3818 26.8746 52.9499 31.9507 -131.65 75.8817 26.9402 79.6346 -69.8342 GPRESSURE: 68360 -13.8093 -12.4855 34.2124 -61.3676 -138.943 35.6071 -7.68451 50.0249 1.57135 PRESSAVG: 68360 17.92 -55.206 53.303 -35.1957 104.257 88.0029 24.827 76.4548 19.6451 GPRESSAVG: 68360 17.659 -48.999 52.6821 -36.5365 100.772 89.4874 18.6193 63.6703 22.2026 TIMING: 68360 CPU: 411.416, 0.00577092/step Wall: 411.416, 0.00577093/step, 6.41214e-05 hours remaining, 244.906250 MB of memory in use. ENERGY: 68360 2426.9890 13741.6687 14040.8553 144.8011 -235276.4909 9227.8764 90.6550 0.0000 29602.9636 -166000.6818 170.1286 -195603.6454 -165788.8912 169.6221 -81.2887 -50.3937 749268.3236 47.2741 46.8778 PRESSURE: 68400 82.4376 -90.8409 11.3585 -123.382 -211.623 61.2207 -43.4928 104.979 -126.932 GPRESSURE: 68400 116.857 -21.2903 9.18131 -36.6643 -136.272 80.1168 -32.8587 44.1814 -129.347 PRESSAVG: 68400 -51.1287 -49.4014 -7.16768 -64.0138 34.3934 2.55387 -46.2825 31.8975 -17.1488 GPRESSAVG: 68400 -46.4766 -54.0127 -6.89014 -62.2687 37.1462 5.57083 -44.7325 40.3776 -22.8283 TIMING: 68400 CPU: 411.644, 0.00569987/step Wall: 411.644, 0.00569987/step, 0 hours remaining, 244.906250 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: 68400 2432.5961 13685.7753 14051.1403 171.3202 -234697.3550 8831.5818 90.1855 0.0000 29442.9122 -165991.8437 169.2088 -195434.7559 -165786.2616 169.7424 -85.3723 -49.5872 750055.7123 -11.2947 -10.7196 TCL: Setting parameter langevintemp to 173 TCL: Setting parameter langevinpistontemp to 173 TCL: Running for 600 steps PRESSURE: 68400 81.7039 -89.1303 11.4181 -121.671 -212.995 58.9243 -43.433 102.682 -128.194 GPRESSURE: 68400 116.342 -21.331 9.10364 -36.705 -136.415 80.0478 -32.9361 44.1123 -129.224 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 68400 2432.5961 13685.7753 14051.1403 171.3202 -234697.3552 8831.5818 90.1855 0.0000 29442.1476 -165992.6085 169.2044 -195434.7561 -165785.6972 169.2044 -86.4953 -49.7657 750055.7123 -86.4953 -49.7657 PRESSURE: 68440 -280.28 162.938 229.641 115.481 160.75 -173.296 181.235 -142.196 -237.706 GPRESSURE: 68440 -240.594 188.253 196.977 -8.46062 197.496 -236.586 172.241 -134.195 -210.187 PRESSAVG: 68440 22.1522 40.1331 32.4362 -1.12814 -12.2686 -19.6786 -14.1506 20.8036 25.6591 GPRESSAVG: 68440 19.0425 38.8328 25.9655 0.808459 -13.3899 -24.4003 -10.3425 20.4938 29.8788 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 68440 CPU: 411.886, 0.00574253/step Wall: 411.886, 0.00574253/step, 0.000893282 hours remaining, 244.906250 MB of memory in use. ENERGY: 68440 2449.7555 13661.6512 14042.9629 145.1268 -234972.0019 9111.7927 91.9416 0.0000 29496.8568 -165971.9142 169.5188 -195468.7710 -165762.8520 169.6014 -119.0785 -84.4283 749371.9703 11.8476 11.8438 PRESSURE: 68480 129.307 110.7 100.766 109.627 -365.595 38.933 61.6167 38.5205 191.211 GPRESSURE: 68480 121.929 152.057 143.789 121.33 -293.274 34.8817 103.438 89.5557 222.309 PRESSAVG: 68480 -31.5817 -44.3776 114.553 -65.8733 20.2911 -114.894 73.6129 -100.849 34.6965 GPRESSAVG: 68480 -31.0205 -38.1722 122.53 -70.569 22.3946 -115.853 69.594 -93.7178 33.1861 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 68480 CPU: 412.116, 0.0057582/step Wall: 412.116, 0.0057582/step, 0.00083174 hours remaining, 244.906250 MB of memory in use. ENERGY: 68480 2420.7735 13678.2609 14023.3155 153.2528 -235298.4745 9383.7189 88.9319 0.0000 29599.1882 -165951.0328 170.1069 -195550.2210 -165739.3014 169.9752 -15.0256 16.9881 749731.9243 7.8020 8.1867 PRESSURE: 68520 -47.0922 -53.3553 -59.1266 -56.8252 -163.955 100.976 -90.0262 140.138 -354.354 GPRESSURE: 68520 7.67378 -98.9512 -61.0891 -54.4343 -173.928 84.1938 -82.8647 108.127 -299.139 PRESSAVG: 68520 94.013 15.0418 80.8075 14.6297 -66.0186 120.696 33.1239 139.848 13.434 GPRESSAVG: 68520 93.9877 8.78945 79.8296 16.4923 -65.8515 116.241 35.7093 136.735 13.1628 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 68520 CPU: 412.345, 0.00572195/step Wall: 412.345, 0.00572195/step, 0.000762927 hours remaining, 245.070312 MB of memory in use. ENERGY: 68520 2433.2157 13662.4781 14055.0107 156.4416 -234950.8583 9090.5891 86.9891 0.0000 29568.2619 -165897.8721 169.9292 -195466.1340 -165688.6703 170.2584 -188.4671 -155.1312 750390.7181 13.8095 13.7663 PRESSURE: 68560 -256.316 -39.7462 76.1468 -56.3399 -567.905 -156.988 43.595 -106.498 58.8909 GPRESSURE: 68560 -234.958 -85.5614 120.966 -70.2188 -464.975 -77.8006 -13.6898 -89.6852 39.6649 PRESSAVG: 68560 83.9605 5.2807 13.1617 -0.735181 -92.8335 35.7059 -17.5878 87.3737 9.36209 GPRESSAVG: 68560 85.1503 7.79051 11.5581 -0.426135 -90.9779 39.7938 -26.583 82.9586 6.77571 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 68560 CPU: 412.574, 0.00572743/step Wall: 412.574, 0.00572743/step, 0.000700019 hours remaining, 245.070312 MB of memory in use. ENERGY: 68560 2463.4377 13669.7164 14070.5744 144.2421 -234858.8723 9091.1855 85.4805 0.0000 29576.7520 -165757.4837 169.9780 -195334.2357 -165539.5342 169.8955 -255.1099 -220.0894 750673.6559 0.1631 0.3160 PRESSURE: 68600 113.398 -35.5426 -2.2202 -76.955 14.2962 46.7394 -56.9464 110.08 -256.422 GPRESSURE: 68600 188.763 -28.0637 -8.53052 -29.495 14.2583 116.776 -5.78569 27.561 -218.276 PRESSAVG: 68600 66.2274 -42.4862 23.4829 -71.9738 -129.144 7.33908 -14.4372 63.02 -29.7051 GPRESSAVG: 68600 62.5789 -39.2427 22.8542 -74.1909 -131.874 8.42183 -1.74496 61.2074 -24.3881 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 68600 CPU: 412.806, 0.00579809/step Wall: 412.806, 0.0057981/step, 0.000644233 hours remaining, 245.070312 MB of memory in use. ENERGY: 68600 2460.5415 13703.3465 14091.2874 161.4150 -235338.8210 9340.0531 89.3592 0.0000 29819.9142 -165672.9040 171.3755 -195492.8182 -165461.9785 170.1733 -42.9094 -5.0850 750196.5309 -30.8739 -31.2278 PRESSURE: 68640 47.358 137.87 -20.5253 93.1754 362.353 -147.779 -93.7235 -116.773 500.903 GPRESSURE: 68640 69.8413 83.7952 -12.0252 41.7198 419.452 -170.415 -3.16258 -95.0093 505.778 PRESSAVG: 68640 -59.7695 -59.7184 5.11033 -99.9833 80.5087 58.2526 -59.23 109 66.3089 GPRESSAVG: 68640 -59.8776 -62.0879 2.82657 -100.179 81.693 56.2368 -63.5592 109.852 64.3825 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 68640 CPU: 413.038, 0.00580397/step Wall: 413.038, 0.00580396/step, 0.000580396 hours remaining, 245.070312 MB of memory in use. ENERGY: 68640 2425.0758 13624.9332 14070.1529 159.6506 -235318.2109 9428.0802 93.5829 0.0000 29807.0747 -165709.6605 171.3017 -195516.7352 -165502.2262 170.7338 303.5380 331.6904 750372.1381 29.0160 28.7326 PRESSURE: 68680 -133.659 -152.735 -47.9197 -198.085 113.514 130.789 -98.8211 106.439 147.568 GPRESSURE: 68680 -27.5849 -83.3779 26.0151 -146.094 69.4771 177.26 -114.888 83.8707 193.709 PRESSAVG: 68680 -19.8621 39.3114 30.7871 -10.5039 62.1457 116.09 -37.5943 120.486 -18.115 GPRESSAVG: 68680 -20.5804 41.6686 33.3951 -14.2289 62.1159 120.257 -38.0912 117.738 -16.2398 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 68680 CPU: 413.273, 0.00586617/step Wall: 413.273, 0.00586617/step, 0.000521437 hours remaining, 245.070312 MB of memory in use. ENERGY: 68680 2475.3717 13737.9348 14040.0846 151.9083 -235130.6211 9328.7481 91.2048 0.0000 29631.2383 -165674.1304 170.2911 -195305.3688 -165468.1225 170.7141 42.4744 78.5338 750110.9755 8.0562 8.4319 PRESSURE: 68720 230.519 -36.8828 -1.17652 -81.7809 170.944 -100.521 -15.2243 -143.107 80.0507 GPRESSURE: 68720 261.031 -33.1274 31.4983 -167.258 204.148 -100.282 -117.518 -52.1465 102.216 PRESSAVG: 68720 -51.103 -45.6331 58.1064 -90.6071 33.1983 55.9582 38.6392 19.9125 -2.64941 GPRESSAVG: 68720 -45.8569 -47.0922 63.064 -86.646 29.6945 49.7437 35.5497 27.0387 -4.65198 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 68720 CPU: 413.502, 0.00572948/step Wall: 413.502, 0.00572948/step, 0.000445626 hours remaining, 245.070312 MB of memory in use. ENERGY: 68720 2441.2767 13829.4388 14055.8137 158.7101 -235139.6921 9448.2353 85.6191 0.0000 29460.8299 -165659.7684 169.3118 -195120.5983 -165450.1973 170.4589 160.5045 189.1314 749769.4609 -6.8513 -6.9381 PRESSURE: 68760 -19.0924 158.908 222.945 133.648 -195.721 296.483 201.514 276.947 -213.274 GPRESSURE: 68760 35.2849 111.442 151.336 197.964 -210.161 211.814 190.52 164.609 -132.801 PRESSAVG: 68760 14.1577 31.0711 43.3559 -2.31119 -87.9527 29.322 21.8296 -16.1126 -11.0089 GPRESSAVG: 68760 7.53313 36.6416 36.0878 -0.594564 -85.045 34.1487 22.4681 -21.4779 -6.61694 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 68760 CPU: 413.733, 0.00576718/step Wall: 413.733, 0.00576717/step, 0.000384478 hours remaining, 245.070312 MB of memory in use. ENERGY: 68760 2466.5325 13602.1956 14086.7935 156.4410 -235005.3880 9208.9755 89.6773 0.0000 29760.9761 -165633.7963 171.0367 -195394.7724 -165428.9650 170.6947 -142.6958 -102.5589 751027.3428 -28.2680 -28.0429 PRESSURE: 68800 -186.415 -75.7829 -40.9384 -84.7087 -277.574 -182.305 -41.3347 -139.968 -408.271 GPRESSURE: 68800 -151.509 -96.698 -99.4196 -102.918 -251.177 -180.646 -14.0754 -129.993 -392.974 PRESSAVG: 68800 -36.1577 65.495 5.2115 48.5241 12.7171 -82.2191 -10.1456 -51.6133 -20.1249 GPRESSAVG: 68800 -29.1406 52.4879 5.57066 49.1843 9.81914 -85.6434 -8.45469 -48.8641 -25.5951 TIMING: 68800 CPU: 413.959, 0.00566246/step Wall: 413.959, 0.00566246/step, 0.000314581 hours remaining, 245.230469 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: 68800 2437.1149 13769.4860 14078.8953 163.8293 -234748.8631 8881.2372 95.0429 0.0000 29685.5638 -165637.6937 170.6033 -195323.2575 -165430.1617 170.9180 -290.7532 -265.2204 752090.8427 -14.5219 -14.9722 PRESSURE: 68840 -341.036 -1.07261 117.303 14.4881 -446.973 87.0428 155.212 145.215 -492.83 GPRESSURE: 68840 -271.233 -14.1213 130.45 14.1331 -471.8 47.9586 231.181 170.559 -427.274 PRESSAVG: 68840 23.3311 0.564515 -25.7734 5.88616 -59.4928 -49.0237 -7.22333 5.34768 -3.39904 GPRESSAVG: 68840 21.9766 0.310358 -22.0427 8.93114 -57.1367 -40.7826 -7.75261 -2.08058 -3.14382 TIMING: 68840 CPU: 414.186, 0.00568271/step Wall: 414.186, 0.00568271/step, 0.000252565 hours remaining, 245.230469 MB of memory in use. ENERGY: 68840 2412.8823 13805.4155 14099.4035 157.2802 -234792.6096 8914.7630 93.8352 0.0000 29647.3618 -165661.6679 170.3838 -195309.0297 -165452.0170 170.5040 -426.9462 -390.1024 751640.2485 -13.1869 -12.7680 PRESSURE: 68880 -115.962 2.76051 -229.554 17.6317 -115.722 53.2789 -198.359 74.9684 -47.4974 GPRESSURE: 68880 -103.082 -37.6318 -208.08 4.89523 -28.5144 78.4925 -170.653 74.4468 -64.6015 PRESSAVG: 68880 -17.8385 64.117 -138.033 78.6473 40.4314 2.47145 -96.6242 30.453 -0.232157 GPRESSAVG: 68880 -19.3368 65.7457 -137.035 67.3895 37.1131 -3.57337 -87.852 32.0868 4.03159 TIMING: 68880 CPU: 414.414, 0.00567962/step Wall: 414.414, 0.00567962/step, 0.000189321 hours remaining, 245.191406 MB of memory in use. ENERGY: 68880 2482.0397 13703.7149 14074.0044 160.6897 -235163.4089 9283.6041 90.3142 0.0000 29694.0165 -165675.0254 170.6519 -195369.0420 -165460.2371 170.7121 -93.0605 -65.3995 750404.1231 7.4536 7.2693 PRESSURE: 68920 47.3226 -254.809 85.2228 -180.359 -92.0898 97.9333 57.2268 107.633 -359.486 GPRESSURE: 68920 177.039 -264.345 39.7737 -112.782 -85.597 75.4574 108.887 146.18 -384.627 PRESSAVG: 68920 44.1356 -58.0659 -8.35874 -19.145 -17.3306 14.6756 -14.3991 41.0598 -9.62603 GPRESSAVG: 68920 47.6412 -51.5182 -4.71645 -12.0477 -12.1396 15.8308 -24.6448 44.9436 -17.5142 TIMING: 68920 CPU: 414.642, 0.00570768/step Wall: 414.642, 0.00570768/step, 0.000126837 hours remaining, 245.191406 MB of memory in use. ENERGY: 68920 2486.3271 13642.8632 14089.6414 161.5642 -235292.8822 9413.3065 93.1737 0.0000 29759.6356 -165646.3704 171.0290 -195406.0061 -165435.2333 170.8640 -134.7510 -97.7283 749220.5160 5.7263 5.9958 PRESSURE: 68960 -23.1846 3.33099 -106.631 87.3821 -398.681 14.3192 -179.725 -40.0826 -231.145 GPRESSURE: 68960 -39.885 41.8454 -105.996 16.4045 -316.649 25.9928 -129.137 -41.9904 -198.716 PRESSAVG: 68960 50.8079 -37.2757 14.0631 48.5105 -63.6453 91.018 -39.0164 55.1877 29.1112 GPRESSAVG: 68960 46.3278 -38.7749 8.80392 41.0061 -63.2029 88.0854 -39.2618 58.6875 32.2867 TIMING: 68960 CPU: 414.868, 0.00565192/step Wall: 414.868, 0.00565192/step, 6.27991e-05 hours remaining, 245.191406 MB of memory in use. ENERGY: 68960 2453.3569 13714.4367 14089.2955 159.0304 -234925.3302 9096.1710 98.0633 0.0000 29675.5602 -165639.4162 170.5459 -195314.9764 -165421.6735 170.5354 -217.6701 -185.0834 750556.9669 5.4246 5.1372 PRESSURE: 69000 -231.016 -69.147 27.7952 -20.4878 -204.834 69.2987 -50.0719 53.0159 213.008 GPRESSURE: 69000 -75.1912 -31.8656 44.1809 -59.7282 -208.662 29.3326 -10.2688 193.949 170.09 PRESSAVG: 69000 73.6677 -70.5753 -23.0873 -1.07358 -140.947 70.0229 -101.26 33.3792 -44.2608 GPRESSAVG: 69000 80.7785 -71.4292 -22.8181 9.43559 -145.188 73.6587 -101.242 30.4089 -45.9172 TIMING: 69000 CPU: 415.098, 0.00575369/step Wall: 415.098, 0.00575369/step, 0 hours remaining, 245.191406 MB of memory in use. ENERGY: 69000 2446.0613 13826.5890 14068.3677 166.1483 -235267.1568 9238.9125 90.8452 0.0000 29787.4684 -165642.7643 171.1890 -195430.2327 -165430.7038 170.9167 -74.2807 -37.9213 749457.5122 -37.1800 -36.7757 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 69000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 69000 WRITING COORDINATES TO RESTART FILE AT STEP 69000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 69000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 174 TCL: Setting parameter langevinpistontemp to 174 TCL: Running for 600 steps PRESSURE: 69000 -233.626 -69.9498 26.4327 -21.2908 -204.53 69.5006 -51.4345 53.218 214.546 GPRESSURE: 69000 -74.9029 -32.1027 43.9885 -59.9655 -208.697 29.248 -10.4612 193.865 169.9 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 69000 2446.0613 13826.5890 14068.3677 166.1483 -235267.1567 9238.9124 90.8452 0.0000 29786.7096 -165643.5231 171.1846 -195430.2327 -165432.2805 171.1846 -74.5367 -37.9002 749457.5122 -74.5367 -37.9002 PRESSURE: 69040 -53.2512 -17.5781 -115.335 2.22325 -67.2952 183.677 -137.907 204.553 468.873 GPRESSURE: 69040 -72.3807 -82.2697 -60.0162 98.3421 -14.9832 192.223 -122.846 216.128 533.291 PRESSAVG: 69040 13.4025 -56.1204 4.86244 -25.4667 39.2336 0.0424181 -38.3303 5.03532 4.95582 GPRESSAVG: 69040 5.02323 -56.5368 5.26865 -36.231 38.7733 -4.5812 -33.3495 5.03146 14.1288 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69040 CPU: 415.479, 0.00563274/step Wall: 415.479, 0.00563274/step, 0.000876204 hours remaining, 245.191406 MB of memory in use. ENERGY: 69040 2424.9322 13829.6196 14084.1080 157.0149 -234946.8565 9091.6003 92.9058 0.0000 29639.7531 -165626.9225 170.3401 -195266.6756 -165414.6568 170.7415 116.1089 148.6424 750028.5116 19.1973 19.3085 PRESSURE: 69080 268.553 -149.931 -76.7803 -161.189 219.908 -79.0229 -98.8151 -2.76526 320.551 GPRESSURE: 69080 304.54 -99.9652 -78.3887 -174.047 322.069 -151.422 -66.8312 41.9226 295.972 PRESSAVG: 69080 13.1074 -67.7217 23.1103 -63.8387 37.8891 26.154 -1.10768 80.6682 -23.242 GPRESSAVG: 69080 15.7782 -67.0721 20.4409 -53.3581 45.9735 25.0913 -2.14558 83.7617 -33.0592 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69080 CPU: 415.708, 0.00573054/step Wall: 415.708, 0.00573054/step, 0.000827745 hours remaining, 245.191406 MB of memory in use. ENERGY: 69080 2501.2375 13697.7775 14093.1138 164.0482 -235218.4289 9357.2611 93.5193 0.0000 29703.9936 -165607.4780 170.7093 -195311.4715 -165400.9873 170.5652 269.6709 307.5271 749593.7452 9.2515 9.5642 PRESSURE: 69120 60.4283 -88.029 191.122 -133.016 112.82 -3.49125 171.849 48.6799 46.2099 GPRESSURE: 69120 112.921 -37.7592 221.879 -151.426 148.572 -79.6185 102.731 38.5631 59.3606 PRESSAVG: 69120 26.0484 -115.324 20.7009 -142.872 38.1803 -20.7886 7.67845 36.6507 43.6147 GPRESSAVG: 69120 27.7471 -112.822 23.9884 -146.233 33.337 -20.6095 2.61378 32.0239 46.9195 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69120 CPU: 415.938, 0.00573986/step Wall: 415.938, 0.00573986/step, 0.000765315 hours remaining, 245.191406 MB of memory in use. ENERGY: 69120 2400.1083 13860.4987 14066.9783 159.7521 -235119.6801 9288.9028 86.8067 0.0000 29664.6055 -165592.0277 170.4829 -195256.6331 -165380.3486 170.6028 73.1527 106.9512 749487.4706 35.9478 36.0012 PRESSURE: 69160 64.9029 135.013 -170.766 103.558 -317.728 -45.1418 -157.753 17.3668 -18.78 GPRESSURE: 69160 71.5345 108.338 -131.01 64.556 -247.214 -70.2825 -106.591 79.6043 -4.96299 PRESSAVG: 69160 74.086 -29.6952 -28.8818 -73.0828 2.4416 -56.5882 -37.6854 8.50049 -11.8707 GPRESSAVG: 69160 75.6422 -32.8795 -30.368 -75.4251 2.42104 -58.1277 -34.0881 10.7597 -12.2439 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69160 CPU: 416.167, 0.00573547/step Wall: 416.167, 0.00573547/step, 0.000701001 hours remaining, 245.191406 MB of memory in use. ENERGY: 69160 2479.5500 13770.3749 14087.6583 170.1760 -235231.0315 9305.5267 90.0496 0.0000 29709.5252 -165618.1707 170.7410 -195327.6959 -165404.7637 171.0066 -90.5351 -60.2143 750353.7100 21.5523 21.9398 PRESSURE: 69200 -363.604 -24.6898 -148.286 -31.2778 -323.577 188.955 -138.346 213.429 -90.1211 GPRESSURE: 69200 -237.781 -34.7422 -125.015 -6.15984 -286.355 206.613 -156.282 148.133 -163.958 PRESSAVG: 69200 -15.9827 -20.213 -43.5544 -36.0923 -105.998 51.2064 -29.452 95.8497 15.0083 GPRESSAVG: 69200 -15.3485 -19.2797 -44.3402 -32.118 -109.916 57.3572 -36.2711 89.0428 18.302 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69200 CPU: 416.397, 0.00574232/step Wall: 416.397, 0.00574233/step, 0.000638037 hours remaining, 245.191406 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: 69200 2485.5165 13756.4090 14053.3491 147.0492 -234899.4393 9002.4563 86.0853 0.0000 29764.8167 -165603.7573 171.0588 -195368.5740 -165399.7741 170.7220 -259.1007 -229.3646 751278.5077 -35.6574 -35.6541 PRESSURE: 69240 -142.978 92.9083 -94.5096 91.626 -471.238 157.823 -109.508 121.811 -324.199 GPRESSURE: 69240 -143.576 58.706 -70.9194 12.4144 -426.055 173.61 -72.6219 165.246 -276.788 PRESSAVG: 69240 -39.5621 -11.4042 -6.56676 -12.5517 29.3206 80.8177 -12.5832 71.577 -54.9804 GPRESSAVG: 69240 -45.7292 -16.875 -13.0266 -21.3996 33.3011 79.2843 -3.84218 72.2245 -52.3648 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69240 CPU: 416.626, 0.00572772/step Wall: 416.626, 0.00572772/step, 0.000572772 hours remaining, 245.152344 MB of memory in use. ENERGY: 69240 2443.6459 13685.2332 14037.1208 165.1689 -235024.5608 9271.0727 82.1868 0.0000 29721.3431 -165618.7894 170.8090 -195340.1325 -165406.6060 170.5143 -312.8050 -282.1398 751333.5614 -21.7407 -21.5976 PRESSURE: 69280 -98.5381 97.2936 28.8764 86.1933 31.0618 319.919 34.9775 274.333 -591.587 GPRESSURE: 69280 -24.5846 129.738 80.4982 113.366 19.8299 263.834 -11.3286 275.056 -540.457 PRESSAVG: 69280 10.0449 -19.0342 -97.6762 -28.6826 -3.88598 155.989 -98.0297 103.231 22.4537 GPRESSAVG: 69280 15.7597 -16.7374 -90.9131 -20.1412 -3.8833 153.525 -101.466 105.09 16.1129 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69280 CPU: 416.853, 0.00569185/step Wall: 416.853, 0.00569186/step, 0.000505943 hours remaining, 245.152344 MB of memory in use. ENERGY: 69280 2444.3250 13747.5507 14098.1231 152.8696 -235175.5058 9381.1771 85.7211 0.0000 29652.9942 -165612.7450 170.4162 -195265.7392 -165401.6520 170.4692 -219.6876 -181.7373 750358.5852 9.5375 9.3297 PRESSURE: 69320 -333.465 -154.644 -62.9663 -160.3 -240.494 24.0663 -82.6584 23.2496 -113.399 GPRESSURE: 69320 -296.519 -48.346 -35.1997 -203.08 -206.804 0.907929 -73.1362 -25.5509 -76.063 PRESSAVG: 69320 -53.1312 -11.8862 -32.3182 -18.9117 53.7514 66.202 -31.7714 35.9107 9.27792 GPRESSAVG: 69320 -54.6341 -5.82812 -39.3636 -28.4853 50.3629 71.3045 -30.0581 34.7026 12.8554 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69320 CPU: 417.08, 0.00566426/step Wall: 417.08, 0.00566426/step, 0.000440553 hours remaining, 245.191406 MB of memory in use. ENERGY: 69320 2447.0052 13627.9501 14085.2733 168.5529 -235015.9943 9237.6673 83.6443 0.0000 29776.8623 -165589.0388 171.1280 -195365.9012 -165367.9790 170.7309 -229.1193 -193.1286 751630.3579 3.2994 2.8614 PRESSURE: 69360 -229.095 23.2983 120.966 18.6272 -370.386 -0.752219 71.0755 1.05295 -68.7149 GPRESSURE: 69360 -148.552 7.46909 127.5 -9.36335 -339.628 -68.2506 9.77158 36.6147 -74.1344 PRESSAVG: 69360 6.37832 2.58984 -53.0986 0.527413 -47.2087 61.3366 -94.1063 64.9002 -20.9813 GPRESSAVG: 69360 5.11446 3.08489 -41.9211 5.82999 -46.808 60.5884 -101.121 72.8047 -20.5115 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69360 CPU: 417.305, 0.00562749/step Wall: 417.305, 0.00562749/step, 0.000375166 hours remaining, 245.230469 MB of memory in use. ENERGY: 69360 2481.1563 13677.4885 14060.1262 171.5087 -234790.4622 9025.5285 87.1051 0.0000 29763.6093 -165523.9396 171.0519 -195287.5490 -165316.2296 171.1678 -222.7323 -187.4382 752052.8869 -20.6039 -20.7350 PRESSURE: 69400 -161.396 -76.3509 -102.547 -62.1724 -152.214 -20.4285 -200.415 40.5682 -155.92 GPRESSURE: 69400 -169.322 -127.7 -59.172 -103.273 -46.4508 -27.5603 -136.017 146.581 -152.433 PRESSAVG: 69400 -94.3218 -16.7529 99.6647 -13.0163 74.2129 -37.5577 17.0089 -9.15499 -46.0813 GPRESSAVG: 69400 -96.9583 -23.1429 90.6062 -15.7467 76.3651 -39.078 28.2947 -7.84532 -44.3854 TIMING: 69400 CPU: 417.532, 0.00566648/step Wall: 417.532, 0.00566648/step, 0.000314804 hours remaining, 245.148438 MB of memory in use. ENERGY: 69400 2458.8782 13645.2722 14102.1971 166.0592 -234981.2216 9245.9528 87.0338 0.0000 29789.7360 -165486.0923 171.2020 -195275.8283 -165270.6612 171.1049 -156.5099 -122.7354 750770.4332 -22.0634 -21.6595 PRESSURE: 69440 24.8898 -27.3243 116.729 -21.3919 253.308 -27.3612 76.0026 54.3152 -13.5663 GPRESSURE: 69440 36.9371 -56.8217 90.9544 -30.6478 284.644 19.2467 -0.678717 -80.9727 34.2087 PRESSAVG: 69440 -0.629065 -76.0915 -0.525487 -68.6459 20.4173 -57.4852 -63.0947 19.4061 -4.23221 GPRESSAVG: 69440 2.55884 -76.9912 1.35619 -61.9241 21.6966 -56.4482 -73.5875 12.5975 -9.55807 TIMING: 69440 CPU: 417.76, 0.0057029/step Wall: 417.76, 0.00570289/step, 0.000253462 hours remaining, 245.148438 MB of memory in use. ENERGY: 69440 2418.8655 13734.1319 14083.4982 162.9942 -235024.4798 9300.7542 85.5833 0.0000 29777.2572 -165461.3952 171.1303 -195238.6525 -165246.0329 170.8250 88.2106 118.5967 750441.2610 5.1853 4.8991 PRESSURE: 69480 -62.2345 38.2875 133.915 19.012 191.86 2.96256 65.4611 86.9581 -9.90725 GPRESSURE: 69480 -25.9788 52.8378 247.134 70.7135 192.218 26.558 -27.6756 94.4809 67.8957 PRESSAVG: 69480 -4.86223 12.608 19.5859 7.16269 55.2177 -109.62 -26.5668 -24.3358 -2.66906 GPRESSAVG: 69480 -10.4174 13.2291 18.2201 4.71246 57.248 -112.263 -25.2045 -28.4945 2.14205 TIMING: 69480 CPU: 417.987, 0.00568267/step Wall: 417.987, 0.00568267/step, 0.000189422 hours remaining, 245.148438 MB of memory in use. ENERGY: 69480 2500.5659 13683.6673 14095.4877 144.6081 -234924.4548 9098.0537 89.3510 0.0000 29873.8585 -165438.8627 171.6855 -195312.7212 -165227.6758 171.0302 39.9061 78.0449 749959.9901 15.8955 16.3242 PRESSURE: 69520 29.1827 -51.0414 83.4064 -80.8048 178.35 -246.363 -45.4195 -160.019 97.8628 GPRESSURE: 69520 56.9683 -61.2557 51.3329 -124.12 199.239 -224.017 -50.0737 -34.6536 147.112 PRESSAVG: 69520 -16.6622 -18.9726 28.4495 -42.6888 43.3583 -39.017 -78.3165 52.5493 16.6809 GPRESSAVG: 69520 -17.8306 -16.4708 30.7694 -41.8382 44.5092 -31.2833 -70.8258 60.4755 15.6965 TIMING: 69520 CPU: 418.217, 0.00574769/step Wall: 418.217, 0.00574769/step, 0.000127727 hours remaining, 245.148438 MB of memory in use. ENERGY: 69520 2413.5995 13757.9668 14090.9195 162.2544 -234965.0543 9232.0457 93.1543 0.0000 29784.0307 -165431.0835 171.1692 -195215.1142 -165214.8839 171.3064 101.7984 134.4400 749656.9983 14.4590 14.1250 PRESSURE: 69560 106.17 50.7964 -1.5838 17.7194 -255.46 141.65 -114.968 152.697 42.8499 GPRESSURE: 69560 109.508 42.9904 61.4609 92.5612 -183.65 178.556 -66.8731 97.8779 64.8415 PRESSAVG: 69560 -22.5478 35.2991 130.702 3.34326 -16.781 3.97367 5.65713 46.4053 26.649 GPRESSAVG: 69560 -19.0269 36.4198 133.125 5.36434 -16.8537 0.698732 -1.55965 46.1042 23.3075 TIMING: 69560 CPU: 418.448, 0.00577682/step Wall: 418.448, 0.00577682/step, 6.41869e-05 hours remaining, 245.109375 MB of memory in use. ENERGY: 69560 2421.6787 13707.0400 14037.2634 165.0169 -234712.6306 8986.3160 94.1610 0.0000 29926.3854 -165374.7691 171.9873 -195301.1545 -165158.5992 171.2736 -35.4801 -3.1003 750493.8359 -4.2266 -4.1910 PRESSURE: 69600 -81.277 44.166 112.69 4.68689 26.5201 36.6276 57.4034 6.18129 117.728 GPRESSURE: 69600 -66.0406 80.898 130.32 -27.5296 72.1585 66.8692 -93.795 11.12 154.012 PRESSAVG: 69600 -20.2493 9.77859 98.6466 -27.5931 54.6091 -24.1229 8.02115 -28.0276 -42.1036 GPRESSAVG: 69600 -20.1952 7.8163 104.312 -32.969 53.3893 -25.218 4.12267 -28.5343 -40.8697 TIMING: 69600 CPU: 418.677, 0.00571036/step Wall: 418.677, 0.00571036/step, 0 hours remaining, 245.109375 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: 69600 2500.2200 13762.7964 14084.7588 160.3052 -235177.7925 9403.1672 85.5280 0.0000 29759.9056 -165421.1113 171.0306 -195181.0169 -165207.8873 171.3725 20.9905 53.3767 749993.9259 -2.5813 -2.5585 TCL: Setting parameter langevintemp to 175 TCL: Setting parameter langevinpistontemp to 175 TCL: Running for 600 steps PRESSURE: 69600 -79.2386 45.1362 114.942 5.65679 22.7395 36.685 59.6555 6.23859 118.284 GPRESSURE: 69600 -65.9523 80.9306 130.761 -27.4972 72.0713 66.6839 -93.3535 10.9346 154.265 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 69600 2500.2200 13762.7964 14084.7588 160.3052 -235177.7930 9403.1672 85.5280 0.0000 29759.1356 -165421.8817 171.0262 -195181.0173 -165210.8510 171.0262 20.5949 53.4612 749993.9259 20.5949 53.4612 PRESSURE: 69640 6.15653 91.5908 -43.6275 48.3358 112.736 53.1491 -39.2726 21.5101 -222.136 GPRESSURE: 69640 119.127 78.4154 -48.029 44.3218 143.52 112.215 22.1182 72.7376 -251.455 PRESSAVG: 69640 -50.7258 16.8185 -30.6674 -28.0096 86.1709 41.4495 -55.8177 0.110941 -9.65216 GPRESSAVG: 69640 -48.4393 18.0382 -41.604 -20.1587 84.1518 38.4593 -42.8794 -2.87459 -9.52075 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69640 CPU: 418.915, 0.00565593/step Wall: 418.915, 0.00565593/step, 0.000879812 hours remaining, 245.109375 MB of memory in use. ENERGY: 69640 2498.2263 13684.9989 14072.7764 157.9351 -235159.0147 9380.6783 89.3613 0.0000 29877.1366 -165397.9019 171.7043 -195275.0385 -165190.1741 171.4145 -34.4145 3.7306 750219.8694 8.5976 8.7306 PRESSURE: 69680 -94.3876 -44.9412 22.6479 -27.9622 -64.6109 -9.35308 77.9366 -44.5631 101.749 GPRESSURE: 69680 -61.7411 -24.5339 -11.201 -4.08535 -51.1409 -46.9034 5.87052 136.156 150.205 PRESSAVG: 69680 -7.07842 -10.6882 4.22517 -13.3491 -25.9693 79.9774 38.0931 48.0562 -11.8345 GPRESSAVG: 69680 -9.30503 -21.2488 0.930816 -10.0771 -27.1223 82.5983 34.1032 50.6871 -8.69161 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69680 CPU: 419.141, 0.00564467/step Wall: 419.141, 0.00564467/step, 0.000815341 hours remaining, 245.109375 MB of memory in use. ENERGY: 69680 2447.4270 13742.1304 14076.1225 162.3649 -234738.3528 9135.4499 89.7412 0.0000 29751.2344 -165333.8824 170.9808 -195085.1168 -165116.2155 171.0888 -19.0831 12.4410 750112.5549 -14.9607 -15.0397 PRESSURE: 69720 -48.2116 30.3541 -130.483 39.2692 84.2438 -39.6108 -78.6018 9.37824 33.4462 GPRESSURE: 69720 0.580851 34.0325 -95.806 13.7951 118.046 -81.8866 -127.514 -10.2782 43.6321 PRESSAVG: 69720 37.0831 7.13746 -63.1876 19.4175 58.4827 -31.2875 -6.57919 -24.3626 33.3478 GPRESSAVG: 69720 39.4922 21.2414 -58.4233 6.87784 58.0643 -25.5985 -12.644 -22.5026 30.1823 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69720 CPU: 419.367, 0.00566031/step Wall: 419.367, 0.00566031/step, 0.000754708 hours remaining, 245.109375 MB of memory in use. ENERGY: 69720 2462.0708 13809.9183 14034.0190 163.5697 -235012.4961 9278.4408 85.5148 0.0000 29872.5853 -165306.3776 171.6782 -195178.9628 -165089.7922 171.6509 23.1595 54.0862 749413.6365 42.9712 42.5796 PRESSURE: 69760 -311.124 -148.607 -68.7836 -155.087 -225.701 -140.028 -16.8259 -61.3983 32.0403 GPRESSURE: 69760 -307.761 -93.9257 -72.9131 -90.2132 -166.475 -188.53 22.1176 -82.3454 83.2139 PRESSAVG: 69760 -26.2042 -69.6691 -118.759 -64.4135 -18.4045 -38.3245 -75.2109 17.0732 8.20971 GPRESSAVG: 69760 -31.2926 -69.0779 -113.224 -67.2137 -17.7105 -50.9554 -66.7345 14.5911 13.4061 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69760 CPU: 419.595, 0.00569646/step Wall: 419.595, 0.00569646/step, 0.000696235 hours remaining, 245.109375 MB of memory in use. ENERGY: 69760 2460.0028 13773.1231 14026.6341 147.7080 -234681.5073 9091.7483 83.6839 0.0000 29794.1366 -165304.4706 171.2273 -195098.6072 -165097.6575 171.5374 -168.2616 -130.3407 750599.3050 -12.1330 -11.8657 PRESSURE: 69800 -35.1263 85.7717 47.044 45.8481 -88.9724 23.7769 67.6186 110.658 -7.63859 GPRESSURE: 69800 -4.84492 8.70259 -58.6817 -25.655 -3.71057 29.8301 18.7755 71.2758 -24.5694 PRESSAVG: 69800 -45.2258 -36.9507 -36.8899 -65.2859 33.7753 -90.2556 4.47636 9.60177 -14.0772 GPRESSAVG: 69800 -39.2684 -44.3233 -45.8342 -56.9049 34.1453 -89.2894 -0.430595 10.1067 -22.2465 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69800 CPU: 419.826, 0.00578019/step Wall: 419.826, 0.00578019/step, 0.000642243 hours remaining, 245.109375 MB of memory in use. ENERGY: 69800 2459.6349 13778.0655 14104.9002 149.4746 -234984.9547 9343.0650 85.2301 0.0000 29732.0952 -165332.4892 170.8708 -195064.5844 -165116.7362 171.3430 -43.9124 -11.0416 749828.9757 -8.5092 -9.1232 PRESSURE: 69840 -175.966 -56.7742 -51.2632 -76.7298 -150.159 -125.069 -56.8343 -40.3498 -211.674 GPRESSURE: 69840 -86.2748 -57.1687 29.2335 -18.7637 -157.065 -106.849 -58.4052 -61.2491 -178.765 PRESSAVG: 69840 67.4606 -28.877 -34.8956 -56.9024 -46.617 -118.458 -20.6652 -35.6371 26.4545 GPRESSAVG: 69840 60.7968 -17.6281 -28.0286 -65.7871 -44.1499 -113.792 -17.9514 -30.9944 30.4259 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69840 CPU: 420.057, 0.00575247/step Wall: 420.057, 0.00575247/step, 0.000575247 hours remaining, 245.191406 MB of memory in use. ENERGY: 69840 2490.8539 13681.1897 14087.2294 159.6736 -234887.5548 9243.5643 91.5746 0.0000 29876.6485 -165256.8208 171.7015 -195133.4693 -165043.2989 171.7388 -179.2663 -140.7016 750111.3611 15.7660 15.6909 PRESSURE: 69880 -7.49159 61.2562 26.9051 61.0497 137.531 -106.568 22.761 -41.9775 125.721 GPRESSURE: 69880 -31.7676 19.479 -31.9824 62.8258 174.881 -62.2509 35.46 -97.196 195.313 PRESSAVG: 69880 -14.7203 17.0551 -73.9419 4.62699 -70.8492 -18.705 -80.7714 56.5178 2.08159 GPRESSAVG: 69880 -10.5606 9.66005 -75.6299 11.7983 -74.6269 -13.2556 -83.2988 52.8215 1.26899 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69880 CPU: 420.286, 0.0057479/step Wall: 420.286, 0.00574791/step, 0.000510925 hours remaining, 245.191406 MB of memory in use. ENERGY: 69880 2441.1602 13765.1652 14101.3302 171.4461 -234812.5314 9172.3358 89.1874 0.0000 29819.8867 -165252.0198 171.3753 -195071.9066 -165032.9491 171.5273 85.2536 112.8090 749997.8034 -27.8293 -27.9729 PRESSURE: 69920 -57.1977 -205.702 -25.7751 -161.546 -51.8328 -102.606 -16.115 -46.0784 -135.74 GPRESSURE: 69920 -0.32273 -242.959 13.8906 -75.5589 -61.3835 -109.431 48.664 -19.6633 -75.5956 PRESSAVG: 69920 31.1121 10.7157 20.478 38.1755 -33.1872 -47.3175 24.0654 9.63131 9.64432 GPRESSAVG: 69920 27.4816 10.7109 20.3293 36.8772 -29.7582 -55.5296 37.7881 5.37902 10.7041 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69920 CPU: 420.513, 0.00565377/step Wall: 420.513, 0.00565377/step, 0.000439737 hours remaining, 245.191406 MB of memory in use. ENERGY: 69920 2456.6920 13789.7178 14045.7479 156.2432 -234582.9880 8964.0088 93.7174 0.0000 29819.1438 -165257.7172 171.3710 -195076.8610 -165042.2850 171.6141 -81.5901 -45.7673 749900.9109 2.5231 2.8092 PRESSURE: 69960 153.249 -94.588 63.8237 -46.3623 -371.266 188.031 42.4019 245.395 -130.801 GPRESSURE: 69960 149.576 -176.314 36.3314 -37.9194 -305.205 255.03 -56.1122 141.266 -102.659 PRESSAVG: 69960 80.1383 -47.3534 19.3326 -7.52913 -77.2065 -18.4021 10.8914 37.9564 -38.1129 GPRESSAVG: 69960 83.8338 -54.9901 16.4017 -9.48445 -78.4323 -14.9989 -2.06992 46.4764 -39.9893 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69960 CPU: 420.739, 0.00567051/step Wall: 420.739, 0.00567051/step, 0.000378034 hours remaining, 245.191406 MB of memory in use. ENERGY: 69960 2490.4406 13726.0057 14079.3162 158.1503 -234834.4413 9157.3653 93.2524 0.0000 29884.2156 -165245.6952 171.7450 -195129.9108 -165029.7467 171.3157 -116.2725 -86.0959 749459.5408 -11.7270 -11.5293 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 70000 WRITING COORDINATES TO RESTART FILE AT STEP 70000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 70000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 70000 -85.8952 7.36524 -11.7492 47.2675 124.546 -211.867 -28.2028 -156.904 73.4669 GPRESSURE: 70000 29.5031 -40.9054 25.7722 29.4441 140.818 -168.293 -52.687 -138.628 48.4717 PRESSAVG: 70000 35.3786 -81.2794 67.8338 -33.1965 16.0909 34.7627 45.2249 97.3069 18.6548 GPRESSAVG: 70000 35.6705 -77.6078 71.6901 -33.1937 15.2733 36.4175 39.6674 87.0626 17.7283 TIMING: 70000 CPU: 421.053, 0.00783331/step Wall: 421.053, 0.00783331/step, 0.000435184 hours remaining, 245.191406 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: 70000 2490.6634 13689.9399 14050.5709 156.0161 -234955.6152 9233.5317 88.2364 0.0000 29975.8608 -165270.7961 172.2717 -195246.6569 -165054.1799 171.5701 37.3726 72.9311 749813.9717 23.3748 22.8907 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70000 PRESSURE: 70040 -234.795 -131.088 122.793 -148.732 -22.2538 142.038 147.118 149.941 173.295 GPRESSURE: 70040 -139.19 -49.3237 132.326 -83.5853 -14.4598 212.941 218.075 140.222 152.654 PRESSAVG: 70040 22.9549 -47.2454 49.7123 -33.0042 15.0702 40.0035 52.6798 63.1003 0.843791 GPRESSAVG: 70040 20.4911 -41.4407 51.6317 -35.2444 16.7974 46.0569 56.426 60.9946 3.43078 TIMING: 70040 CPU: 421.282, 0.00572317/step Wall: 421.282, 0.00572316/step, 0.000254363 hours remaining, 245.191406 MB of memory in use. ENERGY: 70040 2453.7771 13796.6358 14098.3737 160.7434 -234696.6654 9062.6213 85.7516 0.0000 29743.3428 -165295.4197 170.9354 -195038.7625 -165084.6501 171.6825 -27.9180 -0.3322 750543.1869 12.9563 13.5731 PRESSURE: 70080 -81.5051 -111.721 30.2282 -141.989 -118.406 27.854 61.0124 -4.27191 -388.478 GPRESSURE: 70080 -98.2242 -180.814 -23.5117 -89.9171 -94.47 33.6273 49.7726 26.584 -283.856 PRESSAVG: 70080 1.73842 -0.195648 -22.8449 -27.0934 -58.062 42.2194 9.59725 29.347 4.129 GPRESSAVG: 70080 1.88742 1.86647 -25.1633 -25.1651 -59.1776 30.006 2.40199 27.8288 4.63353 TIMING: 70080 CPU: 421.508, 0.00566569/step Wall: 421.508, 0.00566569/step, 0.000188856 hours remaining, 245.191406 MB of memory in use. ENERGY: 70080 2510.8683 13768.2702 14045.0697 155.6830 -234553.5808 8901.9794 90.8097 0.0000 29778.8269 -165302.0736 171.1393 -195080.9005 -165092.5424 171.6371 -196.1299 -158.8502 750150.9070 -17.3982 -17.5522 PRESSURE: 70120 -200.26 116.783 9.10796 77.5903 -119.575 44.6117 25.0249 -3.51785 174.397 GPRESSURE: 70120 -98.1708 106.368 38.3415 79.6477 -87.25 157.281 -70.5033 -29.3598 145.992 PRESSAVG: 70120 -85.9337 78.7538 -64.0017 44.6038 15.1205 -32.7133 -36.0102 -73.2418 -1.27578 GPRESSAVG: 70120 -86.8493 72.3391 -63.7481 43.8022 17.7951 -20.9315 -29.543 -63.9223 -2.12539 TIMING: 70120 CPU: 421.736, 0.00568168/step Wall: 421.736, 0.00568168/step, 0.00012626 hours remaining, 245.191406 MB of memory in use. ENERGY: 70120 2432.1206 13710.5435 14065.7748 167.0285 -234719.9559 9092.2596 85.9861 0.0000 29881.5206 -165284.7222 171.7295 -195166.2429 -165070.3775 171.7046 -48.4794 -13.1429 750292.7283 -24.0297 -23.7265 PRESSURE: 70160 -32.4694 -26.9527 0.727728 -70.9188 -189.123 83.7503 21.5956 68.3363 -484.444 GPRESSURE: 70160 -44.871 14.9056 -46.5538 -162.955 -148.544 -10.4711 70.2349 100.639 -405.797 PRESSAVG: 70160 -3.40618 7.71446 -70.0643 -33.7721 53.1502 99.3926 -60.8696 66.8137 6.01686 GPRESSAVG: 70160 -2.14115 3.7045 -71.1202 -28.7214 51.3023 93.8589 -63.9362 58.234 7.22672 TIMING: 70160 CPU: 421.964, 0.00572272/step Wall: 421.964, 0.00572272/step, 6.35857e-05 hours remaining, 245.191406 MB of memory in use. ENERGY: 70160 2496.5821 13773.2537 14054.9229 154.2124 -234597.4284 8893.1968 86.3946 0.0000 29840.1080 -165298.7579 171.4915 -195138.8660 -165093.0767 171.6201 -235.3454 -199.7372 750315.7134 18.5869 18.7959 PRESSURE: 70200 -34.6543 -75.4921 62.4479 -140.724 46.7005 -62.4189 92.9262 -13.8431 -56.9956 GPRESSURE: 70200 24.8234 -133.157 102.637 -116.075 150.699 -110.606 118.464 -5.28374 -118.166 PRESSAVG: 70200 -23.8171 36.0932 -40.4653 -24.4544 4.93089 -72.6909 -10.6955 -55.0795 -2.01467 GPRESSAVG: 70200 -24.3974 39.8323 -39.0178 -31.6258 5.39725 -77.7879 -11.973 -47.5859 -2.75578 TIMING: 70200 CPU: 422.193, 0.00570097/step Wall: 422.193, 0.00570098/step, 0 hours remaining, 245.152344 MB of memory in use. ENERGY: 70200 2505.3337 13765.9864 14065.6927 164.8939 -234830.3452 9223.0204 90.0706 0.0000 29734.3024 -165281.0452 170.8834 -195015.3476 -165068.9394 171.3764 -14.9831 19.1186 748974.8452 -6.9670 -7.2520 TCL: Setting parameter langevintemp to 176 TCL: Setting parameter langevinpistontemp to 176 TCL: Running for 600 steps PRESSURE: 70200 -31.2016 -76.7622 62.3928 -141.994 45.2635 -63.4265 92.871 -14.8508 -57.8045 GPRESSURE: 70200 25.3628 -133.182 102.645 -116.099 150.746 -110.57 118.473 -5.24689 -117.828 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 70200 2505.3337 13765.9864 14065.6927 164.8939 -234830.3453 9223.0204 90.0706 0.0000 29733.5379 -165281.8099 170.8791 -195015.3478 -165075.6305 170.8791 -14.5809 19.4271 748974.8452 -14.5809 19.4271 PRESSURE: 70240 -50.5504 207.902 -102.14 119.359 154.325 137.411 -81.3559 209.83 -46.6347 GPRESSURE: 70240 -37.9271 193.612 -119.714 114.501 187.546 71.6727 -148.993 168.8 15.599 PRESSAVG: 70240 -77.7648 73.3402 -24.6324 -8.21586 88.848 74.0118 7.69347 133.228 -41.0891 GPRESSAVG: 70240 -72.826 70.6804 -24.0984 -3.11306 86.908 76.4174 14.9819 135.125 -42.9876 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 70240 CPU: 422.434, 0.00573305/step Wall: 422.434, 0.00573305/step, 0.000891807 hours remaining, 245.191406 MB of memory in use. ENERGY: 70240 2463.3817 13755.2521 14061.9066 153.6551 -234647.8812 8980.1231 90.8035 0.0000 29914.4782 -165228.2809 171.9189 -195142.7591 -165013.6725 171.4459 19.0465 55.0725 749236.6511 -10.0020 -9.6352 PRESSURE: 70280 -157.47 157.878 -173.939 103.33 -170.853 -212.52 -209.332 -99.3394 -122.367 GPRESSURE: 70280 -111.303 251.81 -155.384 46.4879 -152.365 -276.037 -270.024 -49.9814 -80.501 PRESSAVG: 70280 32.3088 5.83033 -61.1321 -66.687 30.1597 -37.5263 -67.9041 61.8473 46.9256 GPRESSAVG: 70280 28.2161 9.95409 -65.66 -67.4131 31.0163 -40.1066 -68.1626 63.2173 49.4038 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 70280 CPU: 422.664, 0.0057353/step Wall: 422.664, 0.0057353/step, 0.000828433 hours remaining, 245.191406 MB of memory in use. ENERGY: 70280 2487.9585 13776.8720 14094.0073 160.7739 -234485.3502 8846.7517 86.7380 0.0000 29866.3669 -165165.8818 171.6424 -195032.2487 -164959.7472 171.7733 -150.2300 -114.7228 750022.2730 36.4647 36.2121 PRESSURE: 70320 -482.194 -40.4359 121.134 -27.9797 -82.5977 110.492 64.8889 227.673 35.8083 GPRESSURE: 70320 -440.628 -76.4119 95.6712 -35.0912 -87.9968 169.857 268.154 170.638 106.472 PRESSAVG: 70320 -84.1561 41.3368 -55.1706 21.577 41.063 -53.7487 -117.373 70.0463 -49.9136 GPRESSAVG: 70320 -82.2537 33.1596 -51.9397 29.4465 39.1504 -50.8216 -118.995 63.3329 -49.3945 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 70320 CPU: 422.889, 0.0056351/step Wall: 422.889, 0.00563511/step, 0.000751347 hours remaining, 245.230469 MB of memory in use. ENERGY: 70320 2425.4771 13715.8644 14097.6771 166.2578 -234608.5456 9034.5335 86.7816 0.0000 29919.6014 -165162.3527 171.9484 -195081.9541 -164955.0720 172.0681 -176.3276 -140.7177 749121.7822 -31.0022 -30.8326 PRESSURE: 70360 -157.855 -7.69183 -6.74877 15.6969 -419.52 -26.4101 -94.9311 62.3693 136.418 GPRESSURE: 70360 -166.796 -0.062594 -68.0752 12.7727 -303.469 -10.5991 -39.0025 92.8335 119.143 PRESSAVG: 70360 -49.3673 -27.8718 11.0977 -12.0381 73.3152 4.32678 -61.2861 112.128 48.5642 GPRESSAVG: 70360 -50.2928 -24.8333 12.7264 -20.0251 72.7281 7.25819 -62.0103 112.983 50.6424 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 70360 CPU: 423.116, 0.00567065/step Wall: 423.116, 0.00567065/step, 0.000693079 hours remaining, 245.230469 MB of memory in use. ENERGY: 70360 2448.6932 13721.5336 14121.8073 154.8403 -234578.8643 8967.2101 99.8549 0.0000 29999.1349 -165065.7900 172.4054 -195064.9249 -164856.4843 172.1924 -146.9858 -117.0410 749812.9840 24.1707 24.3593 PRESSURE: 70400 -51.5446 52.3181 59.9938 75.345 -28.749 -118.122 -29.6726 -49.1963 -69.3961 GPRESSURE: 70400 -16.9648 105.293 62.3653 34.4908 -7.61898 -106.361 -8.69765 69.0578 -15.7103 PRESSAVG: 70400 -51.3841 6.08771 49.6334 31.2067 -13.3072 -25.9323 -44.7209 57.7647 41.317 GPRESSAVG: 70400 -54.3387 9.6937 47.3996 34.7948 -8.0666 -29.6293 -46.6403 69.3777 38.8392 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 70400 CPU: 423.343, 0.00567057/step Wall: 423.343, 0.00567057/step, 0.000630063 hours remaining, 245.230469 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: 70400 2466.8991 13820.7953 14055.9044 152.6581 -234669.7447 8986.6648 95.4044 0.0000 30035.2696 -165056.1490 172.6131 -195091.4186 -164846.8175 172.1870 -49.8966 -13.4314 750545.3963 -7.7914 -7.8554 PRESSURE: 70440 20.2363 50.7899 -165.532 109.995 15.6288 145.461 -168.056 113.702 -25.07 GPRESSURE: 70440 36.9721 80.35 -129.812 70.5854 80.1645 156.651 -145.283 42.628 -10.0842 PRESSAVG: 70440 -38.9039 73.4231 18.6034 114.591 28.924 6.20164 -25.9995 26.7137 -1.03129 GPRESSAVG: 70440 -37.453 73.0381 19.1768 103.269 26.3467 7.86323 -36.167 12.1993 0.157757 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 70440 CPU: 423.57, 0.00568393/step Wall: 423.57, 0.00568393/step, 0.000568393 hours remaining, 245.230469 MB of memory in use. ENERGY: 70440 2510.1816 13679.3859 14099.3246 152.7864 -234572.3191 9140.5874 89.4651 0.0000 29867.7053 -165032.8830 171.6501 -194900.5882 -164819.9438 172.5245 3.5984 35.6841 750402.2403 -3.6704 -3.6495 PRESSURE: 70480 -202.265 -131.91 232.908 -59.8792 114.02 65.1472 205.271 8.47818 -381.084 GPRESSURE: 70480 -98.9423 -151.843 222.994 -14.7841 121.629 64.4678 312.93 -25.1612 -386.263 PRESSAVG: 70480 -45.0605 -71.7326 35.055 -4.0517 66.1127 74.0609 26.1356 29.2765 24.6777 GPRESSAVG: 70480 -42.6859 -70.4532 38.7109 12.0101 67.3207 74.0516 45.2357 35.0454 21.8752 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 70480 CPU: 423.798, 0.00569632/step Wall: 423.798, 0.00569632/step, 0.000506339 hours remaining, 245.230469 MB of memory in use. ENERGY: 70480 2460.0362 13790.3080 14077.8912 167.5029 -234639.0793 9079.4685 87.9300 0.0000 29942.1785 -165033.7640 172.0781 -194975.9425 -164820.3714 171.9416 -156.4428 -121.1924 750457.0088 15.2433 15.5033 PRESSURE: 70520 27.9888 0.389706 -344.895 36.1334 -282.661 143.47 -367.296 83.3092 21.7466 GPRESSURE: 70520 1.46432 10.4893 -324.707 -3.19048 -222.757 15.4683 -283.881 175.001 74.637 PRESSAVG: 70520 -94.9424 -31.1212 -33.0904 27.3181 61.0249 87.5974 -67.7581 28.4016 -57.3247 GPRESSAVG: 70520 -98.4371 -35.0464 -32.3589 15.7359 60.6525 88.4438 -72.2917 28.7423 -53.6897 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 70520 CPU: 424.026, 0.00568646/step Wall: 424.026, 0.00568646/step, 0.00044228 hours remaining, 245.191406 MB of memory in use. ENERGY: 70520 2442.8495 13730.9111 14073.9295 165.3988 -234376.0582 8944.9410 83.9857 0.0000 29949.5595 -164984.4830 172.1205 -194934.0425 -164774.5929 171.9953 -77.6420 -48.8854 751065.8510 -30.4141 -30.4914 PRESSURE: 70560 -75.1825 -98.087 71.162 -95.6073 -114.064 30.4758 69.0544 -15.8497 -67.7376 GPRESSURE: 70560 16.0608 29.7532 23.6648 -141.25 -137.891 54.4246 69.5339 -100.789 -28.6691 PRESSAVG: 70560 40.0765 1.94017 -48.5291 19.343 -84.5848 58.4641 -53.0989 -1.51914 24.0889 GPRESSAVG: 70560 41.5887 10.7694 -53.2284 23.7969 -85.7498 55.3132 -58.1847 -9.69895 24.3227 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 70560 CPU: 424.251, 0.00564663/step Wall: 424.251, 0.00564663/step, 0.000376442 hours remaining, 245.191406 MB of memory in use. ENERGY: 70560 2445.2221 13753.6980 14018.1626 151.8813 -234677.6628 9263.4141 90.2325 0.0000 29947.7186 -165007.3335 172.1100 -194955.0521 -164793.3966 172.0313 -85.6614 -50.1663 749937.1884 -6.8064 -6.6128 PRESSURE: 70600 -398.308 -40.1024 -60.251 -55.0145 -246.529 119.252 -79.6481 111.996 161.833 GPRESSURE: 70600 -374.931 -74.3223 -54.1804 -58.46 -175.947 118.09 37.3147 79.1166 177.693 PRESSAVG: 70600 -42.9613 -58.4291 -82.679 -67.3892 8.15323 -8.91928 -90.1386 -27.2689 -25.1275 GPRESSAVG: 70600 -44.2991 -70.3091 -80.915 -74.4535 8.63902 -5.81704 -92.1008 -25.4909 -23.9914 TIMING: 70600 CPU: 424.48, 0.00572133/step Wall: 424.48, 0.00572133/step, 0.000317852 hours remaining, 245.191406 MB of memory in use. ENERGY: 70600 2503.7042 13751.9923 14100.2731 168.8350 -234627.4172 9042.0814 86.8680 0.0000 29977.8051 -164995.8581 172.2829 -194973.6632 -164784.4129 172.4756 -161.0015 -124.3949 749631.2288 -19.9785 -19.8838 PRESSURE: 70640 36.4759 -272.609 -37.6893 -293.464 -53.5758 -175.32 -65.7026 -108.731 184.115 GPRESSURE: 70640 128.913 -220.75 -25.4138 -279.783 -31.5592 -128.054 -92.2019 -49.3356 169.648 PRESSAVG: 70640 12.6113 -59.0534 -19.0863 -76.7835 6.09951 -37.1745 -44.22 -3.29034 19.4238 GPRESSAVG: 70640 13.704 -55.0244 -26.0423 -62.8454 4.09609 -32.6129 -31.9235 5.98146 18.534 TIMING: 70640 CPU: 424.709, 0.00571628/step Wall: 424.709, 0.00571627/step, 0.000254056 hours remaining, 245.191406 MB of memory in use. ENERGY: 70640 2460.9937 13784.9989 14043.7901 161.6402 -234531.0566 9011.5134 90.4460 0.0000 30064.3580 -164913.3163 172.7803 -194977.6742 -164698.2563 172.3134 55.6716 89.0007 749413.2068 12.7115 12.1114 PRESSURE: 70680 -317.662 98.831 38.7397 79.6992 -103.998 -155.488 9.81241 -81.0399 -66.5966 GPRESSURE: 70680 -240.372 42.8946 12.6035 51.0764 -96.8529 -113.617 -68.9373 -138.955 -45.0425 PRESSAVG: 70680 4.02958 -25.3475 -23.4051 -45.652 2.38739 -124.905 -55.8672 -50.5412 14.986 GPRESSAVG: 70680 9.27757 -27.9671 -10.6698 -57.1439 0.607506 -128.329 -66.103 -55.3422 11.4035 TIMING: 70680 CPU: 424.938, 0.0057247/step Wall: 424.938, 0.00572471/step, 0.000190824 hours remaining, 245.191406 MB of memory in use. ENERGY: 70680 2489.3194 13809.1010 14081.5473 158.2483 -234207.7437 8704.8601 90.0224 0.0000 29983.1274 -164891.5180 172.3134 -194874.6453 -164683.6949 172.4813 -162.7521 -127.4225 749523.8344 7.1343 7.0962 PRESSURE: 70720 -43.7313 -4.73982 -166.589 -38.1457 -215.399 -13.3809 -155.212 84.9324 -96.6045 GPRESSURE: 70720 27.1904 -7.0302 -156.354 70.4639 -190.195 -9.52236 -203.124 75.9341 -104.8 PRESSAVG: 70720 16.3762 -41.5446 8.28636 -62.8913 6.74317 -82.0192 -2.61795 8.4725 0.372252 GPRESSAVG: 70720 13.0496 -31.3643 -6.26573 -57.5859 11.1069 -80.6157 2.71412 13.1243 -0.562545 TIMING: 70720 CPU: 425.165, 0.00568841/step Wall: 425.165, 0.00568841/step, 0.000126409 hours remaining, 245.191406 MB of memory in use. ENERGY: 70720 2508.1442 13791.2985 14057.7651 162.4906 -234429.1330 8863.8745 90.8089 0.0000 30100.4690 -164854.2820 172.9878 -194954.7511 -164643.0336 172.5317 -118.5782 -89.2681 748429.3110 7.8306 7.8647 PRESSURE: 70760 13.7609 -34.3042 -137.777 -74.6728 -224.775 21.4047 -97.6638 69.3233 -250.109 GPRESSURE: 70760 23.6552 -70.6374 -86.2071 -85.4865 -151.521 33.057 6.62086 109.678 -237.283 PRESSAVG: 70760 30.4497 -10.5132 -26.6949 -53.7913 6.17277 -68.0364 2.63395 3.88557 4.04053 GPRESSAVG: 70760 27.7707 -8.27422 -15.8693 -57.0001 1.9415 -71.4153 5.11484 3.95732 10.5773 TIMING: 70760 CPU: 425.395, 0.00573229/step Wall: 425.395, 0.00573229/step, 6.36921e-05 hours remaining, 245.230469 MB of memory in use. ENERGY: 70760 2479.8903 13901.3803 14087.0731 151.9341 -234195.0733 8742.2223 89.7806 0.0000 30014.4483 -164728.3444 172.4934 -194742.7926 -164514.4988 172.7470 -153.7077 -121.7161 749411.5770 13.5543 13.4299 PRESSURE: 70800 -143.788 19.2405 -29.2164 9.89438 196.862 152.359 37.1386 175.108 -192.76 GPRESSURE: 70800 -95.5271 122.885 -39.1296 34.9826 240.238 153.07 42.4028 145.069 -201.529 PRESSAVG: 70800 18.1089 -51.8915 -34.2647 -76.1717 -15.9769 43.0853 22.5218 69.7975 -7.67946 GPRESSAVG: 70800 20.6867 -61.0486 -38.2662 -70.6273 -11.8539 36.3822 15.3494 65.8521 -13.313 TIMING: 70800 CPU: 425.624, 0.00573648/step Wall: 425.624, 0.00573648/step, 0 hours remaining, 245.230469 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: 70800 2494.8764 13812.7517 14087.1171 153.8754 -234476.6359 9102.1713 89.8448 0.0000 30081.2238 -164654.7754 172.8772 -194735.9993 -164443.7856 173.2441 -46.5616 -18.9394 748900.5542 -1.8492 -1.4934 TCL: Setting parameter langevintemp to 177 TCL: Setting parameter langevinpistontemp to 177 TCL: Running for 600 steps PRESSURE: 70800 -147.229 18.1405 -30.7761 8.79438 195.508 152.737 35.5788 175.487 -194.613 GPRESSURE: 70800 -95.7899 122.943 -38.7995 35.0412 240.299 153.21 42.7328 145.209 -201.315 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 70800 2494.8764 13812.7517 14087.1171 153.8754 -234476.6364 9102.1713 89.8448 0.0000 30080.4494 -164655.5504 172.8728 -194735.9998 -164445.4101 172.8728 -48.7781 -18.9353 748900.5542 -48.7781 -18.9353 PRESSURE: 70840 -182.072 3.38488 0.60189 50.2211 -98.8469 -184.502 11.1333 -148.771 -259.892 GPRESSURE: 70840 -181.497 -56.7103 -14.6527 -82.0704 -61.6945 -168.794 69.9392 -191.05 -183.684 PRESSAVG: 70840 -46.1157 10.2403 96.9147 30.6976 2.68271 -16.9282 143.651 3.18218 26.64 GPRESSAVG: 70840 -45.9776 14.7897 92.1544 24.793 2.65397 -11.5823 146.141 8.40081 26.3231 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 70840 CPU: 425.865, 0.00570531/step Wall: 425.865, 0.00570531/step, 0.000887493 hours remaining, 245.191406 MB of memory in use. ENERGY: 70840 2502.5238 13862.7863 14065.0026 153.6846 -234053.5626 8786.3702 94.3945 0.0000 29967.9480 -164620.8525 172.2262 -194588.8005 -164413.2804 173.1922 -180.2705 -142.2919 749587.3599 -5.5977 -5.6668 PRESSURE: 70880 109.77 -117.207 -74.9924 -25.8361 51.8239 96.7101 -125.803 107.814 377.831 GPRESSURE: 70880 157.189 -70.0816 14.9809 -45.2407 56.6417 66.5594 -210.458 140.103 425.219 PRESSAVG: 70880 43.9558 -86.7829 43.0408 -14.3193 -0.216541 -18.1778 15.523 17.5784 -31.5554 GPRESSAVG: 70880 38.0481 -88.3208 50.7511 -12.2194 0.849866 -14.283 11.0949 8.42231 -26.1973 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 70880 CPU: 426.096, 0.00576362/step Wall: 426.096, 0.00576362/step, 0.000832522 hours remaining, 245.230469 MB of memory in use. ENERGY: 70880 2501.8844 13840.9724 14075.1606 153.7786 -234692.4082 9172.8683 90.6882 0.0000 30323.2625 -164533.7932 174.2682 -194857.0557 -164318.4887 173.2415 179.8085 213.0168 749235.3936 4.0613 4.2335 PRESSURE: 70920 -13.4251 -107.302 198.512 -29.9822 122.503 30.693 92.8702 50.5339 39.1922 GPRESSURE: 70920 36.4009 -163.485 204.902 -40.188 207.35 57.6372 81.3615 125.54 2.05616 PRESSAVG: 70920 31.9273 -71.9258 82.1387 15.705 -56.0576 -17.5417 -2.38151 0.213371 -2.61342 GPRESSAVG: 70920 36.7384 -72.9033 80.3851 20.6992 -54.7329 -20.7275 7.4074 1.04508 -7.98438 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 70920 CPU: 426.326, 0.00575564/step Wall: 426.326, 0.00575564/step, 0.000767419 hours remaining, 245.230469 MB of memory in use. ENERGY: 70920 2503.2953 13896.9324 14080.0652 162.5731 -234099.1817 8702.7872 92.3320 0.0000 30124.8080 -164536.3887 173.1277 -194661.1967 -164320.9995 173.4649 49.4234 81.9358 749304.1591 -8.9146 -8.6596 PRESSURE: 70960 104.663 15.8727 -90.1766 26.0173 -204.125 -34.965 -189.738 -31.4039 62.0619 GPRESSURE: 70960 169.536 15.7822 -85.8412 94.2595 -185.717 -33.5898 -193.62 -37.5347 78.9571 PRESSAVG: 70960 56.4394 -54.3142 6.27535 -10.2974 -70.1244 -28.735 -94.1323 -13.9496 7.4727 GPRESSAVG: 70960 60.4663 -53.6206 5.16506 -22.0346 -73.5141 -28.8508 -109.298 -5.72838 7.60065 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 70960 CPU: 426.556, 0.00573462/step Wall: 426.556, 0.00573461/step, 0.000700897 hours remaining, 245.230469 MB of memory in use. ENERGY: 70960 2452.9278 13837.7517 14075.6718 177.7748 -234065.6881 8775.6608 86.8759 0.0000 30101.4956 -164557.5299 172.9937 -194659.0255 -164340.0498 173.2677 -12.4667 20.9253 749321.0857 -2.0708 -1.8157 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 71000 WRITING COORDINATES TO RESTART FILE AT STEP 71000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 71000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 71000 4.46011 -62.1594 133.387 -130.346 -307.892 -173.193 48.421 -189.073 242.803 GPRESSURE: 71000 -2.37925 -90.193 164.374 -92.3923 -204.322 -179.443 69.7858 -161.563 247.366 PRESSAVG: 71000 46.8461 -50.9256 28.1075 -83.7235 -61.7172 -25.1341 -64.1603 -29.2991 -25.7509 GPRESSAVG: 71000 40.8179 -43.0219 30.9546 -76.8768 -57.4173 -25.9464 -51.137 -38.0896 -25.0899 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 71000 CPU: 426.829, 0.00683996/step Wall: 426.829, 0.00683995/step, 0.000759995 hours remaining, 245.230469 MB of memory in use. ENERGY: 71000 2451.8439 13770.8963 14083.0549 153.9226 -234253.9956 8888.5386 83.5943 0.0000 30363.9528 -164458.1922 174.5021 -194822.1450 -164241.5311 173.7041 -20.2094 13.5548 749331.2371 -13.5407 -13.8964 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 71000 PRESSURE: 71040 -102.357 -56.4244 91.7134 -174.326 135.663 117.644 40.3373 124.344 88.7249 GPRESSURE: 71040 -26.9914 -124.798 126.822 -181.65 164.74 156.696 104.167 132.974 80.4307 PRESSAVG: 71040 -28.4134 29.006 170.128 -67.06 52.1467 53.2787 97.9702 44.6797 16.721 GPRESSAVG: 71040 -24.4997 13.374 174.071 -68.1909 46.9623 54.8553 93.914 45.7271 18.7734 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 71040 CPU: 427.059, 0.00574463/step Wall: 427.059, 0.00574463/step, 0.000574463 hours remaining, 245.230469 MB of memory in use. ENERGY: 71040 2442.0393 13812.8513 14070.5849 158.7396 -234161.7330 8895.1959 91.2008 0.0000 30235.2187 -164455.9024 173.7622 -194691.1211 -164235.2104 173.7319 40.6770 72.7263 750058.4106 13.4848 13.7454 PRESSURE: 71080 -367.058 83.9288 100.364 -25.3121 -231.587 118.365 92.4874 101.194 -306.57 GPRESSURE: 71080 -361.449 129.221 44.0913 -60.7539 -193.843 91.4129 11.0255 57.1016 -269.238 PRESSAVG: 71080 -51.2971 -12.3251 60.7419 -127.944 -15.1122 23.5987 29.7608 18.8493 -11.6568 GPRESSAVG: 71080 -52.0383 -6.89711 51.2538 -116.703 -13.0112 19.7851 23.5959 18.994 -13.169 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 71080 CPU: 427.287, 0.00569367/step Wall: 427.287, 0.00569368/step, 0.000506105 hours remaining, 245.230469 MB of memory in use. ENERGY: 71080 2522.3977 13944.7536 14065.6274 167.2592 -234299.1070 8909.7335 85.2007 0.0000 30191.3106 -164412.8242 173.5099 -194604.1348 -164199.4219 173.7490 -301.7385 -274.8434 750734.6288 -26.0220 -26.0728 PRESSURE: 71120 -36.0274 -109.693 28.5651 -177.483 -31.9186 -34.7748 27.4201 -74.756 17.5225 GPRESSURE: 71120 -85.7512 -107.682 50.2662 -184.382 59.2398 0.453226 90.449 10.5424 61.8297 PRESSAVG: 71120 51.2513 5.35431 14.512 -96.4954 3.43655 42.6639 10.608 24.0242 2.43339 GPRESSAVG: 71120 48.278 11.9563 21.2262 -116.19 3.81041 42.8693 14.9151 28.7705 5.39286 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 71120 CPU: 427.517, 0.00576664/step Wall: 427.517, 0.00576664/step, 0.000448516 hours remaining, 245.230469 MB of memory in use. ENERGY: 71120 2475.1421 13804.5117 14060.5069 161.3831 -234289.4414 9117.8884 79.9974 0.0000 30246.8914 -164343.1204 173.8293 -194590.0118 -164128.3297 173.9720 -16.8078 11.7727 750253.1641 19.0404 19.1604 PRESSURE: 71160 40.8241 -75.5907 -162.016 -44.5254 9.09453 92.0594 -167.879 101.785 25.1401 GPRESSURE: 71160 113.782 17.103 -198.331 -69.9544 -1.95675 44.6781 -117.426 115.481 60.2345 PRESSAVG: 71160 -97.7936 -60.5548 -67.659 -71.7774 119.528 64.8823 -66.215 48.5272 -15.3438 GPRESSAVG: 71160 -93.933 -54.3005 -76.8049 -60.7365 113.168 65.4168 -59.4412 44.9752 -13.2055 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 71160 CPU: 427.746, 0.00571342/step Wall: 427.746, 0.00571342/step, 0.000380895 hours remaining, 245.230469 MB of memory in use. ENERGY: 71160 2526.9467 13853.9500 14093.7830 156.5848 -234167.2773 8875.9561 86.8363 0.0000 30263.3572 -164309.8632 173.9239 -194573.2203 -164098.3612 174.0217 25.0196 57.3532 749653.6483 2.1302 2.0098 PRESSURE: 71200 147.818 -144.662 -78.663 -72.6085 233.331 6.83584 -139.288 52.3942 52.911 GPRESSURE: 71200 181.48 -193.426 -60.8306 -72.5638 264.666 18.2156 -59.7295 104.455 88.9467 PRESSAVG: 71200 75.4014 -118.318 -13.3019 -66.0307 -70.2877 52.4592 -47.5971 80.3448 18.493 GPRESSAVG: 71200 73.4165 -130.43 -5.445 -73.3827 -67.7848 52.765 -46.8609 79.212 17.2233 TIMING: 71200 CPU: 427.974, 0.00570679/step Wall: 427.974, 0.00570679/step, 0.000317044 hours remaining, 245.230469 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: 71200 2503.4180 13792.8968 14097.6006 153.5748 -234616.9055 9307.9754 94.4258 0.0000 30364.2018 -164302.8124 174.5035 -194667.0142 -164093.4420 174.1897 144.6867 178.3641 748709.9604 7.8689 7.6184 PRESSURE: 71240 -106.548 -144.447 137.25 -43.4882 -166.479 268.404 37.354 296.955 366.353 GPRESSURE: 71240 -53.5015 -168.303 118.182 -45.9144 -121.05 215.959 41.2548 158.4 374.388 PRESSAVG: 71240 16.7207 -145.554 83.6764 -54.2917 -54.0155 111.987 -0.948595 154.36 31.0543 GPRESSAVG: 71240 19.0054 -143.185 80.298 -42.169 -51.8936 114.827 -6.26671 152.27 26.8963 TIMING: 71240 CPU: 428.203, 0.00573258/step Wall: 428.203, 0.00573258/step, 0.000254781 hours remaining, 245.230469 MB of memory in use. ENERGY: 71240 2469.5246 13843.6837 14081.1009 151.6831 -234448.0037 8989.4076 95.0109 0.0000 30463.8949 -164353.6981 175.0764 -194817.5930 -164131.9668 174.4741 31.1084 66.6123 749663.8317 -2.0802 -1.9973 PRESSURE: 71280 -112.485 -214.894 59.2745 -120.582 -88.2757 -228.923 -6.29427 -261.766 354.593 GPRESSURE: 71280 -86.3465 -184.986 110.726 -111.579 -14.0666 -183.954 37.0389 -231.407 358.925 PRESSAVG: 71280 -24.2005 -28.0787 113.841 66.5182 -74.4257 80.135 26.2507 83.8146 22.4366 GPRESSAVG: 71280 -25.3678 -33.2056 117.796 53.8323 -74.6529 78.6271 26.1299 93.0774 23.0101 TIMING: 71280 CPU: 428.433, 0.00574319/step Wall: 428.433, 0.00574319/step, 0.00019144 hours remaining, 245.230469 MB of memory in use. ENERGY: 71280 2395.3917 13940.1341 14090.7198 162.7466 -234310.7317 8954.0043 94.2538 0.0000 30358.6929 -164314.7885 174.4718 -194673.4815 -164098.8060 174.2139 51.2771 86.1706 750102.6366 -25.3965 -25.6702 PRESSURE: 71320 -152.303 -21.4536 -81.9617 25.9223 -115.178 207.568 -136.155 145.284 -22.437 GPRESSURE: 71320 -22.2862 31.9843 -39.4375 47.7303 -98.8803 257.688 -114.694 110.845 -54.5334 PRESSAVG: 71320 26.0591 -75.5777 -14.7184 -2.66013 -44.7514 62.4421 -73.887 -2.30059 -14.2415 GPRESSAVG: 71320 23.6244 -70.8235 -12.9949 12.5791 -40.2473 65.6774 -75.5047 -4.27712 -15.5522 TIMING: 71320 CPU: 428.663, 0.00573785/step Wall: 428.663, 0.00573786/step, 0.000127508 hours remaining, 245.230469 MB of memory in use. ENERGY: 71320 2510.1520 13774.6669 14074.7070 159.2484 -234212.9994 8866.7616 90.5283 0.0000 30444.7715 -164292.1637 174.9665 -194736.9352 -164075.4139 174.5187 -96.6392 -58.5666 750124.7867 -10.9780 -10.7250 PRESSURE: 71360 -145.223 -120.43 -93.2245 -104.408 12.1796 -2.70416 -118.983 -47.1977 37.6052 GPRESSURE: 71360 -105.406 -60.3225 -41.1957 -147.66 98.4493 46.5869 -109.603 38.1941 -6.6542 PRESSAVG: 71360 89.2919 -117.757 77.3677 -81.423 -0.876682 59.1437 31.0386 9.57883 2.41437 GPRESSAVG: 71360 94.6724 -122.012 74.0871 -91.1474 -7.88645 59.4776 28.2189 4.41287 2.17927 TIMING: 71360 CPU: 428.892, 0.00574028/step Wall: 428.892, 0.00574027/step, 6.37808e-05 hours remaining, 245.230469 MB of memory in use. ENERGY: 71360 2493.9547 13845.7797 14114.9012 158.7403 -234107.0928 8835.3057 90.2848 0.0000 30339.0116 -164229.1149 174.3587 -194568.1265 -164014.8542 174.5843 -31.8127 -4.5370 749906.0020 30.2765 29.6551 PRESSURE: 71400 142.952 -35.1187 102.854 -53.8551 376.611 31.252 122.978 20.135 412.518 GPRESSURE: 71400 193.985 -7.21512 88.1291 -93.3435 403.287 72.4535 101.772 -21.1025 444.28 PRESSAVG: 71400 5.07138 -52.6932 27.4357 -56.6786 -18.9214 -29.1678 21.843 -53.8966 15.5575 GPRESSAVG: 71400 -2.74048 -54.5699 35.923 -55.3017 -12.9006 -34.4985 14.6876 -48.5659 17.6977 TIMING: 71400 CPU: 429.123, 0.00576106/step Wall: 429.123, 0.00576107/step, 0 hours remaining, 245.230469 MB of memory in use. ENERGY: 71400 2464.3466 13815.8128 14102.9901 146.1041 -234354.8347 9167.1720 90.2882 0.0000 30375.1721 -164192.9489 174.5665 -194568.1210 -163976.4717 174.5185 310.6937 347.1842 749502.5230 0.5691 0.6855 TCL: Setting parameter langevintemp to 178 TCL: Setting parameter langevinpistontemp to 178 TCL: Running for 600 steps PRESSURE: 71400 145.325 -34.9889 105.369 -53.7253 377.079 30.4947 125.493 19.3777 414.583 GPRESSURE: 71400 194.267 -7.18409 88.329 -93.3125 403.459 72.6804 101.972 -20.8755 443.841 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 71400 2464.3466 13815.8128 14102.9901 146.1041 -234354.8353 9167.1720 90.2882 0.0000 30374.3932 -164193.7284 174.5621 -194568.1216 -163977.3762 174.5621 312.3289 347.1889 749502.5230 312.3289 347.1889 PRESSURE: 71440 54.8803 -30.5371 9.43932 -31.332 141.193 -82.9122 16.6327 -35.6234 258.538 GPRESSURE: 71440 55.802 -40.0462 10.3964 26.2819 230.637 -84.7379 -36.9852 9.24237 255.137 PRESSAVG: 71440 59.9911 -2.76664 -43.4482 -10.6012 -5.27901 -14.7061 -23.5985 10.3926 51.9941 GPRESSAVG: 71440 60.9052 2.20929 -54.42 -7.35808 -2.97223 -11.5585 -11.5985 4.31702 49.0359 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 71440 CPU: 429.364, 0.00570634/step Wall: 429.364, 0.00570634/step, 0.000887653 hours remaining, 245.191406 MB of memory in use. ENERGY: 71440 2476.1755 13896.6318 14093.0269 166.5225 -234250.8732 9048.7613 90.9077 0.0000 30300.0604 -164178.7870 174.1349 -194478.8474 -163965.4720 174.3257 151.5370 180.5252 750258.4634 35.5687 35.6563 PRESSURE: 71480 26.8822 -126.912 79.8307 -63.2492 69.6056 29.7037 43.4278 50.1994 -31.7096 GPRESSURE: 71480 97.1132 -96.612 88.8186 -18.6489 36.6003 -6.05515 8.27446 89.2017 23.5247 PRESSAVG: 71480 41.1942 -87.9902 8.35464 -56.9727 -55.6757 -12.9457 -10.999 24.7773 -19.9806 GPRESSAVG: 71480 45.4511 -87.6757 9.99293 -58.8596 -58.5066 -16.3821 -13.3331 28.8815 -21.6931 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 71480 CPU: 429.59, 0.00564752/step Wall: 429.59, 0.00564752/step, 0.000815753 hours remaining, 245.191406 MB of memory in use. ENERGY: 71480 2509.2886 13937.5446 14122.4013 166.5388 -234322.2185 9041.9241 86.3230 0.0000 30325.2899 -164132.9082 174.2799 -194458.1981 -163919.1851 174.4305 21.5927 52.4127 749998.4440 -11.4874 -11.5829 PRESSURE: 71520 239.139 -91.5329 180.705 11.7617 112.598 -68.0482 128.329 5.11867 454.594 GPRESSURE: 71520 292.46 -123.199 182.793 -15.0655 198.138 4.50765 53.4624 -54.9433 424.511 PRESSAVG: 71520 77.6236 -92.0827 56.3583 -5.87232 -82.3015 28.0782 9.22476 69.4698 -6.59338 GPRESSAVG: 71520 72.0755 -98.6601 60.5812 -4.62532 -84.473 31.8513 11.3591 67.2358 -0.334276 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 71520 CPU: 429.819, 0.00572511/step Wall: 429.819, 0.00572511/step, 0.000763348 hours remaining, 245.191406 MB of memory in use. ENERGY: 71520 2454.1935 13956.1578 14182.2591 150.6847 -234295.0767 9071.1092 85.7357 0.0000 30254.7429 -164140.1938 173.8744 -194394.9367 -163930.8789 174.7026 268.7771 305.0363 749223.3280 -3.7571 -4.2439 PRESSURE: 71560 -59.8301 -94.4621 -54.841 9.35025 -25.2253 102.243 -90.7349 175.013 150.776 GPRESSURE: 71560 -34.1439 -58.7436 -132.488 89.2654 30.2533 142.248 13.9412 178.389 163.229 PRESSAVG: 71560 42.3918 -103.098 58.9125 4.57827 -4.65288 37.3317 11.6805 120.667 45.4073 GPRESSAVG: 71560 42.1604 -94.0089 53.2987 7.09152 -2.88522 34.9935 11.3231 123.198 42.9159 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 71560 CPU: 430.046, 0.0056855/step Wall: 430.046, 0.0056855/step, 0.000694895 hours remaining, 245.230469 MB of memory in use. ENERGY: 71560 2548.5064 13869.1918 14139.9248 164.4267 -234083.4856 8955.4385 95.1167 0.0000 30255.6678 -164055.2130 173.8797 -194310.8808 -163841.5812 174.5433 21.9070 53.1128 749481.6406 27.7154 27.3970 PRESSURE: 71600 -224.223 -30.6836 124.783 34.9141 -263.722 51.3338 92.9963 88.2802 -242.549 GPRESSURE: 71600 -132.688 -12.7919 120.153 57.0442 -229.686 31.1278 162.783 153.866 -266.865 PRESSAVG: 71600 -5.91918 -61.2683 41.5398 20.4748 33.3039 53.9493 10.5032 122.486 -58.1182 GPRESSAVG: 71600 -1.33271 -69.2593 42.6971 19.5972 28.2985 56.8708 10.191 119.423 -56.7966 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 71600 CPU: 430.276, 0.00574323/step Wall: 430.276, 0.00574323/step, 0.000638136 hours remaining, 245.230469 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: 71600 2560.4775 13980.0730 14145.4250 167.3206 -234309.8213 8841.8094 91.5480 0.0000 30481.7102 -164041.4576 175.1788 -194523.1678 -163827.3804 174.8815 -243.4980 -209.7465 749531.1240 -10.2445 -9.9436 PRESSURE: 71640 -173.215 13.8719 -64.1512 12.318 -150.192 124.747 -90.8617 109.259 -78.03 GPRESSURE: 71640 -150.742 8.25362 -50.3303 21.0738 -93.9304 114.656 -135.857 41.9953 -81.3339 PRESSAVG: 71640 10.9899 39.1867 16.3296 69.1682 -9.14603 -7.84408 -10.9353 -7.60856 -43.7191 GPRESSAVG: 71640 8.67703 43.1992 16.1816 65.3747 -5.4062 -2.15042 -11.7373 -11.7754 -45.9616 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 71640 CPU: 430.502, 0.00564669/step Wall: 430.502, 0.00564669/step, 0.000564669 hours remaining, 245.230469 MB of memory in use. ENERGY: 71640 2488.6990 13947.7980 14144.9131 177.4490 -233822.8763 8529.0944 89.7664 0.0000 30417.2132 -164027.9431 174.8081 -194445.1563 -163813.7195 175.5752 -133.8126 -108.6686 749651.4170 -13.9584 -14.2303 PRESSURE: 71680 108.443 96.0077 76.3111 69.2934 -64.7659 -239.957 35.1908 -253.164 119.194 GPRESSURE: 71680 204.346 98.9506 106.845 90.9866 -47.4307 -141.605 -7.16847 -235.283 119.748 PRESSAVG: 71680 2.13351 -27.508 30.9887 -40.955 -23.5044 66.1704 -11.4552 54.6845 14.6787 GPRESSAVG: 71680 3.81891 -25.7767 31.4536 -41.0231 -24.149 59.9696 -10.0321 57.881 13.6414 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 71680 CPU: 430.729, 0.0056681/step Wall: 430.729, 0.0056681/step, 0.000503831 hours remaining, 245.230469 MB of memory in use. ENERGY: 71680 2505.2205 13847.5756 14139.4598 158.0329 -234189.6272 9074.1528 92.0048 0.0000 30267.7037 -164105.4771 173.9489 -194373.1808 -163898.1641 174.9739 54.2903 92.2210 748107.4002 -2.2307 -2.2296 PRESSURE: 71720 -76.2921 -142.948 15.864 -211.865 -141.328 76.2964 -22.2019 75.2596 28.7603 GPRESSURE: 71720 -89.7869 -163.559 -38.8562 -153.986 -138.331 -8.98732 -54.8377 72.2721 127.167 PRESSAVG: 71720 38.1342 39.7207 36.4656 -20.3311 -8.05688 43.9843 4.56491 36.8782 43.7817 GPRESSAVG: 71720 32.7726 37.6405 34.313 -18.199 -8.24679 46.2897 0.0762463 38.2627 47.3494 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 71720 CPU: 430.956, 0.00569972/step Wall: 430.956, 0.00569972/step, 0.000443312 hours remaining, 245.230469 MB of memory in use. ENERGY: 71720 2515.7741 13914.8372 14183.6069 161.4489 -234169.7164 8938.0625 86.1539 0.0000 30340.2321 -164029.6007 174.3657 -194369.8328 -163812.8625 174.6156 -62.9534 -33.6504 749144.9103 24.6197 23.9584 PRESSURE: 71760 -120.335 -137.956 59.3643 -188.315 62.5035 49.2075 -10.5667 36.0543 136.435 GPRESSURE: 71760 -12.3236 -104.182 135.301 -155.444 102.165 45.6205 -14.4958 78.819 79.4228 PRESSAVG: 71760 -92.8911 -36.6026 -3.46103 -91.6582 57.475 -5.41579 -66.5156 -11.3675 -14.1636 GPRESSAVG: 71760 -87.1321 -31.7167 4.4879 -94.0265 56.979 -13.4094 -63.2418 -7.84746 -19.2654 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 71760 CPU: 431.188, 0.00578263/step Wall: 431.188, 0.00578263/step, 0.000385509 hours remaining, 245.230469 MB of memory in use. ENERGY: 71760 2550.1615 13967.5319 14126.5002 163.7984 -234310.1901 8912.3212 88.8841 0.0000 30444.7585 -164056.2342 174.9664 -194500.9928 -163838.5379 175.0827 26.2009 56.4214 749524.9471 -16.5265 -16.4728 PRESSURE: 71800 174.155 333.212 -7.6363 302.232 -150.511 110.585 -21.7736 29.9993 -189.414 GPRESSURE: 71800 159.383 310.142 14.6138 287.957 -64.7793 124.793 -7.65862 4.60969 -166.89 PRESSAVG: 71800 -6.43691 96.0723 4.60932 53.8026 52.3856 32.1119 -41.3212 -6.09571 29.7782 GPRESSAVG: 71800 -8.70529 92.8301 0.976545 58.6959 51.3402 33.0526 -39.7067 -16.9032 32.0607 TIMING: 71800 CPU: 431.415, 0.0056902/step Wall: 431.415, 0.0056902/step, 0.000316122 hours remaining, 245.230469 MB of memory in use. ENERGY: 71800 2518.4716 13923.5880 14145.9336 166.6310 -234236.7857 8830.4968 91.3256 0.0000 30470.8098 -164089.5293 175.1162 -194560.3392 -163871.2587 175.0492 -55.2565 -24.0955 749585.6847 25.2423 24.8985 PRESSURE: 71840 71.2397 -125.347 -127.255 -165.633 223.913 213.607 -83.4163 58.0471 205.635 GPRESSURE: 71840 182.849 -155.014 -175.229 -127.004 166.615 264.015 -141.042 25.7876 240.921 PRESSAVG: 71840 107.803 -15.4463 -23.79 -49.804 -92.9332 207.966 -7.00549 82.2925 -20.6546 GPRESSAVG: 71840 110.67 -15.9003 -30.2692 -49.5036 -90.0237 208.247 -3.19138 88.3128 -24.6968 TIMING: 71840 CPU: 431.644, 0.00571514/step Wall: 431.644, 0.00571514/step, 0.000254006 hours remaining, 245.191406 MB of memory in use. ENERGY: 71840 2529.9747 13909.2100 14107.3509 166.4683 -234603.6227 9320.0731 93.9971 0.0000 30414.0587 -164062.4900 174.7900 -194476.5487 -163846.4826 175.2708 166.9294 196.7947 748553.4102 -1.9281 -1.3503 PRESSURE: 71880 -183.95 -45.3267 -165.983 -92.1656 -37.9972 178.989 -94.2908 37.16 -52.2713 GPRESSURE: 71880 -225.19 -50.6691 -151.637 -130.294 40.5587 134.466 -107.348 -29.3495 19.8237 PRESSAVG: 71880 -9.04997 -7.72231 -123.677 -53.9114 79.3161 155.351 -64.3908 2.54976 26.9839 GPRESSAVG: 71880 -13.3258 -12.1598 -122.708 -56.6403 77.5084 155.475 -69.4644 8.83934 32.2919 TIMING: 71880 CPU: 431.875, 0.00576842/step Wall: 431.875, 0.00576842/step, 0.000192281 hours remaining, 245.191406 MB of memory in use. ENERGY: 71880 2519.4567 14010.9730 14095.8273 157.2712 -234036.9044 8772.6628 98.6065 0.0000 30350.9611 -164031.1458 174.4274 -194382.1069 -163815.6269 174.8305 -91.4060 -54.9359 749772.7824 32.4167 32.1582 PRESSURE: 71920 -112.817 -34.3581 46.754 -63.5663 40.0683 -89.7648 79.9225 -118.867 -73.05 GPRESSURE: 71920 -72.3189 7.60259 93.6345 -67.5687 59.7385 -89.8544 19.4218 -97.7297 -50.3662 PRESSAVG: 71920 39.8875 -18.7166 -116.458 -59.6553 -10.8534 51.9939 -64.4014 -26.8413 -26.73 GPRESSAVG: 71920 41.8159 -14.0895 -117.085 -61.09 -11.7316 56.3872 -58.4473 -31.4624 -27.7954 TIMING: 71920 CPU: 432.104, 0.00572358/step Wall: 432.104, 0.00572358/step, 0.000127191 hours remaining, 245.230469 MB of memory in use. ENERGY: 71920 2496.8040 13991.7981 14121.3740 153.7258 -234195.3996 8896.3414 89.7417 0.0000 30451.4081 -163994.2064 175.0047 -194445.6145 -163777.4579 175.1368 -48.5995 -20.9822 749219.6696 0.7680 0.7630 PRESSURE: 71960 22.7909 -92.4163 -32.0692 -80.8057 -68.0496 72.2934 -107.759 121.162 -159.152 GPRESSURE: 71960 106.596 -9.76393 42.568 -144.111 -104.108 15.4492 -85.087 102.556 -119.495 PRESSAVG: 71960 -24.426 -55.4907 11.9215 -65.475 47.8688 56.4269 -14.7428 69.3219 -13.1616 GPRESSAVG: 71960 -23.9525 -50.2945 16.4216 -64.3309 47.1405 54.1705 -20.2313 67.0311 -13.7737 TIMING: 71960 CPU: 432.332, 0.00569654/step Wall: 432.332, 0.00569654/step, 6.32949e-05 hours remaining, 245.230469 MB of memory in use. ENERGY: 71960 2494.6487 14035.6964 14127.8614 161.0987 -234059.7336 8854.9543 82.8871 0.0000 30445.9192 -163856.6679 174.9731 -194302.5871 -163641.5945 175.1834 -68.1369 -39.0025 749411.6672 3.4271 3.1381 PRESSURE: 72000 -260.612 -18.3507 -24.2453 -14.273 -167.829 27.1442 -84.9546 71.9993 103.271 GPRESSURE: 72000 -208.056 -89.6091 -93.1889 -73.5902 -88.271 6.69154 -80.6886 96.8354 65.9572 PRESSAVG: 72000 -6.04926 -17.3071 -25.33 -4.53614 -33.5654 -16.6373 -100.515 39.7685 60.7829 GPRESSAVG: 72000 -7.89286 -21.8763 -28.8826 -6.34383 -29.1673 -11.3648 -101.85 43.9023 56.7314 TIMING: 72000 CPU: 432.56, 0.00571308/step Wall: 432.56, 0.00571309/step, 0 hours remaining, 245.230469 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: 72000 2487.0447 14017.3770 14149.2741 164.1253 -234015.4989 8763.0025 88.2952 0.0000 30581.0344 -163765.3456 175.7496 -194346.3800 -163553.9200 175.4409 -108.3899 -76.7900 749356.1810 7.0561 6.5571 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 72000 WRITING COORDINATES TO RESTART FILE AT STEP 72000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 72000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 179 TCL: Setting parameter langevinpistontemp to 179 TCL: Running for 600 steps PRESSURE: 72000 -259.803 -19.0095 -25.0098 -14.9316 -164.37 26.3472 -85.719 71.2025 105.318 GPRESSURE: 72000 -207.543 -89.7993 -93.3104 -73.7802 -88.6239 6.22374 -80.8101 96.3679 65.1693 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 72000 2487.0447 14017.3770 14149.2741 164.1253 -234015.4981 8763.0026 88.2952 0.0000 30580.2551 -163766.1241 175.7451 -194346.3792 -163552.2785 175.7451 -106.2852 -76.9992 749356.1810 -106.2852 -76.9992 PRESSURE: 72040 2.85823 -37.5664 -43.4939 -33.6535 117.597 -26.5042 -124.977 -49.4107 214.457 GPRESSURE: 72040 67.4776 27.6905 -4.85797 -12.8856 105.263 36.5151 -101.75 -32.1716 269.638 PRESSAVG: 72040 -32.3568 0.899336 30.3758 7.0281 8.09544 -2.63446 -38.253 3.16693 -22.5866 GPRESSAVG: 72040 -28.067 -3.03066 31.3755 12.053 -1.22261 -5.242 -38.2347 1.6471 -15.7501 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72040 CPU: 432.821, 0.00570591/step Wall: 432.821, 0.00570591/step, 0.000887587 hours remaining, 245.230469 MB of memory in use. ENERGY: 72040 2522.3522 13891.8934 14144.8399 166.7768 -234332.2679 9248.2218 91.1552 0.0000 30516.0600 -163750.9686 175.3762 -194267.0287 -163536.9927 175.6671 111.6374 147.4597 748144.3996 -15.6160 -15.0132 PRESSURE: 72080 292.582 25.1124 127.203 9.42431 198.221 13.3378 62.0615 -3.04235 -247.632 GPRESSURE: 72080 262.59 -30.1207 141.687 -28.9702 228.801 53.7877 154.734 86.2316 -152.177 PRESSAVG: 72080 20.449 -63.9083 126.705 -69.763 49.266 51.4176 41.1754 26.6717 27.2179 GPRESSAVG: 72080 13.553 -62.6025 128.282 -71.2153 57.3863 59.2351 50.9419 27.4168 23.3148 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72080 CPU: 433.05, 0.00570706/step Wall: 433.05, 0.00570705/step, 0.000824352 hours remaining, 245.230469 MB of memory in use. ENERGY: 72080 2530.8421 13947.1926 14132.2634 159.2289 -234225.2897 9067.0880 95.8514 0.0000 30653.6926 -163639.1307 176.1672 -194292.8233 -163422.6837 176.2055 81.0568 113.0714 748164.7233 32.3110 31.4180 PRESSURE: 72120 47.1377 21.9915 204.018 21.5698 -244.689 125.679 169.485 92.6412 -95.823 GPRESSURE: 72120 47.4639 -47.1261 130.411 36.7309 -217.039 91.4236 129.903 72.8095 -48.7285 PRESSAVG: 72120 35.4797 -6.98398 88.466 -19.9984 -100.466 71.2012 44.8777 44.0094 1.01045 GPRESSAVG: 72120 40.5759 -8.11971 87.0109 -21.8164 -106.209 62.8206 33.4959 40.8582 3.20793 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72120 CPU: 433.278, 0.00569941/step Wall: 433.278, 0.00569941/step, 0.000759922 hours remaining, 245.230469 MB of memory in use. ENERGY: 72120 2495.8823 13947.3409 14144.3615 164.3516 -233890.1576 8693.7076 92.5213 0.0000 30656.9164 -163695.0760 176.1857 -194351.9924 -163472.7804 175.9157 -97.7913 -72.7678 749448.0869 -21.3254 -20.8085 PRESSURE: 72160 -161.532 -16.6151 158.448 -12.371 131.646 -100.207 177.336 -54.4132 324.419 GPRESSURE: 72160 -111.87 31.7912 194.109 14.3697 181.594 -108.345 109.046 -78.2846 317.38 PRESSAVG: 72160 21.5925 -18.5623 117.196 -12.045 -12.8455 -40.8407 92.9962 -25.6794 -23.8968 GPRESSAVG: 72160 18.9086 -17.089 124.08 -9.60374 -9.08226 -39.3938 98.2851 -23.3429 -24.8974 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72160 CPU: 433.506, 0.00571188/step Wall: 433.506, 0.00571188/step, 0.000698118 hours remaining, 245.230469 MB of memory in use. ENERGY: 72160 2496.2058 13943.4349 14116.3170 147.8568 -234398.8689 9205.1584 85.9173 0.0000 30767.3347 -163636.6440 176.8203 -194403.9787 -163416.1063 175.8992 98.1775 129.0347 749115.3517 -5.0499 -5.0237 LDB: ============= START OF LOAD BALANCING ============== 446.097 LDB: ============== END OF LOAD BALANCING =============== 446.097 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 446.098 PRESSURE: 72200 -17.8692 -100.945 -168.978 -61.2554 -210.591 -128.958 -95.6484 -36.4953 -237.742 GPRESSURE: 72200 -53.4108 -32.9462 -250.345 -93.0819 -141.435 -84.481 -28.792 -79.893 -171.652 PRESSAVG: 72200 71.7165 23.4967 -60.4829 38.6913 -15.2532 -79.246 2.1334 1.33257 11.7352 GPRESSAVG: 72200 72.9708 25.3269 -64.2679 39.9333 -16.4928 -75.8116 7.34772 -3.70542 11.5755 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72200 CPU: 433.737, 0.00577949/step Wall: 433.737, 0.0057795/step, 0.000642166 hours remaining, 244.191406 MB of memory in use. ENERGY: 72200 2527.5846 13906.0362 14107.6958 165.7684 -234004.1766 8827.7481 93.5772 0.0000 30808.0300 -163567.7363 177.0542 -194375.7663 -163343.8279 176.2967 -155.4008 -122.1659 749598.0243 22.7328 22.6845 PRESSURE: 72240 -125.592 84.0588 -171.223 132.044 -115.558 -65.7748 -98.8953 52.4136 -39.8625 GPRESSURE: 72240 -51.1933 59.5005 -180.785 135.973 -58.316 -39.3278 -76.4647 25.6404 -64.9188 PRESSAVG: 72240 -26.3219 -3.09166 -138.76 44.4248 40.9162 -44.0419 -66.4729 54.9319 -59.1967 GPRESSAVG: 72240 -29.3576 -3.67858 -145.025 34.0727 43.3327 -45.6967 -68.0457 58.2032 -58.7343 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72240 CPU: 433.966, 0.00571666/step Wall: 433.966, 0.00571666/step, 0.000571666 hours remaining, 244.410156 MB of memory in use. ENERGY: 72240 2582.0583 13909.8063 14123.9333 161.6682 -234170.1907 8947.5338 92.2914 0.0000 30802.2742 -163550.6250 177.0211 -194352.8993 -163332.7364 176.3162 -93.6709 -58.1427 749415.8960 -14.8675 -14.9197 LDB: ============= START OF LOAD BALANCING ============== 446.671 LDB: Largest compute 2321 load 0.065722 is 18.2% of average load 0.361520 LDB: Average compute 0.009978 is 2.8% of average load 0.361520 LDB: TIME 446.673 LOAD: AVG 0.36152 MAX 0.402268 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 None MEM: 244.41 MB LDB: TIME 446.673 LOAD: AVG 0.36152 MAX 0.402268 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 244.41 MB LDB: TIME 446.673 LOAD: AVG 0.36152 MAX 0.402268 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 244.41 MB LDB: ============== END OF LOAD BALANCING =============== 446.675 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 446.678 PRESSURE: 72280 -90.3655 31.7608 32.1505 29.2715 -33.9199 -39.5666 91.1172 53.4045 -276.108 GPRESSURE: 72280 -123.537 7.80608 64.7614 44.0288 12.0216 -94.2212 -2.44216 82.8986 -191.555 PRESSAVG: 72280 4.81302 -40.8157 -62.0568 -9.52286 -47.5802 -55.9526 12.1417 57.2274 3.97282 GPRESSAVG: 72280 7.40908 -32.1811 -63.3835 -5.28255 -54.0483 -53.5064 12.6935 56.4463 6.75478 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72280 CPU: 434.203, 0.00591587/step Wall: 434.203, 0.00591586/step, 0.000525854 hours remaining, 244.191406 MB of memory in use. ENERGY: 72280 2525.8514 14033.5769 14089.4818 144.9861 -233957.8995 8694.3484 93.7319 0.0000 30811.7720 -163564.1510 177.0757 -194375.9229 -163351.8434 176.5516 -133.4645 -101.0233 749957.1692 -12.9314 -13.2948 PRESSURE: 72320 -161.641 -54.9897 30.8862 -107.964 -119.77 116.048 70.6136 130.946 -35.8148 GPRESSURE: 72320 -95.8171 -71.0346 14.3377 -97.0939 -133.957 104.418 -23.6764 117.375 -7.89527 PRESSAVG: 72320 15.4604 40.7298 7.56476 12.0507 -16.8218 7.74014 56.4849 66.847 -19.7282 GPRESSAVG: 72320 15.4957 28.8438 19.0064 8.62597 -13.3007 3.3465 38.7961 65.5775 -23.7362 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72320 CPU: 434.43, 0.00569441/step Wall: 434.43, 0.00569442/step, 0.000442899 hours remaining, 244.429688 MB of memory in use. ENERGY: 72320 2495.5014 14042.9129 14141.1701 171.0538 -233931.3609 8777.6094 89.5018 0.0000 30676.2054 -163537.4060 176.2966 -194213.6114 -163319.5402 176.5683 -105.7421 -79.2232 749769.1894 -7.0299 -7.1804 PRESSURE: 72360 -141.365 149.578 74.883 65.2324 136.86 144.968 -3.28162 95.4822 -122.383 GPRESSURE: 72360 -100.941 156.262 81.9597 -26.423 211.376 140.452 52.4806 36.2888 -137.154 PRESSAVG: 72360 -33.5663 -1.70917 7.96107 -77.0057 -0.227508 64.1994 -10.1358 35.1504 24.906 GPRESSAVG: 72360 -33.2191 8.31424 4.07583 -71.7228 -0.794284 64.626 2.16907 37.9761 25.9608 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72360 CPU: 434.657, 0.00566618/step Wall: 434.657, 0.00566618/step, 0.000377745 hours remaining, 244.429688 MB of memory in use. ENERGY: 72360 2544.9330 14027.9740 14152.2868 171.2111 -234089.3870 8901.8806 95.1774 0.0000 30669.6405 -163526.2835 176.2588 -194195.9240 -163309.3145 176.3382 -42.2961 -8.9064 749462.8758 -2.9626 -2.6842 PRESSURE: 72400 -138.05 24.7178 310.546 -60.4923 139.749 -0.863201 247.4 -53.1922 -12.9546 GPRESSURE: 72400 -77.8847 -28.7857 292.131 -53.4785 176.523 37.0709 233.823 -95.1962 -15.7685 PRESSAVG: 72400 52.6519 106.848 144.311 22.0968 101.018 37.6169 62.991 2.32953 -24.0692 GPRESSAVG: 72400 47.3409 96.3952 140.866 27.9768 104.822 35.6612 65.6415 1.72486 -23.2257 TIMING: 72400 CPU: 434.883, 0.00565418/step Wall: 434.883, 0.00565419/step, 0.000314122 hours remaining, 244.351562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 72400 2569.7037 14000.0703 14151.4709 160.5165 -233838.1681 8765.8589 92.0170 0.0000 30571.9644 -163526.5664 175.6975 -194098.5308 -163317.6177 176.6667 -3.7516 27.6234 749428.0319 43.2002 42.9790 PRESSURE: 72440 -40.8318 -145.22 167.352 -229.613 193.702 34.8814 92.7456 -48.068 -197.837 GPRESSURE: 72440 40.3577 -66.5612 103.033 -244.04 159.512 27.9419 141.408 -86.6965 -141.093 PRESSAVG: 72440 -2.62571 -31.6838 68.4374 -121.514 -27.6498 -30.4425 5.36634 -119.264 -18.2911 GPRESSAVG: 72440 4.96302 -34.2132 68.0365 -118.48 -30.5614 -23.1804 12.7667 -111.649 -22.0717 TIMING: 72440 CPU: 435.111, 0.0057047/step Wall: 435.111, 0.00570469/step, 0.000253542 hours remaining, 244.351562 MB of memory in use. ENERGY: 72440 2579.6063 14082.0088 14134.3307 169.2534 -234338.1222 9108.2297 87.0939 0.0000 30773.4127 -163404.1866 176.8552 -194177.5993 -163186.7113 176.4313 -14.9888 19.5923 748915.1947 -16.1889 -15.8900 PRESSURE: 72480 344.469 -7.21024 70.5424 -32.6952 186.239 19.6734 -16.2691 -10.9344 373.268 GPRESSURE: 72480 371.809 71.5306 10.8225 -15.0037 249.226 34.3308 -72.8292 -36.9616 366.249 PRESSAVG: 72480 -40.1805 48.5158 110.492 -5.44862 -48.608 65.8263 31.5932 7.99499 37.5329 GPRESSAVG: 72480 -48.3484 54.3199 106.091 -12.0593 -43.3727 55.1896 15.2648 1.51533 40.192 TIMING: 72480 CPU: 435.341, 0.00574064/step Wall: 435.341, 0.00574065/step, 0.000191355 hours remaining, 244.351562 MB of memory in use. ENERGY: 72480 2500.8028 13986.2320 14144.5922 151.8631 -234232.7159 9165.3250 89.3170 0.0000 30744.3940 -163450.1898 176.6885 -194194.5838 -163230.6324 176.8985 301.3254 329.0946 748664.7182 -17.0852 -17.1764 PRESSURE: 72520 -49.7323 13.9756 128.397 57.4706 189.589 19.8057 4.50988 32.3033 168.472 GPRESSURE: 72520 22.0944 38.5735 128.043 65.874 218.936 -16.1548 44.5722 89.509 184.308 PRESSAVG: 72520 76.511 -87.7872 62.482 -79.7291 10.584 -64.0339 -38.112 -79.8708 -17.57 GPRESSAVG: 72520 84.5726 -83.2636 63.198 -89.2535 3.0938 -58.2 -27.716 -71.5489 -18.1435 TIMING: 72520 CPU: 435.57, 0.00572909/step Wall: 435.57, 0.00572909/step, 0.000127313 hours remaining, 244.351562 MB of memory in use. ENERGY: 72520 2567.1895 14034.0960 14119.0480 165.2867 -234414.6452 9210.9601 86.4466 0.0000 30832.4031 -163399.2152 177.1942 -194231.6184 -163178.2125 176.3402 102.7761 141.7793 747817.0337 23.1750 23.1743 PRESSURE: 72560 21.8457 -205.302 -59.3746 -159.038 -124.248 -2.74749 -145.4 42.4396 -72.9046 GPRESSURE: 72560 67.671 -252.898 -72.463 -118.918 -69.0047 72.1498 -69.5658 81.3449 -83.5965 PRESSAVG: 72560 32.5512 -94.88 138.755 -38.6301 -13.7019 41.3575 17.3094 65.3251 9.22684 GPRESSAVG: 72560 24.7617 -104.065 144.044 -26.3311 -6.39225 45.1451 13.3828 54.0846 8.18878 TIMING: 72560 CPU: 435.798, 0.00569583/step Wall: 435.798, 0.00569582/step, 6.32869e-05 hours remaining, 244.351562 MB of memory in use. ENERGY: 72560 2535.3301 13894.2532 14124.0432 165.9893 -233867.2398 8878.4368 86.8700 0.0000 30747.9933 -163434.3239 176.7091 -194182.3172 -163210.5542 176.8194 -58.4358 -28.3101 748890.1819 9.3587 8.8527 PRESSURE: 72600 -314.224 -102.39 98.3187 -86.0612 -197.805 -49.7005 64.7993 12.166 -394.777 GPRESSURE: 72600 -277.938 -203.777 111.852 -111.445 -132.634 -89.5133 36.5905 26.0391 -394.151 PRESSAVG: 72600 -17.2046 -68.2775 117.339 -37.7875 -22.5777 -8.51051 63.4158 43.051 -55.819 GPRESSAVG: 72600 -13.543 -66.8723 116.328 -50.7965 -25.8006 -10.766 64.8334 45.0545 -57.3318 TIMING: 72600 CPU: 436.024, 0.00565853/step Wall: 436.024, 0.00565853/step, 0 hours remaining, 244.351562 MB of memory in use. ENERGY: 72600 2525.4578 14117.3516 14176.9628 167.0077 -233847.2354 8663.7824 87.8211 0.0000 30675.1534 -163433.6986 176.2905 -194108.8520 -163214.0874 176.3987 -302.2686 -268.2412 748703.5350 -31.8671 -32.2251 TCL: Setting parameter langevintemp to 180 TCL: Setting parameter langevinpistontemp to 180 TCL: Running for 600 steps PRESSURE: 72600 -314.654 -103.557 95.859 -87.2278 -198.643 -49.5636 62.3394 12.3032 -394.95 GPRESSURE: 72600 -278.268 -203.956 112.015 -111.624 -133.108 -89.4906 36.7531 26.062 -393.124 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 72600 2525.4578 14117.3516 14176.9628 167.0077 -233847.2354 8663.7825 87.8211 0.0000 30674.3710 -163434.4809 176.2860 -194108.8519 -163218.5626 176.2860 -302.7490 -268.1665 748703.5350 -302.7490 -268.1665 PRESSURE: 72640 -35.4819 123.137 193.733 138.422 -177.592 -46.3854 222.148 38.7495 13.0449 GPRESSURE: 72640 21.3583 52.2542 193.437 171.82 -135.202 -33.4551 139.259 57.9657 -9.65878 PRESSAVG: 72640 -12.8833 -15.692 51.5353 5.38372 -41.1734 -21.1942 56.1916 60.748 26.9484 GPRESSAVG: 72640 -17.482 -12.6954 48.247 16.3038 -41.562 -23.521 56.2357 61.646 31.0458 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72640 CPU: 436.265, 0.00568831/step Wall: 436.265, 0.0056883/step, 0.000884847 hours remaining, 244.351562 MB of memory in use. ENERGY: 72640 2554.3190 14088.1304 14116.5681 152.8909 -234064.1603 8903.7970 92.1481 0.0000 30760.3298 -163395.9770 176.7800 -194156.3068 -163175.8540 176.9809 -66.6765 -41.1676 748852.9000 -9.0361 -9.3327 PRESSURE: 72680 -304.673 -111.455 -81.7251 -126.299 42.0751 0.244195 2.50654 6.4267 -151.295 GPRESSURE: 72680 -246.778 -49.8086 -86.3469 -142.538 -1.70576 23.5785 81.4244 -41.146 -73.2474 PRESSAVG: 72680 -59.9805 15.8155 -62.9968 12.2804 72.0559 -52.4285 -5.06542 -2.15266 -42.2805 GPRESSAVG: 72680 -59.2241 18.261 -61.9549 4.53508 70.639 -49.537 -1.83915 -2.66382 -41.8592 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72680 CPU: 436.491, 0.00565382/step Wall: 436.491, 0.00565382/step, 0.000816663 hours remaining, 244.351562 MB of memory in use. ENERGY: 72680 2552.5245 14016.4646 14132.8771 163.0730 -234151.5087 9077.5294 85.1567 0.0000 30801.9214 -163321.9620 177.0191 -194123.8834 -163099.2456 177.1379 -137.9643 -107.2436 748718.4816 -10.0684 -10.1481 PRESSURE: 72720 -175.981 -44.9039 -56.0878 -45.4587 -281.651 -15.6649 58.3811 -63.1013 -573.89 GPRESSURE: 72720 -161.941 -55.2974 19.1814 -54.3629 -168.778 37.5037 14.8866 -156.168 -596.663 PRESSAVG: 72720 36.9974 -34.8986 -96.0735 -41.7503 -42.0825 -6.8527 5.37553 -37.395 11.8473 GPRESSAVG: 72720 40.7533 -31.9304 -90.6183 -40.6773 -41.5629 -5.03796 2.98726 -37.284 8.14321 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72720 CPU: 436.718, 0.0056861/step Wall: 436.718, 0.00568611/step, 0.000758148 hours remaining, 244.351562 MB of memory in use. ENERGY: 72720 2519.3575 14007.9101 14085.3316 170.6454 -233628.5845 8596.5129 87.1089 0.0000 30880.0899 -163281.6281 177.4683 -194161.7181 -163060.3101 177.1823 -343.8409 -309.1274 749701.2056 2.2541 2.4445 PRESSURE: 72760 -101.039 -135.219 51.6252 -116.575 -83.388 72.0166 145.502 -2.17831 -152.479 GPRESSURE: 72760 -101.964 -88.359 68.9582 -28.9403 -64.2593 87.0335 74.7201 21.7098 -90.4815 PRESSAVG: 72760 13.4446 -99.8268 -51.9902 -93.8217 -37.3736 0.886319 56.5226 -65.4303 16.6045 GPRESSAVG: 72760 7.4888 -102.241 -53.6531 -90.2057 -33.5036 -1.47419 56.7813 -73.2234 18.372 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72760 CPU: 436.945, 0.00568022/step Wall: 436.945, 0.00568022/step, 0.000694249 hours remaining, 244.351562 MB of memory in use. ENERGY: 72760 2550.9067 14026.7789 14111.3144 155.2037 -234041.0855 8959.6509 87.1649 0.0000 30887.9277 -163262.1383 177.5133 -194150.0660 -163046.7773 177.1540 -112.3018 -85.5683 748274.7616 -2.4415 -2.5476 PRESSURE: 72800 -124.525 -80.238 51.2849 -28.379 -234.52 -100.302 67.7195 -141.915 -41.5621 GPRESSURE: 72800 -29.0944 -140.571 -1.16926 -69.826 -209.613 -120.471 23.1303 -68.4602 -55.6528 PRESSAVG: 72800 78.8941 -24.9569 -16.0115 13.3094 -87.8162 -6.01839 46.1623 -63.3807 8.02071 GPRESSAVG: 72800 83.4052 -30.7571 -16.4066 15.3088 -90.2931 -7.69311 48.0173 -49.5014 6.16272 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72800 CPU: 437.172, 0.00565587/step Wall: 437.172, 0.00565588/step, 0.000628431 hours remaining, 244.351562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 72800 2531.0419 14091.2082 14111.8237 155.8135 -233988.7789 8855.5818 93.8115 0.0000 30887.1050 -163262.3933 177.5086 -194149.4983 -163039.4130 177.1950 -133.5356 -98.1199 748227.5712 -0.3005 -0.2417 PRESSURE: 72840 72.4493 -83.4986 -101.037 -31.4408 -97.393 98.5718 -150.53 50.5213 -22.1157 GPRESSURE: 72840 113.502 -12.9959 -120.084 -6.2615 -114.193 15.606 -50.5431 -85.9387 41.1022 PRESSAVG: 72840 18.6656 -102.627 -13.2232 -46.155 -56.9108 17.7933 -34.9967 -29.3931 10.1958 GPRESSAVG: 72840 20.4092 -104.951 -17.2047 -42.8263 -59.2258 14.8362 -36.2767 -36.1506 11.7355 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72840 CPU: 437.397, 0.00563531/step Wall: 437.397, 0.00563531/step, 0.000563531 hours remaining, 244.351562 MB of memory in use. ENERGY: 72840 2551.6929 14131.2596 14124.0687 162.0177 -233839.7883 8749.2833 90.1773 0.0000 30783.0260 -163248.2627 176.9105 -194031.2887 -163022.3891 177.0411 -15.6865 13.4705 748884.8323 -9.3498 -9.0270 PRESSURE: 72880 -188.584 87.0331 75.7496 109.074 -170.45 -149.726 42.4279 -128.473 61.8527 GPRESSURE: 72880 -163.196 58.8632 93.2112 62.8692 -111.512 -142.264 16.7449 -165.78 95.5736 PRESSAVG: 72880 35.4593 3.60144 80.5599 38.6395 -25.6639 -62.1739 23.0854 -68.175 26.8776 GPRESSAVG: 72880 37.9666 2.52566 89.9227 37.9474 -25.1517 -58.5763 20.6675 -73.7852 24.7882 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72880 CPU: 437.626, 0.00571788/step Wall: 437.626, 0.00571788/step, 0.000508256 hours remaining, 244.351562 MB of memory in use. ENERGY: 72880 2529.0695 14088.8963 14088.1388 175.8884 -233985.1878 9027.4072 90.5612 0.0000 30845.0985 -163140.1278 177.2672 -193985.2263 -162929.0656 177.2093 -99.0606 -59.7114 749817.7227 12.2243 12.5343 PRESSURE: 72920 -76.409 -121.675 -15.6916 -113.247 -110.64 26.0019 7.91718 29.8463 -483.449 GPRESSURE: 72920 4.02561 -87.4454 44.1331 -80.456 -133.572 79.6941 31.5337 22.458 -439.677 PRESSAVG: 72920 -9.10809 25.7108 82.7492 43.9281 -36.3087 -29.1255 91.4762 -20.3472 -11.2082 GPRESSAVG: 72920 -13.2116 30.1342 78.7217 38.1003 -35.8205 -29.977 91.0232 -12.3251 -8.91659 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72920 CPU: 437.856, 0.00575282/step Wall: 437.856, 0.00575282/step, 0.000447442 hours remaining, 244.351562 MB of memory in use. ENERGY: 72920 2544.6104 14153.7476 14061.6069 153.5222 -233993.8293 9039.7838 90.7890 0.0000 30867.5347 -163082.2348 177.3961 -193949.7695 -162870.4948 177.5858 -223.4993 -189.7410 749066.5161 -18.8750 -19.3162 PRESSURE: 72960 22.723 85.5411 -110.619 89.328 105.889 -103.806 -103.493 -106.017 -70.7726 GPRESSURE: 72960 47.3728 61.097 -122.058 50.0064 166.77 -187.651 -69.6255 -49.3045 -52.0059 PRESSAVG: 72960 -12.8697 25.5217 15.0019 24.6798 -14.3983 34.5623 27.77 37.4588 13.335 GPRESSAVG: 72960 -10.7487 25.9415 12.8803 26.3693 -14.944 33.234 30.422 39.5063 10.9354 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72960 CPU: 438.085, 0.00573855/step Wall: 438.085, 0.00573855/step, 0.00038257 hours remaining, 244.351562 MB of memory in use. ENERGY: 72960 2562.0194 14066.7250 14154.4763 158.4984 -233965.7641 8981.0822 86.2222 0.0000 30896.5022 -163060.2385 177.5626 -193956.7406 -162839.4223 177.8818 19.2799 54.0456 749307.4258 -4.6443 -4.9191 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 73000 WRITING COORDINATES TO RESTART FILE AT STEP 73000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 73000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 73000 418.564 -55.1362 161.176 -40.938 150.897 110.141 147.235 112.383 155.294 GPRESSURE: 73000 414.583 -16.2338 152.366 29.7743 197.959 93.5736 233.65 41.7422 202.371 PRESSAVG: 73000 54.3622 8.98901 96.6809 21.496 7.99213 -98.1786 92.1542 -96.907 -19.6693 GPRESSAVG: 73000 50.3688 7.96105 93.7331 27.9371 11.675 -101.032 88.4888 -98.3135 -20.0095 TIMING: 73000 CPU: 438.435, 0.00873802/step Wall: 438.435, 0.00873802/step, 0.000485445 hours remaining, 244.429688 MB of memory in use. ENERGY: 73000 2519.2414 14142.6912 14145.7619 164.3248 -233751.2722 8889.2776 88.3957 0.0000 30741.5467 -163060.0329 176.6721 -193801.5795 -162840.4780 177.1775 241.5849 271.6375 748682.7287 14.2284 14.0115 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73000 PRESSURE: 73040 -46.573 28.9908 -154.561 46.1472 -350.012 -239.537 -156.391 -242.421 27.6653 GPRESSURE: 73040 69.8919 -51.1994 -126.174 -34.5978 -288.398 -262.251 -199.382 -131.295 -44.9192 PRESSAVG: 73040 -0.536506 -50.9873 105.172 -38.6755 -30.0853 45.2256 107.073 38.4906 8.81173 GPRESSAVG: 73040 6.16023 -56.7932 106.944 -38.8707 -37.5108 46.0412 99.4999 42.4495 9.48971 TIMING: 73040 CPU: 438.667, 0.00580234/step Wall: 438.667, 0.00580234/step, 0.000257882 hours remaining, 244.429688 MB of memory in use. ENERGY: 73040 2540.7432 14112.3594 14149.7846 151.0721 -233602.3641 8535.3997 90.5182 0.0000 30943.9423 -163078.5445 177.8353 -194022.4867 -162855.4733 177.7218 -122.9731 -87.8086 749004.4478 -7.2700 -7.2870 PRESSURE: 73080 137.1 -85.3514 101.779 -77.0206 16.3146 -53.9674 87.7521 2.41499 -194.175 GPRESSURE: 73080 171.098 -20.8135 134.93 -99.4314 -21.8961 -94.2845 -23.7451 -2.48141 -99.3575 PRESSAVG: 73080 18.6748 -67.5107 -48.3462 -49.8369 -135.975 45.5492 -54.4817 66.7922 -23.6006 GPRESSAVG: 73080 9.47841 -51.5716 -49.7866 -65.0106 -129.921 44.9271 -48.1814 62.7095 -20.145 TIMING: 73080 CPU: 438.898, 0.00576932/step Wall: 438.898, 0.00576933/step, 0.000192311 hours remaining, 244.429688 MB of memory in use. ENERGY: 73080 2491.6656 14036.9373 14139.7669 160.6948 -233990.9462 8954.7714 89.2101 0.0000 31033.1967 -163084.7034 178.3482 -194117.9001 -162862.0328 177.8625 -13.5870 16.6149 749148.1643 -46.9671 -46.8624 PRESSURE: 73120 -38.329 33.2652 101.904 44.7606 -215.755 -136.147 57.1191 -72.3298 254.689 GPRESSURE: 73120 13.3977 9.68072 94.5016 50.6911 -125.531 -78.4117 43.5821 -94.192 210.907 PRESSAVG: 73120 70.7799 -75.8805 2.1393 -72.693 -72.5424 -3.70634 -32.7184 56.2025 17.45 GPRESSAVG: 73120 80.2312 -76.4546 7.68125 -65.633 -76.3795 -2.96193 -31.9646 60.446 11.1423 TIMING: 73120 CPU: 439.129, 0.0057748/step Wall: 439.129, 0.0057748/step, 0.000128329 hours remaining, 244.429688 MB of memory in use. ENERGY: 73120 2562.6508 14065.6392 14080.5766 174.6532 -233720.0685 8729.2399 89.2566 0.0000 30993.4537 -163024.5985 178.1198 -194018.0522 -162805.6776 177.9067 0.2016 32.9247 749517.7381 5.2292 4.9980 PRESSURE: 73160 181.492 77.1677 77.6488 77.1068 29.7879 -200.078 31.7933 -154.101 -306.569 GPRESSURE: 73160 245.03 140.553 82.6246 75.3197 23.8084 -173.709 10.2255 -66.5782 -261.907 PRESSAVG: 73160 63.6401 3.3751 -46.8387 14.9332 -99.7365 -53.4914 -96.8305 5.78514 -14.9638 GPRESSAVG: 73160 59.1063 -10.6093 -45.0539 16.8037 -94.6657 -57.7313 -97.0507 4.37719 -14.9114 TIMING: 73160 CPU: 439.358, 0.00573727/step Wall: 439.358, 0.00573727/step, 6.37474e-05 hours remaining, 244.429688 MB of memory in use. ENERGY: 73160 2508.8332 14106.2734 14090.8004 168.7036 -234042.8123 9030.6750 87.9227 0.0000 31033.6336 -163015.9704 178.3507 -194049.6040 -162787.8664 177.8136 -31.7631 2.3105 748839.3680 -17.0201 -16.8236 PRESSURE: 73200 -4.63265 20.3486 53.6426 7.04272 -332.787 -19.5158 24.5467 -6.67485 207.176 GPRESSURE: 73200 -6.48447 88.3228 51.4596 39.3045 -326.734 46.8638 -19.2236 -53.7214 299.531 PRESSAVG: 73200 98.0512 -27.37 8.53256 -32.069 -145.91 39.1762 -21.653 63.7737 46.8887 GPRESSAVG: 73200 95.1555 -15.5983 5.57109 -30.9262 -148.085 48.4195 -13.1727 56.7504 52.1555 TIMING: 73200 CPU: 439.585, 0.00566431/step Wall: 439.585, 0.00566431/step, 0 hours remaining, 244.429688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 73200 2579.0177 14064.4533 14119.8775 171.2874 -234168.3918 9082.1731 93.2655 0.0000 31000.4775 -163057.8398 178.1602 -194058.3173 -162839.4253 177.8707 -43.4145 -11.2292 749234.4416 -0.3232 -0.2582 TCL: Setting parameter langevintemp to 181 TCL: Setting parameter langevinpistontemp to 181 TCL: Running for 600 steps PRESSURE: 73200 -6.21533 21.2279 54.8528 7.92206 -331.729 -20.1295 25.7569 -7.28885 206.628 GPRESSURE: 73200 -6.8224 88.664 51.5297 39.6457 -326.628 47.1543 -19.1533 -53.4312 299.552 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 73200 2579.0177 14064.4533 14119.8775 171.2874 -234168.3921 9082.1731 93.2655 0.0000 30999.6855 -163058.6321 178.1556 -194058.3176 -162839.9753 178.1556 -43.7722 -11.2996 749234.4416 -43.7722 -11.2996 PRESSURE: 73240 136.832 124.071 -6.70938 120.282 207.531 -54.881 -29.1909 -30.3066 335.91 GPRESSURE: 73240 180.918 -57.0102 20.5878 128.34 211.519 -106.121 -41.0529 44.1656 373.553 PRESSAVG: 73240 56.3001 3.79623 109.702 -6.83028 -25.0084 -18.8447 81.6392 0.10266 2.06521 GPRESSAVG: 73240 57.4097 0.0443361 107.023 -19.2953 -24.1011 -20.4636 72.3684 3.66005 1.05772 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 73240 CPU: 439.826, 0.00573327/step Wall: 439.826, 0.00573327/step, 0.000891842 hours remaining, 244.429688 MB of memory in use. ENERGY: 73240 2529.4264 14003.6589 14102.5202 157.4566 -234106.9304 9116.1091 95.1986 0.0000 31003.8228 -163098.7378 178.1794 -194102.5605 -162877.6302 177.8676 226.7579 255.3300 749346.8790 11.1190 11.4554 PRESSURE: 73280 -267.321 31.0699 -27.3768 74.0551 -32.4908 167.27 -19.7209 182.523 171.653 GPRESSURE: 73280 -205.015 67.6968 65.1814 43.5204 -10.0341 176.375 -86.186 219.528 185.199 PRESSAVG: 73280 -161.988 -42.2812 40.3165 -19.6203 126.722 85.4241 20.7377 112.585 -23.2118 GPRESSAVG: 73280 -155.351 -39.2268 43.3814 -1.2801 119.723 77.605 19.9799 114.314 -24.7237 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 73280 CPU: 440.055, 0.00571892/step Wall: 440.055, 0.00571892/step, 0.000826066 hours remaining, 244.429688 MB of memory in use. ENERGY: 73280 2629.3397 14188.6081 14135.6063 162.8463 -233692.8325 8647.8009 96.7402 0.0000 30772.0198 -163059.8713 176.8472 -193831.8910 -162847.7932 177.6460 -42.7197 -9.9501 750303.4176 -19.4924 -20.1174 PRESSURE: 73320 -203.992 -14.2123 -277.423 2.23682 -102.307 -13.2822 -227.691 0.477586 516.645 GPRESSURE: 73320 -193.289 -5.55689 -319.26 -90.2636 -6.63474 -55.4947 -266.074 -3.22998 508.11 PRESSAVG: 73320 -19.3601 -33.2912 -82.1963 -4.25247 27.1501 98.1483 -48.1799 115.409 38.7237 GPRESSAVG: 73320 -26.854 -42.3703 -84.6565 -18.3822 36.3423 111.993 -45.858 116 39.0194 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 73320 CPU: 440.284, 0.00573034/step Wall: 440.284, 0.00573034/step, 0.000764046 hours remaining, 244.429688 MB of memory in use. ENERGY: 73320 2533.2912 14181.9696 14136.4541 164.4562 -233704.0474 8620.9566 95.3086 0.0000 30977.2764 -162994.3347 178.0268 -193971.6112 -162773.9869 177.6664 70.1151 102.7286 749655.2472 15.5046 16.1692 PRESSURE: 73360 202.76 43.8979 72.8476 73.6399 30.8539 102.808 86.1175 143.578 284.028 GPRESSURE: 73360 193.538 26.7566 135.631 71.9894 128.976 51.0339 122.814 114.704 284.481 PRESSAVG: 73360 7.33505 -110.311 -52.1994 -85.5059 -7.21957 74.0756 -14.0946 112.924 -13.7583 GPRESSAVG: 73360 11.4252 -98.2897 -55.0397 -84.6767 -7.82147 77.5903 -2.83505 98.8268 -19.034 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 73360 CPU: 440.514, 0.0057526/step Wall: 440.514, 0.0057526/step, 0.000703095 hours remaining, 244.429688 MB of memory in use. ENERGY: 73360 2507.6642 14157.9315 14130.3094 158.9207 -233909.3877 8993.9653 95.8606 0.0000 30871.1529 -162993.5831 177.4169 -193864.7360 -162772.5364 177.9302 172.5471 202.3316 749132.3538 -4.5476 -5.1434 PRESSURE: 73400 -39.4564 23.5955 15.0584 31.1827 290.668 8.78421 -25.3732 29.5501 -330.597 GPRESSURE: 73400 -4.94635 21.733 -59.6252 -30.1798 349.052 -50.7583 -45.56 115.561 -313.71 PRESSAVG: 73400 -21.0102 -127.359 -17.1387 -103.27 27.3575 4.30762 -29.7978 23.2221 10.3612 GPRESSAVG: 73400 -20.7719 -127.837 -13.1181 -96.9972 23.7865 -4.65198 -42.3366 28.8865 13.9678 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 73400 CPU: 440.744, 0.00574871/step Wall: 440.744, 0.00574871/step, 0.000638746 hours remaining, 244.429688 MB of memory in use. ENERGY: 73400 2582.6397 14065.8074 14128.5946 165.5612 -233755.3794 8792.0278 93.0030 0.0000 30995.0212 -162932.7245 178.1288 -193927.7456 -162713.9470 177.7390 -26.4618 10.1318 749386.7154 5.5695 5.6608 PRESSURE: 73440 -4.3296 4.00165 82.5714 -26.4924 -144.586 -12.9391 9.95999 -0.890802 -48.5208 GPRESSURE: 73440 61.8595 51.4822 87.6084 -34.7393 -164.652 6.68741 15.3725 98.2947 9.35796 PRESSAVG: 73440 21.2911 40.7077 32.2516 23.581 -77.3503 16.2707 -25.9575 35.0046 21.9894 GPRESSAVG: 73440 21.5353 32.489 33.7924 15.2714 -78.0908 16.4888 -19.147 44.4238 21.9825 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 73440 CPU: 440.974, 0.00575513/step Wall: 440.974, 0.00575512/step, 0.000575512 hours remaining, 244.429688 MB of memory in use. ENERGY: 73440 2515.0212 14112.8730 14099.6009 169.7461 -233835.3776 8869.8487 95.2078 0.0000 31118.8681 -162854.2118 178.8406 -193973.0799 -162630.5708 178.0096 -65.8123 -31.1448 749661.9703 -11.3566 -11.5243 PRESSURE: 73480 94.6489 179.981 -47.4799 140.908 99.0923 91.7255 -137.771 43.6777 179.171 GPRESSURE: 73480 113.855 143.609 -51.01 150.867 172.414 70.5691 -182.113 -0.891197 190.927 PRESSAVG: 73480 63.043 56.9136 51.3304 17.0666 -54.3373 -20.3722 -29.0829 -35.0014 -2.36664 GPRESSAVG: 73480 62.3486 60.1467 43.7908 29.6568 -53.2898 -18.6236 -36.7659 -37.7439 -2.04842 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 73480 CPU: 441.206, 0.00578935/step Wall: 441.206, 0.00578936/step, 0.00051461 hours remaining, 244.429688 MB of memory in use. ENERGY: 73480 2546.0053 14198.2469 14127.0086 158.0569 -234034.7922 9039.4604 97.6370 0.0000 31098.3060 -162770.0712 178.7224 -193868.3772 -162546.2694 178.5134 124.3041 159.0656 749158.9008 2.1130 2.3368 PRESSURE: 73520 -3.88597 -9.80638 -56.4783 -32.1234 133.711 70.2028 -85.0742 -9.68992 309.583 GPRESSURE: 73520 28.134 16.8738 -34.1401 23.247 176.312 60.5047 -53.5046 58.191 344.163 PRESSAVG: 73520 39.0794 72.9908 26.3916 47.0776 -20.7195 89.0326 -39.1783 22.3946 -6.28408 GPRESSAVG: 73520 35.9466 70.793 35.141 39.3653 -16.0187 85.995 -32.2594 19.7065 -7.55279 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 73520 CPU: 441.435, 0.00572536/step Wall: 441.435, 0.00572536/step, 0.000445306 hours remaining, 244.429688 MB of memory in use. ENERGY: 73520 2537.5879 14076.8466 14155.7899 163.5227 -233913.8053 8936.7298 89.1703 0.0000 31149.1580 -162805.0002 179.0146 -193954.1582 -162588.2784 178.4591 146.4695 182.8695 749277.0895 4.0253 4.1250 PRESSURE: 73560 57.6716 3.88772 37.8483 9.88697 -8.66026 399.436 71.6834 283.625 -60.2839 GPRESSURE: 73560 132.812 60.2775 -15.7072 28.3336 -3.14628 338.71 53.4888 381.004 -40.1943 PRESSAVG: 73560 38.3233 73.4758 -69.5842 65.4283 -1.76351 167.258 -62.9203 65.6017 -24.0716 GPRESSAVG: 73560 41.3287 84.5864 -74.2131 71.9002 -6.23633 170.709 -62.1745 59.9766 -22.116 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 73560 CPU: 441.662, 0.00568764/step Wall: 441.662, 0.00568764/step, 0.000379176 hours remaining, 244.429688 MB of memory in use. ENERGY: 73560 2553.7326 14144.5647 14132.7379 161.1945 -234002.5769 8871.1974 92.8277 0.0000 31216.1376 -162830.1843 179.3996 -194046.3220 -162605.8370 178.3746 -3.7575 29.8237 749144.8542 4.1627 4.3254 PRESSURE: 73600 -257.22 239.195 -20.0197 249.829 -114.836 151.171 20.1468 30.91 -357.359 GPRESSURE: 73600 -189.777 80.8701 -44.3779 223.335 -104.482 127.453 38.2 39.6978 -331.988 PRESSAVG: 73600 -2.77197 45.5535 -2.84964 59.2073 -57.3416 185.209 32.6868 56.6598 7.90919 GPRESSAVG: 73600 -2.85707 31.6471 -0.466 51.8839 -58.3855 181.141 30.7682 66.0881 9.03886 TIMING: 73600 CPU: 441.889, 0.00566264/step Wall: 441.889, 0.00566264/step, 0.000314591 hours remaining, 244.429688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 73600 2580.9963 14109.1785 14130.7985 153.9961 -233485.2113 8586.3812 87.8742 0.0000 31093.4044 -162742.5821 178.6942 -193835.9865 -162520.6352 178.6319 -243.1382 -208.7491 750527.3066 -17.4015 -17.4012 PRESSURE: 73640 -12.8435 -220.891 28.3194 -208.77 -156.366 75.6694 87.7405 32.0155 -51.1167 GPRESSURE: 73640 56.9453 -95.541 35.7904 -79.9612 -120.384 33.4693 -11.2248 109.149 -67.7746 PRESSAVG: 73640 71.449 8.25535 -41.4723 18.1872 -60.837 113.049 4.63464 20.3365 -20.9564 GPRESSAVG: 73640 74.7487 14.3192 -39.1721 25.4196 -62.5156 110.494 2.84504 17.3827 -22.5456 TIMING: 73640 CPU: 442.119, 0.00575237/step Wall: 442.119, 0.00575237/step, 0.000255661 hours remaining, 244.429688 MB of memory in use. ENERGY: 73640 2527.0605 14070.3951 14140.0711 164.6419 -233548.7638 8724.8570 83.7671 0.0000 31153.3989 -162684.5720 179.0390 -193837.9709 -162459.7121 178.4632 -73.4420 -43.7378 750189.1464 -3.4481 -3.4375 PRESSURE: 73680 -110.133 90.4324 -144.599 119.589 -578.071 -18.0154 -92.7524 6.51689 23.8775 GPRESSURE: 73680 -76.8106 5.75769 -188.398 -7.55894 -520.772 23.9579 89.1744 56.2227 50.1237 PRESSAVG: 73680 28.3995 12.2079 7.73146 30.2853 -44.661 143.166 73.5554 137.506 10.0402 GPRESSAVG: 73680 29.411 9.10115 2.25526 23.6271 -44.9139 143.362 78.1459 138.735 8.81001 TIMING: 73680 CPU: 442.352, 0.00581546/step Wall: 442.352, 0.00581546/step, 0.000193849 hours remaining, 244.429688 MB of memory in use. ENERGY: 73680 2553.6978 14183.5168 14107.0033 163.3488 -233650.5102 8761.2255 88.3696 0.0000 31130.8811 -162662.4673 178.9096 -193793.3483 -162447.1711 178.9756 -221.4421 -182.4862 750459.6453 -2.0738 -2.2309 PRESSURE: 73720 -412.493 -31.2592 46.1512 29.2368 -248.636 -40.5126 45.3374 29.5386 -213.223 GPRESSURE: 73720 -290.327 71.6153 70.6611 99.5283 -266.717 70.8407 2.56947 -1.77537 -233.905 PRESSAVG: 73720 20.9761 -78.1426 -16.8125 -33.5056 -5.35894 -22.8006 6.03056 33.5351 -12.1075 GPRESSAVG: 73720 19.0162 -71.0415 -10.1608 -32.5499 -6.73587 -20.9922 6.86392 43.1716 -8.7707 TIMING: 73720 CPU: 442.579, 0.00567918/step Wall: 442.579, 0.00567918/step, 0.000126204 hours remaining, 244.429688 MB of memory in use. ENERGY: 73720 2562.6981 14168.2758 14118.3638 166.0786 -233485.6163 8624.8847 94.9526 0.0000 31111.7220 -162638.6406 178.7995 -193750.3626 -162417.3335 179.0600 -291.4507 -263.6496 750945.7545 1.1699 1.1699 PRESSURE: 73760 -130.182 6.57042 8.54988 64.744 -114.117 -235.394 -33.8423 -153.573 30.0034 GPRESSURE: 73760 -112.27 -142.327 38.386 44.0317 -21.3493 -158.392 -144.968 -142.459 10.2414 PRESSAVG: 73760 -9.26976 -17.8862 59.5971 42.2823 10.6564 -0.565464 40.9359 77.252 -11.534 GPRESSAVG: 73760 -8.65114 -23.9131 57.2032 40.8569 12.6942 0.873593 36.1783 63.4808 -15.3066 TIMING: 73760 CPU: 442.806, 0.00568712/step Wall: 442.806, 0.00568712/step, 6.31902e-05 hours remaining, 244.429688 MB of memory in use. ENERGY: 73760 2590.3606 14180.1491 14115.4644 167.7451 -233624.8840 8814.1114 91.5966 0.0000 31054.2830 -162611.1738 178.4694 -193665.4568 -162391.4724 178.6857 -71.4319 -41.1261 749399.5151 -3.3824 -3.7545 PRESSURE: 73800 -191.468 -213.782 54.7829 -135.339 -238.34 -47.8846 -47.8759 -23.0149 47.0958 GPRESSURE: 73800 -178.424 -150.974 40.7063 -78.803 -210.531 -3.27026 97.5096 -70.9452 96.6569 PRESSAVG: 73800 -96.9095 -142.225 7.59948 -72.3029 51.175 -101.674 -72.9306 -42.9132 -16.0912 GPRESSAVG: 73800 -95.8375 -138.706 14.5036 -72.9584 50.1035 -105.853 -76.4729 -46.0876 -14.4839 TIMING: 73800 CPU: 443.034, 0.00569597/step Wall: 443.034, 0.00569598/step, 0 hours remaining, 244.429688 MB of memory in use. ENERGY: 73800 2531.0833 14152.0559 14115.4441 161.5431 -233507.6518 8662.3310 90.5583 0.0000 31165.1145 -162629.5216 179.1063 -193794.6360 -162403.6553 178.4726 -127.5707 -97.4327 750583.5236 -20.6086 -20.0727 TCL: Setting parameter langevintemp to 182 TCL: Setting parameter langevinpistontemp to 182 TCL: Running for 600 steps PRESSURE: 73800 -197.109 -209.565 53.5347 -131.121 -238.691 -47.3743 -49.1238 -22.5047 45.2445 GPRESSURE: 73800 -177.864 -150.976 40.4859 -78.8051 -210.533 -2.83245 97.2895 -70.5075 96.4344 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 73800 2531.0833 14152.0559 14115.4441 161.5431 -233507.6516 8662.3310 90.5583 0.0000 31164.3230 -162630.3129 179.1018 -193794.6359 -162407.1671 179.1018 -130.1852 -97.3207 750583.5236 -130.1852 -97.3207 PRESSURE: 73840 18.2998 37.1853 220.595 107.879 140.279 200.865 145.971 144.323 -87.9155 GPRESSURE: 73840 56.6633 -14.9954 205.09 68.7677 199.866 167.219 85.5926 138.371 -94.5448 PRESSAVG: 73840 -59.0176 -57.9912 186.109 15.8214 6.29791 17.5257 100.045 -0.788581 -11.096 GPRESSAVG: 73840 -59.511 -61.0666 176.443 17.3427 6.16726 12.3422 102.807 10.3982 -12.3536 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 73840 CPU: 443.28, 0.0058291/step Wall: 443.28, 0.0058291/step, 0.000906749 hours remaining, 244.429688 MB of memory in use. ENERGY: 73840 2526.7491 14301.1680 14128.0439 164.6200 -233743.8865 8877.5974 93.8841 0.0000 31049.4138 -162602.4103 178.4414 -193651.8241 -162386.8488 178.6144 23.5545 53.9947 749979.6014 -21.2719 -21.8991 PRESSURE: 73880 -44.1126 -128.993 -141.354 -52.4637 108.527 386.048 -214.614 296.214 79.6729 GPRESSURE: 73880 45.8596 -61.8202 -115.523 -83.5827 93.6677 368.287 -149.085 268.434 111.375 PRESSAVG: 73880 -13.3413 -92.0729 83.3515 -20.1038 18.6705 68.795 5.35908 -12.2037 -5.70233 GPRESSAVG: 73880 -14.3728 -94.1138 82.0339 -11.5944 12.6086 78.2888 8.37228 -17.2548 2.50841 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 73880 CPU: 443.511, 0.00576209/step Wall: 443.511, 0.00576209/step, 0.000832302 hours remaining, 244.429688 MB of memory in use. ENERGY: 73880 2576.0489 14124.3155 14072.5345 167.4505 -233781.1680 8956.6747 91.4060 0.0000 31265.9696 -162526.7684 179.6860 -193792.7380 -162309.0952 178.9801 48.0291 83.6341 749369.2816 -0.1244 0.2480 PRESSURE: 73920 67.7312 95.3786 184.878 149.659 7.63946 -25.552 147.223 -117.229 -314.939 GPRESSURE: 73920 17.0208 144.011 163.26 104.106 74.0866 36.0645 138.669 -226.313 -243.514 PRESSAVG: 73920 -56.649 20.771 23.8241 85.6681 43.2902 129.652 -30.8851 38.7059 12.2813 GPRESSAVG: 73920 -54.3457 21.8259 26.0944 78.6881 44.6695 125.815 -34.0187 39.2253 7.74267 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 73920 CPU: 443.74, 0.00573105/step Wall: 443.74, 0.00573104/step, 0.000764139 hours remaining, 244.429688 MB of memory in use. ENERGY: 73920 2581.9170 14261.6107 14134.7566 171.4578 -233277.0853 8616.7042 91.1138 0.0000 30979.4515 -162440.0738 178.0393 -193419.5253 -162220.3009 178.9382 -79.8562 -50.8021 750367.1271 -0.3591 -0.6445 PRESSURE: 73960 -191.434 -97.7707 -32.9696 -81.8891 24.5125 62.2136 -1.22885 6.20803 311.967 GPRESSURE: 73960 -90.2187 -67.155 -1.28815 -5.36842 24.7852 82.0677 49.8079 -3.86262 312.825 PRESSAVG: 73960 -78.7242 30.4963 97.9265 70.6686 13.0332 132.293 83.6214 55.4837 33.7725 GPRESSAVG: 73960 -78.8042 35.493 102.03 69.3618 14.8882 134.709 78.0996 56.4328 31.4363 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 73960 CPU: 443.966, 0.00566028/step Wall: 443.966, 0.00566028/step, 0.000691813 hours remaining, 244.429688 MB of memory in use. ENERGY: 73960 2553.8710 14183.3833 14132.5351 169.6927 -233632.7828 8869.4415 85.9782 0.0000 31223.0033 -162414.8776 179.4390 -193637.8809 -162197.6270 179.2083 48.3487 82.4640 749583.5982 -10.6395 -10.8265 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 74000 WRITING COORDINATES TO RESTART FILE AT STEP 74000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 74000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 74000 53.7088 116.739 -37.7959 85.108 211.197 -153.857 37.1138 -188.243 245.671 GPRESSURE: 74000 63.6251 -25.0865 -98.2742 10.5365 281.335 -174.213 43.7701 -64.4939 267.902 PRESSAVG: 74000 -36.5534 82.7661 -51.9217 64.0879 13.7488 -23.4765 12.8906 -60.1963 -36.84 GPRESSAVG: 74000 -43.7172 70.517 -49.3302 66.8236 19.9758 -17.3728 26.8404 -62.1496 -34.7359 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 74000 CPU: 444.292, 0.00814297/step Wall: 444.292, 0.00814297/step, 0.000904774 hours remaining, 244.429688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 74000 2564.9234 14140.6048 14127.9249 151.8197 -233518.3885 8846.6596 86.1228 0.0000 31218.9338 -162381.3996 179.4156 -193600.3333 -162157.4656 179.2609 170.1923 204.2872 750001.0945 -19.8815 -19.4924 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 74000 PRESSURE: 74040 119.347 -32.5012 -162.841 -53.3536 183.515 -62.9771 -127.532 -99.094 184.189 GPRESSURE: 74040 158.088 22.5936 -188.121 -74.3502 156.814 -64.8599 -109.181 -128.05 275.177 PRESSAVG: 74040 -2.74483 23.9989 5.63868 0.83718 -0.0183857 -25.6547 62.4637 -65.9709 8.58106 GPRESSAVG: 74040 5.69573 34.1063 0.501776 -2.51769 -7.11384 -31.5869 51.5289 -72.8033 7.69168 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 74040 CPU: 444.518, 0.0056417/step Wall: 444.518, 0.0056417/step, 0.00056417 hours remaining, 244.429688 MB of memory in use. ENERGY: 74040 2539.4624 14119.2513 14151.8565 173.2067 -233752.3159 9094.3041 84.5506 0.0000 31310.1611 -162279.5232 179.9399 -193589.6843 -162053.0529 179.2972 162.3502 196.6930 749996.9875 1.9393 2.0912 PRESSURE: 74080 -51.6352 118.848 107.464 127.498 42.4593 -65.7421 71.2039 -74.8041 309.842 GPRESSURE: 74080 40.787 98.0511 130.962 85.7455 14.5491 -119.238 92.7879 -38.8044 353.542 PRESSAVG: 74080 -12.7151 -17.3479 19.4802 -22.8402 35.9908 -36.7804 19.8201 -55.9176 -16.2627 GPRESSAVG: 74080 -19.2756 -22.7466 19.8471 -22.2056 39.6882 -36.1603 22.4225 -50.5563 -12.833 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 74080 CPU: 444.746, 0.00571768/step Wall: 444.746, 0.00571768/step, 0.000508238 hours remaining, 244.429688 MB of memory in use. ENERGY: 74080 2550.9363 14219.5788 14128.6446 166.0397 -233466.4066 8855.3544 88.3838 0.0000 31229.7442 -162227.7248 179.4778 -193457.4690 -162014.3217 179.8063 100.2221 136.2926 750387.9233 2.3377 2.5265 PRESSURE: 74120 -16.8715 -299.919 153.931 -259.075 24.8114 -2.81114 75.998 9.66633 9.3662 GPRESSURE: 74120 29.9994 -213.259 148.424 -133.472 70.9642 94.2157 114.079 64.6963 1.32361 PRESSAVG: 74120 74.4512 -60.909 146.608 -32.0958 -28.3906 -30.8142 76.2315 -36.0421 17.2133 GPRESSAVG: 74120 74.706 -49.939 148.818 -30.6908 -25.383 -28.2884 73.6515 -39.0084 13.4138 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 74120 CPU: 444.974, 0.00570275/step Wall: 444.974, 0.00570275/step, 0.000443548 hours remaining, 244.390625 MB of memory in use. ENERGY: 74120 2530.4097 14190.8708 14135.5781 170.0800 -233922.0296 9228.2381 87.6679 0.0000 31323.1376 -162256.0473 180.0145 -193579.1850 -162034.6708 179.8272 5.7687 34.0958 749328.6397 21.0913 20.9123 PRESSURE: 74160 174.138 2.21747 11.1517 54.7057 69.2255 66.3051 -69.6168 91.3303 99.5922 GPRESSURE: 74160 201.603 -29.4081 78.1934 -15.2743 156.911 117.839 -92.6496 -1.19357 91.4354 PRESSAVG: 74160 -13.9771 -48.2653 46.7463 -7.4722 52.9494 48.952 -26.1848 68.5024 -2.71605 GPRESSAVG: 74160 -10.6953 -57.5569 50.3021 -8.45134 49.7191 47.9781 -23.7313 70.7584 -2.06454 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 74160 CPU: 445.199, 0.00561441/step Wall: 445.199, 0.00561441/step, 0.000374294 hours remaining, 244.351562 MB of memory in use. ENERGY: 74160 2570.8992 14134.7002 14159.3900 173.9300 -233530.2325 9013.6432 92.0159 0.0000 31222.8833 -162162.7706 179.4383 -193385.6539 -161943.4677 179.8346 114.3185 149.9830 750303.3773 12.0854 12.3198 PRESSURE: 74200 -241.74 90.1317 78.1463 133.709 26.7102 -42.1975 22.9122 -33.6391 -212.228 GPRESSURE: 74200 -134.016 140.63 13.8879 51.0585 -8.57522 -55.8388 -29.7973 -130.143 -188.79 PRESSAVG: 74200 52.0975 -89.4581 38.8684 -32.0758 57.1893 -47.677 -37.826 -27.4741 10.9925 GPRESSAVG: 74200 55.204 -83.0515 33.0384 -32.1519 57.5637 -44.4235 -36.506 -27.9152 6.3588 TIMING: 74200 CPU: 445.425, 0.00566069/step Wall: 445.425, 0.00566069/step, 0.000314483 hours remaining, 244.351562 MB of memory in use. ENERGY: 74200 2540.0395 14199.3612 14137.0008 172.8729 -233458.8445 8718.8162 92.7716 0.0000 31430.3428 -162167.6396 180.6306 -193597.9824 -161941.6039 180.0398 -142.4191 -110.4602 749786.2694 40.0931 39.7088 PRESSURE: 74240 -227.242 -16.9975 68.0784 5.83602 -244.529 -202.027 70.2871 -161.576 60.5628 GPRESSURE: 74240 -233.439 17.6477 107.796 -24.1975 -175.671 -180.992 35.9185 -163.6 94.5218 PRESSAVG: 74240 -87.8633 -53.144 31.1861 -18.0222 79.4607 35.1944 3.54513 50.1369 -6.88939 GPRESSAVG: 74240 -93.5113 -54.5101 31.4888 -27.5342 80.5248 35.7903 5.23691 42.3548 -1.84708 TIMING: 74240 CPU: 445.651, 0.00564033/step Wall: 445.651, 0.00564033/step, 0.000250681 hours remaining, 244.351562 MB of memory in use. ENERGY: 74240 2519.8124 14190.4573 14126.0253 167.0158 -233244.5121 8718.3556 92.6289 0.0000 31236.5860 -162193.6307 179.5171 -193430.2167 -161975.7480 180.1165 -137.0693 -104.8629 749872.6830 -5.0973 -4.9445 PRESSURE: 74280 -67.5106 -52.7964 87.7346 -64.032 54.6473 -160.776 127.947 -80.2334 -206.912 GPRESSURE: 74280 -31.3753 -38.4326 29.5972 -32.4581 55.684 -110.429 63.464 -48.13 -149.05 PRESSAVG: 74280 -30.4988 -45.9821 -52.0255 -38.8291 85.5382 -22.1021 -35.0319 47.1791 -2.34893 GPRESSAVG: 74280 -31.3059 -38.0735 -47.3304 -35.3932 83.2775 -24.0173 -33.4873 48.5892 -0.644515 TIMING: 74280 CPU: 445.878, 0.00566588/step Wall: 445.878, 0.00566588/step, 0.000188863 hours remaining, 244.351562 MB of memory in use. ENERGY: 74280 2620.5526 14152.4603 14128.7545 149.5564 -233484.8167 8816.8054 86.3604 0.0000 31334.1917 -162196.1354 180.0780 -193530.3271 -161974.7397 179.8161 -73.2585 -41.5803 750001.5152 17.5635 17.1090 PRESSURE: 74320 -145.539 75.4723 -87.9297 36.3898 45.75 177.795 20.5376 265.249 105.862 GPRESSURE: 74320 -119.097 85.4596 -102.466 14.6359 110.326 184.382 42.1596 182.891 100.027 PRESSAVG: 74320 -46.5146 36.0975 -48.9695 5.69339 90.3959 -19.1269 24.7814 65.136 -13.8815 GPRESSAVG: 74320 -45.0179 31.7459 -52.9223 12.0577 90.4024 -21.4489 21.5764 71.8801 -16.0059 TIMING: 74320 CPU: 446.103, 0.00561978/step Wall: 446.103, 0.00561978/step, 0.000124884 hours remaining, 244.351562 MB of memory in use. ENERGY: 74320 2558.5337 14153.6615 14183.8783 167.8963 -233568.3666 8946.0059 87.3751 0.0000 31307.7605 -162163.2554 179.9261 -193471.0159 -161941.0358 180.1604 2.0244 30.4187 749526.0223 9.9999 9.7929 PRESSURE: 74360 -185.532 -18.0173 138.979 -56.4232 -77.7678 -76.6334 273.196 -26.4239 -73.325 GPRESSURE: 74360 -145.47 8.95148 56.4415 -55.3186 -14.8794 -74.8906 256.1 -36.7535 -79.8276 PRESSAVG: 74360 15.9623 14.9274 -114.944 -21.0397 -23.2207 2.18087 12.7246 74.0744 -3.26119 GPRESSAVG: 74360 13.5039 8.00423 -115.516 -20.8949 -21.7871 -4.55314 14.5338 77.0483 -1.85324 TIMING: 74360 CPU: 446.329, 0.00565532/step Wall: 446.329, 0.00565532/step, 6.28369e-05 hours remaining, 244.351562 MB of memory in use. ENERGY: 74360 2547.9964 14154.5926 14183.1250 156.1568 -233386.1453 8802.1409 81.0489 0.0000 31279.3717 -162181.7131 179.7630 -193461.0848 -161962.4380 179.5548 -112.2083 -80.0591 749355.9052 -3.5065 -3.3788 PRESSURE: 74400 129.667 17.0837 -106.196 -39.8362 -117.978 260.859 -22.4756 233.865 -173.949 GPRESSURE: 74400 130.897 80.4101 -45.2568 -19.6531 -81.0047 306.138 -16.0322 217.372 -127.264 PRESSAVG: 74400 -51.2635 90.8444 -63.8619 38.2488 0.721255 66.5089 43.8139 79.3891 6.53704 GPRESSAVG: 74400 -48.4793 97.9074 -67.3554 39.6088 -0.270586 70.8592 34.1011 69.7069 4.07127 TIMING: 74400 CPU: 446.555, 0.00564692/step Wall: 446.555, 0.00564692/step, 0 hours remaining, 244.390625 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: 74400 2535.4016 14250.9065 14164.0612 159.8991 -233369.1965 8701.1690 85.6103 0.0000 31320.8055 -162151.3433 180.0011 -193472.1488 -161929.6807 179.9070 -54.0865 -25.7908 748804.2215 -14.6684 -14.8929 TCL: Setting parameter langevintemp to 183 TCL: Setting parameter langevinpistontemp to 183 TCL: Running for 600 steps PRESSURE: 74400 128.455 14.3672 -106.523 -42.5524 -118.814 259.151 -22.8031 232.156 -174.102 GPRESSURE: 74400 130.627 80.1887 -45.2639 -19.8742 -81.0715 305.772 -16.0392 217.006 -127.323 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 74400 2535.4016 14250.9065 14164.0612 159.8991 -233369.1961 8701.1689 85.6103 0.0000 31320.0007 -162152.1477 179.9965 -193472.1484 -161930.0077 179.9965 -54.8202 -25.9225 748804.2215 -54.8202 -25.9225 PRESSURE: 74440 -69.7984 -115.664 72.0645 -148.21 -232.981 -38.6475 90.5534 -111.471 -198.836 GPRESSURE: 74440 -30.6375 -16.1098 83.2254 -101.475 -208.419 -6.40719 53.6415 -19.3332 -156.779 PRESSAVG: 74440 57.9122 124.619 -81.2949 73.71 -42.8254 63.8001 -31.1175 17.4777 -13.0245 GPRESSAVG: 74440 64.7263 118.615 -75.9831 66.5494 -45.9135 67.3995 -23.004 30.9088 -16.6515 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 74440 CPU: 446.796, 0.00571912/step Wall: 446.796, 0.00571912/step, 0.00088964 hours remaining, 244.390625 MB of memory in use. ENERGY: 74440 2526.6508 14066.8921 14137.8552 158.6121 -233248.4295 8684.8499 87.0087 0.0000 31440.2127 -162146.3481 180.6873 -193586.5608 -161918.4360 180.0643 -167.2050 -131.9453 748868.0297 0.6875 0.7204 PRESSURE: 74480 -196.342 128.239 137.341 122.662 -164.464 189.422 106.84 122.071 47.8553 GPRESSURE: 74480 -194.386 59.2512 127.361 140.558 -100.717 223.821 95.1908 137.241 72.5001 PRESSAVG: 74480 -9.6371 83.5944 59.89 73.036 -77.6985 109.697 56.4713 27.8684 4.11945 GPRESSAVG: 74480 -14.8696 93.4458 55.4901 74.3353 -73.1279 112.027 48.0079 22.4052 3.18681 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 74480 CPU: 447.023, 0.00569368/step Wall: 447.023, 0.00569368/step, 0.00082242 hours remaining, 244.390625 MB of memory in use. ENERGY: 74480 2582.0403 14132.7792 14172.6399 165.3132 -233289.9258 8787.1334 84.6528 0.0000 31238.3137 -162127.0532 179.5270 -193365.3670 -161904.8703 179.6685 -104.3171 -74.2011 748679.6094 -27.7387 -28.2702 PRESSURE: 74520 1.23176 15.0493 255.55 44.3885 81.7676 -69.2912 120.269 -46.0273 -585.011 GPRESSURE: 74520 82.8805 2.18183 139.633 120.373 94.9236 -25.5443 198.993 -139.276 -565.127 PRESSAVG: 74520 74.8259 32.3874 87.5663 39.4483 -83.1717 3.37096 2.26922 -13.2124 42.8649 GPRESSAVG: 74520 72.3635 21.3459 87.9544 42.3816 -85.7704 -3.4384 14.726 -9.22179 49.4286 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 74520 CPU: 447.255, 0.00579739/step Wall: 447.255, 0.00579739/step, 0.000772985 hours remaining, 244.390625 MB of memory in use. ENERGY: 74520 2614.2164 14110.4582 14170.0464 167.6189 -233000.0629 8466.9007 91.7997 0.0000 31270.0920 -162108.9307 179.7096 -193379.0227 -161879.4947 179.7846 -167.3374 -129.1077 749206.2172 11.5064 12.0073 PRESSURE: 74560 -99.1877 -1.4236 200.427 19.9577 -375.81 -185.299 70.575 -141.806 228.6 GPRESSURE: 74560 -115.726 20.822 318.816 15.7938 -288.871 -213.604 31.3171 -126.961 231.566 PRESSAVG: 74560 33.5421 30.7794 273.306 61.3064 -41.7775 -61.2958 133.953 -26.1962 -62.8008 GPRESSAVG: 74560 32.4691 30.091 273.306 72.6092 -39.0165 -59.562 129.997 -34.1535 -66.2637 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 74560 CPU: 447.482, 0.00565883/step Wall: 447.482, 0.00565882/step, 0.000691634 hours remaining, 244.390625 MB of memory in use. ENERGY: 74560 2578.6637 14165.4898 14138.4766 160.2324 -233143.7620 8533.2093 90.9665 0.0000 31397.8469 -162078.8768 180.4439 -193476.7237 -161855.4841 179.7829 -82.1325 -57.6770 749259.2562 -23.6787 -24.2704 PRESSURE: 74600 68.1296 -72.073 10.4625 -31.597 94.3456 133.161 -71.5724 166.387 -29.9671 GPRESSURE: 74600 172.518 -73.7694 55.2674 28.4753 74.7525 114.671 -168.541 142.623 -16.4686 PRESSAVG: 74600 37.4802 -52.5839 129.252 -18.483 -28.68 26.4392 18.7396 79.5851 -8.75992 GPRESSAVG: 74600 41.2931 -46.2358 131.719 -36.2495 -32.8347 28.8575 15.9288 85.0796 -5.30445 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 74600 CPU: 447.71, 0.00570873/step Wall: 447.71, 0.00570873/step, 0.000634304 hours remaining, 244.429688 MB of memory in use. ENERGY: 74600 2582.7717 14146.3441 14180.3935 156.6052 -233277.4610 8800.1248 93.3311 0.0000 31345.5511 -161972.3394 180.1433 -193317.8905 -161753.4845 180.1999 44.1694 76.9340 748558.8161 0.0134 1.0513 PRESSURE: 74640 121.762 1.32929 257.11 35.9679 241.315 -68.2042 249.801 -28.0535 223.429 GPRESSURE: 74640 131.033 -50.6529 224.101 80.5305 318.611 -54.3309 235.915 -40.9447 243.015 PRESSAVG: 74640 -40.1991 -39.6609 76.2253 0.195413 65.8725 -5.20484 33.24 20.2274 28.1281 GPRESSAVG: 74640 -45.4385 -36.3974 71.7866 8.32508 69.7345 -7.69827 33.8654 17.7115 26.8059 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 74640 CPU: 447.938, 0.00569275/step Wall: 447.938, 0.00569275/step, 0.000569275 hours remaining, 244.429688 MB of memory in use. ENERGY: 74640 2554.5330 14130.0019 14213.6656 161.1140 -233519.7561 8968.1558 95.4110 0.0000 31508.6715 -161888.2032 181.0808 -193396.8748 -161664.4427 180.8524 195.5023 230.8863 748697.5653 17.9338 17.0340 PRESSURE: 74680 200.372 -94.1436 120.365 -63.4922 -7.50084 65.13 131.488 81.0836 235.852 GPRESSURE: 74680 194.713 -146.39 55.5442 -57.4842 31.494 115.266 157.129 55.6917 291.514 PRESSAVG: 74680 16.4283 -101.639 62.6067 -67.8307 -47.3962 -34.9971 77.9375 -0.968107 7.37959 GPRESSAVG: 74680 19.8737 -104.799 69.2805 -71.9632 -47.6593 -32.1152 75.9563 1.93124 4.4549 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 74680 CPU: 448.166, 0.00569504/step Wall: 448.166, 0.00569504/step, 0.000506226 hours remaining, 244.390625 MB of memory in use. ENERGY: 74680 2554.7865 14245.7683 14184.0448 153.7198 -233269.9091 8797.7109 94.9042 0.0000 31348.8156 -161890.1589 180.1621 -193238.9745 -161664.0669 180.3875 142.9075 172.5738 748811.0643 -7.8628 -7.7769 PRESSURE: 74720 184.848 93.9636 116.669 56.3747 -57.4609 -75.5775 97.5612 -93.0344 -106.658 GPRESSURE: 74720 259.461 196.867 130.924 119.854 10.8421 -93.7912 68.4285 -46.3337 -163.91 PRESSAVG: 74720 85.631 50.8419 11.8683 50.8742 -135.115 -31.9925 3.04213 -40.9537 8.27124 GPRESSAVG: 74720 91.2767 49.2806 15.5079 58.1809 -140.743 -40.6083 8.8336 -34.7734 7.01338 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 74720 CPU: 448.393, 0.00568482/step Wall: 448.393, 0.00568482/step, 0.000442152 hours remaining, 244.390625 MB of memory in use. ENERGY: 74720 2599.6185 14233.5211 14131.1201 174.4549 -233193.6549 8663.6299 93.9844 0.0000 31521.8631 -161775.4629 181.1566 -193297.3260 -161552.7978 180.7151 6.9097 35.4644 749845.3088 -13.7377 -14.1510 PRESSURE: 74760 -23.2922 1.46133 -104.678 -70.529 -56.0257 226.062 -99.1786 173.593 377.425 GPRESSURE: 74760 2.38905 -38.9293 -111.339 -119.458 -5.21362 288.577 -50.8982 97.292 401.112 PRESSAVG: 74760 86.766 28.9007 -11.386 -39.1006 -81.1674 129.263 -20.9984 93.3561 -1.81874 GPRESSAVG: 74760 81.569 26.3103 -16.5154 -35.8539 -72.7365 139.584 -28.7384 81.4943 -3.6154 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 74760 CPU: 448.62, 0.00567651/step Wall: 448.62, 0.00567651/step, 0.000378434 hours remaining, 244.390625 MB of memory in use. ENERGY: 74760 2592.2724 14201.8133 14189.3429 161.6651 -233365.5408 8839.2699 91.6600 0.0000 31537.6359 -161751.8811 181.2472 -193289.5170 -161531.7271 180.9608 99.3691 132.7626 749728.2702 1.2600 1.7390 PRESSURE: 74800 133.728 -77.5027 290.606 -139.229 326.17 -18.1114 280.998 -59.1246 -84.9351 GPRESSURE: 74800 167.026 -54.1472 254.242 -72.4683 343.625 1.95553 257.01 -99.9077 -49.1509 PRESSAVG: 74800 28.672 34.6789 -46.2397 -34.0819 32.7961 105.456 -47.5904 65.0213 -47.0043 GPRESSAVG: 74800 23.6618 36.1399 -47.554 -41.2687 32.0613 106.99 -50.9963 66.5907 -40.8002 TIMING: 74800 CPU: 448.848, 0.00570494/step Wall: 448.848, 0.00570494/step, 0.000316941 hours remaining, 244.390625 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: 74800 2549.9562 14337.5418 14177.1155 161.3865 -233343.1525 8803.7995 92.7542 0.0000 31500.7650 -161719.8337 181.0353 -193220.5987 -161499.0678 181.1827 124.9877 153.8334 749850.1048 4.8213 4.9743 PRESSURE: 74840 104.261 95.6311 60.6418 63.6102 -108.36 228.311 29.3359 181.977 -17.5358 GPRESSURE: 74840 102.482 50.1584 -22.32 20.699 -73.3626 186.032 -58.8618 225.926 64.2221 PRESSAVG: 74840 63.6262 48.1122 107.77 0.977866 -49.7026 15.6295 92.6253 -36.3748 13.9239 GPRESSAVG: 74840 66.8195 47.6719 106.544 1.33579 -50.5427 10.4202 97.6404 -31.3213 11.9561 TIMING: 74840 CPU: 449.075, 0.00567128/step Wall: 449.075, 0.00567128/step, 0.000252057 hours remaining, 244.390625 MB of memory in use. ENERGY: 74840 2575.2049 14248.2384 14134.3584 161.5477 -233380.0302 8941.2795 90.1823 0.0000 31606.1675 -161623.0515 181.6411 -193229.2189 -161403.4079 181.3132 -7.2113 31.1140 749824.1713 9.2825 9.4110 PRESSURE: 74880 67.8606 -69.8393 118.947 -78.358 -14.1212 69.9842 116.948 24.0576 -196.781 GPRESSURE: 74880 116.877 18.0255 78.744 66.5167 -2.21083 121.167 210.623 -36.0561 -171.069 PRESSAVG: 74880 13.9283 22.7677 28.991 0.477506 10.7577 183.331 12.6702 128.459 -34.5856 GPRESSAVG: 74880 15.0144 26.1221 25.2861 -0.203671 9.13647 179.774 18.8305 123.202 -35.305 TIMING: 74880 CPU: 449.304, 0.00572513/step Wall: 449.304, 0.00572513/step, 0.000190838 hours remaining, 244.429688 MB of memory in use. ENERGY: 74880 2607.5005 14429.0861 14167.5228 167.4863 -233070.0045 8615.3454 94.6599 0.0000 31375.6563 -161612.7471 180.3163 -192988.4034 -161395.6776 181.1713 -47.6806 -18.8011 750020.0768 -3.2999 -3.7181 PRESSURE: 74920 57.3821 -82.9272 49.6339 -52.7049 -271.439 72.3004 14.6733 50.4765 -83.2176 GPRESSURE: 74920 39.1873 -24.6491 83.0088 4.45233 -188.359 99.1106 -121.622 95.5096 -56.2668 PRESSAVG: 74920 12.0356 -29.9685 39.0927 -14.2487 -42.714 100.95 16.2215 65.6693 34.6596 GPRESSAVG: 74920 9.96527 -31.1119 47.0583 -7.68625 -40.2186 97.5886 9.30872 75.6034 34.6464 TIMING: 74920 CPU: 449.533, 0.00571919/step Wall: 449.533, 0.00571918/step, 0.000127093 hours remaining, 244.429688 MB of memory in use. ENERGY: 74920 2527.0386 14266.5822 14208.3596 159.8853 -232930.7353 8587.7644 88.5256 0.0000 31467.3470 -161625.2325 180.8433 -193092.5795 -161404.7598 180.9415 -99.0914 -68.4795 749782.8627 1.3271 1.4644 PRESSURE: 74960 -490.403 -108.855 -128.645 -79.5565 -291.341 -62.804 -150.701 -84.6499 -172.212 GPRESSURE: 74960 -381.82 -93.7019 -97.4198 -167.593 -332.574 -33.6712 -195.684 -83.507 -151.934 PRESSAVG: 74960 33.5268 -25.7348 -48.7555 7.06617 -17.7348 76.9587 -71.723 50.9004 -81.1044 GPRESSAVG: 74960 35.0504 -27.4479 -49.7085 5.76795 -21.9423 84.593 -72.2709 41.0857 -78.4718 TIMING: 74960 CPU: 449.76, 0.00568045/step Wall: 449.76, 0.00568046/step, 6.31163e-05 hours remaining, 244.429688 MB of memory in use. ENERGY: 74960 2592.5014 14321.9958 14177.8481 167.7835 -233048.9155 8493.5231 87.1848 0.0000 31588.6690 -161619.4099 181.5405 -193208.0789 -161394.8548 181.4077 -317.9854 -288.7762 749577.5488 -21.7708 -21.7879 PRESSURE: 75000 184.481 -13.2361 159.568 -3.6973 -153.389 86.0757 135.622 54.1613 -417.53 GPRESSURE: 75000 186.444 -20.5518 101.11 72.3635 -113.914 -2.41145 227.938 13.0615 -367.963 PRESSAVG: 75000 76.0506 -38.0059 52.7543 -20.2133 -24.2578 15.3607 28.1847 -1.17188 25.0623 GPRESSAVG: 75000 73.3986 -38.78 52.9043 -16.6736 -22.5995 11.0281 29.8277 1.53649 24.8212 TIMING: 75000 CPU: 449.988, 0.00569107/step Wall: 449.988, 0.00569107/step, 0 hours remaining, 244.429688 MB of memory in use. ENERGY: 75000 2582.8196 14318.1649 14140.2016 155.1317 -233362.8330 8803.5292 91.2019 0.0000 31632.1854 -161639.5988 181.7906 -193271.7842 -161410.8489 181.5193 -128.8125 -98.4774 749122.0090 25.6184 25.2068 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 75000 WRITING COORDINATES TO RESTART FILE AT STEP 75000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 75000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 184 TCL: Setting parameter langevinpistontemp to 184 TCL: Running for 600 steps PRESSURE: 75000 182.127 -9.40357 161.358 0.134986 -149.696 88.3496 137.412 56.4349 -418.696 GPRESSURE: 75000 186.569 -20.6526 101.407 72.2625 -113.221 -2.06094 228.235 13.4117 -367.434 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 75000 2582.8196 14318.1649 14140.2016 155.1317 -233362.8331 8803.5292 91.2019 0.0000 31631.3848 -161640.3996 181.7860 -193271.7843 -161419.2381 181.7860 -128.7549 -98.0286 749122.0090 -128.7549 -98.0286 PRESSURE: 75040 9.08186 30.8868 -48.5077 29.6101 9.89102 -106.527 -31.6981 -104.226 -25.0043 GPRESSURE: 75040 51.8558 50.8844 -60.3652 7.88369 33.2828 -101.503 61.6686 -83.5429 3.31762 PRESSAVG: 75040 -23.6171 39.4692 47.2072 39.6614 -14.1266 7.76497 41.4924 -23.3235 25.4229 GPRESSAVG: 75040 -22.4934 35.9567 41.5276 33.2269 -14.1869 12.238 46.1338 -20.3796 24.1089 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75040 CPU: 450.272, 0.00565299/step Wall: 450.272, 0.005653/step, 0.000879355 hours remaining, 244.429688 MB of memory in use. ENERGY: 75040 2579.3213 14239.8519 14175.8654 157.5600 -233135.3990 8708.8967 91.8114 0.0000 31532.6793 -161649.4130 181.2187 -193182.0923 -161428.5632 181.0873 -2.0105 29.4854 749615.9350 -4.1069 -4.1905 PRESSURE: 75080 266.143 23.0679 50.3786 37.4903 311.931 -102.597 71.2618 -76.2061 -128.749 GPRESSURE: 75080 305.109 85.9343 71.9888 58.2041 344.899 -162.271 -80.0415 -107.715 -115.319 PRESSAVG: 75080 19.8433 1.69404 -86.4295 11.3706 -5.42369 -10.8115 -53.2432 9.08888 22.9576 GPRESSAVG: 75080 21.4467 10.2741 -80.0422 13.9258 -8.10184 -14.4057 -58.8189 5.87714 23.474 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75080 CPU: 450.498, 0.00565517/step Wall: 450.498, 0.00565516/step, 0.000816857 hours remaining, 244.429688 MB of memory in use. ENERGY: 75080 2552.7237 14281.4419 14144.9680 154.0348 -233355.3256 8929.2252 93.3392 0.0000 31595.2411 -161604.3517 181.5783 -193199.5928 -161378.7375 181.5054 149.7751 178.2299 748652.2945 12.4591 12.2729 PRESSURE: 75120 150.835 -17.0294 -88.4264 22.9014 112.4 128.03 -126.083 109.651 107.848 GPRESSURE: 75120 190.217 28.296 -26.6137 34.8336 143.331 154.568 -54.6085 79.3869 149.632 PRESSAVG: 75120 66.4883 -48.1512 -42.5868 -25.1384 -80.4447 29.8049 -47.8074 33.8557 -21.4998 GPRESSAVG: 75120 68.1453 -48.656 -47.6623 -34.7655 -80.5286 33.0226 -47.6932 32.2545 -22.6071 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75120 CPU: 450.724, 0.00565208/step Wall: 450.724, 0.00565208/step, 0.000753611 hours remaining, 244.429688 MB of memory in use. ENERGY: 75120 2547.9432 14226.4525 14183.1254 172.5189 -233191.3337 8866.0940 93.8199 0.0000 31546.6591 -161554.7208 181.2991 -193101.3799 -161333.0508 181.2407 123.6942 161.0599 748671.3330 -11.8187 -11.6634 PRESSURE: 75160 179.015 14.1051 50.7208 41.1045 194.724 74.6289 -0.632065 63.5955 34.1528 GPRESSURE: 75160 216.988 9.44515 84.7047 17.3204 232.451 60.0736 -43.3926 96.079 60.5175 PRESSAVG: 75160 52.0052 39.5637 58.809 76.6596 76.5662 36.6115 12.2357 18.5361 3.54406 GPRESSAVG: 75160 49.2036 37.0974 59.6613 82.7085 77.464 37.7039 10.0256 24.6161 4.76208 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75160 CPU: 450.95, 0.00564962/step Wall: 450.95, 0.00564962/step, 0.000690509 hours remaining, 244.429688 MB of memory in use. ENERGY: 75160 2539.9448 14237.9014 14158.8084 166.8915 -232898.2213 8628.2038 95.9597 0.0000 31596.1251 -161474.3866 181.5834 -193070.5117 -161254.9812 181.4334 135.9637 169.9853 749604.8671 44.0385 43.8099 PRESSURE: 75200 45.0791 -7.0907 211.909 10.2678 -182.712 8.9185 137.199 -6.36085 -94.8191 GPRESSURE: 75200 14.2891 34.5516 223.395 36.5459 -108.678 63.4614 102.365 19.2075 -29.378 PRESSAVG: 75200 -43.49 11.9951 45.3553 35.6013 19.1886 16.8939 -22.9769 5.09599 -21.0065 GPRESSAVG: 75200 -39.786 8.53857 47.5153 33.2476 18.0304 13.9407 -13.4894 2.45969 -23.4339 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75200 CPU: 451.177, 0.00566177/step Wall: 451.177, 0.00566177/step, 0.000629086 hours remaining, 244.429688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 75200 2566.6831 14259.6026 14160.5584 162.4182 -232966.2435 8683.3642 100.0544 0.0000 31618.0781 -161415.4845 181.7095 -193033.5626 -161190.1944 181.7870 -77.4840 -41.2556 749743.4034 -15.1026 -15.0631 PRESSURE: 75240 113.938 -30.0018 46.2466 -7.91416 -12.44 97.9327 -26.784 72.7644 -23.785 GPRESSURE: 75240 179.756 -136.79 36.5183 31.6214 25.6759 88.5827 -57.5551 71.4871 -50.9873 PRESSAVG: 75240 -33.0933 20.7723 108.303 36.6885 20.8076 0.476417 35.3182 -21.1402 -21.1796 GPRESSAVG: 75240 -34.3132 25.1259 104.622 41.0913 20.7649 4.59322 24.3331 -25.7889 -21.4217 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75240 CPU: 451.404, 0.0056819/step Wall: 451.404, 0.0056819/step, 0.00056819 hours remaining, 244.429688 MB of memory in use. ENERGY: 75240 2562.4253 14263.3747 14168.7756 174.9888 -232942.2802 8566.8770 90.6106 0.0000 31726.2852 -161388.9429 182.3314 -193115.2282 -161160.4175 181.8812 25.9044 51.4814 749820.0628 -11.1551 -11.6566 PRESSURE: 75280 -71.901 9.58429 124.228 42.813 -46.2104 -213.41 52.9133 -214.738 106.644 GPRESSURE: 75280 -1.67419 38.5806 153.405 -56.35 11.0978 -227.573 35.4332 -208.152 86.2135 PRESSAVG: 75280 -19.9828 -21.7875 64.0841 1.3463 -30.6425 0.541397 -12.78 -11.492 14.5204 GPRESSAVG: 75280 -16.9826 -28.3157 66.2646 -2.73456 -30.0715 -2.1149 -14.9886 -7.90718 11.7339 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75280 CPU: 451.631, 0.00568537/step Wall: 451.631, 0.00568537/step, 0.000505367 hours remaining, 244.429688 MB of memory in use. ENERGY: 75280 2595.5178 14264.6865 14185.9413 155.2719 -233105.7327 8641.2471 86.7394 0.0000 31815.7557 -161360.5729 182.8456 -193176.3287 -161136.0999 182.0175 -3.8226 31.8791 749795.6973 -12.0349 -11.7734 PRESSURE: 75320 -156.547 -230.011 74.7756 -180.082 -187.35 101.575 55.1802 165.851 -109.573 GPRESSURE: 75320 -93.3442 -215.881 49.0108 -149.36 -166.169 127.604 117.903 178.344 -94.9937 PRESSAVG: 75320 48.937 -52.9712 -60.8012 -7.95356 -78.8608 -14.6219 -109.627 13.3481 12.4991 GPRESSAVG: 75320 43.3367 -42.6541 -62.8464 -10.6383 -74.4108 -7.46413 -98.9014 14.6983 12.7026 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75320 CPU: 451.858, 0.00566561/step Wall: 451.858, 0.00566562/step, 0.000440659 hours remaining, 244.429688 MB of memory in use. ENERGY: 75320 2606.9950 14310.3767 14155.8677 164.7116 -232801.3882 8443.9818 86.0097 0.0000 31717.3604 -161316.0853 182.2801 -193033.4457 -161090.1206 181.9792 -151.1568 -118.1690 750174.5836 -5.8082 -6.1238 PRESSURE: 75360 -30.7283 -11.0236 88.4962 11.4009 116.296 -72.5199 89.8576 5.5563 269.986 GPRESSURE: 75360 33.6729 43.5109 28.7263 -67.9184 165.904 -47.557 127.166 -101.571 262.727 PRESSAVG: 75360 47.3456 -69.5329 118.501 -32.962 -15.5983 -49.7622 110.798 32.3483 -41.7363 GPRESSAVG: 75360 48.7029 -74.0749 120.137 -29.0633 -19.5518 -58.88 108.19 31.2901 -39.4081 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75360 CPU: 452.084, 0.00563985/step Wall: 452.084, 0.00563985/step, 0.00037599 hours remaining, 244.429688 MB of memory in use. ENERGY: 75360 2625.9794 14246.4088 14191.9317 165.0475 -233113.5753 8749.2638 87.7837 0.0000 31736.4683 -161310.6922 182.3899 -193047.1605 -161087.2312 182.2030 118.5181 154.1013 748894.1401 -3.3297 -3.4190 PRESSURE: 75400 355.479 13.0009 78.6348 37.6351 161.712 75.4993 57.1003 114.442 -45.4379 GPRESSURE: 75400 427.017 -0.341415 9.33984 -28.3285 204.959 95.7166 102.029 183.564 -80.7042 PRESSAVG: 75400 125.912 -60.2417 160.028 -39.2067 -45.7632 -72.9922 151.436 -16.4348 17.9918 GPRESSAVG: 75400 124.275 -61.8775 160.173 -42.8103 -49.525 -77.2219 144.019 -9.62214 20.7739 TIMING: 75400 CPU: 452.311, 0.00569294/step Wall: 452.311, 0.00569294/step, 0.000316275 hours remaining, 244.429688 MB of memory in use. ENERGY: 75400 2587.5338 14369.1881 14131.1109 183.4506 -233254.6502 8820.5084 91.3452 0.0000 31748.7801 -161322.7332 182.4607 -193071.5132 -161096.0669 182.2328 157.2508 183.7575 748613.8154 32.7134 31.8414 PRESSURE: 75440 -155.744 -21.3274 211.345 7.66131 -134.495 -24.9303 171.076 -109.141 84.0364 GPRESSURE: 75440 -70.0821 -45.6493 211.888 -42.2669 -136.421 -49.5941 155.572 -77.4629 106.994 PRESSAVG: 75440 17.407 -94.4943 53.6716 -62.8028 -40.1433 63.0519 25.8249 31.9396 5.79235 GPRESSAVG: 75440 18.3366 -89.9309 50.8302 -58.2956 -38.0002 65.9618 36.0427 29.7833 3.13957 TIMING: 75440 CPU: 452.537, 0.00564253/step Wall: 452.537, 0.00564253/step, 0.000250779 hours remaining, 244.429688 MB of memory in use. ENERGY: 75440 2618.9142 14367.2040 14132.9854 156.4288 -232963.6698 8491.5428 93.5731 0.0000 31721.4224 -161381.5991 182.3035 -193103.0215 -161155.1994 182.0528 -68.7341 -33.1696 749007.6617 -5.6480 -5.5080 PRESSURE: 75480 -1.57491 -37.4682 93.983 4.46401 94.2797 96.8905 17.9889 2.47384 230.15 GPRESSURE: 75480 69.8408 -27.8139 94.6832 88.2372 100.158 144.841 83.023 -26.969 244.75 PRESSAVG: 75480 -2.46882 -0.384716 150.878 27.5966 50.34 53.2236 93.3097 -46.112 -25.7934 GPRESSAVG: 75480 -6.94639 -6.39588 150.529 23.7983 48.23 62.4328 92.0246 -53.203 -19.9187 TIMING: 75480 CPU: 452.764, 0.00567884/step Wall: 452.764, 0.00567883/step, 0.000189294 hours remaining, 244.429688 MB of memory in use. ENERGY: 75480 2604.1351 14303.7849 14145.8606 162.2894 -232877.1912 8513.9214 90.6968 0.0000 31656.9239 -161399.5791 181.9328 -193056.5031 -161176.2181 182.1116 107.6181 138.2494 748212.8103 7.3593 7.1216 PRESSURE: 75520 -57.831 -63.0445 185.353 -25.3199 43.5415 -128.798 117.724 -193.896 -150.21 GPRESSURE: 75520 -26.9637 -100.037 112.551 65.6172 105.928 -146.879 168.772 -185.15 -131.366 PRESSAVG: 75520 19.4539 -20.0245 119.277 22.8546 16.4981 91.0204 44.3613 8.32977 64.5639 GPRESSAVG: 75520 21.1568 -14.3054 121.773 36.1964 19.2211 82.3186 43.4415 10.9822 59.1393 TIMING: 75520 CPU: 452.992, 0.005704/step Wall: 452.992, 0.005704/step, 0.000126756 hours remaining, 244.429688 MB of memory in use. ENERGY: 75520 2588.1884 14344.4923 14142.5055 169.5820 -233177.3911 8776.6694 91.9709 0.0000 31737.5531 -161326.4295 182.3962 -193063.9826 -161101.5351 182.0355 -54.8331 -17.4673 748293.2407 33.5053 33.1724 PRESSURE: 75560 18.5892 11.5373 90.8978 51.1729 -277.355 21.8242 31.1576 -8.93114 -344.336 GPRESSURE: 75560 7.94612 78.1913 92.217 -9.5874 -265.407 67.1282 59.9069 62.2071 -262.664 PRESSAVG: 75560 -7.93338 -29.1556 52.275 10.1163 -80.7782 5.3716 -8.769 -46.4179 -22.4897 GPRESSAVG: 75560 -8.72125 -40.7667 45.5258 -1.10356 -82.0912 9.14729 -7.11036 -36.4667 -20.0192 TIMING: 75560 CPU: 453.219, 0.00566084/step Wall: 453.219, 0.00566083/step, 6.28981e-05 hours remaining, 244.429688 MB of memory in use. ENERGY: 75560 2552.2875 14248.8950 14144.0258 172.5313 -232630.1355 8339.6277 93.1240 0.0000 31739.7558 -161339.8884 182.4088 -193079.6442 -161111.4103 181.7622 -201.0339 -173.3751 749377.6908 -37.0671 -36.9439 PRESSURE: 75600 -157.382 -15.7027 -24.0635 6.17322 -31.4534 -37.7012 -27.576 -34.1869 -266.051 GPRESSURE: 75600 -80.5143 -29.4747 9.74837 44.8687 -59.2574 -54.6782 5.12285 -34.9895 -225.706 PRESSAVG: 75600 19.2349 -19.4026 -2.34795 15.1495 -73.1825 -3.07623 -37.4671 -16.2864 23.6868 GPRESSAVG: 75600 21.8593 -1.24401 3.5145 18.5207 -72.0643 -3.5753 -36.701 -26.5283 19.6625 TIMING: 75600 CPU: 453.445, 0.00565815/step Wall: 453.445, 0.00565816/step, 0 hours remaining, 244.429688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 75600 2626.9955 14442.7088 14136.9846 160.3619 -232985.2608 8535.5266 85.0603 0.0000 31709.2237 -161288.3995 182.2333 -192997.6231 -161066.6323 182.2365 -151.6286 -121.8259 749353.1243 -10.0869 -10.1808 TCL: Setting parameter langevintemp to 185 TCL: Setting parameter langevinpistontemp to 185 TCL: Running for 600 steps PRESSURE: 75600 -161.166 -16.0651 -24.4617 5.81075 -29.7759 -37.063 -27.9747 -33.5487 -265.926 GPRESSURE: 75600 -80.8813 -29.2967 9.7697 45.0466 -59.4881 -54.5865 5.14369 -34.8977 -225.971 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 75600 2626.9955 14442.7088 14136.9846 160.3619 -232985.2604 8535.5266 85.0603 0.0000 31708.4095 -161289.2131 182.2287 -192997.6227 -161064.2818 182.2287 -152.2893 -122.1135 749353.1243 -152.2893 -122.1135 PRESSURE: 75640 -203.897 -117.644 -196.836 -111.847 6.66187 -171.572 -170.587 -169.257 -168.624 GPRESSURE: 75640 -135.267 -133.725 -238.53 -87.4471 30.5827 -165.449 -83.6088 -155.911 -160.838 PRESSAVG: 75640 -10.0864 -95.4116 -52.2394 -83.8612 24.7843 -52.984 -35.8994 -48.6206 -16.7642 GPRESSAVG: 75640 -8.84704 -105.44 -54.1493 -86.4943 24.7246 -53.1423 -37.5096 -51.229 -17.1475 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75640 CPU: 453.684, 0.0056526/step Wall: 453.684, 0.00565259/step, 0.000879292 hours remaining, 244.429688 MB of memory in use. ENERGY: 75640 2592.1287 14215.7241 14157.8463 167.3991 -232973.8707 8568.7261 89.2073 0.0000 31878.0113 -161304.8277 183.2034 -193182.8390 -161069.6698 182.1596 -121.9529 -88.5077 749247.5832 -0.6888 -0.4233 PRESSURE: 75680 -3.28937 -159.719 34.5675 -149.662 -261.75 -45.1817 64.2466 -32.114 -120.951 GPRESSURE: 75680 -29.5466 -81.7548 45.5481 -195.389 -197.866 -71.766 59.2609 -57.2274 -73.1455 PRESSAVG: 75680 -0.877729 -56.4248 41.8072 -55.7037 0.648214 -86.1753 66.6801 -76.0502 14.2721 GPRESSAVG: 75680 0.127994 -60.2269 44.667 -50.5538 -0.388376 -90.2241 62.2301 -73.9895 14.0331 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75680 CPU: 453.91, 0.00566383/step Wall: 453.91, 0.00566383/step, 0.000818109 hours remaining, 244.429688 MB of memory in use. ENERGY: 75680 2571.8372 14273.3807 14174.4309 168.7532 -232911.9309 8685.3315 94.6564 0.0000 31667.5199 -161276.0211 181.9937 -192943.5410 -161049.5017 181.8879 -128.6634 -100.1861 748541.7944 4.6809 4.5909 PRESSURE: 75720 -113.102 11.1451 65.1636 1.05511 86.4234 -30.9886 99.9586 4.14211 92.1236 GPRESSURE: 75720 -56.4919 8.50065 4.79775 43.2666 84.4715 -56.7219 80.9203 96.0117 129.522 PRESSAVG: 75720 93.5681 -46.7628 -71.5692 -41.2213 -0.635161 -25.2381 -36.4287 1.57045 -7.75338 GPRESSAVG: 75720 90.5037 -41.6185 -76.8642 -45.172 -1.73276 -23.2496 -31.6918 3.70893 -3.64881 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75720 CPU: 454.139, 0.00570428/step Wall: 454.139, 0.00570428/step, 0.00076057 hours remaining, 244.429688 MB of memory in use. ENERGY: 75720 2615.9459 14309.4221 14158.6332 167.7138 -232893.8350 8607.0064 88.6446 0.0000 31738.8502 -161207.6187 182.4036 -192946.4689 -160978.5116 181.9211 21.8151 52.5004 748354.0594 28.3932 28.3741 PRESSURE: 75760 -150.3 9.13912 -20.1145 16.0737 -221.936 40.1619 4.82026 60.7939 -191.527 GPRESSURE: 75760 -160.623 -15.4019 34.4713 -16.825 -147.894 82.8055 -0.0409242 -71.9668 -175.994 PRESSAVG: 75760 -102.709 9.8541 -42.0138 5.31742 54.6635 -28.6561 -8.35312 -4.32538 -57.3203 GPRESSAVG: 75760 -101.228 8.45205 -35.2837 15.8523 54.996 -29.3592 -8.43063 -9.72448 -58.3923 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75760 CPU: 454.366, 0.00568216/step Wall: 454.366, 0.00568216/step, 0.000694486 hours remaining, 244.429688 MB of memory in use. ENERGY: 75760 2612.9432 14331.2116 14129.4734 165.8468 -232563.5857 8342.4038 90.1700 0.0000 31727.3986 -161164.1384 182.3378 -192891.5370 -160939.9843 182.3667 -187.9211 -161.5036 749359.4663 -35.1218 -34.8748 PRESSURE: 75800 -170.385 -122.965 -96.7214 -84.5907 -249.473 -289.361 -104.808 -313.294 -229.558 GPRESSURE: 75800 -122.35 -80.4607 -88.6969 -88.5345 -243.764 -272.248 -96.8878 -268.706 -193.131 PRESSAVG: 75800 62.805 -35.8491 -83.9257 -7.70018 -129.198 13.357 -75.1635 17.4987 -33.9533 GPRESSAVG: 75800 61.6393 -32.3419 -89.4146 -15.224 -126.537 16.5527 -81.5991 19.2656 -35.2205 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75800 CPU: 454.593, 0.00566953/step Wall: 454.593, 0.00566954/step, 0.000629949 hours remaining, 244.429688 MB of memory in use. ENERGY: 75800 2589.9641 14291.3214 14195.9403 174.3176 -232803.4064 8508.1440 91.9154 0.0000 31763.1467 -161188.6569 182.5432 -192951.8037 -160962.5583 182.3641 -216.4719 -186.4149 748563.8234 -33.4486 -33.3728 PRESSURE: 75840 28.0535 -34.5448 168.091 -14.2304 -236.894 167.874 134.469 122.582 -150.24 GPRESSURE: 75840 8.24826 -22.9819 167.3 -35.2002 -137.687 246.499 65.1033 77.8941 -139.039 PRESSAVG: 75840 45.9871 -48.1807 16.9197 -14.2468 23.7436 9.30442 -7.6611 -33.3951 15.8822 GPRESSAVG: 75840 49.5233 -48.7182 20.1617 -18.0586 21.0911 14.7872 -7.20705 -33.8538 15.6342 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75840 CPU: 454.822, 0.00573986/step Wall: 454.822, 0.00573985/step, 0.000573985 hours remaining, 244.429688 MB of memory in use. ENERGY: 75840 2585.3900 14366.2218 14140.7736 170.7821 -232458.8049 8177.6291 98.2612 0.0000 31684.4357 -161235.3115 182.0909 -192919.7471 -161009.6643 182.0216 -119.6935 -89.4926 748918.9490 28.5377 28.7495 PRESSURE: 75880 -124.768 12.3589 -13.7071 15.4057 -141.226 -44.0629 -32.454 -63.0652 -159.259 GPRESSURE: 75880 -43.5212 -53.6854 -4.33759 133.372 -144.683 -29.1156 41.8036 -69.01 -133.865 PRESSAVG: 75880 -9.84041 -3.27306 -6.18623 1.11174 0.429603 64.5959 -26.9313 26.4412 43.6645 GPRESSAVG: 75880 -10.6708 -0.929545 -6.29932 1.8524 -2.14222 62.0187 -22.1108 26.5879 46.9363 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75880 CPU: 455.052, 0.00575567/step Wall: 455.052, 0.00575568/step, 0.000511616 hours remaining, 244.351562 MB of memory in use. ENERGY: 75880 2659.6386 14373.2248 14146.3222 184.5519 -232538.2981 8307.7088 96.1984 0.0000 31602.6298 -161168.0236 181.6207 -192770.6533 -160949.5740 182.1568 -141.7510 -107.3562 748338.5240 11.4179 11.3744 PRESSURE: 75920 -163.25 86.8076 133.011 116.688 14.3273 -36.8151 165.129 -58.6251 166.741 GPRESSURE: 75920 -142.457 73.2661 108.927 143.719 67.0322 -33.1432 116.07 -146.566 174.358 PRESSAVG: 75920 25.8583 -43.0059 47.0715 -21.3608 -59.119 -54.4015 50.5398 -71.175 -24.9302 GPRESSAVG: 75920 25.0718 -53.3772 46.5017 -14.0075 -56.6117 -60.2749 54.7699 -71.0933 -26.6461 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75920 CPU: 455.281, 0.0057084/step Wall: 455.281, 0.0057084/step, 0.000443986 hours remaining, 244.429688 MB of memory in use. ENERGY: 75920 2609.7293 14258.0857 14157.0674 167.1778 -232623.8291 8511.6799 94.5913 0.0000 31722.8299 -161102.6678 182.3115 -192825.4977 -160880.5241 182.0841 5.9395 32.9778 748497.0637 -19.3970 -19.3953 PRESSURE: 75960 37.4318 -46.4662 70.8901 -18.7585 77.9534 -20.0184 114.231 -9.68689 -189.543 GPRESSURE: 75960 77.12 -53.3455 42.9854 -66.2102 68.7391 -63.8642 76.288 -30.2002 -120.265 PRESSAVG: 75960 -44.7059 22.0239 15.5239 54.3934 54.3775 -50.4364 51.9667 -61.4875 9.67771 GPRESSAVG: 75960 -45.7425 28.9093 12.18 48.6579 58.473 -54.0676 45.341 -60.4188 6.79901 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75960 CPU: 455.512, 0.0057918/step Wall: 455.512, 0.0057918/step, 0.00038612 hours remaining, 244.429688 MB of memory in use. ENERGY: 75960 2646.7392 14240.5159 14175.0527 161.9534 -232902.1311 8608.2676 96.9948 0.0000 31940.3934 -161032.2140 183.5619 -192972.6074 -160803.4027 182.6956 -24.7194 8.5312 748862.0622 6.4498 6.5098 PRESSURE: 76000 128.796 -128.342 187.28 -152.351 -136.116 -90.8488 216.503 -48.9041 255.044 GPRESSURE: 76000 138.424 -169.486 128.427 25.1435 -41.8786 -30.9225 224.293 60.4418 256.034 PRESSAVG: 76000 -16.1612 -1.77801 79.8426 -3.98549 -41.4173 40.7476 132.298 73.2308 15.6114 GPRESSAVG: 76000 -15.0259 -5.18724 73.7341 -0.601821 -38.9616 44.9474 145.325 72.8594 13.9265 TIMING: 76000 CPU: 455.743, 0.00576792/step Wall: 455.743, 0.00576792/step, 0.00032044 hours remaining, 244.429688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 76000 2604.7243 14297.8860 14175.1046 172.4784 -232665.5807 8582.0934 87.9995 0.0000 31737.7119 -161007.5826 182.3971 -192745.2944 -160788.6282 182.9080 82.5748 117.5265 748798.4088 -13.9890 -13.3537 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 76000 WRITING COORDINATES TO RESTART FILE AT STEP 76000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 76000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 76040 157.949 106.584 -89.0255 21.6272 -28.2932 41.3529 -106.225 108.602 -402.226 GPRESSURE: 76040 152.235 52.8733 -9.57047 60.917 2.01896 -20.4227 -52.1444 5.99012 -334.832 PRESSAVG: 76040 -2.18139 10.9209 101.435 -44.1543 24.9861 -33.8022 99.3331 15.1852 -66.0483 GPRESSAVG: 76040 -2.97087 15.8725 109.781 -45.6862 24.4913 -29.8648 84.5891 9.98893 -64.7128 TIMING: 76040 CPU: 456.066, 0.00805971/step Wall: 456.066, 0.00805971/step, 0.000358209 hours remaining, 244.554688 MB of memory in use. ENERGY: 76040 2617.4989 14381.2606 14174.9475 180.4055 -232515.3009 8480.7540 89.0189 0.0000 31628.7806 -160962.6349 181.7710 -192591.4155 -160737.7683 182.3138 -90.8568 -60.1925 748488.1079 -14.4145 -14.3974 PRESSURE: 76080 37.5914 47.6155 111.74 -40.4144 39.8841 -46.9864 64.2848 16.2237 96.6059 GPRESSURE: 76080 61.4154 124.207 87.503 -41.7647 120.423 -17.8746 -0.0152397 4.15659 94.4947 PRESSAVG: 76080 -17.6883 68.1142 1.18119 -18.8039 -8.85323 -96.762 -38.0663 -30.0919 -14.5882 GPRESSAVG: 76080 -17.5118 71.3373 3.13209 -20.0249 -13.9796 -96.6867 -30.3833 -24.7365 -10.2758 TIMING: 76080 CPU: 456.294, 0.00571859/step Wall: 456.294, 0.00571859/step, 0.00019062 hours remaining, 244.554688 MB of memory in use. ENERGY: 76080 2625.6587 14299.5911 14182.0246 158.8170 -232632.8586 8500.1913 89.8913 0.0000 31807.5541 -160969.1304 182.7985 -192776.6845 -160743.9504 182.6336 58.0271 92.1110 748999.0178 -13.7099 -13.9224 PRESSURE: 76120 -167.802 -21.9807 -238.682 -73.8012 -299.395 7.01656 -274.591 39.7958 299.546 GPRESSURE: 76120 -138.801 18.2061 -262.33 -52.8271 -279.676 107.623 -173.883 45.7178 351.465 PRESSAVG: 76120 -9.77429 3.89617 83.1887 -69.5457 62.0134 -32.1234 43.2085 29.3961 -52.9768 GPRESSAVG: 76120 -13.5263 -0.0923121 81.7392 -65.1602 63.9056 -35.0232 42.6751 23.5263 -50.7068 TIMING: 76120 CPU: 456.521, 0.00566824/step Wall: 456.521, 0.00566824/step, 0.000125961 hours remaining, 244.554688 MB of memory in use. ENERGY: 76120 2566.9078 14399.0949 14193.2734 172.4011 -232533.2731 8401.1433 85.4052 0.0000 31726.5576 -160988.4898 182.3330 -192715.0474 -160764.2604 182.9223 -55.8838 -22.3374 749033.0807 -0.2459 -0.1092 PRESSURE: 76160 69.5671 -115.446 63.063 -140.197 -25.2235 77.3686 89.7788 100.472 -249.818 GPRESSURE: 76160 134.824 -43.976 31.6417 -60.5499 14.3294 100.278 -21.1252 84.0805 -267.444 PRESSAVG: 76160 -0.110993 23.147 -38.2932 -11.2978 -30.7022 20.4067 -49.0834 43.7193 39.2217 GPRESSAVG: 76160 6.22218 22.2836 -42.0724 -21.4669 -34.5511 23.6393 -55.5091 52.4815 35.5965 TIMING: 76160 CPU: 456.748, 0.00566638/step Wall: 456.748, 0.00566639/step, 6.29598e-05 hours remaining, 244.554688 MB of memory in use. ENERGY: 76160 2605.6459 14438.2467 14132.1243 166.6738 -232635.0477 8499.2085 92.6637 0.0000 31817.9041 -160882.5807 182.8579 -192700.4848 -160660.9481 182.7697 -68.4913 -39.4300 749041.1854 2.8028 2.4225 LDB: ============= START OF LOAD BALANCING ============== 469.305 LDB: ============== END OF LOAD BALANCING =============== 469.305 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 469.306 PRESSURE: 76200 -90.7559 14.356 71.2668 17.2806 9.31179 -156.395 147.366 -162.467 9.54725 GPRESSURE: 76200 -44.7997 -108.345 82.415 38.4083 42.4306 -184.427 101.548 -175.83 27.4168 PRESSAVG: 76200 -78.665 29.835 -65.7834 13.803 7.71016 -16.4183 -8.95203 -12.486 53.3685 GPRESSAVG: 76200 -84.6667 37.6102 -69.1641 16.3906 12.3489 -17.6264 3.07183 -14.8549 54.7008 TIMING: 76200 CPU: 456.976, 0.0057071/step Wall: 456.976, 0.0057071/step, 0 hours remaining, 244.230469 MB of memory in use. ENERGY: 76200 2633.7252 14346.9294 14144.6363 153.2695 -232811.9748 8744.0844 93.0276 0.0000 31874.7662 -160821.5361 183.1847 -192696.3023 -160599.8264 183.0267 -23.9656 8.3492 748354.5725 -5.8621 -5.8723 TCL: Setting parameter langevintemp to 186 TCL: Setting parameter langevinpistontemp to 186 TCL: Running for 600 steps PRESSURE: 76200 -91.1996 12.4506 68.9333 15.3751 7.767 -155.506 145.033 -161.578 9.67542 GPRESSURE: 76200 -44.3796 -108.215 82.0834 38.5381 42.3966 -184.433 101.216 -175.836 27.4282 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 76200 2633.7252 14346.9294 14144.6363 153.2695 -232811.9758 8744.0843 93.0276 0.0000 31873.9614 -160822.3420 183.1801 -192696.3034 -160602.8965 183.1801 -24.5857 8.4817 748354.5725 -24.5857 8.4817 PRESSURE: 76240 117.687 -12.2209 -159.369 27.7125 -100.691 161.152 -84.419 101.336 -296.817 GPRESSURE: 76240 108.97 -64.676 -100.79 23.7597 -44.7518 149.241 -105.542 111.904 -240.597 PRESSAVG: 76240 23.1016 -65.5761 -108.787 -43.1085 79.4627 -63.475 -27.2192 -91.1725 -12.518 GPRESSAVG: 76240 27.8217 -79.1124 -100.446 -37.5163 74.9284 -64.1032 -31.6705 -86.6156 -12.372 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 76240 CPU: 457.214, 0.00565387/step Wall: 457.214, 0.00565387/step, 0.000879491 hours remaining, 244.433594 MB of memory in use. ENERGY: 76240 2643.2185 14419.8486 14151.1407 169.9442 -232698.3131 8574.3543 94.0274 0.0000 31819.6267 -160826.1527 182.8678 -192645.7794 -160605.4376 183.2131 -93.2734 -58.7930 748513.0648 30.0154 30.1260 LDB: ============= START OF LOAD BALANCING ============== 469.881 LDB: Largest compute 2321 load 0.064771 is 17.6% of average load 0.367785 LDB: Average compute 0.010027 is 2.7% of average load 0.367785 LDB: TIME 469.882 LOAD: AVG 0.367785 MAX 0.413404 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 None MEM: 244.477 MB LDB: TIME 469.882 LOAD: AVG 0.367785 MAX 0.413404 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 244.535 MB LDB: TIME 469.883 LOAD: AVG 0.367785 MAX 0.413404 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 244.535 MB LDB: ============== END OF LOAD BALANCING =============== 469.884 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 469.887 PRESSURE: 76280 -217.276 -61.5377 -55.9026 -8.22093 -188.281 -177.383 22.3519 -264.541 -115.399 GPRESSURE: 76280 -180.915 -43.4704 -106.952 -20.3179 -216.147 -219.334 61.5777 -254.2 -38.6621 PRESSAVG: 76280 -19.8482 -64.1011 -72.8467 -16.4382 12.9012 -54.9386 9.14372 -132.591 24.2543 GPRESSAVG: 76280 -26.4512 -57.8151 -78.0233 -15.829 17.4981 -56.3762 -0.679709 -134.652 25.5263 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 76280 CPU: 457.451, 0.00592657/step Wall: 457.451, 0.00592657/step, 0.00085606 hours remaining, 244.703125 MB of memory in use. ENERGY: 76280 2609.0788 14485.6461 14179.5886 169.7920 -232484.0953 8468.1514 90.0864 0.0000 31760.2791 -160721.4728 182.5268 -192481.7519 -160493.1651 183.2431 -173.6523 -145.2415 749699.5111 5.7691 5.5244 PRESSURE: 76320 -227.114 -125.341 -81.1743 -40.8304 -157.883 196.676 -20.6441 114.997 -466.117 GPRESSURE: 76320 -131.206 -152.071 -135.571 -42.4805 -153.37 225.086 8.41317 141.398 -468.134 PRESSAVG: 76320 45.3138 -80.2361 -11.5575 -9.75442 -79.6894 31.89 54.2839 -50.6344 -10.721 GPRESSAVG: 76320 50.6421 -79.5018 -11.0913 -15.0834 -83.9824 29.8599 65.5696 -48.9459 -11.8583 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 76320 CPU: 457.682, 0.00575264/step Wall: 457.682, 0.00575264/step, 0.000767019 hours remaining, 244.902344 MB of memory in use. ENERGY: 76320 2607.9314 14296.4341 14160.8088 169.3780 -232228.3727 8321.8106 88.4865 0.0000 31859.8243 -160723.6991 183.0988 -192583.5234 -160501.1021 183.1715 -283.7047 -250.9032 749599.4220 -15.0322 -15.0662 PRESSURE: 76360 -177.515 -180.939 68.9354 -123.387 -104.665 217.576 147.727 187.559 -268.073 GPRESSURE: 76360 -126.661 -231.104 33.5017 5.7928 -88.0169 231.333 115.193 160.322 -240.741 PRESSAVG: 76360 -57.1247 -129.517 -21.44 -53.6453 -54.6666 121.716 45.5475 54.3014 11.246 GPRESSAVG: 76360 -62.1222 -134.161 -18.9426 -47.5336 -53.0122 124.951 43.1146 55.75 13.7315 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 76360 CPU: 457.908, 0.00565634/step Wall: 457.908, 0.00565634/step, 0.00069133 hours remaining, 244.902344 MB of memory in use. ENERGY: 76360 2593.8083 14400.6954 14162.4550 173.6299 -232566.3459 8503.8164 83.6226 0.0000 31947.7166 -160700.6017 183.6040 -192648.3183 -160473.2636 183.3178 -183.4177 -151.8065 749631.4925 -33.5151 -33.8010 PRESSURE: 76400 119.365 -52.4486 -274.173 -16.2945 -185.068 -88.0133 -221.628 -86.8052 123.667 GPRESSURE: 76400 139.925 -93.7202 -282.551 33.3785 -123.552 -56.9657 -69.1636 -168.202 141.784 PRESSAVG: 76400 20.1279 -128.335 15.1221 -87.1396 -73.4171 -56.0431 83.3383 -67.5469 28.8795 GPRESSAVG: 76400 28.8577 -126.658 14.5694 -82.4363 -74.5243 -50.8016 75.5781 -72.1897 22.2104 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 76400 CPU: 458.135, 0.00568289/step Wall: 458.135, 0.00568289/step, 0.000631433 hours remaining, 244.902344 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: 76400 2649.5654 14272.9983 14155.1568 178.3231 -232479.4010 8484.0439 82.0495 0.0000 31974.0213 -160683.2425 183.7551 -192657.2639 -160451.5060 183.3113 19.3212 52.7191 749570.6031 -8.1366 -7.8188 PRESSURE: 76440 128.729 -370.985 265.858 -381.677 218.045 25.0409 276.265 25.2916 254.488 GPRESSURE: 76440 177.295 -419.222 224.343 -382.966 220.341 -35.1916 263.817 51.6171 312.448 PRESSAVG: 76440 9.3904 -92.0742 10.8411 -80.0134 24.9161 24.9965 37.388 39.2285 10.467 GPRESSAVG: 76440 5.12593 -94.0326 13.8921 -82.8803 22.7452 15.7125 41.731 41.5102 16.5636 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 76440 CPU: 458.365, 0.00574718/step Wall: 458.365, 0.00574718/step, 0.000574718 hours remaining, 244.902344 MB of memory in use. ENERGY: 76440 2594.6765 14281.0430 14151.7847 165.8778 -232470.0455 8662.7045 86.5220 0.0000 31845.4697 -160681.9674 183.0164 -192527.4370 -160453.0726 183.3604 200.4206 236.6946 748486.2452 14.9245 14.8116 PRESSURE: 76480 -103.02 -50.8162 -37.4381 -110.021 262.34 -93.7156 -50.8599 -93.761 -83.0405 GPRESSURE: 76480 -48.8252 3.30009 -11.9791 -215.012 257.311 -130.009 -35.1958 45.8092 -49.8172 PRESSAVG: 76480 27.4271 -21.534 27.0429 -56.4449 48.5192 19.6415 23.0146 14.3586 31.2774 GPRESSAVG: 76480 30.8345 -19.8099 25.3192 -59.7408 50.3104 25.9274 28.3526 16.0178 26.0849 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 76480 CPU: 458.594, 0.00571975/step Wall: 458.594, 0.00571975/step, 0.000508422 hours remaining, 244.902344 MB of memory in use. ENERGY: 76480 2625.7071 14271.2464 14171.2901 162.2712 -232665.7940 8661.5632 95.5627 0.0000 31973.1597 -160704.9937 183.7502 -192678.1534 -160475.2499 183.3144 25.4266 52.8894 748621.3155 35.7412 35.7433 PRESSURE: 76520 -247.175 213.906 -8.95238 161.58 -145.622 42.2292 0.902413 77.8787 47.5586 GPRESSURE: 76520 -161.602 211.739 -2.4841 214.663 -145.997 31.2812 -11.2616 54.8011 67.9021 PRESSAVG: 76520 28.3699 29.0984 -9.71929 -32.227 14.4006 -27.7885 -8.53062 -9.24387 12.5263 GPRESSAVG: 76520 26.3084 30.7251 -8.33827 -35.6154 16.8312 -26.4553 -19.0447 -7.31483 12.2659 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 76520 CPU: 458.821, 0.00567096/step Wall: 458.821, 0.00567095/step, 0.000441074 hours remaining, 244.902344 MB of memory in use. ENERGY: 76520 2627.3026 14426.3415 14139.2704 166.1198 -232591.5161 8520.3165 90.5178 0.0000 31930.0690 -160691.5785 183.5025 -192621.6474 -160463.5887 183.3884 -115.0795 -79.8988 748638.5143 18.4323 18.4685 PRESSURE: 76560 23.4633 -0.0826228 -91.2375 -36.2443 -35.3866 -111.523 -75.9693 -71.9815 48.5583 GPRESSURE: 76560 10.8547 49.9305 -121.899 -81.0425 28.984 -142.207 -110.423 -78.217 83.6259 PRESSAVG: 76560 -15.5425 -5.66369 -25.1502 -47.0343 -34.0913 -76.9841 -13.1103 -32.8622 21.1984 GPRESSAVG: 76560 -18.1611 -6.44419 -21.0568 -42.3885 -29.6568 -77.4346 -15.2209 -40.0618 20.3957 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 76560 CPU: 459.049, 0.00570256/step Wall: 459.049, 0.00570256/step, 0.000380171 hours remaining, 244.902344 MB of memory in use. ENERGY: 76560 2593.2387 14404.6666 14145.3783 175.9490 -232386.3307 8404.0101 90.3960 0.0000 31936.2546 -160636.4375 183.5381 -192572.6921 -160409.8989 183.4506 12.2117 41.1549 748780.7748 -9.4784 -9.1407 PRESSURE: 76600 -51.71 -112.054 8.49151 -159.76 1.39014 144.592 40.063 183.771 -30.2289 GPRESSURE: 76600 36.1898 -119.826 -34.4405 -113.882 -3.16916 180.028 104.973 89.6082 -20.4557 PRESSAVG: 76600 5.92971 77.013 -84.3599 30.8518 28.6463 129.758 -64.9957 169.361 -15.1675 GPRESSAVG: 76600 7.56436 82.8733 -84.1515 29.2299 25.4737 123.065 -49.6254 170.484 -14.9348 TIMING: 76600 CPU: 459.275, 0.00564483/step Wall: 459.275, 0.00564483/step, 0.000313602 hours remaining, 244.902344 MB of memory in use. ENERGY: 76600 2583.3774 14409.0535 14138.7183 185.7887 -232469.3952 8482.4035 90.1174 0.0000 32018.4357 -160561.5006 184.0104 -192579.9363 -160333.5656 183.7863 -26.8496 4.1883 748493.6520 6.4695 6.0344 PRESSURE: 76640 28.2609 36.5645 -66.3192 7.05235 122.077 -1.65861 -0.45334 61.8081 -67.3227 GPRESSURE: 76640 37.5296 11.768 -164.304 121.206 146.348 114.409 45.8624 148.544 -27.6063 PRESSAVG: 76640 -11.1011 -26.0857 -157.272 -59.8295 1.79866 9.06861 -97.9955 67.3172 48.3032 GPRESSAVG: 76640 -12.484 -37.1629 -167.646 -60.0075 4.80492 12.0767 -109.373 70.9925 47.2088 TIMING: 76640 CPU: 459.502, 0.00567973/step Wall: 459.502, 0.00567973/step, 0.000252432 hours remaining, 244.902344 MB of memory in use. ENERGY: 76640 2601.4646 14407.1778 14231.7513 165.4290 -232646.5480 8488.5622 88.3200 0.0000 32044.7525 -160619.0905 184.1616 -192663.8430 -160386.0028 183.9254 27.6719 52.0903 747740.1617 13.0003 13.1765 PRESSURE: 76680 -81.1314 40.7497 25.2724 34.8835 -111.51 251.521 33.3392 258.655 134.934 GPRESSURE: 76680 -57.9289 30.1172 41.1256 36.4511 -28.0224 256.418 -39.8789 181.08 146.534 PRESSAVG: 76680 33.3842 -0.484212 -70.8599 -16.9421 -3.86406 1.99098 -28.8976 47.2757 -48.9276 GPRESSAVG: 76680 33.2427 -3.69221 -66.3923 -12.0482 -5.27892 1.24101 -25.5822 47.158 -47.6985 TIMING: 76680 CPU: 459.728, 0.00566383/step Wall: 459.728, 0.00566383/step, 0.000188794 hours remaining, 244.902344 MB of memory in use. ENERGY: 76680 2611.1318 14376.7635 14157.8841 162.2204 -232300.6818 8419.9039 92.4415 0.0000 31881.3472 -160598.9893 183.2225 -192480.3365 -160372.4221 183.6918 -19.2359 20.1942 748599.9947 -6.4692 -6.5782 PRESSURE: 76720 -313.976 -147.878 -50.5252 -156.202 35.1073 -285.411 -63.541 -366.982 256.2 GPRESSURE: 76720 -215.149 -136.71 -126.619 -247.564 -6.55307 -260.069 -138.284 -398.684 289.069 PRESSAVG: 76720 -7.79642 -9.41748 -44.3831 -20.619 14.1148 -39.31 -59.1971 -90.3006 45.7944 GPRESSAVG: 76720 -6.77758 -4.22972 -48.9741 -28.4092 11.9437 -36.0519 -55.2687 -98.8827 48.5211 TIMING: 76720 CPU: 459.954, 0.00565234/step Wall: 459.954, 0.00565234/step, 0.000125607 hours remaining, 244.902344 MB of memory in use. ENERGY: 76720 2624.3573 14409.0192 14218.9360 160.1589 -232399.3540 8449.3689 93.7901 0.0000 31841.7871 -160601.9366 182.9952 -192443.7237 -160377.1458 183.4537 -7.5564 22.4558 748075.8970 17.3709 17.8957 PRESSURE: 76760 -54.4524 9.39671 -13.2566 -3.46939 -227.026 193.759 19.7498 142.068 -404.761 GPRESSURE: 76760 -94.5673 2.17956 55.5198 104.351 -115.022 194.201 45.6999 62.3148 -376.509 PRESSAVG: 76760 -7.77211 -103.994 78.9949 -110.97 -44.3522 -49.9539 94.2413 -110.296 -34.1829 GPRESSAVG: 76760 -2.81971 -100.987 81.4077 -108.845 -44.134 -56.2135 88.8842 -104.436 -39.3481 TIMING: 76760 CPU: 460.181, 0.00565596/step Wall: 460.181, 0.00565596/step, 6.28441e-05 hours remaining, 244.902344 MB of memory in use. ENERGY: 76760 2633.7506 14430.1043 14164.1807 170.5036 -232157.8868 8171.3999 89.9541 0.0000 31897.6786 -160600.3150 183.3164 -192497.9936 -160379.8261 183.3771 -228.7463 -195.3661 748532.4391 -28.7691 -28.7673 PRESSURE: 76800 -190.889 41.3969 215.863 22.2234 -130.62 105.669 218.156 54.852 -120.823 GPRESSURE: 76800 -108.425 5.55561 226.22 -10.779 -112.214 102.647 64.7125 93.2883 -144.004 PRESSAVG: 76800 30.0077 70.6664 53.4029 55.5194 -20.7687 153.441 76.1 98.6038 14.0127 GPRESSAVG: 76800 25.9784 70.4158 53.3871 51.2363 -19.7171 163.131 74.7435 97.7193 18.1494 TIMING: 76800 CPU: 460.409, 0.00570772/step Wall: 460.409, 0.00570772/step, 0 hours remaining, 244.902344 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: 76800 2586.4863 14352.1767 14192.5243 172.0981 -232563.6009 8516.7249 85.0023 0.0000 32015.6051 -160642.9831 183.9941 -192658.5883 -160418.1175 183.6440 -147.4443 -121.5476 748923.3592 7.7506 8.1369 TCL: Setting parameter langevintemp to 187 TCL: Setting parameter langevinpistontemp to 187 TCL: Running for 600 steps PRESSURE: 76800 -190.009 41.3012 215.877 22.1276 -129.07 105.248 218.169 54.4305 -120.435 GPRESSURE: 76800 -108.004 5.20247 226.341 -11.1323 -112.693 102.289 64.8334 92.9298 -144.055 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 76800 2586.4863 14352.1767 14192.5243 172.0981 -232563.6010 8516.7249 85.0023 0.0000 32014.7928 -160643.7956 183.9895 -192658.5884 -160419.9331 183.9895 -146.5047 -121.5841 748923.3592 -146.5047 -121.5841 PRESSURE: 76840 108.369 -138.247 -223.997 -143.057 29.0735 56.4897 -221.89 -3.20429 144.158 GPRESSURE: 76840 139.789 -102.379 -267.21 -136.769 49.3573 16.8234 -159.909 -103.837 183.775 PRESSAVG: 76840 -20.0653 -64.1551 -31.1392 -72.9331 48.0777 0.707969 -21.0255 -56.5497 -28.4761 GPRESSAVG: 76840 -23.8375 -60.4863 -29.6323 -68.8567 49.4356 -10.8783 -9.16539 -47.1656 -25.3701 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 76840 CPU: 460.651, 0.0057469/step Wall: 460.651, 0.0057469/step, 0.000893963 hours remaining, 244.902344 MB of memory in use. ENERGY: 76840 2584.4263 14360.1019 14176.1640 179.4906 -232379.2120 8372.4012 89.5064 0.0000 32040.0612 -160577.0603 184.1347 -192617.1216 -160342.0637 183.5251 93.8668 124.3070 748526.0181 -0.1546 0.0760 PRESSURE: 76880 108.626 -52.4243 123.792 -67.7773 -95.6319 -33.5041 89.8268 -33.9812 105.307 GPRESSURE: 76880 95.5297 49.9253 75.757 -145.206 1.07754 -20.8475 109.133 -46.0666 118.458 PRESSAVG: 76880 -88.5299 -65.2392 23.18 -74.1397 64.0002 -54.5782 -3.86629 -83.9878 13.3054 GPRESSAVG: 76880 -83.6349 -62.2222 20.2173 -81.4419 61.1733 -47.1065 -11.9696 -90.5213 13.2642 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 76880 CPU: 460.881, 0.00573184/step Wall: 460.881, 0.00573184/step, 0.000827932 hours remaining, 244.902344 MB of memory in use. ENERGY: 76880 2622.4691 14366.8777 14241.5776 185.1542 -232320.1047 8343.2306 93.2046 0.0000 31959.6507 -160507.9402 183.6726 -192467.5909 -160279.7242 183.9050 39.4339 71.6885 748404.8023 -3.7415 -3.0658 PRESSURE: 76920 293.448 169.495 -22.3514 141.206 169.707 72.6148 -55.2383 68.4632 182.387 GPRESSURE: 76920 363.171 130.161 -1.14358 164.632 157.206 68.0884 -83.6861 102.1 217.641 PRESSAVG: 76920 32.7881 -92.8713 69.3561 -115.298 -72.527 2.47082 35.0754 5.77454 3.68542 GPRESSAVG: 76920 31.6282 -101.818 76.0254 -105.092 -72.6832 1.22052 27.1459 2.52618 2.54138 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 76920 CPU: 461.11, 0.00574509/step Wall: 461.11, 0.00574509/step, 0.000766012 hours remaining, 244.902344 MB of memory in use. ENERGY: 76920 2611.9594 14344.3709 14213.1737 169.6047 -232389.8044 8474.2287 92.7456 0.0000 31926.7781 -160556.9433 183.4836 -192483.7215 -160329.2466 183.5612 215.1808 246.0059 747573.5110 -12.0178 -12.8379 PRESSURE: 76960 168.131 -48.1488 205.685 -98.727 274.427 162.691 170.14 112.914 472.576 GPRESSURE: 76960 201.43 -91.1524 190.971 -74.4056 318.482 229.721 194.323 84.7732 475.282 PRESSAVG: 76960 26.4537 25.8905 12.3455 -12.497 -28.4935 20.0907 -19.2515 0.0355473 13.2662 GPRESSAVG: 76960 27.5213 31.3878 4.51987 -11.7166 -29.7896 16.371 -6.77487 4.75901 14.7872 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 76960 CPU: 461.339, 0.00570433/step Wall: 461.339, 0.00570433/step, 0.000697196 hours remaining, 244.902344 MB of memory in use. ENERGY: 76960 2618.1697 14368.2058 14255.2651 165.1772 -232777.3201 8724.6051 92.2935 0.0000 32073.4218 -160480.1820 184.3264 -192553.6038 -160254.1211 183.6523 305.0446 331.7316 747732.3627 3.7421 4.1729 PRESSURE: 77000 171.105 17.2063 -1.36436 -5.16586 219.869 -222.833 -10.8084 -268.662 257.013 GPRESSURE: 77000 211.332 5.8698 11.8817 12.2097 233.813 -200.934 57.9543 -258.716 301.379 PRESSAVG: 77000 38.7445 -41.824 -0.639933 -79.2014 -5.24137 95.5524 -31.6055 46.0308 -8.81034 GPRESSAVG: 77000 34.9157 -43.7734 4.83623 -85.4408 -2.47256 95.8726 -36.7613 39.0657 -6.74982 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 77000 CPU: 461.569, 0.00576855/step Wall: 461.569, 0.00576856/step, 0.000640951 hours remaining, 244.902344 MB of memory in use. ENERGY: 77000 2579.6149 14311.3793 14244.8109 158.7413 -232657.1382 8717.9822 89.5701 0.0000 32087.8154 -160467.2241 184.4091 -192555.0395 -160236.4476 184.1959 215.9960 248.8417 747469.0189 8.2309 8.5644 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 77000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 77000 WRITING COORDINATES TO RESTART FILE AT STEP 77000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 77000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 77040 1.94248 -134.164 67.5882 -103.797 361.268 189.849 65.3541 149.186 -85.9157 GPRESSURE: 77040 -0.780428 -82.0485 17.2429 -104.76 374.742 207.01 36.3155 130.594 12.0791 PRESSAVG: 77040 -53.9759 -87.9291 -37.7054 -88.1649 67.0268 -49.9447 -30.8038 -95.072 -28.6222 GPRESSAVG: 77040 -48.9887 -85.8373 -37.1821 -86.8721 63.5961 -42.3472 -32.7427 -95.4077 -31.3622 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 77040 CPU: 461.889, 0.00798847/step Wall: 461.889, 0.00798847/step, 0.000798847 hours remaining, 244.902344 MB of memory in use. ENERGY: 77040 2597.9933 14351.0134 14210.7623 178.8460 -232218.3357 8306.0231 89.1868 0.0000 31997.5457 -160486.9651 183.8903 -192484.5108 -160262.6576 183.3521 92.4317 128.6803 747523.2489 -5.1904 -5.5850 PRESSURE: 77080 108.411 -150.179 74.5607 -53.3164 227.094 -56.7467 15.3226 -97.2691 208.863 GPRESSURE: 77080 159.778 -147.239 113.629 -72.0611 242.3 -81.0935 86.8804 -87.3839 237.508 PRESSAVG: 77080 -10.0235 -124.51 89.9459 -56.2889 -9.97922 16.5025 51.7985 -19.2892 -10.0142 GPRESSAVG: 77080 -14.3694 -137.142 89.8911 -54.4238 -5.06663 17.2769 53.9824 -23.4221 -11.3961 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 77080 CPU: 462.116, 0.00567374/step Wall: 462.116, 0.00567374/step, 0.000504333 hours remaining, 244.902344 MB of memory in use. ENERGY: 77080 2604.8114 14390.1634 14212.8005 159.9602 -232122.9597 8319.1105 92.8487 0.0000 31918.3814 -160424.8838 183.4354 -192343.2652 -160208.4918 183.5665 181.4557 213.1955 747361.0177 -10.0056 -10.2774 PRESSURE: 77120 53.5029 -163.808 206.288 -46.8226 -14.9342 302.793 185.904 188.663 247.171 GPRESSURE: 77120 94.9116 -165.009 127.25 -110.558 51.1333 225.365 130.929 163.336 243.871 PRESSAVG: 77120 48.7665 -162.991 76.3802 -48.3491 -32.3673 98.9361 23.324 14.1229 -37.6413 GPRESSAVG: 77120 48.6029 -146.761 75.1319 -52.0314 -35.5185 95.3345 21.7508 26.3497 -35.6514 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 77120 CPU: 462.344, 0.00569656/step Wall: 462.344, 0.00569655/step, 0.000443065 hours remaining, 244.902344 MB of memory in use. ENERGY: 77120 2606.6588 14479.1974 14182.9163 159.6410 -232132.4946 8230.6734 95.9087 0.0000 32048.8139 -160328.6851 184.1850 -192377.4990 -160101.4846 184.0443 95.2467 129.9720 747735.9862 -7.0807 -7.5223 PRESSURE: 77160 235.429 -161.792 -232.742 -79.7913 179.727 -47.2234 -234.739 -154.733 -85.0891 GPRESSURE: 77160 257.871 -134.965 -173.524 -92.2505 211.134 -29.975 -159.09 -115.82 -50.2597 PRESSAVG: 77160 -28.3363 -150.34 17.5428 -48.2078 26.894 25.1374 18.0085 -84.858 75.9507 GPRESSAVG: 77160 -25.9638 -154.999 18.2878 -54.1261 28.7085 26.7252 14.0144 -93.4784 73.5445 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 77160 CPU: 462.572, 0.00570588/step Wall: 462.572, 0.00570587/step, 0.000380391 hours remaining, 244.902344 MB of memory in use. ENERGY: 77160 2648.2448 14539.5086 14185.6807 176.5505 -232544.6904 8429.5155 95.8249 0.0000 32152.3543 -160317.0111 184.7800 -192469.3654 -160090.7272 184.2867 110.0225 139.5814 747123.4998 24.8361 25.4297 PRESSURE: 77200 -16.1331 20.3049 123.806 22.7431 -121.694 117.434 157.572 24.1763 -51.6192 GPRESSURE: 77200 -57.8352 98.403 37.6669 31.797 -81.6423 99.6819 138.039 1.13802 48.2694 PRESSAVG: 77200 90.6518 -82.4932 20.8943 -41.0016 -18.0114 8.45047 28.8492 -103.483 -30.3314 GPRESSAVG: 77200 85.8205 -86.2338 11.4641 -28.3567 -15.2631 4.09375 39.5797 -94.143 -28.4245 TIMING: 77200 CPU: 462.8, 0.00569298/step Wall: 462.8, 0.00569299/step, 0.000316277 hours remaining, 244.902344 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: 77200 2636.5193 14354.5438 14259.2907 181.6403 -232279.8050 8368.6627 92.8228 0.0000 32122.0942 -160264.2313 184.6061 -192386.3254 -160034.8402 184.3944 -63.1486 -30.4027 747291.8449 14.1030 14.0443 PRESSURE: 77240 -13.2026 -78.2762 -208.656 -99.6197 117.865 35.7979 -156.679 -2.23076 -132.716 GPRESSURE: 77240 59.6664 -138.067 -196.151 -142.446 124.793 38.0818 5.76161 0.299384 -127.26 PRESSAVG: 77240 -2.85268 47.4879 -8.77554 28.3507 -76.4671 62.6287 39.9141 2.43373 -12.3826 GPRESSAVG: 77240 0.558064 45.6507 -0.290377 12.9512 -77.3787 69.2036 29.8369 -2.05768 -15.8457 TIMING: 77240 CPU: 463.027, 0.00567508/step Wall: 463.027, 0.00567508/step, 0.000252226 hours remaining, 244.902344 MB of memory in use. ENERGY: 77240 2576.1541 14386.8580 14199.0039 170.8425 -232046.0288 8299.4752 93.9198 0.0000 32036.8464 -160282.9289 184.1162 -192319.7753 -160059.1381 184.1694 -9.3510 19.0665 746974.2904 -30.5674 -30.8888 PRESSURE: 77280 150.001 112.917 37.1701 67.4695 -299.276 -100.497 80.2345 -72.9961 -37.1483 GPRESSURE: 77280 187.946 196.934 32.454 116.551 -282.622 -107.153 -19.1639 -97.5695 -11.569 PRESSAVG: 77280 41.7693 18.4357 -65.5658 -11.5987 -36.5784 -5.8869 -20.6663 -6.20169 25.2522 GPRESSAVG: 77280 43.6461 26.2904 -66.1919 0.99128 -38.0948 -16.496 -23.0046 -2.86571 23.9673 TIMING: 77280 CPU: 463.255, 0.00571042/step Wall: 463.255, 0.00571042/step, 0.000190347 hours remaining, 244.902344 MB of memory in use. ENERGY: 77280 2609.1679 14454.4867 14170.1122 171.5222 -232059.2431 8204.4475 92.1306 0.0000 32066.7511 -160290.6249 184.2881 -192357.3760 -160064.0869 184.1307 -62.1412 -35.4150 747026.9081 10.1477 9.8395 PRESSURE: 77320 186.654 182.816 -4.40581 155.292 2.59516 99.7751 -13.6848 120.967 -363.302 GPRESSURE: 77320 234.686 32.9221 78.0969 67.3933 -8.9595 95.2953 -9.04027 149.678 -308.353 PRESSAVG: 77320 9.29098 61.2307 -37.3943 20.6267 -39.5251 -19.7786 -14.4929 4.25232 -28.6577 GPRESSAVG: 77320 7.34118 49.599 -37.448 17.8821 -39.9284 -11.965 -12.7435 -2.13714 -26.0512 TIMING: 77320 CPU: 463.484, 0.00572501/step Wall: 463.484, 0.00572501/step, 0.000127222 hours remaining, 244.902344 MB of memory in use. ENERGY: 77320 2617.0347 14505.5113 14180.2313 166.8314 -232425.2363 8511.8886 95.4198 0.0000 32139.0943 -160209.2248 184.7038 -192348.3191 -159976.7320 184.4539 -58.0178 -27.5420 747360.6266 -19.6306 -19.5461 PRESSURE: 77360 -85.9352 -86.6541 -87.4615 -51.6557 198.415 45.4318 -157.568 41.8253 86.7842 GPRESSURE: 77360 -63.2587 -4.25468 -160.249 27.884 243.866 126.129 -169.601 16.6052 117.708 PRESSAVG: 77360 11.882 -15.2745 5.35867 -13.67 -43.6118 70.0044 -45.6479 74.5254 -31.8487 GPRESSAVG: 77360 9.81492 -5.87502 9.34961 -14.0472 -41.4618 61.118 -41.8833 79.8867 -31.8652 TIMING: 77360 CPU: 463.713, 0.00573196/step Wall: 463.713, 0.00573196/step, 6.36885e-05 hours remaining, 244.902344 MB of memory in use. ENERGY: 77360 2611.0640 14350.6351 14249.8918 175.9661 -232205.5321 8442.7544 89.7897 0.0000 32130.8809 -160154.5501 184.6566 -192285.4310 -159926.0857 184.7840 66.4213 99.4383 747467.2294 -21.1928 -21.1707 PRESSURE: 77400 -146.69 66.6411 90.349 135.16 -69.6183 128.029 0.86167 118.898 189.766 GPRESSURE: 77400 -79.3412 -75.9276 109.09 131.475 -50.7026 140.563 -62.3608 63.7085 206.435 PRESSAVG: 77400 69.5588 -85.0217 7.02088 -30.949 76.3607 -9.01873 -69.864 -2.29392 43.7047 GPRESSAVG: 77400 74.0738 -89.5055 -2.27585 -32.2717 71.9782 1.73834 -70.9087 -5.24716 42.1571 TIMING: 77400 CPU: 463.941, 0.00568379/step Wall: 463.941, 0.0056838/step, 0 hours remaining, 244.902344 MB of memory in use. ENERGY: 77400 2651.0602 14503.7579 14159.2419 155.0002 -232078.0652 8235.1029 87.8953 0.0000 32168.2267 -160117.7800 184.8712 -192286.0066 -159892.6684 184.8974 -8.8474 25.4637 747744.4196 63.2081 62.7364 TCL: Setting parameter langevintemp to 188 TCL: Setting parameter langevinpistontemp to 188 TCL: Running for 600 steps PRESSURE: 77400 -150.626 68.7891 88.3761 137.308 -65.5021 130.893 -1.11135 121.763 191.025 GPRESSURE: 77400 -79.6123 -76.0635 109.435 131.339 -50.6249 140.661 -62.0155 63.8062 206.641 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 77400 2651.0602 14503.7579 14159.2419 155.0002 -232078.0649 8235.1029 87.8953 0.0000 32167.3983 -160118.6080 184.8665 -192286.0063 -159894.8946 184.8665 -8.3676 25.4680 747744.4196 -8.3676 25.4680 PRESSURE: 77440 -169.055 -224.369 -92.3775 -164.113 -231.44 -181.757 -175.764 -205.076 -15.6563 GPRESSURE: 77440 -186.294 -62.0967 -146.461 -74.5916 -117.109 -127.94 -140.173 -111.862 -36.7024 PRESSAVG: 77440 -58.8923 -96.8513 11.201 -32.9724 -25.968 43.5489 -85.1192 31.2284 -24.2563 GPRESSAVG: 77440 -60.4409 -94.1775 19.1126 -22.8059 -23.7118 34.6662 -74.3871 36.9465 -23.1387 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 77440 CPU: 464.179, 0.00565174/step Wall: 464.179, 0.00565174/step, 0.000879159 hours remaining, 244.902344 MB of memory in use. ENERGY: 77440 2672.8627 14612.4589 14202.0500 180.3458 -232017.6233 8081.7012 96.8385 0.0000 32084.8627 -160086.5036 184.3921 -192171.3663 -159861.1099 184.7662 -138.7172 -113.3687 748248.4212 -36.3722 -35.7638 PRESSURE: 77480 -21.6929 -12.7645 303.765 54.2225 15.4714 -20.1131 284.823 -80.6547 55.7236 GPRESSURE: 77480 -12.7644 -179.528 271.321 121.77 34.1822 -54.8927 208.197 -138.097 119.531 PRESSAVG: 77480 53.1351 -126.854 105.633 -58.0904 -82.2948 38.1404 49.4543 -10.5181 -12.4983 GPRESSAVG: 77480 54.5524 -122.687 98.3978 -65.0368 -82.5958 42.5022 40.9227 -19.7416 -14.4346 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 77480 CPU: 464.406, 0.0056585/step Wall: 464.406, 0.0056585/step, 0.000817339 hours remaining, 244.902344 MB of memory in use. ENERGY: 77480 2643.6851 14519.0297 14184.7502 155.9438 -232289.3876 8426.9859 98.3482 0.0000 32164.0533 -160096.5914 184.8473 -192260.6446 -159864.3439 184.8730 16.5007 46.9828 746945.7392 -13.8860 -14.1593 PRESSURE: 77520 84.0977 -223.818 -173.233 -203.004 -46.2516 48.6833 -145.529 39.0581 79.1467 GPRESSURE: 77520 101.94 -188.185 -147.54 -158.204 29.7207 66.6517 -136.244 45.6362 96.8636 PRESSAVG: 77520 31.7942 -130.483 -45.6673 -82.4393 -8.51982 38.9911 -42.0882 -4.2939 -38.8069 GPRESSAVG: 77520 26.8719 -141.306 -39.1319 -84.3676 -8.26092 40.4754 -42.3504 -14.3148 -33.2982 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 77520 CPU: 464.633, 0.00568373/step Wall: 464.633, 0.00568373/step, 0.000757831 hours remaining, 244.902344 MB of memory in use. ENERGY: 77520 2634.8297 14332.1847 14181.1311 169.1586 -232064.7652 8431.4453 94.8998 0.0000 32115.8957 -160105.2203 184.5705 -192221.1160 -159877.7165 184.7787 38.9976 76.1746 746433.9105 -5.1775 -4.8957 PRESSURE: 77560 -186.854 82.0976 10.1484 99.2209 -9.91919 176.031 100.047 153.409 -86.4567 GPRESSURE: 77560 -94.1141 57.0333 -83.0272 72.5502 -39.8105 147.828 95.529 121.623 -51.0969 PRESSAVG: 77560 64.5509 -41.2977 -61.8226 -24.1484 -11.1161 -30.4974 -0.926768 -48.4199 85.2383 GPRESSAVG: 77560 67.3671 -34.3861 -60.3201 -30.9588 -8.74995 -30.7617 -1.5097 -32.7692 79.0522 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 77560 CPU: 464.859, 0.00565823/step Wall: 464.859, 0.00565823/step, 0.000691561 hours remaining, 244.902344 MB of memory in use. ENERGY: 77560 2572.4120 14447.1967 14180.9720 177.5704 -232141.0082 8345.2541 93.1757 0.0000 32207.7638 -160116.6635 185.0985 -192324.4273 -159889.2920 184.7696 -94.4098 -61.6739 747288.1481 46.2244 45.8898 PRESSURE: 77600 -82.7584 -115.869 -386.608 -96.1567 -56.3102 83.8018 -292.202 37.7405 -68.5702 GPRESSURE: 77600 -50.596 -88.386 -364.233 -45.2224 -13.3532 168.551 -200.227 37.9376 -65.1189 PRESSAVG: 77600 -109.594 -45.8044 -83.9417 -29.9769 23.5613 122.568 22.1147 85.4968 -0.320947 GPRESSAVG: 77600 -109.544 -39.5962 -81.7969 -28.8988 22.7745 123.552 14.1051 87.631 0.134202 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 77600 CPU: 465.086, 0.0056682/step Wall: 465.086, 0.0056682/step, 0.0006298 hours remaining, 244.902344 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: 77600 2638.8436 14546.2998 14172.1098 163.3493 -232481.0012 8687.8259 97.1974 0.0000 32118.6592 -160056.7163 184.5864 -192175.3755 -159831.4331 184.6264 -69.2129 -43.0227 747531.3310 -28.7846 -28.8786 PRESSURE: 77640 -88.0296 12.9291 171.302 -5.18553 -279.796 -63.3028 249.193 -38.4829 14.7832 GPRESSURE: 77640 -101.504 -76.7704 116.588 66.5602 -225.347 -76.3833 185.431 -46.1139 67.0019 PRESSAVG: 77640 72.635 -44.3343 -20.7613 -39.8981 -94.7895 98.7923 58.6317 86.1827 -53.156 GPRESSAVG: 77640 71.2277 -47.9051 -25.1117 -27.0205 -91.0945 94.8324 69.2434 80.7248 -56.7986 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 77640 CPU: 465.315, 0.00571691/step Wall: 465.315, 0.0057169/step, 0.00057169 hours remaining, 244.902344 MB of memory in use. ENERGY: 77640 2670.4655 14527.9980 14194.0452 173.5194 -231988.9096 8221.8842 91.9750 0.0000 32129.0885 -159979.9338 184.6463 -192109.0223 -159751.5559 184.9664 -117.6809 -86.6165 748057.1364 -25.1035 -25.5551 PRESSURE: 77680 -100.861 -87.1214 -215.843 -160.414 49.3219 37.1746 -171.461 113.595 281.536 GPRESSURE: 77680 -132.869 -25.8448 -160.688 -208.341 64.4129 67.6809 -94.1064 77.8105 390.179 PRESSAVG: 77680 -1.82603 -79.7676 -104.23 -124.723 -15.756 -21.4304 -39.5858 34.1475 38.4447 GPRESSAVG: 77680 -1.75108 -85.5273 -106.61 -129.939 -22.305 -24.2145 -42.4748 35.8886 45.3116 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 77680 CPU: 465.541, 0.00565145/step Wall: 465.541, 0.00565145/step, 0.000502351 hours remaining, 244.902344 MB of memory in use. ENERGY: 77680 2658.8550 14382.7161 14142.7757 162.3173 -232025.6527 8395.4757 98.1906 0.0000 32223.7779 -159961.5444 185.1905 -192185.3223 -159724.0490 184.9929 76.6658 107.2407 747801.5795 6.9542 7.0852 PRESSURE: 77720 -61.4877 197.134 38.2192 113.446 -192.605 -219.714 24.3516 -155.278 -8.02692 GPRESSURE: 77720 -78.4935 230.002 98.8581 102.187 -125.254 -200.34 -131.648 -28.815 40.5362 PRESSAVG: 77720 -65.849 43.9108 -20.3006 -41.9554 38.183 8.31134 -0.498862 89.3026 -1.56765 GPRESSAVG: 77720 -67.2217 44.8924 -12.262 -37.1688 44.5095 11.776 -8.29781 92.5865 -7.19063 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 77720 CPU: 465.769, 0.00569909/step Wall: 465.769, 0.00569909/step, 0.000443263 hours remaining, 244.902344 MB of memory in use. ENERGY: 77720 2632.5496 14493.8048 14217.2756 170.8892 -232003.4685 8170.6300 98.1803 0.0000 32259.8438 -159960.2951 185.3978 -192220.1389 -159732.2505 184.8976 -87.3731 -54.4037 748044.7745 -9.7446 -9.9676 PRESSURE: 77760 -103.842 -132.87 -110.533 -194.412 33.5696 194.216 -217.866 226.238 289.782 GPRESSURE: 77760 -58.4388 -104.907 -128.589 -284.245 91.9876 182.918 -177.997 207.196 276.87 PRESSAVG: 77760 -31.6392 -7.37365 39.1421 -76.4565 89.6185 96.8947 -36.0466 145.249 -32.656 GPRESSAVG: 77760 -25.8724 -2.23691 31.2705 -79.6148 83.8414 94.5277 -38.4946 136.622 -31.4871 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 77760 CPU: 465.996, 0.00567874/step Wall: 465.996, 0.00567874/step, 0.000378583 hours remaining, 244.902344 MB of memory in use. ENERGY: 77760 2631.6855 14370.3922 14180.2827 167.1785 -232325.4647 8498.1591 88.3461 0.0000 32465.8056 -159923.6150 186.5814 -192389.4206 -159683.9682 185.2961 73.1696 103.4730 746978.1892 8.4411 8.8273 PRESSURE: 77800 69.9701 -212.579 69.4623 -241.625 10.8214 3.64373 5.21191 -20.4491 237.488 GPRESSURE: 77800 55.5678 -149.645 115.607 -215.889 103.221 -18.8152 -20.9415 -11.4046 238.203 PRESSAVG: 77800 74.2555 43.2254 53.8104 -1.18827 -107.204 31.7356 -32.3854 34.4631 22.7163 GPRESSAVG: 77800 72.1074 49.5639 59.2902 -13.1928 -103.541 40.8639 -21.9833 38.5896 20.959 TIMING: 77800 CPU: 466.222, 0.00565928/step Wall: 466.222, 0.00565928/step, 0.000314404 hours remaining, 244.902344 MB of memory in use. ENERGY: 77800 2677.4261 14513.3269 14175.3735 175.1281 -232084.2902 8281.5481 88.2922 0.0000 32224.6413 -159948.5540 185.1955 -192173.1953 -159721.0357 185.5470 106.0931 132.3306 747978.8308 -3.4107 -3.4917 PRESSURE: 77840 -66.1368 -15.0259 104.662 2.97277 -46.0197 166.76 94.9256 117.991 10.2762 GPRESSURE: 77840 -11.4166 -16.3332 148.966 -39.0212 13.2568 211.072 50.6067 184.639 6.647 PRESSAVG: 77840 -73.843 -115.744 42.838 -120.714 29.0245 132.094 10.1362 89.762 -22.5129 GPRESSAVG: 77840 -73.7022 -127.493 39.9702 -110.021 24.858 119.333 15.5001 92.9868 -16.2493 TIMING: 77840 CPU: 466.451, 0.00570878/step Wall: 466.451, 0.00570878/step, 0.000253723 hours remaining, 244.902344 MB of memory in use. ENERGY: 77840 2611.1764 14476.2344 14203.2078 173.5354 -232085.7247 8353.4016 94.0357 0.0000 32245.5043 -159928.6290 185.3154 -192174.1334 -159698.8628 185.5252 -33.9601 2.8291 747792.2085 -22.4438 -21.6978 PRESSURE: 77880 -212.289 -0.0239895 -101.452 33.4727 -105.158 72.8966 -71.0577 51.6499 71.0732 GPRESSURE: 77880 -164.021 -23.9227 -119.013 -41.728 -63.5614 39.8658 -16.3905 -35.3909 81.3932 PRESSAVG: 77880 43.8971 -72.2792 -2.05782 -42.4678 -3.21226 129.451 3.0597 100.896 13.6102 GPRESSAVG: 77880 38.3045 -66.8402 1.84069 -47.8973 -0.197747 136.121 -7.26068 91.9236 15.6767 TIMING: 77880 CPU: 466.677, 0.00565944/step Wall: 466.677, 0.00565943/step, 0.000188648 hours remaining, 244.902344 MB of memory in use. ENERGY: 77880 2635.3861 14400.3503 14242.2396 189.7963 -231836.3683 8117.2388 91.7871 0.0000 32172.1505 -159987.4196 184.8938 -192159.5701 -159753.7866 185.0743 -82.1247 -48.7299 746983.7122 18.0983 17.9278 PRESSURE: 77920 -132.862 -180.057 -78.8742 -163.533 -17.1466 75.1246 -0.378254 22.8761 78.3382 GPRESSURE: 77920 -109.475 -150.668 -68.5776 -131.445 23.4247 162.6 -74.5813 -94.1033 99.92 PRESSAVG: 77920 -35.9763 -6.11448 -4.98488 14.032 64.6517 57.1856 60.4092 16.6419 -19.495 GPRESSAVG: 77920 -30.7677 -7.47243 -13.2489 20.0211 60.6201 56.8957 66.7435 18.4732 -21.4584 TIMING: 77920 CPU: 466.902, 0.00562677/step Wall: 466.902, 0.00562678/step, 0.000125039 hours remaining, 244.902344 MB of memory in use. ENERGY: 77920 2739.6428 14506.2805 14197.9308 162.3354 -232500.1735 8554.7559 96.9654 0.0000 32270.0482 -159972.2146 185.4564 -192242.2628 -159747.5858 184.9181 -23.8901 4.6233 746873.1391 3.0601 2.7980 PRESSURE: 77960 -239.621 76.7839 -209.72 77.579 -175.193 20.9186 -130.906 -16.5577 -328.488 GPRESSURE: 77960 -214.389 52.2859 -206.19 14.7882 -140.379 -30.9531 -39.994 14.276 -318.155 PRESSAVG: 77960 -69.2529 -85.5747 -83.9674 -76.6947 5.09449 50.7873 -9.20433 11.3002 0.235485 GPRESSAVG: 77960 -69.0175 -89.6153 -75.4231 -87.9714 6.86823 50.7953 -2.5854 19.8072 -1.09085 TIMING: 77960 CPU: 467.128, 0.00565785/step Wall: 467.128, 0.00565785/step, 6.2865e-05 hours remaining, 244.902344 MB of memory in use. ENERGY: 77960 2639.0889 14577.4096 14211.8314 172.0653 -231968.2237 8095.7367 93.8235 0.0000 32213.7358 -159964.5326 185.1328 -192178.2683 -159733.0999 185.4523 -247.7673 -224.3075 747346.1456 -21.3076 -21.0800 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 78000 WRITING COORDINATES TO RESTART FILE AT STEP 78000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 78000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 78000 -141.245 176.872 -62.7774 121.192 -192.348 22.8074 26.9756 13.781 -173.258 GPRESSURE: 78000 -57.4717 196.166 -56.7245 109.506 -196.332 -4.21151 -95.3476 79.7809 -147.734 PRESSAVG: 78000 -6.97909 -21.9493 -128.197 -41.955 -18.2222 60.3172 -40.9384 39.321 18.7427 GPRESSAVG: 78000 -7.96146 -19.5133 -126.371 -31.4943 -17.3503 57.0785 -60.9792 33.9444 20.3619 TIMING: 78000 CPU: 467.377, 0.00620387/step Wall: 467.377, 0.00620386/step, 0 hours remaining, 244.902344 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: 78000 2625.2208 14497.2132 14183.0937 163.3574 -232237.2125 8418.5949 95.3637 0.0000 32314.3722 -159939.9966 185.7111 -192254.3688 -159709.5442 185.4951 -168.9503 -133.8460 747444.7503 -2.1529 -1.6499 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78000 TCL: Setting parameter langevintemp to 189 TCL: Setting parameter langevinpistontemp to 189 TCL: Running for 600 steps PRESSURE: 78000 -141.807 173.463 -61.729 117.783 -186.621 21.1508 28.0241 12.1244 -172.987 GPRESSURE: 78000 -57.1599 196.166 -57.039 109.506 -196.38 -3.97293 -95.6621 80.0194 -147.81 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 78000 2625.2208 14497.2132 14183.0937 163.3574 -232237.2117 8418.5949 95.3637 0.0000 32313.5512 -159940.8168 185.7064 -192254.3680 -159713.1669 185.7064 -167.1387 -133.7832 747444.7503 -167.1387 -133.7832 PRESSURE: 78040 -158.797 -31.4156 -164.739 -93.4169 -133.735 263.717 -92.026 250.052 11.1011 GPRESSURE: 78040 -137.376 -28.3119 -176.683 -185.133 -106.685 298.091 -8.41445 75.462 44.4721 PRESSAVG: 78040 -17.826 78.1019 -113.246 16.5786 2.13039 77.8888 -26.8447 66.854 -21.4776 GPRESSAVG: 78040 -13.4668 80.8858 -119.382 10.2244 -3.88578 84.4031 -8.48659 65.6932 -19.8093 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78040 CPU: 467.619, 0.00569328/step Wall: 467.619, 0.00569328/step, 0.000885621 hours remaining, 244.902344 MB of memory in use. ENERGY: 78040 2671.3091 14497.8217 14220.8231 184.5298 -232041.9573 8236.6550 95.0509 0.0000 32230.8207 -159904.9471 185.2310 -192135.7677 -159673.7254 185.5617 -93.8105 -66.5295 747153.6498 -12.3911 -12.3873 PRESSURE: 78080 -253.577 80.3248 -11.1031 57.2256 -26.1171 -65.3389 20.8002 -105.706 -7.84684 GPRESSURE: 78080 -200.752 136.579 -105.731 30.224 -43.7974 45.6485 152.789 -62.2429 60.3357 PRESSAVG: 78080 14.2502 26.4226 -23.4663 -25.5211 -36.3936 101.306 32.5648 79.9685 -15.1414 GPRESSAVG: 78080 8.70307 26.6155 -27.5319 -17.6762 -30.1912 97.2299 24.8793 77.53 -15.5763 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78080 CPU: 467.845, 0.00564648/step Wall: 467.845, 0.00564649/step, 0.000815604 hours remaining, 244.902344 MB of memory in use. ENERGY: 78080 2657.3662 14476.6337 14205.5659 171.1263 -232047.4630 8269.2531 90.1220 0.0000 32295.9870 -159881.4087 185.6055 -192177.3957 -159654.8218 185.8082 -95.8471 -61.4047 747231.0277 -12.4283 -12.3548 PRESSURE: 78120 277.031 -24.9484 -66.1219 -8.90302 -154.74 183.277 -81.9979 179.702 213.845 GPRESSURE: 78120 322.952 -84.5629 43.912 -4.25686 -101.157 166.202 -205.133 83.5616 203.717 PRESSAVG: 78120 100.936 -64.0559 -24.4642 -62.2268 -27.9011 61.349 -22.2471 42.6418 -29.4067 GPRESSAVG: 78120 103.844 -72.0299 -27.4419 -65.357 -31.5443 64.2984 -15.186 48.5072 -28.2076 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78120 CPU: 468.072, 0.00567991/step Wall: 468.072, 0.0056799/step, 0.00075732 hours remaining, 244.902344 MB of memory in use. ENERGY: 78120 2638.3098 14584.7242 14244.0213 172.1834 -232149.2337 8269.7089 91.8526 0.0000 32315.6380 -159832.7955 185.7184 -192148.4335 -159605.0230 185.4304 112.0454 141.8373 746625.5110 14.5429 14.6974 PRESSURE: 78160 145.495 47.8104 -144.72 45.2341 -22.9215 61.3209 -125.513 75.3391 -120.674 GPRESSURE: 78160 168.731 102.549 -135.465 -25.156 5.53242 70.6159 -208.224 1.57578 -76.681 PRESSAVG: 78160 41.6358 17.4989 -18.554 26.9598 -71.0235 39.2343 -14.776 36.1253 20.5532 GPRESSAVG: 78160 38.1769 22.5655 -12.3865 29.4974 -63.6131 38.1498 -16.7987 28.2258 16.7884 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78160 CPU: 468.298, 0.00565536/step Wall: 468.298, 0.00565536/step, 0.00069121 hours remaining, 244.902344 MB of memory in use. ENERGY: 78160 2648.4973 14459.3785 14216.6682 154.4073 -231838.6607 8260.8374 85.5991 0.0000 32244.7473 -159768.5256 185.3110 -192013.2729 -159534.3671 185.5403 0.6334 32.5276 747083.0115 -2.9448 -2.8826 PRESSURE: 78200 -108.955 -198.577 -19.759 -207.896 126.537 -10.4042 18.4596 65.7574 143.764 GPRESSURE: 78200 -56.7004 -216.051 -4.37557 -177.068 203.142 -35.4801 116.274 -20.7728 116.9 PRESSAVG: 78200 -39.5944 1.72709 -126.403 -6.72217 -33.4726 -72.6544 -97.1722 -13.5734 16.7038 GPRESSAVG: 78200 -35.1234 5.02963 -130.642 -17.7062 -39.2259 -68.4603 -101.907 -11.3971 18.0471 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78200 CPU: 468.524, 0.00564416/step Wall: 468.524, 0.00564416/step, 0.000627129 hours remaining, 244.902344 MB of memory in use. ENERGY: 78200 2623.5448 14562.7634 14147.5733 175.0050 -232065.5741 8371.8512 89.5111 0.0000 32347.3402 -159747.9850 185.9006 -192095.3252 -159520.0661 185.5054 53.7822 87.7806 747045.3786 -18.7878 -18.7674 PRESSURE: 78240 111.735 -38.9531 68.495 -52.368 -105.734 37.7132 95.2159 108.667 -157.954 GPRESSURE: 78240 168.707 10.0895 8.63376 -112.664 -126.401 -21.4297 123.18 203.661 -91.6013 PRESSAVG: 78240 36.8975 -139.356 -48.4607 -154.114 19.9277 -68.399 -12.6639 -1.38797 -28.3874 GPRESSAVG: 78240 31.7799 -143.039 -43.2624 -146.626 21.0632 -75.9868 -7.50852 -1.17098 -23.7022 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78240 CPU: 468.749, 0.00562797/step Wall: 468.749, 0.00562797/step, 0.000562797 hours remaining, 244.902344 MB of memory in use. ENERGY: 78240 2696.5509 14463.8435 14222.8831 168.5198 -232004.9080 8280.3726 93.0278 0.0000 32390.1546 -159689.5557 186.1467 -192079.7103 -159464.3419 185.9581 -50.6509 -16.4317 747130.7994 9.4793 9.7136 PRESSURE: 78280 47.8667 41.9056 -5.93325 51.84 37.7102 -81.1288 -6.26162 -14.4253 -36.4702 GPRESSURE: 78280 121.423 16.5759 82.4157 49.8067 40.5813 -128.659 -23.4132 -60.1686 -17.4687 PRESSAVG: 78280 -57.2061 -27.9005 32.24 -30.4349 -27.284 -29.3724 37.6316 44.8134 -9.49757 GPRESSAVG: 78280 -51.9317 -32.5161 28.9423 -26.4734 -29.3818 -24.8942 36.0036 51.1649 -13.3251 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78280 CPU: 468.98, 0.00575954/step Wall: 468.98, 0.00575954/step, 0.00051196 hours remaining, 244.902344 MB of memory in use. ENERGY: 78280 2719.2369 14486.8669 14220.4671 174.0565 -231833.5309 8242.8106 98.4377 0.0000 32254.2181 -159637.4370 185.3654 -191891.6551 -159408.4236 185.5583 16.3689 48.1786 747935.6164 -31.3292 -31.5462 PRESSURE: 78320 19.7261 -73.5244 -96.6338 -62.3885 124.937 17.3321 -102.328 28.2891 -292.248 GPRESSURE: 78320 1.5882 -77.0118 -24.5573 -95.8396 207.64 26.3122 -151.886 -48.8716 -250.3 PRESSAVG: 78320 -96.5757 -38.1392 -16.9737 -21.4318 57.4253 -17.556 -16.8021 22.7784 -36.0608 GPRESSAVG: 78320 -100.733 -36.0656 -11.5357 -22.1131 61.4512 -15.5237 -19.3886 15.8244 -34.7989 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78320 CPU: 469.21, 0.00577326/step Wall: 469.21, 0.00577326/step, 0.000449031 hours remaining, 244.902344 MB of memory in use. ENERGY: 78320 2676.0909 14562.8204 14184.4550 175.9347 -232275.0106 8567.0518 98.7881 0.0000 32405.2057 -159604.6640 186.2332 -192009.8697 -159380.3505 185.9414 -49.1949 -13.6907 747817.7024 -25.0704 -24.6934 PRESSURE: 78360 -77.7011 107.451 37.5817 109.592 -110.391 -83.6947 29.6523 -165.542 -106.828 GPRESSURE: 78360 -41.6006 54.0211 67.8476 175.916 -67.7385 -116.507 -118.079 -172.334 -106.899 PRESSAVG: 78360 -52.9777 -0.469594 105.108 3.23037 59.4068 6.01835 100.586 -35.6114 -24.0395 GPRESSAVG: 78360 -49.212 -3.09533 101.733 2.28478 57.5553 2.95652 99.2442 -35.7919 -27.2781 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78360 CPU: 469.441, 0.00575142/step Wall: 469.441, 0.00575142/step, 0.000383428 hours remaining, 244.902344 MB of memory in use. ENERGY: 78360 2659.9372 14520.1022 14211.8620 165.1706 -231678.2809 8213.3161 96.3144 0.0000 32217.3677 -159594.2108 185.1537 -191811.5785 -159364.7438 185.8475 -98.3069 -72.0795 749285.0279 -5.8701 -6.3116 PRESSURE: 78400 -193.921 36.5644 -131.932 34.1705 -57.8493 -38.1453 -115.941 -150.262 51.2194 GPRESSURE: 78400 -110.839 144.573 -131.601 -37.0028 -51.8269 -19.1764 -73.0334 -125.798 76.4279 PRESSAVG: 78400 38.1345 23.2433 -30.325 16.5138 20.9851 65.4485 -36.6372 -38.833 9.0722 GPRESSAVG: 78400 35.9244 25.6098 -29.397 13.9288 21.5136 65.0156 -33.1754 -37.3006 11.839 TIMING: 78400 CPU: 469.671, 0.00575958/step Wall: 469.671, 0.00575959/step, 0.000319977 hours remaining, 244.902344 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: 78400 2636.4464 14527.8893 14224.3149 155.2957 -232016.4669 8358.3212 85.4563 0.0000 32392.3986 -159636.3445 186.1596 -192028.7431 -159407.9187 186.0515 -66.8505 -28.7460 748402.0530 22.7306 23.0923 PRESSURE: 78440 172.8 95.8429 118.318 98.9549 169.359 -74.8954 134.983 -101.124 -152.24 GPRESSURE: 78440 185.439 62.2975 79.5081 103.963 256.343 -180.377 75.5967 8.64884 -176.561 PRESSAVG: 78440 14.5447 8.45157 -22.8298 14.7784 26.3089 148.239 -1.09447 74.7793 2.98923 GPRESSAVG: 78440 18.1017 11.9603 -22.9776 22.4755 26.7008 145.879 -2.18394 80.6177 -1.67649 TIMING: 78440 CPU: 469.899, 0.00570905/step Wall: 469.899, 0.00570905/step, 0.000253735 hours remaining, 244.902344 MB of memory in use. ENERGY: 78440 2648.1391 14528.4804 14226.4019 171.4598 -232022.2878 8338.5360 88.5666 0.0000 32369.6654 -159651.0384 186.0289 -192020.7038 -159422.8722 186.3326 63.3061 88.4072 748205.5231 14.6143 14.3753 PRESSURE: 78480 -57.1657 -30.5715 50.5246 -24.4791 -2.44636 16.2576 53.2168 78.8961 40.4508 GPRESSURE: 78480 -2.37864 -22.317 65.1245 -36.3296 48.4013 34.8467 70.3329 71.9976 30.3423 PRESSAVG: 78480 -3.56405 -16.9286 79.063 -15.2996 -13.2419 5.66249 93.5459 22.4015 -9.62432 GPRESSAVG: 78480 -5.10758 -15.7576 80.4499 -21.1042 -8.58196 4.69747 95.8171 13.2728 -10.4292 TIMING: 78480 CPU: 470.128, 0.0057183/step Wall: 470.128, 0.0057183/step, 0.00019061 hours remaining, 244.902344 MB of memory in use. ENERGY: 78480 2639.1555 14569.3061 14160.6398 161.8388 -231684.9521 8129.1042 91.2218 0.0000 32329.0121 -159604.6739 185.7953 -191933.6859 -159381.3321 185.9167 -6.3871 25.4550 748474.1728 -8.8101 -8.0396 PRESSURE: 78520 145.769 -0.687175 80.6115 18.483 208.621 -28.3756 48.8322 94.5343 237.678 GPRESSURE: 78520 183.884 30.0775 16.127 41.9434 239.601 -35.0833 42.3528 -54.1088 267.05 PRESSAVG: 78520 -67.6368 -8.16396 2.93063 3.99313 12.6105 -159.473 -9.8465 -56.4257 -6.31135 GPRESSAVG: 78520 -65.6036 0.584405 -0.931278 -4.21583 4.73621 -154.973 -10.7984 -47.4202 -0.970213 TIMING: 78520 CPU: 470.357, 0.00573684/step Wall: 470.357, 0.00573684/step, 0.000127485 hours remaining, 244.902344 MB of memory in use. ENERGY: 78520 2657.1264 14610.7505 14176.9264 171.5648 -231950.6308 8285.9514 91.7949 0.0000 32397.4175 -159559.0988 186.1884 -191956.5163 -159335.1875 186.2610 197.3560 230.1785 747750.9022 -20.4459 -20.6125 PRESSURE: 78560 125.61 -99.9285 -92.2811 -45.3424 61.723 -149.265 -178.197 -76.2987 16.4769 GPRESSURE: 78560 146.45 -167.171 -27.48 -46.3608 121.36 -189.758 -150.885 -55.6641 42.8574 PRESSAVG: 78560 -2.8325 28.3721 41.4269 64.7531 31.5449 -10.7536 -20.0542 88.7692 -13.1135 GPRESSAVG: 78560 -8.95032 17.2369 41.0098 68.8165 34.2042 -18.5251 -20.895 86.0673 -9.47807 TIMING: 78560 CPU: 470.588, 0.00575836/step Wall: 470.588, 0.00575836/step, 6.39818e-05 hours remaining, 244.902344 MB of memory in use. ENERGY: 78560 2597.1975 14490.4410 14251.3320 151.7385 -231675.4665 8222.3286 89.2408 0.0000 32294.3211 -159578.8671 185.5959 -191873.1881 -159347.8074 185.9332 67.9368 103.5555 747916.5120 5.1996 5.2586 PRESSURE: 78600 -78.3202 -65.9871 228.949 -27.1172 212.529 370.06 167.595 344.262 98.6593 GPRESSURE: 78600 -32.3265 -14.1032 275.411 -35.0757 272.067 343.556 55.1124 286.638 74.2862 PRESSAVG: 78600 -88.45 -34.3865 61.0204 17.5425 92.774 37.3 -11.4103 62.348 35.9024 GPRESSAVG: 78600 -80.4145 -37.6554 62.2208 28.4063 91.2132 49.9784 -15.6198 52.6121 30.2112 TIMING: 78600 CPU: 470.817, 0.00572434/step Wall: 470.817, 0.00572434/step, 0 hours remaining, 244.902344 MB of memory in use. ENERGY: 78600 2646.4242 14491.5373 14214.6470 171.2103 -232190.6217 8641.0246 91.4246 0.0000 32388.5388 -159545.8149 186.1374 -191934.3537 -159317.0283 186.1133 77.6226 104.6756 747291.7833 13.4088 13.6700 TCL: Setting parameter langevintemp to 190 TCL: Setting parameter langevinpistontemp to 190 TCL: Running for 600 steps PRESSURE: 78600 -78.9232 -64.1093 230.876 -25.2397 208.412 367.929 169.522 342.131 97.3606 GPRESSURE: 78600 -32.6179 -14.1291 275.59 -35.102 272.516 343.633 55.2911 286.715 74.1555 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 78600 2646.4242 14491.5373 14214.6470 171.2103 -232190.6208 8641.0247 91.4246 0.0000 32387.7075 -159546.6453 186.1326 -191934.3527 -159318.8757 186.1326 75.6165 104.6845 747291.7833 75.6165 104.6845 PRESSURE: 78640 -21.3349 -78.0579 -35.0148 -50.2907 173.378 -194.68 -76.4196 -243.12 -108.264 GPRESSURE: 78640 68.3254 -3.56847 -80.7919 -86.3318 182.883 -232.125 -114.837 -214.66 -121.98 PRESSAVG: 78640 -6.46857 -101.612 49.6351 -66.9224 5.33448 98.4428 1.17838 45.8339 12.13 GPRESSAVG: 78640 -14.3323 -98.7284 58.1372 -71.8258 13.6328 85.4978 3.28189 64.383 11.4785 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78640 CPU: 471.058, 0.00571066/step Wall: 471.058, 0.00571066/step, 0.000888325 hours remaining, 244.902344 MB of memory in use. ENERGY: 78640 2684.4978 14606.7409 14223.5339 173.9662 -232519.8583 8754.3875 105.1416 0.0000 32428.9752 -159542.6152 186.3698 -191971.5904 -159312.1455 186.5895 14.5930 43.0761 747372.7996 3.6653 3.5930 PRESSURE: 78680 -74.8018 12.4963 -5.02848 20.5625 -192.134 172.091 -30.312 156.65 5.79339 GPRESSURE: 78680 -31.2393 68.572 -93.0207 -14.541 -127.256 245.636 34.3134 196.71 -5.42627 PRESSAVG: 78680 -36.9949 51.148 1.19646 66.6269 56.9079 24.1949 -35.5669 -11.9149 -25.5618 GPRESSAVG: 78680 -32.3278 57.1601 -6.92266 67.0133 49.9204 34.7582 -35.6037 -24.0243 -23.5223 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78680 CPU: 471.285, 0.00566681/step Wall: 471.285, 0.00566681/step, 0.000818539 hours remaining, 244.902344 MB of memory in use. ENERGY: 78680 2634.9018 14521.4978 14199.2930 162.3205 -231821.2977 8324.5724 99.5908 0.0000 32376.6085 -159502.5130 186.0688 -191879.1215 -159275.3011 186.2422 -87.0476 -54.6406 748440.0313 -1.8830 -1.9766 PRESSURE: 78720 -33.7718 -109.714 10.0498 -113.835 -478.543 62.5897 9.14312 81.7174 -207.799 GPRESSURE: 78720 -24.749 -120.792 42.0548 -111.996 -436.948 78.6633 33.8531 55.2386 -152.797 PRESSAVG: 78720 5.90674 -54.0877 -42.8526 -52.1709 -108.693 116.995 -42.9594 129.526 27.928 GPRESSAVG: 78720 3.1007 -60.5852 -43.1796 -58.8426 -107.709 114.628 -43.479 125.931 28.2949 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78720 CPU: 471.51, 0.00562574/step Wall: 471.51, 0.00562574/step, 0.000750099 hours remaining, 244.902344 MB of memory in use. ENERGY: 78720 2670.0116 14498.4086 14214.1985 158.8359 -231702.7476 8119.1481 96.9851 0.0000 32511.7928 -159433.3671 186.8457 -191945.1599 -159199.0216 186.0847 -240.0377 -204.8315 748571.3956 -24.9527 -25.4377 PRESSURE: 78760 -290.267 156.562 -260.27 136.213 -135.158 169.995 -218.72 234.877 -81.4358 GPRESSURE: 78760 -188.445 179.634 -325.099 184.198 -106.504 146.665 -237.108 230.982 -126.799 PRESSAVG: 78760 22.9134 44.7585 -45.5128 25.2306 -23.587 27.4292 -39.7514 69.4849 -4.13529 GPRESSAVG: 78760 28.5569 46.0759 -51.0223 31.2949 -24.5189 27.5008 -38.2474 75.6749 -7.94515 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78760 CPU: 471.736, 0.00564909/step Wall: 471.736, 0.00564909/step, 0.000690444 hours remaining, 244.902344 MB of memory in use. ENERGY: 78760 2691.9156 14535.4845 14207.9620 166.4996 -232006.7808 8254.5619 92.3859 0.0000 32566.7652 -159491.2062 187.1616 -192057.9714 -159259.0977 186.4741 -168.9536 -140.5828 747563.4677 -1.6030 -1.3024 PRESSURE: 78800 -158.548 125.412 -198.997 124.242 106.559 -168.12 -102.912 -119.314 -419.855 GPRESSURE: 78800 -184.416 73.2971 -135.988 161.968 143.111 -108.751 -105.39 -26.783 -330.203 PRESSAVG: 78800 -21.3716 22.7228 -287.531 17.4333 39.2541 23.5923 -217.758 88.9398 -14.148 GPRESSAVG: 78800 -22.8573 22.8262 -278.67 13.2327 37.575 25.6069 -217.759 79.9026 -9.89429 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78800 CPU: 471.963, 0.00568063/step Wall: 471.963, 0.00568063/step, 0.000631181 hours remaining, 244.902344 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: 78800 2604.8576 14551.0666 14231.2025 176.4870 -231464.9232 7993.0265 98.6077 0.0000 32361.3517 -159448.3236 185.9811 -191809.6752 -159212.8111 186.1861 -157.2814 -123.8359 747965.4567 1.2448 1.6078 PRESSURE: 78840 -107.585 79.7545 -251.137 58.4912 -117.437 216.106 -133.522 215.39 126.66 GPRESSURE: 78840 -19.4965 91.7245 -186.219 58.9041 -121.904 244.288 -38.6504 109.627 126.095 PRESSAVG: 78840 -74.7727 66.4298 -131.287 55.2152 15.7572 -52.0208 -18.0527 -33.0467 12.6621 GPRESSAVG: 78840 -73.4076 68.476 -132.977 57.9747 15.4502 -52.0653 -8.61012 -23.7619 12.3136 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78840 CPU: 472.191, 0.00570947/step Wall: 472.191, 0.00570947/step, 0.000570947 hours remaining, 244.902344 MB of memory in use. ENERGY: 78840 2649.3586 14521.7728 14167.7799 171.0203 -231977.3275 8311.4178 93.0903 0.0000 32616.1132 -159446.7746 187.4453 -192062.8878 -159213.7488 186.5392 -32.7873 -5.1020 747969.6240 -15.4512 -15.2146 PRESSURE: 78880 171.159 -92.0984 -14.6667 -96.7052 49.0088 -17.5154 58.5731 -40.1333 -397.246 GPRESSURE: 78880 177.224 77.1301 19.971 -87.6373 63.057 -21.8237 165.859 23.4398 -308.565 PRESSAVG: 78880 7.4023 48.4963 -44.1614 36.3883 -14.2205 100.669 51.6603 86.5815 -31.7478 GPRESSAVG: 78880 5.72245 41.4788 -36.4488 39.5286 -15.2873 97.9146 42.876 89.3091 -28.9064 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78880 CPU: 472.419, 0.00569002/step Wall: 472.419, 0.00569002/step, 0.00050578 hours remaining, 244.902344 MB of memory in use. ENERGY: 78880 2661.3758 14557.8092 14219.9065 159.5389 -231960.1694 8369.6523 97.5952 0.0000 32495.4678 -159398.8238 186.7519 -191894.2916 -159166.6233 186.5296 -59.0261 -22.7611 747625.1172 -12.8554 -12.8238 PRESSURE: 78920 -116.11 155.509 -150.704 149.775 33.8255 117.082 -129.519 116.304 164.983 GPRESSURE: 78920 -86.029 26.9841 -154.733 87.059 39.0862 66.3808 -161.683 93.1067 227.918 PRESSAVG: 78920 -57.2029 -9.25045 -31.6948 -13.9414 77.5168 22.534 15.6541 14.5825 -18.2536 GPRESSAVG: 78920 -58.2054 -9.4364 -39.3867 -22.962 79.0185 23.604 16.9857 6.46975 -19.8269 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78920 CPU: 472.647, 0.00570369/step Wall: 472.647, 0.00570368/step, 0.00044362 hours remaining, 244.902344 MB of memory in use. ENERGY: 78920 2630.2336 14599.7832 14240.1419 174.6766 -231780.1102 8196.5584 98.1331 0.0000 32434.5576 -159406.0258 186.4018 -191840.5834 -159175.7101 186.7567 27.5663 60.3252 747911.9560 0.6868 0.3287 PRESSURE: 78960 85.4206 -119.797 177.194 -91.8364 427.065 -95.4103 167.623 -86.305 109.422 GPRESSURE: 78960 58.8907 -178.12 224.11 15.5414 443.466 -87.9103 257.156 -162.286 215.409 PRESSAVG: 78960 -45.8527 16.5957 -6.88912 29.1828 0.683546 37.4398 3.14602 35.1654 28.0396 GPRESSAVG: 78960 -46.3428 19.9254 -9.9053 34.2452 2.65482 38.9829 4.00407 38.2492 26.5463 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78960 CPU: 472.878, 0.00577135/step Wall: 472.878, 0.00577135/step, 0.000384757 hours remaining, 244.902344 MB of memory in use. ENERGY: 78960 2614.9499 14508.3082 14221.8197 165.7118 -231723.5909 8222.9442 89.6621 0.0000 32480.3578 -159419.8372 186.6651 -191900.1950 -159187.9431 186.3393 207.3023 239.2553 748447.0320 -5.7099 -5.7139 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 79000 WRITING COORDINATES TO RESTART FILE AT STEP 79000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 79000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 79000 171.475 92.725 12.5165 104.518 -114.13 -33.0808 -60.6995 -32.6447 223.665 GPRESSURE: 79000 193.526 95.5736 -21.7645 39.0992 -82.5055 -73.7559 -104.069 47.6171 248.493 PRESSAVG: 79000 -11.7369 49.0311 70.9601 68.1512 29.1985 -49.2071 24.3464 -38.0436 14.7635 GPRESSAVG: 79000 -9.76948 40.0089 75.6418 71.9996 26.7492 -55.58 21.4592 -32.779 16.6536 TIMING: 79000 CPU: 473.216, 0.00845409/step Wall: 473.216, 0.00845409/step, 0.000469672 hours remaining, 244.902344 MB of memory in use. ENERGY: 79000 2609.8748 14626.2261 14230.1913 181.8282 -231882.8970 8400.4693 88.1982 0.0000 32371.5573 -159374.5519 186.0398 -191746.1092 -159141.0161 186.4832 93.6700 119.8377 748024.4305 10.7417 11.2111 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 79000 PRESSURE: 79040 -203.741 -177.284 -74.8188 -156.479 -9.23276 36.4303 -127.963 22.7728 436.597 GPRESSURE: 79040 -186.362 -89.9562 -39.5348 -196.684 89.357 21.7445 -99.5216 26.0684 428.855 PRESSAVG: 79040 -10.6105 18.1254 14.467 31.9844 -58.3812 26.3248 -52.648 14.8795 3.91384 GPRESSAVG: 79040 -10.6745 33.894 10.7296 30.2804 -57.3983 33.7615 -48.615 6.59826 2.31077 TIMING: 79040 CPU: 473.446, 0.00575453/step Wall: 473.446, 0.00575452/step, 0.000255757 hours remaining, 244.902344 MB of memory in use. ENERGY: 79040 2601.9745 14634.7389 14206.8614 170.1260 -231848.0644 8344.8490 99.8972 0.0000 32413.1542 -159376.4632 186.2788 -191789.6174 -159147.7860 186.6250 74.5410 110.6165 748527.9924 -21.6926 -21.9207 PRESSURE: 79080 -108.132 118.501 125.782 128.188 142.308 103.74 38.5367 145.28 -93.4377 GPRESSURE: 79080 8.60538 92.3002 75.6881 46.1095 88.7749 99.0808 -18.5686 62.3303 -52.0535 PRESSAVG: 79080 -32.0733 -17.5326 -23.7699 -2.80582 69.9014 20.3805 -91.9511 38.5688 3.98398 GPRESSAVG: 79080 -30.8523 -21.5035 -21.78 -14.2179 68.3106 13.6584 -91.366 45.0131 4.9797 TIMING: 79080 CPU: 473.676, 0.00573358/step Wall: 473.676, 0.00573358/step, 0.000191119 hours remaining, 244.902344 MB of memory in use. ENERGY: 79080 2700.5987 14571.2675 14244.5007 177.6519 -231694.7125 8234.0769 97.8977 0.0000 32357.1976 -159311.5214 185.9573 -191668.7190 -159082.9855 187.1147 -19.7540 15.1089 748899.6290 13.9373 14.1460 PRESSURE: 79120 306.737 -97.9975 -29.2572 -111.366 67.4236 106.478 -121.674 158.632 416.914 GPRESSURE: 79120 279.59 -113.802 -30.787 -112.914 140.52 96.058 6.80468 150.93 469.229 PRESSAVG: 79120 -27.431 46.7546 42.5715 49.2348 43.1739 -29.6771 -51.3886 29.0825 26.1299 GPRESSAVG: 79120 -28.4639 44.9062 39.3922 63.5712 43.7112 -32.2819 -50.0887 26.3388 24.7636 TIMING: 79120 CPU: 473.904, 0.00570924/step Wall: 473.904, 0.00570924/step, 0.000126872 hours remaining, 244.902344 MB of memory in use. ENERGY: 79120 2611.3860 14555.7698 14206.1399 161.5894 -231936.9053 8448.8969 89.6289 0.0000 32490.3341 -159373.1604 186.7224 -191863.4944 -159140.4853 186.5840 263.6914 296.4463 748696.7497 13.9576 13.3370 PRESSURE: 79160 72.7541 77.6777 -6.25173 54.3341 467.269 2.69708 -13.704 70.458 118.889 GPRESSURE: 79160 116.973 186.606 -49.8136 50.8685 482.876 -28.1283 0.615226 151.541 148.115 PRESSAVG: 79160 -48.5517 -38.0938 -71.5125 -60.1336 133.57 108.728 -122.608 166.258 -34.2711 GPRESSAVG: 79160 -47.3736 -41.954 -70.645 -63.8492 133.94 114.198 -123.588 169.052 -35.1067 TIMING: 79160 CPU: 474.134, 0.00574154/step Wall: 474.134, 0.00574154/step, 6.37949e-05 hours remaining, 244.902344 MB of memory in use. ENERGY: 79160 2694.3884 14567.1940 14255.7014 165.9859 -232150.8604 8656.9352 89.3270 0.0000 32462.4834 -159258.8449 186.5623 -191721.3284 -159027.5211 186.7408 219.6374 249.3213 747571.7989 16.9157 17.1532 PRESSURE: 79200 126.03 115.349 -115.815 84.7921 9.04143 150.156 -53.1223 171.845 -166.762 GPRESSURE: 79200 101.76 95.4807 -132.976 71.2416 87.1177 123.484 56.0327 179.341 -126.817 PRESSAVG: 79200 50.5348 45.6267 -3.29611 16.4307 26.895 -16.2335 22.0507 14.8877 9.27237 GPRESSAVG: 79200 48.343 52.0375 -5.86266 19.2233 31.7983 -19.8454 20.2503 20.2818 7.15045 TIMING: 79200 CPU: 474.361, 0.00569343/step Wall: 474.361, 0.00569343/step, 0 hours remaining, 244.902344 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: 79200 2664.5655 14547.0550 14244.6721 157.1656 -231846.1081 8307.6542 100.5057 0.0000 32537.1318 -159287.3583 186.9913 -191824.4901 -159058.7606 186.8021 -10.5636 20.6870 748352.5582 28.9007 29.0973 TCL: Setting parameter langevintemp to 191 TCL: Setting parameter langevinpistontemp to 191 TCL: Running for 600 steps PRESSURE: 79200 123.246 113.762 -117.826 83.2052 6.24027 148.387 -55.133 170.077 -167.969 GPRESSURE: 79200 101.219 95.4709 -133.131 71.2316 86.6159 123.45 55.8778 179.306 -126.488 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 79200 2664.5655 14547.0550 14244.6721 157.1656 -231846.1075 8307.6541 100.5057 0.0000 32536.2972 -159288.1923 186.9865 -191824.4895 -159056.8900 186.9865 -12.8275 20.4490 748352.5582 -12.8275 20.4490 PRESSURE: 79240 -25.3798 -184.471 55.8267 -194.354 -11.8456 41.7574 163.633 78.2199 61.8016 GPRESSURE: 79240 38.1632 -185.124 56.2411 -187.581 -12.1519 17.4243 140.683 183.879 97.1486 PRESSAVG: 79240 -97.5925 -24.199 -124.318 -43.6375 65.4313 56.9281 -27.5608 95.3082 -8.8475 GPRESSAVG: 79240 -94.153 -26.5562 -115.057 -51.3012 61.6181 65.6192 -31.684 89.1939 -9.14922 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 79240 CPU: 474.6, 0.00565886/step Wall: 474.6, 0.00565886/step, 0.000880267 hours remaining, 244.902344 MB of memory in use. ENERGY: 79240 2659.6890 14523.3251 14249.4584 146.7321 -231864.7247 8383.7735 97.4237 0.0000 32539.3576 -159264.9653 187.0041 -191804.3229 -159031.8085 186.8913 8.1921 41.0533 749133.5690 -13.6696 -13.8947 PRESSURE: 79280 66.6806 -137.938 -185.474 -162.625 -60.577 -56.7647 -68.1022 -26.3658 178.71 GPRESSURE: 79280 80.1162 -58.1734 -206.531 -120.215 -2.21536 -48.4015 -21.1037 -153.429 191.133 PRESSAVG: 79280 -34.369 -36.7123 -43.2323 -48.8876 10.666 -30.8314 72.4781 -4.31713 12.1556 GPRESSAVG: 79280 -38.4045 -39.8793 -50.3792 -47.2872 10.4797 -37.8099 75.4089 -6.73976 16.1191 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 79280 CPU: 474.829, 0.00571768/step Wall: 474.829, 0.00571768/step, 0.000825888 hours remaining, 244.902344 MB of memory in use. ENERGY: 79280 2646.7019 14634.8626 14219.4614 170.9811 -231839.5160 8376.9310 99.8839 0.0000 32467.3871 -159223.3070 186.5905 -191690.6941 -158994.8273 186.6976 61.6046 89.6779 748737.9326 -3.8491 -3.9352 PRESSURE: 79320 -213.153 198.911 133.546 123.653 7.32383 -25.5591 190.192 11.1379 -101.723 GPRESSURE: 79320 -130.96 125.849 75.2086 85.3664 23.9563 12.4055 127.484 183.588 -107.933 PRESSAVG: 79320 -60.8036 -27.1075 -87.0457 -83.678 76.8195 -0.17304 -0.0255894 37.1438 3.07748 GPRESSAVG: 79320 -56.9829 -31.4015 -83.22 -77.234 77.4689 0.666558 -5.36818 41.0105 -2.35476 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 79320 CPU: 475.058, 0.00571826/step Wall: 475.058, 0.00571826/step, 0.000762435 hours remaining, 244.902344 MB of memory in use. ENERGY: 79320 2664.3288 14665.2740 14214.2703 165.0472 -231808.0265 8315.8943 101.3196 0.0000 32462.8561 -159219.0362 186.5645 -191681.8923 -158987.7989 186.8268 -102.5174 -71.6455 748820.9365 6.3645 6.0438 PRESSURE: 79360 -99.2553 -66.0436 -58.6312 -148.536 35.8268 -146.734 -64.8818 -149.239 -168.638 GPRESSURE: 79360 -81.515 -94.5367 -81.9582 -114.027 99.4012 -119.382 -31.8148 -249.655 -153.012 PRESSAVG: 79360 -100.78 -25.2131 -76.98 -103.235 83.1454 -12.3247 -49.5768 5.34078 -11.518 GPRESSAVG: 79360 -104.853 -20.9217 -86.1643 -102.895 85.1872 -11.0503 -37.8841 1.67729 -7.35663 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 79360 CPU: 475.286, 0.00571289/step Wall: 475.286, 0.00571289/step, 0.000698242 hours remaining, 244.902344 MB of memory in use. ENERGY: 79360 2686.9498 14556.8590 14182.3618 172.3560 -231744.2338 8155.9932 100.7648 0.0000 32702.2827 -159186.6664 187.9405 -191888.9491 -158954.1483 187.1632 -77.3553 -45.0418 748382.1819 -9.7175 -9.0076 PRESSURE: 79400 -238.625 -0.340004 -9.28607 -29.9065 108.284 53.009 -39.1018 7.01921 45.0432 GPRESSURE: 79400 -154.733 -23.3411 11.5746 -51.908 56.9812 49.0185 -82.4525 -23.8445 108.937 PRESSAVG: 79400 -8.88346 37.7585 -58.0091 -27.541 25.7617 57.5078 -78.6969 26.4043 22.9293 GPRESSAVG: 79400 -9.40032 47.8197 -48.6114 -35.9016 25.5062 49.194 -88.9621 38.67 23.2116 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 79400 CPU: 475.514, 0.00568704/step Wall: 475.514, 0.00568704/step, 0.000631894 hours remaining, 244.902344 MB of memory in use. ENERGY: 79400 2660.4330 14536.7119 14228.7279 164.3958 -231867.2177 8355.1989 93.6080 0.0000 32637.9616 -159190.1807 187.5708 -191828.1423 -158953.9977 187.4837 -28.4328 3.7286 748082.2664 13.2692 13.1058 PRESSURE: 79440 -110.64 -93.6158 -18.7874 -57.3971 -281.179 78.899 -61.4433 4.95945 -169.848 GPRESSURE: 79440 -14.964 -125.317 -59.0127 -59.1585 -265.478 71.8229 -25.7017 105.782 -157.073 PRESSAVG: 79440 37.0205 -6.06984 37.0236 3.42848 16.2465 45.7473 -0.841268 -13.9672 -57.1569 GPRESSAVG: 79440 29.9118 -15.7459 32.6092 3.69576 19.8094 57.9868 2.21728 -24.7333 -53.2926 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 79440 CPU: 475.739, 0.00564044/step Wall: 475.739, 0.00564044/step, 0.000564044 hours remaining, 244.902344 MB of memory in use. ENERGY: 79440 2688.0490 14549.1518 14250.8007 157.7588 -231695.9043 8210.3049 91.2450 0.0000 32599.4445 -159149.1496 187.3495 -191748.5941 -158914.1932 186.7570 -187.2222 -145.8384 748001.7904 -1.2966 -1.1905 PRESSURE: 79480 -98.4323 -86.1618 136.007 -5.85173 49.9573 -55.4828 109.837 -90.9553 199.811 GPRESSURE: 79480 -40.4312 -167.065 138.645 -15.6314 71.7344 -44.1051 73.9744 -150.093 203.791 PRESSAVG: 79480 1.16955 -111.432 -68.2805 -53.154 85.337 0.586965 -112.601 -54.6733 25.1618 GPRESSAVG: 79480 8.59084 -111.407 -64.412 -49.1569 78.4015 -7.89462 -115.472 -50.9747 22.4053 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 79480 CPU: 475.967, 0.00569946/step Wall: 475.967, 0.00569946/step, 0.000506618 hours remaining, 244.902344 MB of memory in use. ENERGY: 79480 2715.9129 14568.9582 14207.6306 179.5974 -232073.7755 8604.6743 97.7912 0.0000 32594.8147 -159104.3963 187.3228 -191699.2109 -158872.6585 187.2198 50.4452 78.3648 747849.3483 37.2228 36.4659 PRESSURE: 79520 -160.312 4.08494 -20.9461 63.3852 163.275 128.954 14.6038 106.815 -16.1421 GPRESSURE: 79520 -135.144 17.3552 -35.2176 88.4694 190.862 141.792 48.1804 4.29961 43.5604 PRESSAVG: 79520 -21.117 -39.4035 31.0015 41.8407 20.1673 26.2049 39.6699 -0.252579 4.29124 GPRESSAVG: 79520 -22.8597 -35.2538 31.3665 35.9156 26.3945 30.6442 46.5375 1.76495 2.89394 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 79520 CPU: 476.194, 0.00567688/step Wall: 476.194, 0.00567688/step, 0.000441535 hours remaining, 244.902344 MB of memory in use. ENERGY: 79520 2668.8192 14645.8320 14248.9348 168.5182 -231929.0450 8338.4989 91.3206 0.0000 32659.6516 -159107.4697 187.6955 -191767.1213 -158869.0324 187.7221 -4.3930 33.0927 747659.4609 1.1139 2.1429 PRESSURE: 79560 -177.419 69.5875 -169.3 50.1196 -79.3581 -10.2748 -89.3962 10.2435 296.306 GPRESSURE: 79560 -135.856 61.5434 -174.051 99.0837 -21.4975 7.25218 -79.4194 -8.2065 281.474 PRESSAVG: 79560 -62.5982 -72.6155 -79.3845 -52.3121 86.4863 49.0505 -22.5055 51.8777 36.1146 GPRESSAVG: 79560 -58.6395 -74.9898 -82.2572 -38.5268 82.1798 49.7452 -26.5943 45.8465 35.5178 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 79560 CPU: 476.421, 0.00565642/step Wall: 476.421, 0.00565642/step, 0.000377095 hours remaining, 244.902344 MB of memory in use. ENERGY: 79560 2695.9422 14574.5521 14217.8258 177.7971 -231898.5765 8474.2230 86.8399 0.0000 32606.7881 -159064.6082 187.3917 -191671.3963 -158831.6001 187.4367 13.1761 41.3735 748272.0443 20.0009 19.6860 PRESSURE: 79600 172.711 -19.3743 -45.4883 -96.1442 -70.5467 13.3647 27.5218 111.157 -210.409 GPRESSURE: 79600 178.174 -58.3303 -101.852 -67.151 0.603851 3.37439 -10.4153 98.0189 -166.984 PRESSAVG: 79600 -94.438 70.6166 -130.072 13.3374 27.6573 -17.2825 -51.1479 44.0345 -19.4868 GPRESSAVG: 79600 -96.8298 72.0907 -125.846 0.702293 31.6315 -14.9402 -53.4213 42.6668 -21.624 TIMING: 79600 CPU: 476.647, 0.00565554/step Wall: 476.647, 0.00565554/step, 0.000314197 hours remaining, 244.902344 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: 79600 2681.9494 14636.4028 14233.5105 175.8317 -231797.1343 8349.0927 99.5665 0.0000 32595.1151 -159025.6657 187.3246 -191620.7808 -158796.0221 187.7204 -36.0815 3.9313 748961.2284 -28.7559 -28.9407 PRESSURE: 79640 -53.1973 167.171 -182.87 112.909 -264.602 80.8998 -128.946 165.893 -21.4092 GPRESSURE: 79640 -79.6698 211.44 -216.067 99.0659 -220.712 14.8457 -74.4791 194.778 41.948 PRESSAVG: 79640 52.6158 63.7271 -169.911 0.131027 -81.5583 -8.78296 -98.898 93.9391 24.9065 GPRESSAVG: 79640 55.5704 62.3735 -174.82 8.9209 -85.9837 -12.4246 -97.9764 100.92 26.5861 TIMING: 79640 CPU: 476.876, 0.00572612/step Wall: 476.876, 0.00572612/step, 0.000254494 hours remaining, 244.902344 MB of memory in use. ENERGY: 79640 2666.2413 14596.6427 14275.7314 165.4638 -231764.6136 8269.0750 98.8555 0.0000 32698.8299 -158993.7740 187.9206 -191692.6039 -158757.7495 187.8433 -113.0693 -86.1445 748578.6197 -1.3453 -1.2757 PRESSURE: 79680 -71.5986 31.5273 -114.034 4.10786 -81.0594 -104.233 -159.454 -38.1408 172.777 GPRESSURE: 79680 24.0348 20.0513 -70.9396 56.7279 -86.2846 -55.7267 -255.931 -77.2134 167.681 PRESSAVG: 79680 90.1862 101.789 -125.903 56.6017 -53.284 40.0748 -126.913 105.466 -25.4078 GPRESSAVG: 79680 85.4784 101.509 -117.356 50.4684 -49.7961 47.4208 -133.257 95.9729 -24.4094 TIMING: 79680 CPU: 477.106, 0.00574171/step Wall: 477.106, 0.00574171/step, 0.00019139 hours remaining, 244.902344 MB of memory in use. ENERGY: 79680 2639.8370 14643.8114 14252.8423 177.6184 -231741.5343 8183.5215 92.7361 0.0000 32759.5617 -158991.6059 188.2697 -191751.1676 -158755.5991 187.5683 6.7062 35.1439 748306.2274 3.8315 3.7576 PRESSURE: 79720 326.314 -65.2425 -40.945 -43.9241 -20.0401 400.022 -119.532 428.222 44.9722 GPRESSURE: 79720 287.285 -30.249 -83.4278 -46.6718 76.0052 333.825 -125.389 289.769 79.686 PRESSAVG: 79720 75.0248 3.86715 84.5373 3.58933 -43.7764 61.4679 20.3579 115.276 10.8975 GPRESSAVG: 79720 77.296 13.192 74.8355 2.33122 -44.8142 52.392 20.0429 124.772 10.7137 TIMING: 79720 CPU: 477.334, 0.00570566/step Wall: 477.334, 0.00570566/step, 0.000126792 hours remaining, 244.902344 MB of memory in use. ENERGY: 79720 2702.4397 14635.6281 14189.4342 166.0342 -231994.1218 8542.1842 90.8035 0.0000 32635.9962 -159031.6017 187.5595 -191667.5979 -158806.0536 187.9491 117.0819 147.6588 747674.8848 14.0487 14.3985 PRESSURE: 79760 63.8846 -114.11 -58.9577 -77.544 -25.6655 -65.9458 -174.99 -88.9969 58.3543 GPRESSURE: 79760 65.9135 -98.5813 -73.1574 -111.339 -12.0651 -70.2682 -183.958 136.75 140.247 PRESSAVG: 79760 55.7687 -30.516 -28.9052 1.26205 -88.7107 54.0356 -121.755 63.1964 10.0284 GPRESSAVG: 79760 59.3911 -33.7398 -23.6581 -1.88088 -90.2763 53.2179 -119.812 72.2593 6.80924 TIMING: 79760 CPU: 477.559, 0.00563588/step Wall: 477.559, 0.00563588/step, 6.26209e-05 hours remaining, 244.902344 MB of memory in use. ENERGY: 79760 2647.6173 14587.7142 14217.4465 182.2778 -231853.5954 8528.0713 92.5106 0.0000 32630.6935 -158967.2642 187.5290 -191597.9578 -158731.8572 187.6435 32.1912 64.6984 748398.3606 -7.6379 -8.0253 PRESSURE: 79800 -106.527 29.8672 -21.7402 77.1795 -221.721 -75.1824 -115.32 -163.179 -229.946 GPRESSURE: 79800 -92.6698 49.9893 -55.0458 90.0715 -144.001 -68.2469 -102.904 -208.921 -220.946 PRESSAVG: 79800 -18.8505 -41.6775 12.3648 0.354275 -34.8743 -70.1816 -96.2578 -132.759 -24.9254 GPRESSAVG: 79800 -23.1077 -43.2151 14.5327 5.59205 -33.5208 -70.5725 -101.505 -146.191 -23.404 TIMING: 79800 CPU: 477.786, 0.00566426/step Wall: 477.786, 0.00566426/step, 0 hours remaining, 244.902344 MB of memory in use. ENERGY: 79800 2735.6822 14567.6436 14251.1607 175.3055 -231549.4761 8191.0334 94.1545 0.0000 32697.7125 -158836.7836 187.9142 -191534.4961 -158602.4968 188.0276 -186.0642 -152.5389 748128.7255 -26.2167 -26.6775 TCL: Setting parameter langevintemp to 192 TCL: Setting parameter langevinpistontemp to 192 TCL: Running for 600 steps PRESSURE: 79800 -104.344 29.5926 -22.1202 76.9049 -224.154 -76.0597 -115.7 -164.056 -228.89 GPRESSURE: 79800 -91.7125 49.977 -55.3403 90.0593 -143.683 -68.3849 -103.199 -209.059 -220.996 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 79800 2735.6822 14567.6436 14251.1607 175.3055 -231549.4754 8191.0335 94.1545 0.0000 32696.8826 -158837.6128 187.9094 -191534.4954 -158610.9093 187.9094 -185.7960 -152.1305 748128.7255 -185.7960 -152.1305 PRESSURE: 79840 -74.8738 103.673 135.361 133.812 145.766 19.4019 47.1925 -54.3868 -201.752 GPRESSURE: 79840 18.9816 35.3331 158.566 -1.63934 121.578 31.0194 52.8027 -99.2735 -188.953 PRESSAVG: 79840 -87.7398 -21.9864 1.64016 21.9998 8.35093 -3.8846 -81.2354 -87.5076 -28.9668 GPRESSAVG: 79840 -88.3771 -25.159 2.35534 21.2716 7.45963 -4.24917 -65.7676 -80.084 -27.3534 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 79840 CPU: 478.026, 0.00569059/step Wall: 478.026, 0.00569059/step, 0.000885204 hours remaining, 244.902344 MB of memory in use. ENERGY: 79840 2732.2394 14543.5529 14231.3021 172.1041 -231498.9206 8054.8995 92.1353 0.0000 32909.2893 -158763.3980 189.1301 -191672.6874 -158530.7189 188.3554 -43.6199 -16.1314 747556.7873 -36.1186 -36.0903 PRESSURE: 79880 -262.041 -33.791 -164.512 -47.2132 6.31283 6.09399 -222.473 -14.2589 -243.804 GPRESSURE: 79880 -164.584 19.6982 -189.046 14.3901 27.6365 -109.84 -169.463 76.2536 -271.051 PRESSAVG: 79880 0.18512 24.8269 116.916 32.3917 18.9488 38.7165 35.3972 -9.62745 -18.3607 GPRESSAVG: 79880 -0.118436 25.5808 111.642 34.1904 21.4881 43.0298 31.5185 -11.3386 -19.1994 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 79880 CPU: 478.253, 0.0056793/step Wall: 478.253, 0.0056793/step, 0.000820344 hours remaining, 244.902344 MB of memory in use. ENERGY: 79880 2691.5238 14660.0249 14254.8768 176.4822 -231417.0137 8123.1104 91.2245 0.0000 32740.7485 -158679.0225 188.1615 -191419.7710 -158447.0521 188.8111 -166.5108 -135.9995 747912.7627 0.2577 0.7234 PRESSURE: 79920 -223.281 43.1695 -49.9484 57.1202 -218.714 -42.0336 -8.27533 -23.5825 -198.736 GPRESSURE: 79920 -248.098 18.1534 -54.2667 -2.22937 -138.714 -10.1797 -11.3124 9.17228 -169.564 PRESSAVG: 79920 -54.0199 16.6348 -92.046 16.918 35.1303 -50.3711 -99.6148 -45.0567 2.79811 GPRESSAVG: 79920 -53.3533 17.5479 -97.5518 9.5383 34.6863 -52.5898 -101.606 -38.7137 1.32653 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 79920 CPU: 478.481, 0.00569599/step Wall: 478.481, 0.00569599/step, 0.000759466 hours remaining, 244.902344 MB of memory in use. ENERGY: 79920 2705.0235 14613.7990 14234.2106 166.9649 -231561.7257 8213.5590 95.1528 0.0000 32858.1229 -158674.8930 188.8361 -191533.0159 -158434.7375 188.3772 -213.5772 -185.4584 747664.0938 -5.3638 -5.7801 PRESSURE: 79960 -151.446 -136.235 -140.374 -106.875 -462.795 -115.788 -65.7775 -85.2693 -16.929 GPRESSURE: 79960 -89.3445 -119.477 -111.181 -38.6447 -454.605 -17.1124 27.0845 -196.876 10.3451 PRESSAVG: 79960 -33.4509 -16.0793 -19.7935 3.79644 19.8051 -65.9796 51.9671 -41.2077 24.1163 GPRESSAVG: 79960 -30.1526 -10.9075 -17.2886 10.1659 17.5945 -59.6473 56.0754 -45.4685 23.5108 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 79960 CPU: 478.709, 0.00570859/step Wall: 478.709, 0.00570859/step, 0.000697716 hours remaining, 244.902344 MB of memory in use. ENERGY: 79960 2731.3684 14671.1785 14185.1184 178.7997 -231497.8706 8067.6942 100.6385 0.0000 32942.3573 -158620.7156 189.3202 -191563.0729 -158384.6418 188.9797 -210.3901 -177.8681 748101.5591 3.4901 3.6509 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 80000 WRITING COORDINATES TO RESTART FILE AT STEP 80000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 80000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 80000 26.0393 -96.9425 6.97104 -67.9364 -6.81996 -35.1609 90.3539 24.0158 369.65 GPRESSURE: 80000 5.47823 -133.348 -32.8748 -13.641 123.954 -25.2917 179.203 82.062 343.75 PRESSAVG: 80000 -64.362 16.9018 -14.6563 51.3271 9.78961 -51.6536 63.6211 -10.1791 -44.1122 GPRESSAVG: 80000 -70.1381 15.6892 -12.0464 51.3167 12.4519 -50.8657 56.6381 -17.9803 -40.8607 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 80000 CPU: 478.996, 0.00717443/step Wall: 478.996, 0.00717444/step, 0.00079716 hours remaining, 244.902344 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: 80000 2690.2499 14643.8157 14191.5332 168.6358 -231820.0052 8531.8825 101.7624 0.0000 32871.2965 -158620.8292 188.9118 -191492.1257 -158390.6666 188.9651 129.6231 157.7272 747907.3893 -32.8949 -32.8490 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80000 PRESSURE: 80040 -58.277 -94.2006 -152.251 -87.8512 -68.4413 15.3752 -80.6652 101.12 -134.439 GPRESSURE: 80040 43.3661 -84.1043 -121.433 -103.52 -85.3516 42.0298 -69.3708 43.1486 -122.615 PRESSAVG: 80040 -31.0038 -3.80772 -93.4977 14.9332 29.0372 51.7904 -12.3969 123.69 45.4302 GPRESSAVG: 80040 -26.429 -4.42101 -91.5126 5.75725 28.7779 44.1829 -12.5014 125.801 41.2868 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 80040 CPU: 479.224, 0.00567919/step Wall: 479.224, 0.00567919/step, 0.000567919 hours remaining, 244.902344 MB of memory in use. ENERGY: 80040 2716.4267 14656.7711 14168.2100 181.6151 -231555.6740 8395.5301 95.7710 0.0000 32721.4640 -158619.8860 188.0507 -191341.3500 -158381.4013 188.7698 -87.0526 -54.8670 748003.9125 14.4879 14.5452 PRESSURE: 80080 127.835 109.997 -105.765 102.145 16.6718 -43.5539 -37.6076 74.9764 -6.35497 GPRESSURE: 80080 136.664 248.576 -175.097 100.239 57.1691 -25.465 -86.8307 162.829 35.9198 PRESSAVG: 80080 -58.2321 -31.7329 -106.144 -42.2287 36.9644 -139.784 -34.9966 -32.1538 -6.18672 GPRESSAVG: 80080 -57.9894 -39.5714 -114.168 -22.7824 38.208 -138.823 -30.9508 -25.7677 -5.50179 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 80080 CPU: 479.449, 0.00564691/step Wall: 479.449, 0.00564691/step, 0.000501947 hours remaining, 244.902344 MB of memory in use. ENERGY: 80080 2686.6338 14643.8017 14217.1224 178.7273 -231543.3168 8269.7154 92.5296 0.0000 32819.1212 -158635.6654 188.6119 -191454.7866 -158403.6890 188.8010 46.0506 76.5842 747840.1281 -9.1515 -8.4277 PRESSURE: 80120 183.134 35.9764 79.4063 48.3206 17.1812 63.8502 74.3194 162.211 294.587 GPRESSURE: 80120 228.47 0.40845 95.5373 4.49349 60.176 9.53232 159.402 123.461 316.791 PRESSAVG: 80120 23.6159 -2.6291 -48.3013 -0.0347916 47.8739 16.7532 -11.2957 129.321 19.125 GPRESSAVG: 80120 22.0357 0.243455 -50.6842 -12.8013 49.1039 14.0076 -6.17625 121.647 18.6286 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 80120 CPU: 479.679, 0.00573382/step Wall: 479.679, 0.00573382/step, 0.000445964 hours remaining, 244.902344 MB of memory in use. ENERGY: 80120 2653.6694 14591.7504 14199.3155 174.3667 -231555.6035 8321.9122 93.6140 0.0000 32895.9427 -158625.0328 189.0534 -191520.9754 -158388.9892 188.9998 164.9673 201.8122 747803.5904 30.2049 29.9227 PRESSURE: 80160 269.018 49.6383 -84.2503 51.784 -78.5846 29.2069 -118.598 8.97745 413.438 GPRESSURE: 80160 348.475 -39.7622 -134.472 172.745 -48.0468 63.5222 -19.1123 -6.94862 384.695 PRESSAVG: 80160 -47.4048 60.7724 27.028 67.5458 -16.3031 5.3951 -0.918707 49.9243 -15.662 GPRESSAVG: 80160 -43.2566 62.9608 33.3365 76.6119 -23.7167 3.72468 -5.22479 55.8919 -12.676 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 80160 CPU: 479.902, 0.00556795/step Wall: 479.902, 0.00556795/step, 0.000371197 hours remaining, 244.902344 MB of memory in use. ENERGY: 80160 2603.6015 14727.4707 14203.0824 172.7558 -231762.3926 8439.0125 102.9467 0.0000 32891.4077 -158622.1151 189.0274 -191513.5228 -158385.2681 188.8569 201.2905 228.3744 748358.5969 -26.4567 -26.5498 LDB: ============= START OF LOAD BALANCING ============== 492.42 LDB: ============== END OF LOAD BALANCING =============== 492.42 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 492.422 PRESSURE: 80200 -97.7502 128.477 120.151 115.549 38.5389 140.649 63.976 34.5761 256.573 GPRESSURE: 80200 -58.1205 57.3849 105.957 62.4435 84.6091 168.801 68.6841 74.2159 267.392 PRESSAVG: 80200 16.7505 -7.54541 4.6394 -13.8879 -29.1909 63.6453 -41.2442 3.97975 26.786 GPRESSAVG: 80200 11.4825 -6.58023 1.35735 -20.7285 -25.6127 68.0455 -36.5607 5.22115 27.7142 TIMING: 80200 CPU: 480.13, 0.00572106/step Wall: 480.13, 0.00572106/step, 0.000317836 hours remaining, 245.730469 MB of memory in use. ENERGY: 80200 2678.3274 14587.8621 14218.6619 181.1059 -231500.3244 8218.8583 98.5713 0.0000 32920.5612 -158596.3764 189.1949 -191516.9375 -158363.6756 188.9978 65.7873 97.9601 748479.9323 4.7819 4.5280 PRESSURE: 80240 271.975 123.895 -44.391 88.6257 176.442 212.024 -125.66 84.2962 308.765 GPRESSURE: 80240 325.317 145.595 -58.7001 122.221 237.805 162.684 -57.0386 38.7007 275.547 PRESSAVG: 80240 34.2809 78.2732 41.4431 58.1741 -27.1766 150.795 -27.2856 25.5471 -10.7004 GPRESSAVG: 80240 31.7664 79.2167 51.5717 57.2001 -23.0618 150.99 -43.5185 21.7667 -11.2293 TIMING: 80240 CPU: 480.355, 0.0056087/step Wall: 480.355, 0.0056087/step, 0.000249276 hours remaining, 245.773438 MB of memory in use. ENERGY: 80240 2737.6866 14558.3408 14226.9014 171.2494 -231712.6558 8458.2648 93.7529 0.0000 32839.0665 -158627.3934 188.7266 -191466.4598 -158394.1075 188.6449 252.3940 279.5563 747153.9623 -1.1987 -0.8415 LDB: ============= START OF LOAD BALANCING ============== 492.987 LDB: Largest compute 2321 load 0.065306 is 18.0% of average load 0.362248 LDB: Average compute 0.009980 is 2.8% of average load 0.362248 LDB: TIME 492.989 LOAD: AVG 0.362248 MAX 0.410814 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 None MEM: 245.734 MB LDB: TIME 492.989 LOAD: AVG 0.362248 MAX 0.410814 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 245.734 MB LDB: TIME 492.989 LOAD: AVG 0.362248 MAX 0.408099 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 245.734 MB LDB: ============== END OF LOAD BALANCING =============== 492.991 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 492.994 PRESSURE: 80280 25.3119 -116.922 164.164 -148.765 72.8405 123.821 191.762 81.0004 -95.4221 GPRESSURE: 80280 76.9919 -98.3845 179.194 -151.444 39.2103 142.512 244.131 83.5335 -29.3336 PRESSAVG: 80280 21.5363 25.6668 40.7363 -7.14484 -51.3766 123.663 5.72056 31.1235 30.8296 GPRESSAVG: 80280 22.381 20.6187 36.921 -1.99199 -53.873 122.259 20.6505 36.2862 31.3685 TIMING: 80280 CPU: 480.593, 0.00595417/step Wall: 480.593, 0.00595417/step, 0.000198472 hours remaining, 244.906250 MB of memory in use. ENERGY: 80280 2678.3683 14662.7925 14200.4884 166.4476 -231504.2186 8219.1698 93.2321 0.0000 32845.1186 -158638.6013 188.7613 -191483.7200 -158410.7686 188.9982 0.9101 28.9562 747921.5736 0.3298 -0.0412 PRESSURE: 80320 84.1612 200.942 -99.2718 177.922 -121.503 -246.116 -30.448 -187.091 -345.437 GPRESSURE: 80320 123.08 208.028 -100.637 219.57 -84.4998 -227.553 -32.876 -184.509 -327.512 PRESSAVG: 80320 29.9535 40.8502 -10.406 8.37314 39.3365 -78.7955 41.1688 -66.756 34.1492 GPRESSAVG: 80320 35.2006 42.654 -19.3521 0.507322 42.1044 -81.0674 34.1229 -70.1416 25.5476 TIMING: 80320 CPU: 480.82, 0.00567435/step Wall: 480.82, 0.00567434/step, 0.000126097 hours remaining, 244.945312 MB of memory in use. ENERGY: 80320 2699.1616 14602.7924 14225.1052 174.6808 -231572.7863 8232.1175 93.7407 0.0000 32990.0550 -158555.1331 189.5943 -191545.1880 -158320.0655 188.8330 -127.5931 -96.3108 747098.9077 34.4797 34.2842 PRESSURE: 80360 38.8122 -56.191 97.662 -70.3055 125.169 30.5649 195.045 170.724 -321.459 GPRESSURE: 80360 2.86341 -36.1724 72.0769 -33.9056 170.143 47.5277 85.1486 140.048 -231.263 PRESSAVG: 80360 -46.1385 43.3962 -22.9656 21.7362 55.4076 -36.6329 63.2703 59.8378 -14.2291 GPRESSAVG: 80360 -48.4532 46.5747 -12.3072 21.8141 53.1549 -37.2003 59.4106 62.9876 -10.0508 TIMING: 80360 CPU: 481.047, 0.00569062/step Wall: 481.047, 0.00569062/step, 6.32291e-05 hours remaining, 244.945312 MB of memory in use. ENERGY: 80360 2687.1158 14682.7007 14218.2698 168.8772 -231467.6000 8209.3329 95.1078 0.0000 32864.9184 -158541.2774 188.8751 -191406.1958 -158306.5395 188.7581 -52.4925 -19.4188 747354.0070 -1.6533 -1.7830 PRESSURE: 80400 -113.84 -447.372 14.045 -406.636 -174.025 -8.28244 106.204 146.459 96.6731 GPRESSURE: 80400 -56.9884 -458.851 -49.6786 -292.411 -138.382 22.1778 219.732 167.125 88.6666 PRESSAVG: 80400 -57.9688 -94.1466 -70.4966 -75.8027 98.5643 -109.073 25.456 45.6675 41.9044 GPRESSAVG: 80400 -60.3565 -104.02 -69.8818 -69.0791 100.673 -107.291 29.4789 41.6928 43.3842 TIMING: 80400 CPU: 481.275, 0.00569035/step Wall: 481.275, 0.00569035/step, 0 hours remaining, 244.945312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 80400 2670.3314 14612.3043 14184.9201 185.7661 -231586.3235 8358.2231 97.7527 0.0000 32961.2095 -158515.8163 189.4285 -191477.0258 -158284.6752 189.0741 -63.7306 -35.5678 747525.7730 27.5000 27.9002 TCL: Setting parameter langevintemp to 193 TCL: Setting parameter langevinpistontemp to 193 TCL: Running for 600 steps PRESSURE: 80400 -115.28 -446.086 16.9077 -405.35 -173.23 -7.82243 109.067 146.919 98.4349 GPRESSURE: 80400 -57.4625 -458.964 -50.1164 -292.524 -138.627 22.5546 219.294 167.502 88.2319 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 80400 2670.3314 14612.3043 14184.9201 185.7661 -231586.3245 8358.2232 97.7527 0.0000 32960.3709 -158516.6558 189.4237 -191477.0267 -158279.1550 189.4237 -63.3584 -35.9527 747525.7730 -63.3584 -35.9527 PRESSURE: 80440 167.819 93.8752 -108.033 135.381 168.493 -101.164 -69.5333 -16.1578 84.4337 GPRESSURE: 80440 121.721 38.703 -117.668 100.495 249.298 -69.8129 -10.3399 90.5137 150.233 PRESSAVG: 80440 -41.1336 -79.489 -24.976 -37.921 105.54 -74.9307 37.5657 44.8705 -9.03301 GPRESSAVG: 80440 -41.9532 -77.5693 -31.4359 -31.8463 106.194 -77.9935 42.6139 48.9217 -8.28277 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 80440 CPU: 481.515, 0.00567736/step Wall: 481.515, 0.00567736/step, 0.000883144 hours remaining, 244.945312 MB of memory in use. ENERGY: 80440 2677.1265 14722.2309 14215.4748 169.3854 -231466.0274 8334.1373 94.7851 0.0000 32775.8799 -158477.0075 188.3634 -191252.8875 -158250.2949 189.4148 140.2487 173.7504 747082.3725 18.4579 18.6527 PRESSURE: 80480 215.421 -122.856 253.141 -83.3902 153.165 -131.119 268.735 -87.6657 68.2442 GPRESSURE: 80480 285.6 -52.2337 286.157 -101.602 195.44 -46.7539 79.3315 -137.94 52.3099 PRESSAVG: 80480 -81.2082 -39.8122 38.5518 0.918378 32.197 -139.756 58.5249 -77.3631 -3.40345 GPRESSAVG: 80480 -75.2219 -41.9598 45.7205 -15.2541 30.2528 -128.474 48.2533 -84.6479 -7.88754 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 80480 CPU: 481.745, 0.00574175/step Wall: 481.745, 0.00574176/step, 0.000829365 hours remaining, 245.035156 MB of memory in use. ENERGY: 80480 2685.3888 14624.4604 14224.7635 167.1519 -231353.9650 8198.8182 92.7881 0.0000 32971.8051 -158388.7891 189.4894 -191360.5942 -158155.7554 188.8763 145.6102 177.7832 745790.0565 -17.4716 -17.6189 PRESSURE: 80520 375.501 -35.4501 -283.597 -15.3819 239.29 -78.3934 -274.894 -50.0898 61.1728 GPRESSURE: 80520 369.87 -57.4556 -287.967 -12.4382 258.488 -77.7325 -141.44 -1.65658 124.965 PRESSAVG: 80520 -5.31514 -46.6815 -42.1711 -9.70009 94.9513 3.85728 -27.3942 43.8209 7.6792 GPRESSAVG: 80520 -7.53135 -37.7827 -46.3411 -2.79153 95.4812 0.265176 -19.4084 47.4011 9.51826 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 80520 CPU: 481.972, 0.00568254/step Wall: 481.972, 0.00568254/step, 0.000757671 hours remaining, 245.074219 MB of memory in use. ENERGY: 80520 2644.8974 14721.4656 14230.0561 167.6526 -231452.7736 8318.6245 93.3744 0.0000 32915.0068 -158361.6962 189.1630 -191276.7031 -158134.6833 189.1384 225.3215 251.1075 746279.6807 32.4384 32.4894 PRESSURE: 80560 37.9131 -43.1941 28.7392 -52.7309 -347.934 104.916 20.9366 89.1463 -265.103 GPRESSURE: 80560 -13.8263 -63.7987 85.7158 27.568 -265.681 180.775 44.6966 200.813 -204.305 PRESSAVG: 80560 -32.1377 11.1175 -108.498 12.0235 -28.3739 92.2562 -105.677 79.8268 -16.5889 GPRESSAVG: 80560 -31.7268 4.62158 -107.956 13.4275 -27.6814 90.05 -109.669 73.943 -17.1535 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 80560 CPU: 482.201, 0.00572369/step Wall: 482.201, 0.00572369/step, 0.000699562 hours remaining, 245.074219 MB of memory in use. ENERGY: 80560 2661.2155 14706.0481 14195.5806 168.0213 -230971.3389 7824.9932 106.4579 0.0000 32963.1614 -158345.8609 189.4397 -191309.0223 -158115.9979 189.3232 -191.7079 -161.2708 747837.8046 -25.7002 -25.5206 PRESSURE: 80600 -468.418 207.759 -14.309 163.758 20.0502 15.4003 -19.3499 -10.7879 57.1934 GPRESSURE: 80600 -412.04 252.986 -41.8366 112.471 34.187 37.3623 -125.306 -25.5621 64.5692 PRESSAVG: 80600 -59.2807 8.88154 -11.613 -14.1718 47.5203 -24.2917 -27.0444 -31.7533 -17.9893 GPRESSAVG: 80600 -62.8624 17.8069 -13.9708 -15.8062 49.1625 -22.1064 -30.2863 -25.0768 -15.9319 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 80600 CPU: 482.428, 0.00566985/step Wall: 482.428, 0.00566985/step, 0.000629983 hours remaining, 245.074219 MB of memory in use. ENERGY: 80600 2648.0436 14768.4860 14201.1453 185.8778 -230876.8759 7756.7738 98.1083 0.0000 32974.5842 -158243.8569 189.5054 -191218.4411 -158008.0836 189.1986 -130.3914 -104.4280 748446.8513 -9.9166 -9.8773 PRESSURE: 80640 -166.403 -170.149 -111.421 -215.308 -100.52 -67.8038 -115.131 -150.687 120.778 GPRESSURE: 80640 -117.412 -121.716 -174.096 -152.592 -57.7611 -70.2044 -63.9149 -108.361 136.879 PRESSAVG: 80640 -64.5862 12.826 -53.706 -36.6077 117.832 32.0922 -58.3029 -29.5587 1.94298 GPRESSAVG: 80640 -58.2965 8.35365 -56.5893 -40.949 111.137 27.2065 -47.52 -34.0667 3.83917 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 80640 CPU: 482.656, 0.00571515/step Wall: 482.656, 0.00571514/step, 0.000571514 hours remaining, 245.074219 MB of memory in use. ENERGY: 80640 2717.7092 14716.8074 14180.1621 173.7456 -231087.6445 8081.7429 89.6592 0.0000 32899.1122 -158228.7059 189.0716 -191127.8181 -157997.1735 189.6295 -48.7151 -12.7649 748345.3702 18.3963 18.8931 PRESSURE: 80680 -152.923 122.979 -66.4771 108.215 -135.929 -49.6319 -9.06527 -86.3605 -120.21 GPRESSURE: 80680 -190.235 195.499 -127.35 175.121 -28.3 1.09026 -52.3712 -128.259 -89.1706 PRESSAVG: 80680 -84.287 12.3254 -87.0038 -17.1399 30.264 -28.0116 -54.8584 -93.6905 38.9336 GPRESSAVG: 80680 -88.3736 13.2804 -83.2133 -9.34529 36.4533 -22.3361 -61.3445 -97.3537 35.3709 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 80680 CPU: 482.886, 0.00573984/step Wall: 482.886, 0.00573984/step, 0.000510208 hours remaining, 245.074219 MB of memory in use. ENERGY: 80680 2677.7351 14577.8381 14224.4939 187.1771 -231119.8009 8198.7080 89.9904 0.0000 32921.7436 -158242.1147 189.2017 -191163.8583 -158002.7176 189.3067 -136.3543 -102.5685 748185.7079 -5.0298 -5.5164 PRESSURE: 80720 -378.514 185.421 72.0602 219.483 -226.461 143.564 116.766 196.678 -120.018 GPRESSURE: 80720 -334.696 145.677 83.6317 172.713 -196.633 79.1099 93.8204 142.665 -92.9806 PRESSAVG: 80720 3.90061 51.7976 15.3497 60.6597 54.3181 -45.9174 70.089 -35.2398 -4.70445 GPRESSAVG: 80720 3.52298 50.3514 23.3096 55.8195 53.4656 -46.4463 64.9856 -30.7519 -1.7919 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 80720 CPU: 483.113, 0.00569045/step Wall: 483.113, 0.00569045/step, 0.000442591 hours remaining, 245.273438 MB of memory in use. ENERGY: 80720 2760.2946 14671.0390 14205.4097 167.3830 -230933.4471 7879.9865 87.0476 0.0000 32966.7051 -158195.5815 189.4601 -191162.2867 -157959.5326 189.3606 -241.6643 -208.1032 748393.7385 17.8381 18.3989 PRESSURE: 80760 24.9664 20.7776 -96.7126 97.9648 -149.02 -235.134 -90.8292 -89.8173 22.0165 GPRESSURE: 80760 14.3649 26.0718 -130.812 -27.1006 -33.6053 -257.839 -39.0629 101.996 1.3353 PRESSAVG: 80760 -35.4972 -20.942 -55.1197 39.0221 0.779436 -170.52 -33.0455 -77.2482 -21.6471 GPRESSAVG: 80760 -37.2839 -18.8331 -56.746 33.2703 1.57227 -175.057 -30.4774 -68.9777 -20.181 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 80760 CPU: 483.342, 0.00570685/step Wall: 483.342, 0.00570685/step, 0.000380456 hours remaining, 245.273438 MB of memory in use. ENERGY: 80760 2705.1002 14690.6597 14208.1294 180.7980 -230943.8129 7961.5134 92.6925 0.0000 32955.9442 -158148.9756 189.3983 -191104.9197 -157918.3847 189.2979 -34.0125 -5.9684 747552.9192 -18.7883 -18.6309 PRESSURE: 80800 32.3621 -123.445 -136.648 -49.9057 8.58349 -44.7346 -130.991 104.574 101.29 GPRESSURE: 80800 34.4181 -168.85 -119.263 -15.8493 -8.11808 -80.2484 -137.566 8.26006 202.734 PRESSAVG: 80800 27.6683 -62.4023 17.7489 14.433 26.4932 -137.813 22.8095 17.1284 9.90134 GPRESSAVG: 80800 30.9053 -62.345 18.2426 29.8788 25.2394 -142.356 14.0815 13.2036 8.40525 TIMING: 80800 CPU: 483.569, 0.00567626/step Wall: 483.569, 0.00567626/step, 0.000315348 hours remaining, 245.273438 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: 80800 2700.5824 14587.5358 14230.4850 174.3873 -231472.7813 8348.6449 93.4011 0.0000 33172.7375 -158165.0072 190.6442 -191337.7446 -157921.9653 189.7712 47.4120 76.3447 747000.0073 21.3543 21.5167 PRESSURE: 80840 -106.513 83.5019 -29.0129 109.312 -272.83 -21.9392 -33.4896 109.006 -54.9102 GPRESSURE: 80840 -106.849 92.7136 -8.48766 131.228 -280.812 -41.8717 5.13799 117.523 49.6971 PRESSAVG: 80840 -26.2904 42.3533 -58.6103 97.794 95.5064 -89.9381 -56.4293 53.6502 -33.4262 GPRESSAVG: 80840 -27.0173 32.188 -62.2799 93.6774 93.2906 -87.1568 -48.5355 57.2365 -31.6941 TIMING: 80840 CPU: 483.797, 0.00571848/step Wall: 483.797, 0.00571848/step, 0.000254155 hours remaining, 245.273438 MB of memory in use. ENERGY: 80840 2661.5229 14639.9812 14223.6509 166.9564 -231248.8703 8131.1700 94.6853 0.0000 33177.7170 -158153.1866 190.6728 -191330.9036 -157914.1688 190.0659 -144.7510 -112.6547 747675.4005 11.9300 11.5264 PRESSURE: 80880 152.541 58.1468 -67.2673 41.2471 153.357 -192.047 -54.7556 -130.111 -216.349 GPRESSURE: 80880 199.659 24.8102 -71.5917 78.7693 216.127 -263.206 -63.968 -83.667 -235.601 PRESSAVG: 80880 4.25917 46.043 -60.2095 41.7377 45.6872 -50.1217 -53.2802 43.5457 48.7866 GPRESSAVG: 80880 5.70032 53.9668 -64.0138 37.5775 45.8678 -47.9081 -54.6288 37.5143 47.8193 TIMING: 80880 CPU: 484.027, 0.00574415/step Wall: 484.027, 0.00574415/step, 0.000191472 hours remaining, 245.273438 MB of memory in use. ENERGY: 80880 2687.1844 14714.7553 14215.4571 175.9538 -231458.9536 8399.2292 95.9044 0.0000 33074.2068 -158096.2626 190.0779 -191170.4694 -157865.9812 189.4601 29.8498 60.0614 747827.1833 32.9110 33.1291 PRESSURE: 80920 -165.693 27.4137 132.992 10.4945 -280.221 131.747 116.951 130.355 -45.4075 GPRESSURE: 80920 -144.938 28.4463 127.015 -33.0849 -242.721 165.305 -6.43902 164.61 1.32662 PRESSAVG: 80920 -16.227 -57.7039 -21.1919 -78.2166 -26.5383 0.184958 -23.9436 20.9426 29.4157 GPRESSAVG: 80920 -17.6382 -60.2582 -15.4002 -77.4045 -22.8803 -0.218451 -27.654 18.2538 28.9801 TIMING: 80920 CPU: 484.258, 0.0057672/step Wall: 484.258, 0.0057672/step, 0.00012816 hours remaining, 245.273438 MB of memory in use. ENERGY: 80920 2707.9087 14634.2377 14177.9410 177.2626 -231060.7742 8089.1053 98.0871 0.0000 33103.5831 -158072.6487 190.2467 -191176.2318 -157833.2406 189.5659 -163.7740 -128.7775 747979.9479 -4.4499 -3.8461 PRESSURE: 80960 -194.691 -37.1175 -27.3695 -21.3747 20.2603 -4.40571 -20.0703 -12.7595 -70.064 GPRESSURE: 80960 -145.234 -34.8963 -121.616 101.622 16.9356 -25.2803 -33.5995 -85.7993 -15.9401 PRESSAVG: 80960 12.6638 50.4555 -17.3597 50.1817 12.4048 23.9867 -16.6756 20.8633 -42.3939 GPRESSAVG: 80960 16.3791 51.6621 -24.2749 50.3919 10.8722 24.5365 -9.91199 29.7617 -43.9645 TIMING: 80960 CPU: 484.486, 0.00571042/step Wall: 484.486, 0.00571041/step, 6.3449e-05 hours remaining, 245.273438 MB of memory in use. ENERGY: 80960 2724.6110 14752.5967 14222.3888 180.4104 -231479.5795 8378.5146 100.1397 0.0000 33084.6463 -158036.2720 190.1379 -191120.9183 -157808.0838 190.2240 -81.4981 -48.0795 746283.0550 -5.7751 -5.5710 PRESSURE: 81000 35.9847 147.602 -47.9516 175.276 -106.874 -7.12798 -50.1571 -32.059 -326.33 GPRESSURE: 81000 83.6228 186.732 -99.069 20.0709 -25.3592 11.0147 -45.4094 -111.384 -347.579 PRESSAVG: 81000 5.13381 -50.6631 -12.3357 -23.2316 60.2394 4.16467 -11.4985 -6.97283 63.0666 GPRESSAVG: 81000 6.10937 -56.3715 -11.0587 -26.6141 60.6768 4.36204 -4.45702 -13.3275 61.303 TIMING: 81000 CPU: 484.718, 0.00577976/step Wall: 484.718, 0.00577976/step, 0 hours remaining, 245.273438 MB of memory in use. ENERGY: 81000 2710.4337 14713.4504 14214.0277 172.4340 -231045.0674 8093.9309 98.9729 0.0000 33000.6657 -158041.1520 189.6553 -191041.8178 -157805.2810 190.1860 -132.4064 -96.4386 746877.2017 42.8133 42.6964 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 81000 WRITING COORDINATES TO RESTART FILE AT STEP 81000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 81000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 194 TCL: Setting parameter langevinpistontemp to 194 TCL: Running for 600 steps PRESSURE: 81000 33.3988 149.915 -45.2148 177.589 -104.542 -8.48102 -47.4202 -33.4119 -328.706 GPRESSURE: 81000 83.6194 186.839 -98.9381 20.1777 -25.4152 10.5163 -45.2784 -111.883 -347.104 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 81000 2710.4337 14713.4504 14214.0277 172.4340 -231045.0678 8093.9308 98.9729 0.0000 32999.8082 -158042.0100 189.6504 -191041.8182 -157808.7532 189.6504 -133.2829 -96.3000 746877.2017 -133.2829 -96.3000 PRESSURE: 81040 -91.5393 -76.5938 209.622 -52.2415 -38.0411 -156.841 225.375 -145.878 72.1122 GPRESSURE: 81040 -58.4839 -81.0973 217.901 -18.4006 55.6025 -248.017 144.512 -125.354 43.058 PRESSAVG: 81040 -23.7069 -8.5261 -87.4019 18.3907 48.1923 7.28676 -74.1976 -5.48139 -21.5459 GPRESSAVG: 81040 -24.9895 0.446389 -89.6652 15.1323 47.024 5.52287 -79.2711 -4.589 -17.3557 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81040 CPU: 485.013, 0.0057549/step Wall: 485.013, 0.0057549/step, 0.000895206 hours remaining, 245.273438 MB of memory in use. ENERGY: 81040 2686.2828 14806.3694 14228.1326 184.8094 -231030.1393 8059.9262 89.7650 0.0000 33002.4641 -157972.3898 189.6656 -190974.8539 -157745.5477 190.0906 -19.1560 13.3922 747474.1524 0.9798 1.5596 PRESSURE: 81080 117.431 29.6384 -265.029 7.75128 268.628 392.266 -263.856 446.052 208.214 GPRESSURE: 81080 196.814 26.9466 -136.406 6.22963 303.529 308.648 -313.828 486.075 201.213 PRESSAVG: 81080 11.8555 10.237 -34.3296 14.8321 21.515 10.6282 -30.8538 54.3578 18.7222 GPRESSAVG: 81080 10.481 6.39365 -28.3518 18.1883 22.6035 14.752 -28.248 50.6536 18.2253 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81080 CPU: 485.242, 0.00573153/step Wall: 485.242, 0.00573153/step, 0.000827888 hours remaining, 245.273438 MB of memory in use. ENERGY: 81080 2676.9853 14693.7163 14226.1902 167.4464 -231423.9309 8319.7781 91.5762 0.0000 33285.2208 -157963.0178 191.2906 -191248.2385 -157729.0360 190.0498 198.0912 233.8519 745836.5305 17.3642 17.1032 PRESSURE: 81120 95.4031 196.805 -75.4501 131.419 183.921 -103.032 -65.605 -70.6625 339.267 GPRESSURE: 81120 108.593 221.748 -32.5755 235.708 203.223 -109.139 -129.992 53.1 387.783 PRESSAVG: 81120 17.2509 133.121 -71.3217 86.0348 -7.20854 67.8859 -59.7776 107.569 38.4331 GPRESSAVG: 81120 20.7257 135.946 -73.4796 87.9499 -6.70134 67.9109 -65.9292 112.002 34.704 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81120 CPU: 485.473, 0.00576588/step Wall: 485.473, 0.00576588/step, 0.000768784 hours remaining, 245.273438 MB of memory in use. ENERGY: 81120 2674.7150 14735.0805 14203.9590 178.5608 -230862.1586 8104.0497 96.3100 0.0000 32930.8053 -157938.6784 189.2538 -190869.4836 -157704.1053 189.8389 206.1971 233.1995 746879.6125 16.1585 16.2428 PRESSURE: 81160 -18.8472 -132.721 -19.9857 -173.836 -70.7908 60.9095 -23.4621 69.9198 215.571 GPRESSURE: 81160 30.6984 -116.452 48.6348 -268.995 33.5846 79.2537 -57.2302 77.1591 159.215 PRESSAVG: 81160 -30.0082 2.14266 -67.2483 -57.6832 31.508 62.7643 -62.7068 67.2159 -48.8783 GPRESSAVG: 81160 -33.3738 1.08595 -68.6178 -59.3978 31.5792 60.461 -49.3414 63.2586 -45.2801 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81160 CPU: 485.703, 0.00576063/step Wall: 485.703, 0.00576062/step, 0.000704076 hours remaining, 245.273438 MB of memory in use. ENERGY: 81160 2717.3619 14680.8015 14234.6842 171.2704 -231050.3470 8199.2037 99.5014 0.0000 33081.5456 -157865.9783 190.1201 -190947.5239 -157633.5993 189.6289 41.9778 74.4994 748164.5546 -15.7929 -15.6916 PRESSURE: 81200 -123.764 -263.852 -125.532 -244.022 63.101 138.041 -98.3538 133.408 57.579 GPRESSURE: 81200 -41.7681 -313.05 -140.338 -250.162 -0.557448 97.5893 -98.57 95.0088 144.005 PRESSAVG: 81200 -89.3364 21.6706 -55.1294 11.5419 -14.7762 -30.6447 -37.601 -33.2079 27.8865 GPRESSAVG: 81200 -90.6726 21.9154 -52.5799 12.5434 -16.9004 -27.625 -50.6624 -32.516 31.7574 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81200 CPU: 485.933, 0.0057508/step Wall: 485.933, 0.0057508/step, 0.000638978 hours remaining, 245.273438 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: 81200 2689.3996 14782.5643 14276.9854 167.9525 -230971.8451 8005.2223 94.1744 0.0000 33120.2947 -157835.2520 190.3428 -190955.5467 -157601.1849 189.8861 -1.0281 33.8930 748575.1069 -25.4087 -25.2719 PRESSURE: 81240 201.122 -105.602 -98.03 -54.9585 -262.027 -146.304 -73.4625 -149.993 85.6197 GPRESSURE: 81240 162.603 -93.7423 -126.87 -55.8299 -176.809 -134.191 -33.2839 -80.5809 129.774 PRESSAVG: 81240 -46.8736 -89.3399 -88.7079 -52.6491 -78.3127 43.0382 -57.3498 34.2478 -42.8877 GPRESSAVG: 81240 -47.3871 -88.1964 -95.2372 -57.8286 -78.2817 40.6335 -52.6412 39.4527 -42.6356 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81240 CPU: 486.165, 0.00580431/step Wall: 486.165, 0.00580431/step, 0.000580431 hours remaining, 245.273438 MB of memory in use. ENERGY: 81240 2743.4981 14779.6979 14203.2899 176.4429 -230821.8341 7953.0022 87.8898 0.0000 33091.9074 -157786.1059 190.1796 -190878.0134 -157556.2767 190.2803 8.2382 38.5227 747622.8418 -56.0247 -56.1014 PRESSURE: 81280 -163.907 87.4776 -52.5838 121.912 -223.588 183.824 29.4645 141.089 -392.633 GPRESSURE: 81280 -78.4562 37.723 -18.0568 101.227 -210.656 241.789 -98.108 115.807 -399.673 PRESSAVG: 81280 31.845 -75.5632 -124.339 -32.1576 -19.7858 -40.2331 -73.1912 -45.4757 -20.222 GPRESSAVG: 81280 38.2634 -71.4479 -117.352 -26.7964 -22.4403 -45.2295 -71.2716 -47.9535 -23.3979 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81280 CPU: 486.394, 0.00571608/step Wall: 486.394, 0.00571608/step, 0.000508096 hours remaining, 245.273438 MB of memory in use. ENERGY: 81280 2678.9144 14711.9602 14222.5139 173.0498 -230721.9112 7928.3977 97.5673 0.0000 33201.9770 -157707.5309 190.8122 -190909.5079 -157469.7255 190.2886 -260.0427 -229.5950 748712.9495 -2.7209 -2.5250 PRESSURE: 81320 -114.563 -193.542 -226.66 -195.223 -60.9443 -96.1861 -126.156 -107.636 -102.375 GPRESSURE: 81320 -113.86 -239.405 -281.812 -83.0461 62.665 -74.3087 -72.1231 -91.1411 -151.472 PRESSAVG: 81320 -1.84882 24.0356 -103.72 37.0822 65.9386 10.0085 -1.12881 -26.8043 37.1862 GPRESSAVG: 81320 -7.80654 10.9735 -107.824 38.358 70.1218 10.8306 -2.35978 -23.6226 38.7159 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81320 CPU: 486.622, 0.00571027/step Wall: 486.622, 0.00571028/step, 0.000444133 hours remaining, 245.273438 MB of memory in use. ENERGY: 81320 2743.9389 14809.7030 14245.3651 187.9217 -230834.4575 7907.9100 100.2710 0.0000 33183.6590 -157655.6887 190.7069 -190839.3477 -157424.1973 190.5734 -92.6276 -67.5557 748229.2792 33.7587 33.6770 PRESSURE: 81360 -10.2312 33.4544 -181.2 -0.823856 -177.577 93.9198 -167.109 80.9295 161.708 GPRESSURE: 81360 75.6143 98.2857 -219.475 -98.1001 -183.694 80.4611 -234.433 114.222 192.864 PRESSAVG: 81360 -5.41625 23.9338 -144.466 10.4193 -86.4099 19.766 -88.2725 10.5652 -36.6276 GPRESSAVG: 81360 -2.43964 39.2002 -147.006 6.35202 -81.1809 19.5759 -83.825 8.59086 -42.5694 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81360 CPU: 486.851, 0.00571753/step Wall: 486.851, 0.00571753/step, 0.000381169 hours remaining, 245.234375 MB of memory in use. ENERGY: 81360 2677.7319 14822.8770 14228.3490 159.2365 -230497.5040 7787.0841 97.3461 0.0000 33117.3302 -157607.5492 190.3258 -190724.8795 -157372.9365 190.6882 -8.7000 28.2614 748646.0109 -42.8179 -42.0633 PRESSURE: 81400 -39.4703 56.9287 -76.0029 15.4308 -101.81 61.0532 -83.4325 90.2602 75.9295 GPRESSURE: 81400 -17.1289 167.71 -112.378 36.557 -66.8999 36.9009 -110.663 166.503 103.523 PRESSAVG: 81400 5.7674 33.6891 -62.8553 -12.1212 42.3484 44.0836 -60.1522 44.0423 -21.4817 GPRESSAVG: 81400 5.20351 30.6072 -56.5638 -19.7795 32.2597 48.3849 -63.0091 45.1341 -11.2881 TIMING: 81400 CPU: 487.082, 0.00576209/step Wall: 487.082, 0.00576209/step, 0.000320116 hours remaining, 245.234375 MB of memory in use. ENERGY: 81400 2735.2442 14766.5811 14237.2022 175.9463 -230728.5016 8088.3979 94.7394 0.0000 33083.4531 -157546.9374 190.1311 -190630.3905 -157315.6500 190.7717 -21.7836 6.4982 747885.1863 8.8780 8.7250 PRESSURE: 81440 -164.973 36.6751 -170.232 43.0599 218.546 285.883 -230.655 333.445 -138.406 GPRESSURE: 81440 -114.906 -15.7694 -153.619 -47.6735 198.716 292.815 -181.199 340.546 -67.2549 PRESSAVG: 81440 24.1735 -4.98505 -113.148 -27.2421 -60.3369 51.7196 -139.353 89.5097 6.92777 GPRESSAVG: 81440 22.5571 -8.16851 -118.631 -19.7588 -53.4103 47.2694 -131.279 89.2774 2.53221 TIMING: 81440 CPU: 487.313, 0.00578213/step Wall: 487.313, 0.00578213/step, 0.000256983 hours remaining, 245.234375 MB of memory in use. ENERGY: 81440 2713.5359 14737.9464 14253.8834 177.0125 -230836.2105 8067.5847 94.2266 0.0000 33235.6311 -157556.3898 191.0056 -190792.0210 -157326.0571 191.0499 -28.2777 5.5184 746739.5265 -9.7452 -9.4403 PRESSURE: 81480 -6.66084 2.41709 119.736 38.4419 223.072 -126.354 35.7762 -95.247 -125.926 GPRESSURE: 81480 24.5514 -25.6488 138.515 32.845 222.591 -102.557 45.1867 -46.5422 -65.9787 PRESSAVG: 81480 -26.1061 -106.027 64.8116 -83.2961 23.0137 88.3896 -11.2474 126.097 19.4841 GPRESSAVG: 81480 -23.3429 -111.986 62.7494 -90.0296 20.1206 96.2663 -15.673 120.045 17.5925 TIMING: 81480 CPU: 487.545, 0.00579601/step Wall: 487.545, 0.00579601/step, 0.0001932 hours remaining, 245.234375 MB of memory in use. ENERGY: 81480 2776.6525 14902.3980 14239.2837 174.4594 -231149.2959 8199.9348 97.8163 0.0000 33230.7220 -157528.0291 190.9774 -190758.7511 -157303.0025 191.0758 30.1616 60.3878 746498.7154 5.4639 4.7901 PRESSURE: 81520 131.082 -78.662 65.5796 -4.36658 228.34 8.64812 -8.45354 44.7709 76.412 GPRESSURE: 81520 176.251 -103.973 118.412 26.6612 264.29 68.6271 -7.5864 -64.8938 91.1764 PRESSAVG: 81520 36.4192 -2.64165 66.3589 51.5101 2.42844 6.47053 -12.5261 34.7507 -22.4918 GPRESSAVG: 81520 36.1371 7.60636 69.9091 63.9514 3.04556 0.582432 -14.4614 41.483 -21.6856 TIMING: 81520 CPU: 487.775, 0.00576372/step Wall: 487.775, 0.00576372/step, 0.000128083 hours remaining, 245.234375 MB of memory in use. ENERGY: 81520 2695.3474 14870.4850 14235.4531 172.7357 -230883.6306 8122.9367 98.6107 0.0000 33109.8569 -157578.2051 190.2828 -190688.0620 -157341.4281 190.7653 145.2781 177.2391 746569.9135 5.4519 5.8324 PRESSURE: 81560 36.8533 -5.40127 328.55 54.9513 44.2524 63.9344 258.457 64.3379 -358.882 GPRESSURE: 81560 -13.1398 -73.6358 295.286 60.0189 117.568 132.813 147.443 120.118 -280.141 PRESSAVG: 81560 -44.2892 30.1156 138.413 96.392 98.5627 1.44623 64.9505 33.0681 23.8196 GPRESSAVG: 81560 -47.7053 13.3924 142.406 96.4974 94.1253 3.44105 65.9866 23.0845 30.618 TIMING: 81560 CPU: 488.005, 0.00575213/step Wall: 488.005, 0.00575213/step, 6.39125e-05 hours remaining, 245.234375 MB of memory in use. ENERGY: 81560 2740.4806 14743.7792 14265.4595 166.1274 -230557.4311 7890.1127 95.0379 0.0000 33090.3341 -157566.0998 190.1706 -190656.4338 -157341.0880 190.5815 -92.5920 -58.5710 747438.6210 26.0311 25.6793 PRESSURE: 81600 -58.4748 43.696 115.434 98.2248 330.867 33.0121 38.7174 58.9142 -87.744 GPRESSURE: 81600 -42.6074 97.0144 69.9472 80.3682 396.559 39.9559 101.64 74.967 -83.4599 PRESSAVG: 81600 -82.8233 -29.3943 120.927 32.4602 61.157 24.5235 41.262 25.1445 -30.4046 GPRESSAVG: 81600 -80.7728 -19.5092 112.978 26.2877 64.4574 16.1143 43.7409 35.3566 -35.4618 TIMING: 81600 CPU: 488.233, 0.00568454/step Wall: 488.233, 0.00568453/step, 0 hours remaining, 245.234375 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: 81600 2642.8720 14804.6360 14204.1019 184.2092 -230618.1512 7859.4328 90.9419 0.0000 33224.4323 -157607.5252 190.9413 -190831.9576 -157379.3494 190.9360 61.5494 90.1639 747214.0414 -17.3570 -17.2591 TCL: Setting parameter langevintemp to 195 TCL: Setting parameter langevinpistontemp to 195 TCL: Running for 600 steps PRESSURE: 81600 -57.9611 43.292 115.897 97.821 328.538 33.3841 39.1815 59.2861 -89.1007 GPRESSURE: 81600 -43.2913 96.9417 69.5735 80.2956 396.889 39.9858 101.267 74.9967 -83.5335 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 81600 2642.8720 14804.6360 14204.1019 184.2092 -230618.1509 7859.4327 90.9419 0.0000 33223.5669 -157608.3905 190.9363 -190831.9574 -157378.1941 190.9363 60.4920 90.0214 747214.0414 60.4920 90.0214 PRESSURE: 81640 57.9029 -13.7219 -141.87 22.2229 44.4587 -147.344 -134.997 -91.0016 97.8067 GPRESSURE: 81640 101.683 -27.1341 -158.324 11.778 89.3683 -70.7075 -152.219 -55.1751 116.231 PRESSAVG: 81640 -79.5555 43.4567 -2.95101 86.1779 28.8629 -114.57 -38.5941 -67.6376 1.84025 GPRESSAVG: 81640 -79.1676 40.5032 12.3586 84.3945 28.4201 -109.014 -48.9611 -70.3329 1.39738 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81640 CPU: 488.475, 0.00574761/step Wall: 488.475, 0.0057476/step, 0.000894072 hours remaining, 245.234375 MB of memory in use. ENERGY: 81640 2656.3790 14771.6951 14235.2291 176.9751 -230554.8270 7795.5029 95.5955 0.0000 33289.5886 -157533.8618 191.3157 -190823.4504 -157293.3803 191.1115 66.7228 102.4273 746716.9622 -16.2841 -16.4501 PRESSURE: 81680 -159.026 -127.509 -27.4055 -138.585 -9.74926 -5.54836 3.57493 19.2446 -103.499 GPRESSURE: 81680 -147.925 -110.15 -66.0028 -93.1732 54.7204 37.0005 24.7734 43.0517 -88.5728 PRESSAVG: 81680 -20.9856 77.2726 -9.08542 97.2261 -31.5668 -53.6168 12.0677 -10.5276 39.4196 GPRESSAVG: 81680 -22.2971 91.0503 -20.7953 97.6096 -30.9552 -55.7673 16.4334 -8.26914 40.6757 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81680 CPU: 488.706, 0.0057641/step Wall: 488.706, 0.0057641/step, 0.000832592 hours remaining, 245.234375 MB of memory in use. ENERGY: 81680 2686.7770 14637.2321 14284.0210 171.8120 -230617.6024 8007.8464 98.9652 0.0000 33228.2792 -157502.6694 190.9634 -190730.9486 -157269.3471 190.9324 -90.7583 -60.5926 747138.4913 -4.3776 -4.1922 PRESSURE: 81720 -304.407 5.7618 -72.0143 -59.8374 -127.166 227.12 -9.30097 252.346 205.591 GPRESSURE: 81720 -282.905 -3.20588 -24.4988 -88.1395 -74.3392 255.359 47.423 232.481 222.708 PRESSAVG: 81720 -104.056 -39.5777 -45.6105 -84.1808 84.148 30.9749 7.60829 45.1319 -13.071 GPRESSAVG: 81720 -101.926 -55.2178 -45.6563 -80.6141 82.7274 39.9089 13.0031 42.367 -13.6418 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81720 CPU: 488.935, 0.00572961/step Wall: 488.935, 0.00572961/step, 0.000763948 hours remaining, 245.273438 MB of memory in use. ENERGY: 81720 2667.8920 14816.4509 14222.5554 179.8723 -230586.0874 7914.0960 97.3126 0.0000 33332.8967 -157355.0114 191.5646 -190687.9081 -157119.4735 190.9369 -75.3273 -44.8455 747287.7166 -10.9929 -10.9467 PRESSURE: 81760 -214.255 13.7479 -101.219 -61.76 -201.056 53.1849 -61.4131 53.5652 19.3314 GPRESSURE: 81760 -158.547 49.9841 -123.51 11.2371 -145.766 64.285 -103.27 69.187 5.55598 PRESSAVG: 81760 59.0114 96.1 -59.3846 14.9483 -52.9626 14.7906 -16.7745 33.9092 1.58469 GPRESSAVG: 81760 57.5444 109.808 -62.5378 11.9565 -50.8961 11.8149 -22.529 30.583 0.56271 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81760 CPU: 489.164, 0.00572531/step Wall: 489.164, 0.00572531/step, 0.00069976 hours remaining, 245.273438 MB of memory in use. ENERGY: 81760 2729.5189 14777.4439 14250.6126 175.4764 -230874.4497 8178.2476 100.0679 0.0000 33371.1856 -157291.8969 191.7847 -190663.0825 -157055.9566 191.4802 -131.9932 -99.5857 747215.6920 2.5445 2.4037 PRESSURE: 81800 -270.255 91.0785 -101.28 59.3398 -70.823 36.4824 -61.1746 48.4428 -349.557 GPRESSURE: 81800 -198.905 27.0807 -100.966 96.1889 -33.94 62.1956 -80.7208 -4.34915 -360.973 PRESSAVG: 81800 -108.844 83.3682 -95.3018 26.7175 51.6229 48.9596 -47.0393 58.1704 33.7428 GPRESSAVG: 81800 -105.67 72.8117 -91.2861 26.8345 52.7466 49.2852 -43.2108 70.4621 29.2697 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81800 CPU: 489.395, 0.0057743/step Wall: 489.395, 0.0057743/step, 0.000641589 hours remaining, 245.273438 MB of memory in use. ENERGY: 81800 2691.5951 14840.5074 14248.4226 177.9021 -230390.0789 7767.0062 95.7041 0.0000 33276.9267 -157292.0147 191.2430 -190568.9415 -157053.2028 191.8319 -230.2116 -197.9392 747644.0485 -7.8263 -7.8845 PRESSURE: 81840 256.871 -151.653 -43.711 -145.989 58.6748 -291.008 14.7443 -256.521 -159.956 GPRESSURE: 81840 218.534 -71.215 -116.935 -189.37 79.7062 -297.299 93.8385 -158.499 -65.2404 PRESSAVG: 81840 31.4287 -14.7872 -32.9541 -30.1574 22.1189 -105.556 10.475 -87.8919 -38.5642 GPRESSAVG: 81840 29.6071 -13.3405 -32.4916 -21.481 18.7386 -109.192 9.88408 -96.1076 -32.7713 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81840 CPU: 489.626, 0.00578198/step Wall: 489.626, 0.00578198/step, 0.000578198 hours remaining, 245.273438 MB of memory in use. ENERGY: 81840 2671.5159 14743.5259 14303.3074 177.0522 -230708.9908 8073.9876 98.8234 0.0000 33363.2602 -157277.5181 191.7391 -190640.7783 -157047.6777 191.4005 51.8632 77.6666 746482.0088 4.9945 5.1915 PRESSURE: 81880 -315.445 -167.339 -71.5779 -116.297 -297.522 -133.921 3.2062 -148.621 82.3635 GPRESSURE: 81880 -234.355 -83.8283 -11.8617 -84.1416 -265.895 -22.5313 7.06734 -83.5564 78.2255 PRESSAVG: 81880 -70.7986 -123.205 -40.3537 -94.647 66.5489 -102.722 28.6784 -85.0133 17.121 GPRESSAVG: 81880 -68.6452 -124.275 -36.0653 -100.097 73.5703 -100.837 23.7798 -81.7746 8.17138 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81880 CPU: 489.857, 0.00576452/step Wall: 489.857, 0.00576451/step, 0.000512401 hours remaining, 245.273438 MB of memory in use. ENERGY: 81880 2734.4725 14769.7187 14229.3181 187.6491 -230300.6834 7727.0481 97.2926 0.0000 33253.6960 -157301.4883 191.1094 -190555.1842 -157065.0338 191.2644 -176.8678 -140.6749 748095.0712 4.2905 4.3655 PRESSURE: 81920 75.4647 69.7881 80.9215 151.511 176.643 -116.943 95.7997 -122.549 106.941 GPRESSURE: 81920 79.3398 -1.293 42.3654 114.258 215.905 -144.168 46.1498 -92.5973 173.82 PRESSAVG: 81920 -46.4485 -117.336 -74.1837 -47.3946 -17.6586 -122.893 -18.22 -138.498 -15.738 GPRESSAVG: 81920 -50.9373 -113.853 -69.7328 -48.5288 -19.638 -122.342 -14.9112 -135.145 -8.07865 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81920 CPU: 490.086, 0.00571986/step Wall: 490.086, 0.00571987/step, 0.000444878 hours remaining, 245.273438 MB of memory in use. ENERGY: 81920 2700.1426 14826.3899 14235.5699 164.2042 -230808.4987 8229.0058 102.6569 0.0000 33231.4831 -157319.0463 190.9818 -190550.5293 -157083.9782 191.1647 119.6828 156.3549 747102.5203 -26.6150 -26.2180 PRESSURE: 81960 33.3991 -71.2516 -2.65865 -21.8078 -54.1129 -310.352 -31.3613 -305.69 -228.809 GPRESSURE: 81960 45.3051 5.71993 11.8519 -6.68292 -60.3149 -241.871 94.7342 -351.582 -127.386 PRESSAVG: 81960 -11.9137 43.7331 -4.09622 111.251 117.434 -119.418 -12.952 -118.427 26.1525 GPRESSAVG: 81960 -8.77674 38.8762 -9.55594 113.282 116.175 -117.226 -13.7027 -128.054 24.1526 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81960 CPU: 490.315, 0.00573008/step Wall: 490.315, 0.00573008/step, 0.000382005 hours remaining, 245.273438 MB of memory in use. ENERGY: 81960 2686.3499 14743.5965 14248.9686 171.1831 -230652.2712 8004.0521 103.9353 0.0000 33379.3969 -157314.7887 191.8319 -190694.1857 -157077.4741 192.0537 -83.1742 -47.4653 747444.5163 43.8910 43.8503 PRESSURE: 82000 75.0422 -30.6941 -52.3825 -8.12935 -14.8538 83.0052 -94.0004 130.155 293.782 GPRESSURE: 82000 111.188 -6.70557 -85.4149 0.455473 37.1214 63.4261 -197.346 198.886 299.293 PRESSAVG: 82000 -23.0812 -6.1474 -68.8934 24.2013 -13.2458 -16.0615 -106.852 10.2518 -5.27324 GPRESSAVG: 82000 -23.3355 -5.26897 -73.4789 26.3548 -12.4488 -18.4119 -111.026 13.4871 -6.03782 TIMING: 82000 CPU: 490.546, 0.00578409/step Wall: 490.546, 0.00578409/step, 0.000321338 hours remaining, 245.273438 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: 82000 2710.8261 14767.5680 14232.2070 189.3203 -230948.7951 8249.8393 99.7344 0.0000 33430.4775 -157268.8225 192.1254 -190699.3000 -157034.9475 191.5497 117.9901 149.2009 746609.7785 -13.8667 -13.9407 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 82000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 82000 WRITING COORDINATES TO RESTART FILE AT STEP 82000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 82000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 82040 -119.57 -33.7219 250.258 -64.5775 171.026 -5.66337 185.611 86.5205 -455.004 GPRESSURE: 82040 -149.777 -64.3075 257.269 -8.11373 255.674 -9.00657 168.633 124.874 -400.202 PRESSAVG: 82040 -20.7037 100.128 28.4722 101.837 26.3481 13.0662 -27.9023 74.7931 19.0171 GPRESSAVG: 82040 -25.6357 98.731 37.6219 92.5723 26.6503 5.56923 -29.2769 81.2429 23.7614 TIMING: 82040 CPU: 490.835, 0.00720796/step Wall: 490.835, 0.00720796/step, 0.000320354 hours remaining, 245.273438 MB of memory in use. ENERGY: 82040 2739.7640 14750.4747 14292.6012 166.3039 -230691.4261 8070.3302 95.6391 0.0000 33265.8760 -157310.4369 191.1794 -190576.3130 -157084.7117 191.7605 -134.5162 -98.1016 747123.0474 8.2205 8.2587 PRESSURE: 82080 -75.4533 70.9806 -48.3272 24.6507 81.1714 -137.134 -43.4254 0.380218 -319.761 GPRESSURE: 82080 -2.07456 77.5397 -13.3387 16.0762 66.6604 -169.274 14.2084 -50.4268 -291.371 PRESSAVG: 82080 -132.095 12.3521 78.508 -26.9542 139.156 -70.7753 48.2389 53.3869 22.132 GPRESSAVG: 82080 -127.826 15.2756 69.1866 -19.154 136.028 -66.5177 54.0242 50.3082 20.0176 TIMING: 82080 CPU: 491.064, 0.00574596/step Wall: 491.064, 0.00574597/step, 0.000191532 hours remaining, 245.273438 MB of memory in use. ENERGY: 82080 2709.7895 14792.4098 14249.2021 172.6261 -230630.6580 8000.8550 92.7460 0.0000 33302.0299 -157310.9996 191.3872 -190613.0295 -157073.3295 191.4796 -104.6810 -75.5949 745792.7979 9.7309 9.4064 PRESSURE: 82120 -3.51285 52.5865 209.854 4.85305 88.0615 -159.253 256.552 -68.5899 -132.009 GPRESSURE: 82120 -60.271 80.5742 167.743 -70.5569 210.003 -122.082 107.96 -197.59 -103.883 PRESSAVG: 82120 -43.1769 46.4925 71.6526 -8.33295 36.5667 -127.557 103.63 -9.46471 -51.6263 GPRESSAVG: 82120 -43.6534 42.7381 69.8409 -15.2032 38.9767 -125.036 107.823 -19.5962 -53.3211 TIMING: 82120 CPU: 491.295, 0.00576856/step Wall: 491.295, 0.00576856/step, 0.00012819 hours remaining, 245.234375 MB of memory in use. ENERGY: 82120 2695.7903 14803.5943 14244.1937 165.0197 -230595.7466 8001.5871 102.0719 0.0000 33314.6288 -157268.8606 191.4596 -190583.4894 -157040.9034 191.9406 -15.8201 15.2827 745814.7280 -19.4122 -19.3326 PRESSURE: 82160 -131.602 -67.3807 56.198 -68.1942 171.06 7.61293 86.4402 36.8618 361.63 GPRESSURE: 82160 26.4193 3.75445 35.9486 -67.3534 106.793 -94.5743 109.317 171.202 368.065 PRESSAVG: 82160 -159.078 33.2266 -22.465 11.2862 25.7548 -60.6155 22.2931 -0.492476 5.87014 GPRESSAVG: 82160 -154.331 41.2464 -18.7692 20.0958 22.9454 -61.8566 14.6403 11.7145 4.75966 TIMING: 82160 CPU: 491.525, 0.00574816/step Wall: 491.525, 0.00574816/step, 6.38684e-05 hours remaining, 245.234375 MB of memory in use. ENERGY: 82160 2698.8679 14784.4719 14227.3404 154.7062 -230363.3405 7899.3906 92.7323 0.0000 33329.3265 -157176.5047 191.5441 -190505.8312 -156938.5851 191.4317 133.6960 167.0922 746435.6724 -42.4844 -42.2088 PRESSURE: 82200 293.687 250.195 183.786 273.975 153.767 -35.1695 170.658 -71.9099 210.185 GPRESSURE: 82200 191.517 105.668 75.1735 205.75 279.271 -52.4057 168.318 22.8206 280.192 PRESSAVG: 82200 -14.2572 59.9673 -40.5119 72.0518 50.7387 -23.6104 -31.8003 -24.4902 51.2395 GPRESSAVG: 82200 -21.49 50.5729 -41.3395 65.9948 53.2012 -28.3525 -30.244 -23.9403 56.1566 TIMING: 82200 CPU: 491.752, 0.00566115/step Wall: 491.752, 0.00566115/step, 0 hours remaining, 245.234375 MB of memory in use. ENERGY: 82200 2710.2489 14725.5639 14233.2275 161.7644 -230742.4874 8188.2556 91.6403 0.0000 33498.0240 -157133.7627 192.5136 -190631.7867 -156896.6125 191.8313 219.2127 250.3267 745311.6408 29.2403 29.2893 TCL: Setting parameter langevintemp to 196 TCL: Setting parameter langevinpistontemp to 196 TCL: Running for 600 steps PRESSURE: 82200 294.237 249.69 186.177 273.47 152.792 -34.8338 173.049 -71.574 210.121 GPRESSURE: 82200 191.541 105.504 75.4139 205.586 279.13 -52.5856 168.558 22.641 280.712 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 82200 2710.2489 14725.5639 14233.2275 161.7644 -230742.4873 8188.2555 91.6403 0.0000 33497.1750 -157134.6117 192.5087 -190631.7867 -156900.1011 192.5087 219.0496 250.4610 745311.6408 219.0496 250.4610 PRESSURE: 82240 131.562 29.0569 -71.8983 59.574 99.7247 -201.291 -71.8549 -284.319 56.5357 GPRESSURE: 82240 251.983 135.617 -78.9018 133.152 94.9918 -96.5655 -94.1437 -392.753 45.8844 PRESSAVG: 82240 -145.547 6.27825 56.0975 34.2497 24.832 -23.4238 40.1601 -96.2536 -68.5323 GPRESSAVG: 82240 -135.201 9.16726 50.7134 37.2536 20.6889 -22.679 43.1203 -98.2628 -74.3221 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 82240 CPU: 491.995, 0.00575943/step Wall: 491.995, 0.00575943/step, 0.000895911 hours remaining, 245.234375 MB of memory in use. ENERGY: 82240 2715.9109 14819.6291 14263.6811 160.7509 -230633.7942 8074.2610 97.0492 0.0000 33379.9518 -157122.5602 191.8350 -190502.5120 -156883.4530 191.8975 95.9409 130.9530 746480.9107 -63.0824 -62.9447 PRESSURE: 82280 88.9423 117.799 47.7031 151.201 166.143 43.0288 74.1331 -47.2927 317.459 GPRESSURE: 82280 41.2798 56.5066 80.7801 106.361 307.389 86.0382 4.55821 -116.357 309.781 PRESSAVG: 82280 6.65789 -25.1255 -20.3287 11.1126 53.608 57.8783 -1.27496 -23.5997 -1.71525 GPRESSAVG: 82280 0.213837 -28.2479 -9.38223 9.53707 58.8099 60.3663 2.49614 -29.6508 -1.55826 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 82280 CPU: 492.225, 0.00576093/step Wall: 492.225, 0.00576093/step, 0.000832135 hours remaining, 245.195312 MB of memory in use. ENERGY: 82280 2657.3218 14770.2401 14221.2449 178.1901 -230502.6087 8076.6784 100.0958 0.0000 33377.6409 -157121.1967 191.8218 -190498.8376 -156880.7298 191.9299 190.8482 219.4833 747353.7520 19.5169 19.1552 PRESSURE: 82320 -124.926 0.594606 -153.995 14.3389 353.78 23.5825 -131.073 -70.4439 286.368 GPRESSURE: 82320 62.6186 4.38187 -50.6342 121.732 254.025 -9.87393 -95.0464 75.9634 298.183 PRESSAVG: 82320 -71.0562 45.3182 23.335 69.9775 -20.1059 21.1988 42.9524 -75.5055 21.6682 GPRESSAVG: 82320 -63.9405 49.892 26.2437 74.9102 -24.7646 24.6899 28.6004 -73.8281 19.216 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 82320 CPU: 492.455, 0.00576026/step Wall: 492.455, 0.00576026/step, 0.000768035 hours remaining, 245.195312 MB of memory in use. ENERGY: 82320 2697.1455 14738.0575 14234.6365 166.5156 -230621.3219 8191.1308 92.5897 0.0000 33429.7025 -157071.5439 192.1210 -190501.2464 -156839.6792 191.9401 171.7405 204.9422 746953.3645 -23.1646 -23.1631 PRESSURE: 82360 58.8205 71.7299 177.462 66.6676 44.7099 49.1815 202.072 -3.59251 297.624 GPRESSURE: 82360 -32.8927 -11.2445 159.841 47.4797 174.158 67.7207 144.662 -56.7734 346.292 PRESSAVG: 82360 -90.3599 52.6789 5.8787 54.1602 141.369 28.2503 31.0522 -41.8025 -17.5622 GPRESSAVG: 82360 -96.5522 50.7091 -6.7285 56.4376 142.659 26.2857 42.3261 -38.9332 -11.2424 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 82360 CPU: 492.69, 0.00585178/step Wall: 492.69, 0.00585178/step, 0.000715218 hours remaining, 245.195312 MB of memory in use. ENERGY: 82360 2697.9561 14897.9274 14236.4713 165.9789 -230676.3330 8088.2923 88.9998 0.0000 33471.2664 -157029.4409 192.3598 -190500.7073 -156799.1558 191.9784 133.7183 162.5191 746986.2617 11.1489 11.6215 PRESSURE: 82400 -127.448 77.1854 123.675 92.1446 51.9094 -81.1966 133.293 -114.149 -149.833 GPRESSURE: 82400 -69.9289 131.144 132.469 44.8265 84.0957 -40.4974 75.4167 -100.769 -141.912 PRESSAVG: 82400 12.4549 5.84658 2.51939 8.46501 13.0894 42.92 16.3113 0.571285 -9.48908 GPRESSAVG: 82400 10.8443 9.90249 5.86045 -0.021956 13.8823 45.5013 9.86127 1.72497 -9.2659 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 82400 CPU: 492.92, 0.00575646/step Wall: 492.92, 0.00575645/step, 0.000639606 hours remaining, 245.195312 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: 82400 2760.1219 14853.1334 14235.1257 181.3556 -230634.7252 8086.4713 84.1646 0.0000 33470.0466 -156964.3062 192.3528 -190434.3528 -156727.1007 192.4140 -75.1238 -42.5817 747576.5250 5.3518 5.1536 PRESSURE: 82440 -390.355 10.7029 -88.3175 22.4628 63.7944 177.554 -83.6136 168.229 -422.721 GPRESSURE: 82440 -346.177 -22.6528 -81.5113 97.0175 102.846 158.281 -86.1896 135.404 -400.423 PRESSAVG: 82440 -127.438 63.5083 4.35937 77.0515 109.344 82.9515 16.2195 57.0369 1.00909 GPRESSAVG: 82440 -126.909 66.8278 3.67891 78.3459 109.602 82.0481 24.1033 46.6545 0.234726 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 82440 CPU: 493.149, 0.00574249/step Wall: 493.149, 0.0057425/step, 0.00057425 hours remaining, 245.195312 MB of memory in use. ENERGY: 82440 2698.4586 14809.9052 14235.1623 162.2830 -230288.8233 7859.8011 89.9652 0.0000 33464.5254 -156968.7225 192.3211 -190433.2479 -156732.4346 192.4997 -249.7605 -214.5844 747416.8116 -5.6951 -5.6907 PRESSURE: 82480 -193.53 -20.6341 170.565 -7.48206 168.791 -107.023 180.549 -69.9929 303.778 GPRESSURE: 82480 -123.374 -1.90122 148.285 -34.6158 193.521 -116.258 152.363 -51.5571 308.526 PRESSAVG: 82480 -116.147 73.5792 -48.2757 87.6846 80.2154 114.88 -41.0252 124.124 21.686 GPRESSAVG: 82480 -115.849 75.1674 -44.645 81.3794 80.5266 111.789 -46.3078 131.686 20.7332 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 82480 CPU: 493.379, 0.00573397/step Wall: 493.379, 0.00573397/step, 0.000509686 hours remaining, 245.195312 MB of memory in use. ENERGY: 82480 2725.1222 14888.7012 14254.8424 164.0021 -230663.8273 8084.1457 94.0596 0.0000 33493.4288 -156959.5254 192.4872 -190452.9542 -156725.7053 192.0781 93.0130 126.2244 746214.0680 -4.7484 -4.8632 PRESSURE: 82520 284.054 44.6076 88.6879 75.1379 224.892 -105.338 72.7348 11.3796 189.836 GPRESSURE: 82520 326.842 -12.7346 79.594 121.119 286.155 -196.102 72.4265 20.9829 176.271 PRESSAVG: 82520 -61.4573 84.7421 106.546 106.009 40.6069 -140.631 99.6867 -62.7488 26.4789 GPRESSAVG: 82520 -59.7219 67.6154 112.113 121.923 39.6937 -139.405 92.2528 -57.1481 25.5829 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 82520 CPU: 493.609, 0.00575832/step Wall: 493.609, 0.00575832/step, 0.000447869 hours remaining, 245.195312 MB of memory in use. ENERGY: 82520 2690.5480 14765.9535 14283.6255 163.0448 -230916.2618 8473.8777 95.1150 0.0000 33572.2987 -156871.7987 192.9405 -190444.0974 -156634.6296 192.2490 232.9275 263.0893 745953.2568 1.8762 1.8516 PRESSURE: 82560 172.01 39.7521 19.2318 81.5495 212.479 -192.944 -10.3948 -116.282 -91.5082 GPRESSURE: 82560 237.542 -28.1182 17.8261 18.2619 193.441 -151.019 -17.4272 -152.63 -37.0896 PRESSAVG: 82560 -66.5669 -43.9686 -4.55007 -4.71298 57.6995 -109.787 -20.7244 -10.2938 -25.3268 GPRESSAVG: 82560 -67.1083 -39.9934 -9.42806 -12.0817 62.3865 -108.437 -15.014 -22.084 -30.1214 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 82560 CPU: 493.838, 0.00571469/step Wall: 493.838, 0.00571468/step, 0.000380979 hours remaining, 245.234375 MB of memory in use. ENERGY: 82560 2695.6509 14857.0738 14253.1169 167.5588 -230744.8936 8244.7281 101.9382 0.0000 33580.9901 -156843.8367 192.9904 -190424.8268 -156607.1095 192.7387 97.6605 131.2978 746506.2488 -11.3981 -11.6144 PRESSURE: 82600 175.666 -148.83 21.0421 -160.678 349.146 -127.668 46.2452 -2.81372 -145.846 GPRESSURE: 82600 208.142 -149.258 -57.7045 -46.289 399.391 -106.948 123.308 2.40965 -140.402 PRESSAVG: 82600 -110.448 -44.7732 20.4231 -24.9832 14.3937 -87.7826 19.7577 1.17463 27.9415 GPRESSAVG: 82600 -109.957 -32.1591 16.396 -25.1329 10.4787 -81.8439 24.0234 -5.95187 31.9234 TIMING: 82600 CPU: 494.064, 0.00565249/step Wall: 494.064, 0.0056525/step, 0.000314028 hours remaining, 245.273438 MB of memory in use. ENERGY: 82600 2711.7712 14868.9844 14291.4146 173.6876 -230523.1744 8055.2950 95.3866 0.0000 33506.7577 -156819.8774 192.5638 -190326.6351 -156587.0843 192.6343 126.3219 155.7102 746695.2796 -22.7044 -22.5182 PRESSURE: 82640 -319.469 87.094 -104.422 71.562 111.593 33.9682 -105.923 180.792 -112.842 GPRESSURE: 82640 -255.678 -36.9512 -102.714 43.9135 94.6556 -5.74821 -165.144 147.045 -77.3159 PRESSAVG: 82640 -143.941 65.5895 -21.9027 40.524 178.959 -117.039 -0.193053 15.987 -15.5148 GPRESSAVG: 82640 -146.303 58.4931 -19.761 37.9085 182.029 -125.308 -1.02747 30.2672 -16.8676 TIMING: 82640 CPU: 494.291, 0.00567479/step Wall: 494.291, 0.00567478/step, 0.000252212 hours remaining, 245.273438 MB of memory in use. ENERGY: 82640 2706.4287 14748.0530 14260.5541 175.2191 -230129.0299 7844.1574 89.9014 0.0000 33510.8526 -156793.8636 192.5873 -190304.7162 -156557.4675 192.6090 -106.9061 -79.4462 747128.5813 6.5010 6.2861 PRESSURE: 82680 -182.4 -157.608 -44.9003 -179.32 87.8271 129.477 -62.5467 247.935 -25.4247 GPRESSURE: 82680 -89.9933 -135.626 -93.0911 -101.186 81.8653 168.382 15.1382 167.989 -18.8682 PRESSAVG: 82680 -79.4157 -44.0483 -38.5596 -61.8883 -7.89805 11.0742 -52.1071 142.611 24.3443 GPRESSAVG: 82680 -79.5657 -42.8291 -43.066 -62.9115 -11.8669 16.6962 -48.5052 138.074 29.6568 TIMING: 82680 CPU: 494.519, 0.00570835/step Wall: 494.519, 0.00570836/step, 0.000190279 hours remaining, 245.234375 MB of memory in use. ENERGY: 82680 2749.0900 14874.2947 14262.4561 172.1187 -230260.7800 7867.5250 94.8107 0.0000 33475.4926 -156764.9922 192.3841 -190240.4848 -156529.4076 192.3429 -39.9993 -8.9987 746661.3948 -20.9898 -20.5919 PRESSURE: 82720 -318.48 -167.151 168.767 -164.411 63.5282 -24.9801 138.697 20.6279 -155.025 GPRESSURE: 82720 -288.371 -183.866 134.987 -158.416 77.5723 -133.242 156.665 -26.8154 -117.474 PRESSAVG: 82720 -77.6278 -0.948372 70.5383 -14.382 157.825 27.1878 38.7217 113.712 50.0364 GPRESSAVG: 82720 -76.4892 -7.33264 72.951 -2.0526 165.173 25.0879 32.4167 113.66 41.0515 TIMING: 82720 CPU: 494.745, 0.00565242/step Wall: 494.745, 0.00565241/step, 0.000125609 hours remaining, 245.238281 MB of memory in use. ENERGY: 82720 2726.3649 14796.2876 14231.7564 166.1468 -230416.0141 7958.1891 94.2849 0.0000 33741.9723 -156701.0121 193.9156 -190442.9844 -156457.2585 193.1507 -136.6589 -109.4240 746412.8009 43.4111 43.2451 PRESSURE: 82760 -360.862 206.426 38.2702 210.783 -93.4453 32.1881 35.9898 42.4474 -45.3759 GPRESSURE: 82760 -341.942 200.576 53.878 198.16 -23.4837 66.2032 -51.853 87.3173 -36.2862 PRESSAVG: 82760 -101.131 37.0313 59.575 46.4049 69.1351 87.9157 43.2882 119.378 11.3833 GPRESSAVG: 82760 -97.7016 53.6707 65.0637 29.8837 63.7294 84.6026 41.3904 121.632 13.3189 TIMING: 82760 CPU: 494.974, 0.00571435/step Wall: 494.974, 0.00571436/step, 6.34928e-05 hours remaining, 245.238281 MB of memory in use. ENERGY: 82760 2755.9572 14849.9053 14205.4981 174.1168 -229987.9786 7661.3507 97.6792 0.0000 33606.0174 -156637.4540 193.1342 -190243.4714 -156399.7226 193.2140 -166.5610 -133.9041 746727.0866 -6.8708 -6.8844 PRESSURE: 82800 -230.512 151.107 -79.9755 130.092 -107.773 35.9369 -49.2743 4.86694 -206.381 GPRESSURE: 82800 -190.985 177.406 -115.73 139.269 -109.613 94.1976 -8.21084 42.1562 -154.505 PRESSAVG: 82800 -79.8177 122.504 -53.2664 110.98 136.303 15.6887 -43.381 -1.12743 50.0725 GPRESSAVG: 82800 -82.2887 108.322 -59.2394 121.473 130.329 14.0872 -32.3309 7.04413 58.8403 TIMING: 82800 CPU: 495.2, 0.00564195/step Wall: 495.2, 0.00564195/step, 0 hours remaining, 245.238281 MB of memory 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 2740.0089 14866.9890 14257.0719 173.2665 -230159.2358 7775.1481 96.7454 0.0000 33635.9880 -156614.0179 193.3065 -190250.0058 -156373.9183 193.3127 -181.5557 -151.7009 746530.0967 35.5191 35.6269 TCL: Setting parameter langevintemp to 197 TCL: Setting parameter langevinpistontemp to 197 TCL: Running for 600 steps PRESSURE: 82800 -232.118 150.276 -79.6672 129.261 -107.867 34.53 -48.9662 3.45963 -206.634 GPRESSURE: 82800 -190.184 177.656 -115.78 139.518 -109.711 94.0441 -8.26147 42.0023 -154.702 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 82800 2740.0089 14866.9890 14257.0719 173.2665 -230159.2360 7775.1481 96.7454 0.0000 33635.1228 -156614.8833 193.3015 -190250.0061 -156377.4222 193.3015 -182.2066 -151.5326 746530.0967 -182.2066 -151.5326 PRESSURE: 82840 65.4182 19.2568 -188.05 47.8156 208.995 26.4995 -166.582 11.0256 -331.159 GPRESSURE: 82840 81.2631 -26.7261 -160.422 -4.71494 251.937 46.462 -79.1981 -76.3866 -295.974 PRESSAVG: 82840 -88.3163 16.3793 14.6482 15.8431 64.5074 36.859 46.771 9.80782 17.5992 GPRESSAVG: 82840 -84.782 17.3113 18.4979 12.1275 65.2015 44.4786 38.7134 5.61516 13.5262 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 82840 CPU: 495.442, 0.00574905/step Wall: 495.442, 0.00574905/step, 0.000894296 hours remaining, 245.238281 MB of memory in use. ENERGY: 82840 2765.3117 14774.7084 14220.4132 169.8822 -230265.7671 7907.5195 94.1216 0.0000 33723.6213 -156610.1890 193.8101 -190333.8103 -156367.3653 193.3306 -18.9155 12.4085 745680.6876 -2.0699 -2.0181 PRESSURE: 82880 -246.471 -169.427 313.674 -106.764 -81.3095 18.3446 308.439 -8.96354 324.198 GPRESSURE: 82880 -185.031 -74.233 289.681 -100.616 -29.3667 33.219 195.988 -38.7349 309.369 PRESSAVG: 82880 -106.812 -60.5781 93.4399 -14.167 27.7594 65.2347 101.464 39.2371 -23.2117 GPRESSAVG: 82880 -107.063 -59.1717 91.3597 -12.103 37.2475 65.6858 98.2476 27.4173 -31.4768 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 82880 CPU: 495.673, 0.00576284/step Wall: 495.673, 0.00576284/step, 0.000832411 hours remaining, 245.242188 MB of memory in use. ENERGY: 82880 2713.3355 14762.2096 14189.1947 179.9755 -230309.5601 7894.6165 96.4865 0.0000 33828.5184 -156645.2233 194.4130 -190473.7418 -156402.6913 193.5817 -1.1944 31.6572 746216.9327 -34.0880 -33.7640 PRESSURE: 82920 -94.2296 207.943 -42.0946 269.685 17.8909 117.09 -92.3512 78.3508 -12.8109 GPRESSURE: 82920 -43.9658 155.852 16.3998 154.869 44.9316 89.5413 -9.84423 81.6299 3.98029 PRESSAVG: 82920 -94.2267 -4.49673 47.3759 66.9718 161.445 28.4976 27.2986 -6.64481 9.66378 GPRESSAVG: 82920 -97.4608 -1.45748 49.9922 63.6222 151.936 24.8963 34.717 -0.536899 20.471 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 82920 CPU: 495.904, 0.00579104/step Wall: 495.904, 0.00579104/step, 0.000772139 hours remaining, 245.242188 MB of memory in use. ENERGY: 82920 2692.7863 14912.7251 14250.8637 183.1750 -230086.3169 7775.0946 95.0959 0.0000 33604.5497 -156572.0265 193.1258 -190176.5762 -156329.2217 193.1566 -29.7166 1.6487 747170.5536 25.6275 24.9819 PRESSURE: 82960 -165.835 -26.9221 68.3643 5.7994 -87.2388 120.146 -14.5936 139.985 7.94254 GPRESSURE: 82960 -101.569 -3.85022 75.9672 6.47964 -16.7004 135.055 42.9807 201.103 -28.2593 PRESSAVG: 82960 -73.4227 -6.18613 4.1196 41.108 103.116 -0.050649 -67.7927 -9.23382 -20.8357 GPRESSAVG: 82960 -70.7289 -7.74469 6.9233 40.2995 104.126 -2.15444 -76.0023 3.23422 -24.2128 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 82960 CPU: 496.136, 0.00578203/step Wall: 496.136, 0.00578203/step, 0.000706693 hours remaining, 245.242188 MB of memory in use. ENERGY: 82960 2754.8365 14814.1630 14214.8419 174.7233 -229922.4072 7748.7828 96.0611 0.0000 33686.1940 -156432.8048 193.5950 -190118.9987 -156201.6034 193.3353 -81.7103 -48.8429 747172.5345 2.9526 3.0616 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 83000 WRITING COORDINATES TO RESTART FILE AT STEP 83000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 83000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 83000 -181.531 -14.7996 210.324 -15.2877 461.914 -70.4151 125.371 -55.424 -26.8405 GPRESSURE: 83000 -103.711 19.0246 177.924 11.8711 424.98 -12.9278 47.3347 -82.8622 20.1496 PRESSAVG: 83000 -97.0551 25.274 101.692 38.9649 59.7053 -2.11187 6.66908 30.6039 -11.9558 GPRESSAVG: 83000 -101.43 25.9048 98.4687 47.1028 62.3878 -0.908492 18.8279 18.9586 -11.8726 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 83000 CPU: 496.455, 0.00798812/step Wall: 496.455, 0.00798812/step, 0.000887569 hours remaining, 245.367188 MB of memory in use. ENERGY: 83000 2748.8266 14957.6118 14270.7304 172.9109 -230202.7594 7917.5032 96.7897 0.0000 33627.3688 -156411.0179 193.2570 -190038.3867 -156174.7770 193.3996 84.5139 113.8062 746257.7905 -16.4352 -16.9715 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83000 PRESSURE: 83040 -248.632 179.544 -97.6304 169.766 -15.7336 56.9076 -134.139 73.1848 275.542 GPRESSURE: 83040 -193.083 182.613 -37.4013 57.0992 55.1728 61.8969 -250.202 34.7951 258.668 PRESSAVG: 83040 -35.0218 38.3453 -47.9626 29.2353 52.6116 53.4101 -102.011 58.0369 -13.4103 GPRESSAVG: 83040 -30.6212 31.7404 -48.4149 26.5726 52.6952 57.4561 -111.257 53.749 -15.6861 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 83040 CPU: 496.686, 0.00576385/step Wall: 496.686, 0.00576384/step, 0.000576384 hours remaining, 245.367188 MB of memory in use. ENERGY: 83040 2730.8993 14835.4940 14215.6654 172.6280 -229989.2090 7747.4196 94.6401 0.0000 33824.8289 -156367.6337 194.3918 -190192.4626 -156128.7781 193.6286 3.7255 40.2525 746179.1789 1.3932 2.1293 PRESSURE: 83080 -81.6238 -107.411 87.2921 -86.8973 -61.9964 -25.6902 65.1626 -47.5723 -378.716 GPRESSURE: 83080 -75.6507 19.7983 19.8635 -71.5885 -15.869 -68.0301 113.491 64.2023 -338.663 PRESSAVG: 83080 -14.4436 -20.0638 67.9852 -18.8466 9.01113 -41.8039 41.9466 -34.0935 -21.3068 GPRESSAVG: 83080 -20.6236 -11.2915 69.3582 -21.6522 10.0859 -42.4015 46.2719 -32.5276 -18.7328 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 83080 CPU: 496.914, 0.00570396/step Wall: 496.914, 0.00570396/step, 0.000507019 hours remaining, 245.367188 MB of memory in use. ENERGY: 83080 2736.1025 14943.1374 14228.0755 184.1260 -229818.2139 7693.4724 98.0105 0.0000 33623.9228 -156311.3666 193.2371 -189935.2895 -156080.5058 193.4316 -174.1119 -143.3941 746672.7835 -8.9131 -9.7569 PRESSURE: 83120 -371.396 -152.789 89.802 -117.745 -129.208 -117.674 99.5782 -162.806 -203.19 GPRESSURE: 83120 -303.715 -154.239 228.977 -199.605 -41.4057 -88.959 46.0772 -183.333 -243 PRESSAVG: 83120 -121.651 -17.4689 34.6649 16.0999 86.1067 0.00545001 22.1952 -42.1249 -9.16351 GPRESSAVG: 83120 -117.062 -21.0609 39.6187 10.6539 80.8447 -5.48091 21.3121 -35.0163 -8.16764 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 83120 CPU: 497.144, 0.00576364/step Wall: 497.144, 0.00576364/step, 0.000448283 hours remaining, 245.367188 MB of memory in use. ENERGY: 83120 2708.0070 14898.1527 14273.6145 185.0688 -229679.5159 7555.8584 91.3944 0.0000 33680.5210 -156286.8990 193.5624 -189967.4200 -156055.7746 193.7849 -234.5980 -196.0402 747072.0077 -14.9025 -14.7951 PRESSURE: 83160 -196.972 1.71161 204.366 38.262 123.399 53.2476 210.995 4.34596 -7.34608 GPRESSURE: 83160 -116.085 -25.9265 170.227 112.486 71.3278 62.4621 84.9751 -118.512 53.0973 PRESSAVG: 83160 -119.49 -59.3487 59.6343 -21.855 56.7294 51.3085 74.9349 -0.0943163 1.80552 GPRESSAVG: 83160 -128.088 -59.6303 56.4958 -13.0717 63.1028 49.1793 72.8577 -6.6897 4.93276 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 83160 CPU: 497.374, 0.00574481/step Wall: 497.374, 0.00574481/step, 0.000382987 hours remaining, 245.367188 MB of memory in use. ENERGY: 83160 2714.1968 14908.9852 14238.3005 182.4648 -229970.3349 7759.9205 88.6602 0.0000 33757.5587 -156320.2483 194.0052 -190077.8070 -156085.8124 193.8663 -26.9731 2.7799 746230.2481 -20.3183 -20.0173 PRESSURE: 83200 -225.251 69.5814 -133.805 119.111 26.6353 31.1021 -130.124 29.3713 -215.813 GPRESSURE: 83200 -212.001 73.8749 -145.736 -13.3255 135.46 69.7746 -86.0122 127.001 -238.896 PRESSAVG: 83200 -125.29 -31.3462 38.7735 13.1506 99.3969 67.7693 44.3566 45.8759 -14.3833 GPRESSAVG: 83200 -112.786 -35.1757 38.0475 11.2149 90.2539 70.4375 44.7819 52.5772 -18.7503 TIMING: 83200 CPU: 497.603, 0.00571332/step Wall: 497.603, 0.00571332/step, 0.000317407 hours remaining, 245.367188 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: 83200 2666.7661 14969.8243 14260.5246 184.7289 -230053.6094 7839.5965 90.8686 0.0000 33780.2166 -156261.0838 194.1354 -190041.3004 -156019.8691 194.1382 -138.1429 -105.1456 746835.6686 -13.4256 -13.7610 PRESSURE: 83240 14.6321 -133.101 134.23 -102.866 -106.549 243.641 147.08 223.357 260.938 GPRESSURE: 83240 67.3335 -28.6698 121.557 -33.1544 -94.6788 103.134 151.892 187.273 281.388 PRESSAVG: 83240 -18.5618 4.92246 -11.4064 42.4532 0.652357 74.2312 -9.65281 64.1635 19.2025 GPRESSAVG: 83240 -24.8634 7.14468 -11.6501 43.4584 5.6517 71.2791 -10.05 61.1269 19.6159 TIMING: 83240 CPU: 497.834, 0.00577624/step Wall: 497.834, 0.00577624/step, 0.000256722 hours remaining, 245.367188 MB of memory in use. ENERGY: 83240 2717.7501 14957.5371 14204.4000 167.6427 -229928.0351 7882.4347 92.7738 0.0000 33704.5278 -156200.9690 193.7004 -189905.4968 -155968.6396 194.2225 56.3403 84.6808 747027.5310 0.4310 0.1347 PRESSURE: 83280 -178.158 135.915 28.0586 170.735 90.976 -6.72959 73.7529 -46.224 33.8047 GPRESSURE: 83280 -92.7846 140.025 31.1236 187.451 141.724 -23.7546 -61.5591 -5.33913 -3.79908 PRESSAVG: 83280 -2.45639 41.1743 20.6638 77.0894 -47.2847 50.6147 47.4683 24.6448 10.5179 GPRESSAVG: 83280 3.63281 48.0685 21.4959 75.0866 -48.2833 58.6493 50.9073 26.0408 5.42716 TIMING: 83280 CPU: 498.063, 0.00573348/step Wall: 498.063, 0.00573348/step, 0.000191116 hours remaining, 245.367188 MB of memory in use. ENERGY: 83280 2717.1363 14890.0688 14248.6997 165.1216 -229645.9348 7615.3001 98.5526 0.0000 33661.6533 -156249.4023 193.4540 -189911.0556 -156007.5704 194.0220 -17.7925 15.0468 747634.8808 -13.0744 -13.0744 PRESSURE: 83320 125.717 73.088 -186.91 90.0444 408.771 14.9078 -140.77 -26.6782 147.531 GPRESSURE: 83320 147.186 108.18 -160.471 104.548 461.734 -44.0084 -121.377 2.11223 177.149 PRESSAVG: 83320 -16.2329 60.6025 5.02729 81.238 91.252 87.8814 55.4939 41.8739 32.6674 GPRESSAVG: 83320 -23.2881 56.6991 6.68809 84.1068 92.8429 81.2674 54.2522 42.1896 37.779 TIMING: 83320 CPU: 498.293, 0.00573363/step Wall: 498.293, 0.00573363/step, 0.000127414 hours remaining, 245.367188 MB of memory in use. ENERGY: 83320 2781.5063 14895.2677 14276.3464 169.2575 -230191.6895 8043.4469 87.1204 0.0000 33733.9677 -156204.7765 193.8696 -189938.7443 -155967.6628 194.4028 227.3396 262.0228 745234.5477 35.8955 35.7779 PRESSURE: 83360 -159.99 18.0575 95.1899 38.1226 -72.3778 149.11 166.612 96.9208 39.7692 GPRESSURE: 83360 -167.469 13.3518 67.8977 -49.3964 41.3958 190.036 253.71 127.007 42.2477 PRESSAVG: 83360 -61.9185 -29.4939 -62.6874 -8.73069 117.845 36.9794 -4.95134 -7.61108 -1.4292 GPRESSAVG: 83360 -64.0623 -30.5528 -64.5143 -13.5771 120.188 37.4277 -8.95068 -8.81794 -1.40385 TIMING: 83360 CPU: 498.522, 0.005736/step Wall: 498.522, 0.005736/step, 6.37333e-05 hours remaining, 245.371094 MB of memory in use. ENERGY: 83360 2691.2677 14931.8481 14247.2750 171.4868 -229373.1321 7477.3005 90.8119 0.0000 33609.2535 -156153.8887 193.1528 -189763.1422 -155915.5766 193.8949 -64.1995 -27.9418 745801.1172 18.1656 18.2406 PRESSURE: 83400 -12.4573 -197.153 -212.24 -225.362 -243.628 -138.32 -94.9909 -176.87 228.377 GPRESSURE: 83400 86.0025 -157.066 -194.731 -134.679 -215.566 -128.124 -189.834 -141.306 196.962 PRESSAVG: 83400 -51.3978 -8.10231 -123.295 -5.82713 34.8706 -47.6084 -31.3959 -91.3365 -19.3206 GPRESSAVG: 83400 -46.1916 -14.5158 -118.78 -1.92989 29.2669 -50.9084 -23.6152 -83.5285 -19.4486 TIMING: 83400 CPU: 498.753, 0.00577252/step Wall: 498.753, 0.00577253/step, 0 hours remaining, 245.371094 MB of memory in use. ENERGY: 83400 2734.1880 14836.3382 14260.1782 173.5109 -229881.1618 7718.9153 95.5111 0.0000 33923.2550 -156139.2651 194.9574 -190062.5200 -155893.3410 194.0240 -9.2359 22.4662 745831.9971 -11.9493 -12.1244 TCL: Setting parameter langevintemp to 198 TCL: Setting parameter langevinpistontemp to 198 TCL: Running for 600 steps PRESSURE: 83400 -17.4762 -196.122 -212.464 -224.33 -241.615 -138.207 -95.2147 -176.758 228.337 GPRESSURE: 83400 86.2509 -157.138 -194.289 -134.752 -215.787 -128.391 -189.392 -141.573 197.401 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 83400 2734.1880 14836.3382 14260.1782 173.5109 -229881.1618 7718.9153 95.5111 0.0000 33922.3946 -156140.1255 194.9525 -190062.5201 -155898.0517 194.9525 -10.2516 22.6215 745831.9971 -10.2516 22.6215 PRESSURE: 83440 39.0271 262.44 -215.297 245.057 -57.662 -22.07 -96.2169 -56.6953 -15.7483 GPRESSURE: 83440 43.2396 238.557 -291.046 238.427 50.9913 -7.07908 -157.38 -44.0026 -49.3866 PRESSAVG: 83440 -18.8958 -50.5602 -111.871 -79.8382 -18.4583 -3.41519 10.8529 -34.9281 25.8239 GPRESSAVG: 83440 -18.6699 -46.1434 -114.36 -79.8802 -15.3412 3.44191 3.9373 -53.0864 22.3189 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 83440 CPU: 498.994, 0.00573073/step Wall: 498.994, 0.00573073/step, 0.000891446 hours remaining, 245.371094 MB of memory in use. ENERGY: 83440 2745.2971 14883.7842 14267.8263 172.7772 -229918.7943 7799.0833 91.6347 0.0000 33834.9376 -156123.4539 194.4499 -189958.3915 -155883.9750 194.1587 -11.4611 14.9481 745392.7503 -3.8434 -3.8974 PRESSURE: 83480 -227.97 120.801 -281.06 142.027 -33.5227 22.6093 -224.447 35.4001 305.773 GPRESSURE: 83480 -165.264 95.0129 -252.873 125.704 14.6288 79.3792 -168.067 -6.86344 305.929 PRESSAVG: 83480 10.321 17.928 -141.922 9.25968 -1.59838 38.075 -47.3486 26.5728 -32.604 GPRESSAVG: 83480 10.9149 19.5241 -144.837 10.138 -7.94906 40.4804 -53.7584 28.631 -27.1414 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 83480 CPU: 499.225, 0.00576123/step Wall: 499.225, 0.00576124/step, 0.000832179 hours remaining, 245.410156 MB of memory in use. ENERGY: 83480 2717.3174 14913.7957 14250.0564 180.9161 -229895.2302 7824.6372 91.5339 0.0000 33868.0336 -156048.9399 194.6401 -189916.9735 -155807.8602 194.2674 14.7602 51.7646 744899.2126 -7.9605 -8.0585 PRESSURE: 83520 -40.102 26.2785 88.9541 82.4708 -194.038 -85.9156 88.8322 -41.1727 -25.5072 GPRESSURE: 83520 -26.0466 -16.2296 138.874 71.3052 -80.6872 -67.8081 55.8832 -64.4695 -72.9189 PRESSAVG: 83520 26.1234 10.0392 -11.5668 61.3865 -58.1609 -44.9257 16.049 -8.77465 33.2092 GPRESSAVG: 83520 21.5516 3.07966 -13.805 66.9944 -53.4365 -47.4385 28.1983 0.715387 32.6536 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 83520 CPU: 499.454, 0.00572806/step Wall: 499.454, 0.00572806/step, 0.000763741 hours remaining, 245.410156 MB of memory in use. ENERGY: 83520 2770.1550 14823.3259 14273.8771 173.2861 -229807.1449 7796.3584 96.2295 0.0000 33819.5383 -156054.3746 194.3614 -189873.9129 -155817.0073 194.2230 -86.5492 -59.8842 745392.9261 0.3906 0.2563 PRESSURE: 83560 -35.0919 -80.2957 -96.0978 -62.5375 68.0883 199.112 -166.35 234.997 -302.569 GPRESSURE: 83560 -3.9242 -92.0935 -116.138 -47.131 91.0466 174.038 -104.494 262.189 -256.98 PRESSAVG: 83560 -67.9401 -27.4986 60.5787 15.2627 71.0341 25.828 16.6346 66.7249 -20.8163 GPRESSAVG: 83560 -63.3793 -22.3787 63.8153 11.109 68.4214 29.5502 20.3746 59.1802 -22.3224 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 83560 CPU: 499.685, 0.0057818/step Wall: 499.685, 0.0057818/step, 0.000706665 hours remaining, 245.410156 MB of memory in use. ENERGY: 83560 2684.6896 14923.2667 14290.4773 160.0205 -229884.2230 7843.7911 90.5909 0.0000 33896.9413 -155994.4454 194.8062 -189891.3867 -155758.0093 194.5135 -89.8574 -56.6190 745290.2925 -5.9075 -5.7601 PRESSURE: 83600 -407.326 5.28788 33.3203 1.12418 32.4334 52.9614 -43.0472 84.2988 -348.444 GPRESSURE: 83600 -373.628 41.9502 80.3387 -78.8725 69.1945 55.3208 -176.886 34.1584 -342.4 PRESSAVG: 83600 -80.3195 30.7865 53.1393 32.6203 137.201 49.6668 -24.9462 67.1649 17.7639 GPRESSAVG: 83600 -84.3317 26.6475 50.2702 32.0561 142.283 43.9777 -37.072 72.4933 16.2001 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 83600 CPU: 499.915, 0.00574621/step Wall: 499.915, 0.00574622/step, 0.000638469 hours remaining, 245.414062 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: 83600 2736.8616 14896.3199 14267.8302 172.2558 -229560.2610 7528.0999 87.3650 0.0000 33921.1920 -155950.3366 194.9456 -189871.5286 -155705.6446 194.9261 -241.1119 -215.6110 746282.4803 24.8818 24.7171 PRESSURE: 83640 -56.4873 49.7298 -43.1118 33.0477 -316.394 -121.044 -50.9954 -118.526 -132.22 GPRESSURE: 83640 -97.9315 49.5673 17.6582 -11.0574 -180.419 -87.4347 -136.424 -48.7437 -122.401 PRESSAVG: 83640 -27.7018 -31.2764 50.6783 -40.6213 33.6911 75.7419 2.96878 103.741 -23.5922 GPRESSAVG: 83640 -29.3662 -23.4925 50.0018 -37.9959 33.7841 75.9155 10.1362 105.15 -20.6486 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 83640 CPU: 500.144, 0.00573113/step Wall: 500.144, 0.00573113/step, 0.000573113 hours remaining, 245.414062 MB of memory in use. ENERGY: 83640 2728.4829 14838.5784 14289.2193 172.3962 -229680.8656 7713.1853 98.8990 0.0000 33959.4282 -155880.6762 195.1653 -189840.1044 -155635.4413 194.9049 -168.3671 -133.5838 746576.2379 -5.8676 -5.4102 PRESSURE: 83680 109.042 -179.472 112.335 -183.971 -19.4601 46.6175 134.91 43.2053 -289.53 GPRESSURE: 83680 142.408 -97.3983 75.1433 -196.496 34.3327 66.521 237.178 12.2202 -282.665 PRESSAVG: 83680 24.9301 -38.5778 61.769 -48.0047 16.3726 72.0619 72.9795 73.1117 6.28148 GPRESSAVG: 83680 25.8973 -39.9417 65.6437 -49.8178 13.9371 75.2101 71.9873 65.0715 6.49276 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 83680 CPU: 500.374, 0.00573836/step Wall: 500.374, 0.00573836/step, 0.000510076 hours remaining, 245.414062 MB of memory in use. ENERGY: 83680 2738.1268 14981.0120 14289.7341 185.3365 -229740.2762 7905.2408 102.8221 0.0000 33786.5291 -155751.4748 194.1716 -189538.0038 -155513.2204 194.8294 -66.6493 -35.3082 746030.7168 15.8614 15.4424 PRESSURE: 83720 -280.323 -182.322 24.1372 -184.541 -361.333 302.052 71.0539 300.913 -277.366 GPRESSURE: 83720 -293.345 -209.487 -33.8845 -224.432 -251.975 266.933 90.0242 330.35 -271.436 PRESSAVG: 83720 -39.256 -93.2533 -64.466 -98.5572 15.9327 70.8347 -18.3152 62.3488 -11.314 GPRESSAVG: 83720 -35.801 -95.4623 -70.2647 -101.802 15.6686 70.8074 -17.2417 65.3166 -13.7041 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 83720 CPU: 500.602, 0.00571662/step Wall: 500.602, 0.00571663/step, 0.000444627 hours remaining, 245.414062 MB of memory in use. ENERGY: 83720 2752.1502 14907.8984 14231.0628 174.0978 -229635.2387 7616.9769 95.7828 0.0000 34125.3397 -155731.9302 196.1188 -189857.2699 -155494.1154 194.9842 -306.3407 -272.2520 746669.4069 -11.5458 -11.2788 PRESSURE: 83760 -127.955 75.3575 -141.959 73.2474 149.514 -121.199 -100.95 -157.709 96.6144 GPRESSURE: 83760 -41.0094 15.1 -109.915 13.6487 88.1135 -133.37 -213.55 -75.3136 148.032 PRESSAVG: 83760 -54.4688 -36.9635 -35.724 -34.6143 40.316 41.1824 13.1805 22.3926 18.8622 GPRESSAVG: 83760 -59.8405 -45.5556 -37.2319 -20.983 39.937 35.8678 18.4963 24.2738 23.4516 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 83760 CPU: 500.83, 0.0056818/step Wall: 500.83, 0.0056818/step, 0.000378786 hours remaining, 245.414062 MB of memory in use. ENERGY: 83760 2754.3785 14950.7478 14206.8037 168.3685 -229840.0578 7887.9973 90.1363 0.0000 34138.0039 -155643.6218 196.1916 -189781.6257 -155402.6656 195.6489 39.3911 65.0455 746485.6930 1.5698 1.1827 PRESSURE: 83800 264.688 -9.36452 82.6844 -26.5336 -118.253 26.6091 94.3351 -19.1885 -80.6679 GPRESSURE: 83800 299.436 54.2836 61.6356 -32.5421 -51.9163 -31.8227 180.024 24.8895 -80.9908 PRESSAVG: 83800 -47.5461 37.6857 45.8142 30.4821 -14.9609 10.7662 75.9427 -31.9993 32.3059 GPRESSAVG: 83800 -43.1772 45.5223 48.4701 23.2161 -11.8892 7.69577 74.8441 -30.3406 25.5726 TIMING: 83800 CPU: 501.058, 0.00570712/step Wall: 501.058, 0.00570713/step, 0.000317063 hours remaining, 245.414062 MB of memory in use. ENERGY: 83800 2746.4048 14890.3004 14274.1388 176.3017 -229524.4673 7695.0781 85.8692 0.0000 34057.9856 -155598.3888 195.7317 -189656.3744 -155357.3249 195.2494 21.9222 55.5095 747147.0065 -10.0670 -9.8313 PRESSURE: 83840 93.5848 -136.752 143.537 -188.133 289.144 63.6055 176.083 -6.36346 262.216 GPRESSURE: 83840 204.302 -23.2182 139.363 -277.919 261.388 68.0336 181.263 -55.425 276.627 PRESSAVG: 83840 -18.621 -17.2855 -21.0553 -52.2472 27.9975 68.8866 -9.00268 4.92739 -8.69891 GPRESSAVG: 83840 -15.5477 -11.0224 -20.797 -59.5743 24.3364 77.2349 -16.5184 -2.49246 -8.53708 TIMING: 83840 CPU: 501.287, 0.00571681/step Wall: 501.287, 0.00571681/step, 0.00025408 hours remaining, 245.414062 MB of memory in use. ENERGY: 83840 2747.9356 14918.7904 14290.5217 179.4959 -229753.3943 7961.6574 84.3896 0.0000 33980.6103 -155589.9935 195.2870 -189570.6038 -155353.0476 195.5334 214.9815 247.4394 746637.4255 0.2259 0.0839 PRESSURE: 83880 -258.887 -32.6965 0.450809 -85.6782 3.88262 -69.7978 38.13 -84.5797 309.632 GPRESSURE: 83880 -235.481 -51.2262 29.6653 -73.237 106.926 -31.8131 -14.1744 -173.981 284.768 PRESSAVG: 83880 -86.3386 12.7575 -80.358 -38.8008 154.593 12.776 -43.7882 -33.0954 41.1675 GPRESSAVG: 83880 -88.8427 7.61958 -77.025 -33.6831 156.005 14.0022 -42.4936 -28.879 41.9379 TIMING: 83880 CPU: 501.515, 0.00570063/step Wall: 501.515, 0.00570063/step, 0.000190021 hours remaining, 245.414062 MB of memory in use. ENERGY: 83880 2734.6533 14907.0351 14224.7115 181.3486 -229243.9693 7561.3533 94.9349 0.0000 33898.8725 -155641.0600 194.8173 -189539.9325 -155400.5429 195.1926 18.2090 52.0711 747169.6124 36.4739 36.3668 PRESSURE: 83920 -53.2106 66.5136 -96.4625 27.8785 -221.829 -24.8179 -69.1452 15.7529 -28.7945 GPRESSURE: 83920 2.82209 80.1462 -80.3374 9.70442 -207.69 -21.3301 -120.072 110.552 -15.6176 PRESSAVG: 83920 -20.0619 -25.8537 16.2753 -76.0169 23.7622 29.0337 48.0513 42.4513 -12.4244 GPRESSAVG: 83920 -16.7781 -29.0307 16.8822 -69.5775 23.3671 21.1212 48.4804 46.7556 -15.0243 TIMING: 83920 CPU: 501.742, 0.00569243/step Wall: 501.742, 0.00569243/step, 0.000126499 hours remaining, 245.414062 MB of memory in use. ENERGY: 83920 2793.0342 14939.6554 14233.4401 168.7313 -229151.8146 7403.5521 100.4333 0.0000 33889.6832 -155623.2850 194.7645 -189512.9682 -155389.0311 195.0798 -101.2780 -73.4952 747137.5605 -2.9080 -2.8118 PRESSURE: 83960 -222.477 131.655 186.735 116.1 72.3373 116.547 174.404 149.189 273.672 GPRESSURE: 83960 -125.573 77.9514 215.063 85.3022 107.539 22.798 182.049 88.1283 235.368 PRESSAVG: 83960 -23.5295 22.1629 16.784 -2.75796 78.062 -26.0442 28.5509 20.1477 -24.2363 GPRESSAVG: 83960 -29.2228 24.2597 18.5815 -17.0949 80.3324 -18.561 25.5158 9.78238 -21.7659 TIMING: 83960 CPU: 501.973, 0.00576721/step Wall: 501.973, 0.0057672/step, 6.408e-05 hours remaining, 245.414062 MB of memory in use. ENERGY: 83960 2727.8461 14892.7444 14239.2937 168.8570 -229547.1880 7696.8734 88.2966 0.0000 34049.2258 -155684.0510 195.6814 -189733.2768 -155445.5230 195.7640 41.1775 72.4446 745849.5103 10.0987 9.7813 PRESSURE: 84000 -308.456 45.7867 45.7464 25.6434 -145.818 -57.7355 37.3555 -63.4486 -205.638 GPRESSURE: 84000 -278.48 43.9079 28.5886 -8.67117 -19.8178 -13.8213 79.6332 -63.1022 -276.833 PRESSAVG: 84000 -47.3785 1.79239 48.123 -11.7926 -47.2028 28.4184 34.9528 39.2747 20.9236 GPRESSAVG: 84000 -42.7529 7.17215 46.7797 -0.632467 -51.4398 25.5236 39.53 49.0304 19.9609 TIMING: 84000 CPU: 502.204, 0.00578147/step Wall: 502.204, 0.00578148/step, 0 hours remaining, 245.421875 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: 84000 2701.2987 14927.1995 14247.7030 177.5581 -229357.8955 7349.9130 85.9290 0.0000 34118.2231 -155750.0710 196.0779 -189868.2941 -155502.7516 195.3125 -219.9708 -191.7104 747370.9859 -24.5526 -24.7439 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 84000 WRITING COORDINATES TO RESTART FILE AT STEP 84000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 84000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 199 TCL: Setting parameter langevinpistontemp to 199 TCL: Running for 600 steps PRESSURE: 84000 -311.535 46.1669 46.1226 26.0237 -139.485 -57.6941 37.7316 -63.4069 -205.876 GPRESSURE: 84000 -278.646 44.2375 28.4856 -8.34145 -19.8046 -13.9057 79.5302 -63.1862 -276.012 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 84000 2701.2987 14927.1995 14247.7030 177.5581 -229357.8949 7349.9130 85.9290 0.0000 34117.3478 -155750.9458 196.0729 -189868.2935 -155507.8676 196.0729 -218.9653 -191.4875 747370.9859 -218.9653 -191.4875 PRESSURE: 84040 177.507 -119.687 59.9868 -120.235 28.3588 159.336 54.3566 161.522 -9.44522 GPRESSURE: 84040 277.979 -162.718 9.53605 -121.158 -13.4399 83.5426 27.1097 109.131 25.4149 PRESSAVG: 84040 -81.7334 -75.8356 7.46935 -88.2058 7.51947 13.9 1.45567 12.9695 9.12105 GPRESSAVG: 84040 -86.542 -84.6326 3.06736 -93.0732 7.62763 9.10806 -1.97681 11.4869 15.0962 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84040 CPU: 502.472, 0.00570339/step Wall: 502.472, 0.00570339/step, 0.000887194 hours remaining, 245.421875 MB of memory in use. ENERGY: 84040 2714.5061 14961.1854 14300.0886 162.8661 -229740.6607 7910.7384 87.7337 0.0000 33878.1356 -155725.4068 194.6981 -189603.5424 -155484.0375 194.9204 65.4734 96.6512 746630.3335 -21.6976 -21.2727 PRESSURE: 84080 37.9402 30.4527 206.411 56.4278 -15.4355 -186.919 160.645 -197.233 119.091 GPRESSURE: 84080 -5.90793 91.7084 220.468 -4.16247 98.0178 -188.031 159.698 -128.205 133.877 PRESSAVG: 84080 95.4229 2.71246 66.5784 19.201 -14.0543 -3.2763 43.5207 -3.65783 -19.6603 GPRESSAVG: 84080 97.3033 14.6821 70.3894 18.4577 -11.6011 4.27412 43.743 -9.99558 -22.9352 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84080 CPU: 502.698, 0.00567141/step Wall: 502.698, 0.00567141/step, 0.000819204 hours remaining, 245.421875 MB of memory in use. ENERGY: 84080 2725.0728 15069.6167 14299.2270 176.5279 -229787.5973 7841.3939 96.6170 0.0000 33937.5372 -155641.6047 195.0395 -189579.1419 -155407.1492 195.2973 47.1984 75.3290 747345.9134 20.5694 20.9223 PRESSURE: 84120 -98.2045 -75.8452 178.887 -69.6879 233.1 45.014 130.321 59.1315 -107.508 GPRESSURE: 84120 -51.7773 -102.533 204.73 -87.7805 236.599 9.57747 129.247 51.7684 -68.287 PRESSAVG: 84120 -14.5792 -26.711 162.297 -7.96777 27.8186 -19.9718 106.797 -14.2395 -11.2944 GPRESSAVG: 84120 -20.1078 -31.5535 163.826 -6.60014 29.8808 -22.076 107.847 -10.816 -8.47821 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84120 CPU: 502.925, 0.0056506/step Wall: 502.925, 0.0056506/step, 0.000753413 hours remaining, 245.421875 MB of memory in use. ENERGY: 84120 2754.8385 15050.8031 14262.1561 174.0246 -229813.1122 7899.0151 94.7478 0.0000 34013.2054 -155564.3215 195.4744 -189577.5269 -155323.3157 195.5700 9.1289 38.8449 747372.8019 0.6484 0.4316 LDB: ============= START OF LOAD BALANCING ============== 515.626 LDB: ============== END OF LOAD BALANCING =============== 515.626 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 515.627 PRESSURE: 84160 -271.339 -153.077 32.9039 -187.036 -151.967 -84.7366 20.3658 -40.5006 115.559 GPRESSURE: 84160 -267.397 -175.515 -34.9149 -229.345 -66.077 -31.4277 50.2333 -101.76 119.365 PRESSAVG: 84160 -94.4634 -82.3232 55.6645 -96.6714 55.5973 -22.5312 29.1354 13.0594 -2.88286 GPRESSAVG: 84160 -87.2662 -90.9478 55.9888 -99.5834 51.5673 -24.6606 24.0855 12.6656 -6.5354 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84160 CPU: 503.152, 0.00569632/step Wall: 503.152, 0.00569631/step, 0.000696216 hours remaining, 244.773438 MB of memory in use. ENERGY: 84160 2822.6714 14957.1759 14274.0062 181.8192 -229438.4762 7483.3984 94.1624 0.0000 34116.6725 -155508.5702 196.0690 -189625.2427 -155267.5372 195.7805 -102.5825 -71.3699 747605.7730 -13.9163 -14.0781 PRESSURE: 84200 354.858 46.3641 -157.354 -4.69161 34.929 243.408 -175.884 298.199 140.618 GPRESSURE: 84200 325.986 -13.6806 -108.19 -4.48801 92.4062 255.683 -207.796 286.909 194.061 PRESSAVG: 84200 -30.0226 19.5932 -15.4594 -28.1721 -29.9129 60.8823 -23.7246 109.376 -36.5086 GPRESSAVG: 84200 -35.7896 23.4676 -14.0962 -22.9935 -27.8176 57.5561 -20.9759 116.198 -32.2633 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84200 CPU: 503.382, 0.00573273/step Wall: 503.382, 0.00573273/step, 0.00063697 hours remaining, 245.015625 MB of memory in use. ENERGY: 84200 2761.3904 14986.2226 14258.2358 171.7326 -229687.8882 7859.9012 93.1124 0.0000 34072.8899 -155484.4033 195.8174 -189557.2932 -155244.0652 196.0411 176.8016 204.1512 746125.1821 -32.1480 -31.9568 PRESSURE: 84240 179.661 15.2775 -63.6057 -17.9903 165.743 -206.768 -121.695 -152.13 -98.2093 GPRESSURE: 84240 214.542 61.4088 -104.35 52.3661 221.57 -193.546 -94.9124 -139.273 -98.3183 PRESSAVG: 84240 -119.84 66.8681 -26.5448 25.827 86.806 71.4221 -62.5297 122.444 42.6964 GPRESSAVG: 84240 -112.942 63.5651 -28.7612 21.1067 84.5735 73.8522 -59.3892 109.02 37.6301 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84240 CPU: 503.611, 0.00573336/step Wall: 503.611, 0.00573335/step, 0.000573335 hours remaining, 245.101562 MB of memory in use. ENERGY: 84240 2744.0383 15044.6513 14285.7964 154.4886 -229623.0023 7763.6122 90.3675 0.0000 34041.0975 -155498.9507 195.6347 -189540.0481 -155260.9326 195.9165 82.3981 112.5979 746080.3930 3.2208 3.0871 LDB: ============= START OF LOAD BALANCING ============== 516.201 LDB: Largest compute 2321 load 0.064610 is 17.8% of average load 0.362151 LDB: Average compute 0.009978 is 2.8% of average load 0.362151 LDB: TIME 516.203 LOAD: AVG 0.362151 MAX 0.409618 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 None MEM: 245.102 MB LDB: TIME 516.203 LOAD: AVG 0.362151 MAX 0.409618 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 245.102 MB LDB: TIME 516.203 LOAD: AVG 0.362151 MAX 0.407531 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 245.102 MB LDB: ============== END OF LOAD BALANCING =============== 516.205 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 516.208 PRESSURE: 84280 -140.219 113.53 18.9362 102.34 -147.718 104.626 -35.5127 115.109 -244.964 GPRESSURE: 84280 -155.198 95.8821 -49.2698 55.601 -76.5533 134.737 -69.452 72.8309 -227.258 PRESSAVG: 84280 68.7811 67.0518 80.5334 41.4466 -49.4272 -8.51124 15.44 36.6835 11.734 GPRESSAVG: 84280 63.8832 72.629 76.7411 41.1995 -44.465 -5.14138 12.0644 39.022 11.8368 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84280 CPU: 503.848, 0.00591833/step Wall: 503.848, 0.00591833/step, 0.000526074 hours remaining, 245.804688 MB of memory in use. ENERGY: 84280 2719.1286 15039.6064 14261.9003 182.7388 -229084.6590 7378.2571 92.6522 0.0000 33985.0246 -155425.3511 195.3124 -189410.3757 -155182.8160 195.6600 -177.6337 -153.0033 747051.2295 10.3626 10.4183 PRESSURE: 84320 85.5349 19.0014 -67.3302 43.2447 258.779 -290.222 -33.1471 -286.115 126.494 GPRESSURE: 84320 112.923 -54.2389 -151.438 27.9784 263.393 -264.374 92.0384 -259.463 205.966 PRESSAVG: 84320 -81.4196 68.7251 13.7132 81.4759 103.356 22.9211 -11.785 18.4112 -28.6816 GPRESSAVG: 84320 -80.5684 74.2122 5.97732 82.1854 97.279 21.0423 -6.35141 25.1856 -23.7481 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84320 CPU: 504.076, 0.00571707/step Wall: 504.076, 0.00571707/step, 0.000444661 hours remaining, 245.804688 MB of memory in use. ENERGY: 84320 2734.1309 14936.4975 14274.5588 168.2520 -229775.7178 7932.5980 96.0923 0.0000 34201.7691 -155431.8192 196.5580 -189633.5883 -155185.4815 196.0621 156.9362 194.0940 746312.4105 -2.2484 -2.3458 PRESSURE: 84360 282.071 80.6818 -73.6522 117.414 98.6068 125.493 0.827265 123.182 160.12 GPRESSURE: 84360 240.546 153.414 48.6281 110.363 214.874 107.305 61.7288 123.552 161.654 PRESSAVG: 84360 9.22394 34.0314 -33.7538 64.566 38.1115 -0.0256434 22.8932 0.787244 17.8552 GPRESSAVG: 84360 10.0776 39.2688 -20.5845 65.1178 39.5094 2.43426 19.4282 -13.2123 14.771 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84360 CPU: 504.308, 0.00578239/step Wall: 504.308, 0.00578238/step, 0.000385492 hours remaining, 245.804688 MB of memory in use. ENERGY: 84360 2770.5851 15079.1857 14210.4392 177.2052 -229680.6463 7776.0662 95.3626 0.0000 34132.4160 -155439.3863 196.1595 -189571.8023 -155195.8880 196.3385 180.2661 205.6912 746583.1645 21.7302 21.4526 PRESSURE: 84400 -110.351 159.793 -149.84 193.343 417.237 70.0589 -33.2128 93.4871 -192.933 GPRESSURE: 84400 -6.43122 145.824 -175.751 142.351 430.511 65.4931 -125.374 85.6613 -207.059 PRESSAVG: 84400 -52.7526 82.1573 -115.401 111.59 50.2398 60.6841 -14.914 73.9575 -0.724 GPRESSAVG: 84400 -53.52 69.7873 -119.518 107.354 52.5531 58.3787 -16.3188 91.7806 -1.64226 TIMING: 84400 CPU: 504.539, 0.00577214/step Wall: 504.539, 0.00577216/step, 0.000320675 hours remaining, 245.804688 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: 84400 2814.2886 14972.5272 14237.5637 165.8516 -229562.9293 7815.4098 99.9891 0.0000 34032.4847 -155424.8146 195.5852 -189457.2993 -155189.2762 195.6919 37.9842 72.3403 746185.9292 -1.0789 -0.8697 PRESSURE: 84440 -180.79 -205.074 -157.139 -169.652 -128.885 -137.485 -66.4596 -113.805 -120.25 GPRESSURE: 84440 -184.966 -265.417 -152.987 -196.031 -44.8448 -135.133 -14.9201 -68.8112 -109.465 PRESSAVG: 84440 -52.8988 -51.865 -116.758 -13.014 38.5652 -24.1995 -7.73597 -8.96831 -5.55131 GPRESSAVG: 84440 -50.3341 -49.889 -116.925 -5.57025 36.3876 -20.4344 -4.03018 -11.9468 -4.90096 TIMING: 84440 CPU: 504.767, 0.00571625/step Wall: 504.767, 0.00571624/step, 0.000254055 hours remaining, 245.804688 MB of memory in use. ENERGY: 84440 2727.5242 15042.8933 14233.7335 180.2186 -229472.3299 7659.6403 95.6061 0.0000 34109.8499 -155422.8640 196.0298 -189532.7139 -155181.5779 195.7245 -143.3086 -113.0921 747409.7592 -6.6283 -6.2825 PRESSURE: 84480 -246.859 148.696 -154.881 191.928 -66.5719 -74.5997 -102.72 -47.8105 -48.4933 GPRESSURE: 84480 -174.563 165.695 -117.195 151.914 -69.4144 -105.689 -29.644 37.8121 -17.1241 PRESSAVG: 84480 -42.0264 -76.5918 -39.6887 -39.615 71.7819 -41.9734 29.2235 -7.60572 -13.9772 GPRESSAVG: 84480 -43.7967 -79.735 -36.9603 -35.411 70.8321 -45.4032 16.5464 -11.8762 -13.2819 TIMING: 84480 CPU: 504.998, 0.00577059/step Wall: 504.998, 0.00577059/step, 0.000192353 hours remaining, 245.804688 MB of memory in use. ENERGY: 84480 2763.7292 15085.1457 14262.4339 185.1926 -229355.3767 7579.6778 94.0123 0.0000 33989.8061 -155395.3792 195.3399 -189385.1852 -155153.3487 196.1886 -120.6415 -87.0340 747341.8825 5.2595 4.5845 PRESSURE: 84520 -44.6455 -7.45405 168.975 21.0626 106.118 285.081 224.281 324.076 200.866 GPRESSURE: 84520 53.9479 2.51434 120.153 21.691 133.991 231.34 108.02 258.889 159.141 PRESSAVG: 84520 17.1092 -41.9055 22.4216 -4.66254 -33.0588 15.0513 66.8949 56.9844 -13.9121 GPRESSAVG: 84520 17.0664 -32.6918 15.415 -10.4781 -36.0036 14.291 80.633 56.7063 -10.4316 TIMING: 84520 CPU: 505.228, 0.00575765/step Wall: 505.228, 0.00575765/step, 0.000127948 hours remaining, 245.804688 MB of memory in use. ENERGY: 84520 2760.9975 14968.9895 14298.4594 176.7218 -229306.4339 7687.8153 95.8203 0.0000 33934.0721 -155383.5580 195.0196 -189317.6301 -155148.2008 195.4003 87.4461 115.6931 746708.7946 -9.9539 -9.7896 PRESSURE: 84560 -63.7716 -7.44205 -200.663 -8.4828 -163.912 -7.19931 -144.441 -27.1784 131.611 GPRESSURE: 84560 -2.66894 -30.5863 -231.111 -3.41594 -153.24 29.817 -44.0303 104.656 155.183 PRESSAVG: 84560 -41.9632 -10.7999 -84.5898 1.41764 40.6901 47.6604 -25.927 44.6223 3.30327 GPRESSAVG: 84560 -43.1482 -15.551 -82.9085 -2.65652 44.4197 45.568 -25.1538 47.064 1.68537 TIMING: 84560 CPU: 505.46, 0.00579448/step Wall: 505.46, 0.00579448/step, 6.43831e-05 hours remaining, 245.804688 MB of memory in use. ENERGY: 84560 2782.9169 15058.8913 14247.6541 176.9332 -229485.0081 7724.0131 96.1859 0.0000 34101.6564 -155296.7573 195.9827 -189398.4138 -155059.4959 195.6350 -32.0241 -0.2420 746345.5713 0.6767 0.9856 PRESSURE: 84600 92.3491 54.8342 66.8823 60.334 1.6672 0.105709 103.203 -4.43121 15.1215 GPRESSURE: 84600 141.478 80.1295 99.8147 26.2341 -32.9329 26.9184 82.0716 -94.0414 86.1488 PRESSAVG: 84600 -14.8883 32.0277 78.5534 35.2634 25.9114 78.6869 120.913 65.4424 1.49368 GPRESSAVG: 84600 -13.4954 34.2317 80.8356 34.5988 22.7726 83.2473 107.208 60.9923 4.0353 TIMING: 84600 CPU: 505.688, 0.00569729/step Wall: 505.688, 0.00569729/step, 0 hours remaining, 245.804688 MB of memory in use. ENERGY: 84600 2735.8498 15044.6445 14235.3514 179.2686 -229576.7956 7715.3479 99.2688 0.0000 34256.9047 -155310.1598 196.8749 -189567.0645 -155070.5616 196.3772 36.3792 64.8981 745751.2297 4.1723 4.4375 TCL: Setting parameter langevintemp to 200 TCL: Setting parameter langevinpistontemp to 200 TCL: Running for 600 steps PRESSURE: 84600 93.5139 55.719 66.5154 61.2189 1.71791 -0.517719 102.836 -5.05438 12.5387 GPRESSURE: 84600 141.656 79.8947 99.5605 25.9993 -33.2471 27.1141 81.8173 -93.8454 85.8457 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 84600 2735.8498 15044.6445 14235.3514 179.2686 -229576.7971 7715.3480 99.2688 0.0000 34256.0314 -155311.0345 196.8699 -189567.0659 -155068.9657 196.8699 35.9235 64.7515 745751.2297 35.9235 64.7515 PRESSURE: 84640 -190.23 101.408 215.38 115.406 -337.772 84.781 215.956 61.4193 -337.525 GPRESSURE: 84640 -147.514 113.778 209.982 205.476 -278.598 43.9827 141.833 131.872 -338.011 PRESSAVG: 84640 -73.8357 119.371 7.09395 129.726 0.441513 65.8533 34.98 46.6062 36.9167 GPRESSAVG: 84640 -78.4407 118.371 -2.5899 130.007 5.3489 63.235 49.5397 49.8034 36.2379 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84640 CPU: 505.93, 0.0057271/step Wall: 505.93, 0.0057271/step, 0.000890881 hours remaining, 245.804688 MB of memory in use. ENERGY: 84640 2801.3741 15081.2793 14277.5381 183.7512 -229381.9910 7546.8906 92.0930 0.0000 34126.6271 -155272.4377 196.1262 -189399.0648 -155028.3026 196.2168 -288.5092 -254.7076 746611.3996 -12.1591 -12.2846 PRESSURE: 84680 -291.019 -212.936 -111.61 -156.446 131.596 -121.448 -168.101 -121.399 60.4437 GPRESSURE: 84680 -234.034 -252.618 -61.0388 -202.892 147.366 -151.76 -77.4629 -105.496 84.2421 PRESSAVG: 84680 21.0923 -17.2023 78.9535 13.6717 52.5427 8.33154 47.5107 -1.50315 -17.5446 GPRESSAVG: 84680 21.8319 -20.9883 88.5077 22.8292 48.443 12.4454 46.5038 -0.0120153 -14.711 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84680 CPU: 506.16, 0.00573324/step Wall: 506.16, 0.00573324/step, 0.000828134 hours remaining, 245.804688 MB of memory in use. ENERGY: 84680 2771.1331 15077.2160 14315.2827 170.0784 -229345.8747 7522.2179 89.2422 0.0000 34138.9874 -155261.7170 196.1972 -189400.7043 -155021.3796 195.9570 -32.9930 -0.8087 745847.8718 18.6968 18.5213 PRESSURE: 84720 -123.007 32.9479 -56.8698 60.8547 -202.296 -136.036 -115.703 -89.8474 -84.118 GPRESSURE: 84720 -89.4422 18.8206 -77.0741 116.866 -142.815 -104.562 -247.048 -83.8787 -78.0482 PRESSAVG: 84720 -25.4272 -20.5717 67.2733 26.4166 36.29 -43.8746 -0.643319 -20.243 -39.6743 GPRESSAVG: 84720 -25.0688 -13.4074 64.4697 21.8833 36.7318 -41.3161 -7.21325 -22.3811 -39.7083 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84720 CPU: 506.391, 0.00578159/step Wall: 506.391, 0.0057816/step, 0.000770879 hours remaining, 245.804688 MB of memory in use. ENERGY: 84720 2740.9477 15085.6734 14328.3403 170.1008 -229556.5348 7757.4875 96.3910 0.0000 34113.9313 -155263.6628 196.0532 -189377.5941 -155024.1580 196.0488 -136.4739 -103.4350 746580.1877 -9.6039 -9.3484 PRESSURE: 84760 -139.089 32.956 217.553 7.86507 -185.271 21.7777 162.183 124.035 -233.283 GPRESSURE: 84760 -70.9009 17.4225 291.989 1.9606 -201.925 -12.0516 73.3611 97.1517 -198.067 PRESSAVG: 84760 -30.0238 7.36961 79.7759 5.49302 38.1296 -38.4007 30.4758 40.0968 -12.5828 GPRESSAVG: 84760 -26.2147 5.42962 80.893 -0.951147 36.2126 -44.9404 32.4972 43.5106 -14.1559 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84760 CPU: 506.621, 0.00574479/step Wall: 506.621, 0.00574479/step, 0.000702141 hours remaining, 245.945312 MB of memory in use. ENERGY: 84760 2834.0072 15088.6471 14265.7907 186.0339 -229137.2014 7493.0967 102.2786 0.0000 33958.8149 -155208.5322 195.1618 -189167.3471 -154966.2511 195.8690 -185.8810 -156.9645 747222.3874 -1.4923 -1.3860 PRESSURE: 84800 72.108 -19.9333 12.2701 -105.376 -300.494 -124.669 -18.5128 -16.8076 -288.76 GPRESSURE: 84800 73.4334 -31.3308 70.5755 -50.0779 -166.32 -129.167 -43.136 4.84198 -307.352 PRESSAVG: 84800 -14.7357 32.0655 54.6408 -24.2815 33.8691 -50.3425 2.82111 60.4044 -2.57899 GPRESSAVG: 84800 -17.7391 32.4115 57.1957 -19.0139 41.6869 -49.8869 2.56906 60.93 -6.81989 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84800 CPU: 506.847, 0.00565018/step Wall: 506.847, 0.00565018/step, 0.000627798 hours remaining, 245.945312 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: 84800 2792.6049 15073.8377 14291.4876 182.6981 -229612.2412 7811.4679 98.5534 0.0000 34233.1355 -155128.4561 196.7383 -189361.5916 -154887.2885 196.3998 -172.3819 -133.4129 746084.1543 5.5181 5.7093 PRESSURE: 84840 -82.4112 33.3927 -112.171 -59.3356 393.083 -199.813 -44.1321 -101.515 -82.0791 GPRESSURE: 84840 64.0612 28.8659 -103.743 -61.723 333.554 -171.388 -55.6656 -138.441 -73.1246 PRESSAVG: 84840 -41.5256 57.6678 -35.6835 -35.0679 35.5489 22.217 -5.8735 114.261 29.9056 GPRESSAVG: 84840 -38.6217 56.3183 -41.0451 -39.4645 29.3886 31.193 -2.80096 108.823 32.3738 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84840 CPU: 507.073, 0.00567246/step Wall: 507.073, 0.00567246/step, 0.000567246 hours remaining, 245.945312 MB of memory in use. ENERGY: 84840 2815.7675 15061.0379 14317.4204 166.9319 -229485.0602 7838.0042 94.9664 0.0000 34131.8167 -155059.1153 196.1560 -189190.9319 -154818.6887 196.5019 76.1976 108.1634 745707.8358 7.9763 7.7136 PRESSURE: 84880 -91.4614 189.275 -46.6523 137.789 -204.64 -62.1613 15.8007 79.9262 55.8383 GPRESSURE: 84880 -83.5397 242.902 -106.936 52.3505 -162.961 -27.8614 28.1277 65.3196 104.496 PRESSAVG: 84880 9.43789 81.2099 -99.0218 10.089 12.5982 -50.1444 -32.592 84.9121 13.4305 GPRESSAVG: 84880 9.16229 83.419 -97.2384 8.02009 13.4917 -60.7962 -40.7378 82.4748 11.4173 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84880 CPU: 507.3, 0.00565973/step Wall: 507.3, 0.00565973/step, 0.000503087 hours remaining, 245.945312 MB of memory in use. ENERGY: 84880 2764.7933 15109.2272 14306.4263 181.0055 -229674.4154 7927.0968 95.7907 0.0000 34209.2223 -155080.8534 196.6009 -189290.0756 -154839.9284 196.3880 -80.0878 -47.3348 746761.9638 11.8222 11.3571 PRESSURE: 84920 -64.3079 86.395 -31.8504 98.201 -269.726 -57.9455 17.5481 65.8352 -282.738 GPRESSURE: 84920 4.2817 25.258 -31.5668 59.9315 -270.994 -106.221 31.2602 23.4974 -269.892 PRESSAVG: 84920 -31.3034 18.7584 -63.5031 -0.222476 -36.9147 -85.7958 -10.141 33.0073 -1.14842 GPRESSAVG: 84920 -34.6387 17.5748 -59.5225 11.3482 -31.8748 -88.6644 -10.9624 40.8897 -2.21885 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84920 CPU: 507.528, 0.00569894/step Wall: 507.528, 0.00569894/step, 0.000443251 hours remaining, 245.945312 MB of memory in use. ENERGY: 84920 2774.0140 15061.6003 14314.6854 182.8554 -229092.9433 7393.0103 98.7576 0.0000 34264.3681 -155003.6520 196.9178 -189268.0201 -154760.6099 196.6276 -205.5905 -178.8682 746747.3132 -23.1221 -22.9108 PRESSURE: 84960 -118.413 -181.892 -142.106 -145.076 -117.74 45.1059 -101.618 95.9683 -103.913 GPRESSURE: 84960 -78.3442 -164.732 -71.833 -193.943 -15.5759 62.2096 -181.703 33.367 -133.05 PRESSAVG: 84960 -21.3393 25.7546 -59.6084 52.462 14.7947 23.4748 -16.9439 121.214 -23.7225 GPRESSAVG: 84960 -15.1629 20.6276 -65.9059 53.4771 9.46134 28.3393 -10.0134 114.97 -25.1991 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84960 CPU: 507.76, 0.00580061/step Wall: 507.76, 0.00580061/step, 0.000386707 hours remaining, 245.945312 MB of memory in use. ENERGY: 84960 2769.0590 15087.3906 14265.9456 188.1831 -229015.5411 7518.7554 102.0446 0.0000 34172.0926 -154912.0702 196.3875 -189084.1628 -154675.0067 196.8182 -113.3552 -75.6566 747014.9651 -10.0890 -10.3002 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 85000 WRITING COORDINATES TO RESTART FILE AT STEP 85000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 85000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 85000 -407.085 83.8794 -18.6983 100.723 -228.078 -42.7449 70.3505 -64.4909 8.35525 GPRESSURE: 85000 -289.236 101.169 -1.55261 69.7694 -255.586 -105.584 -8.6678 -22.5905 3.28871 PRESSAVG: 85000 13.324 2.12403 -67.0555 36.6043 42.734 40.9473 2.6113 52.3804 -29.064 GPRESSAVG: 85000 6.80491 8.78782 -56.9797 25.2468 45.069 41.9888 3.47215 49.8628 -25.532 TIMING: 85000 CPU: 508.175, 0.0103778/step Wall: 508.175, 0.0103778/step, 0.000576546 hours remaining, 246.070312 MB of memory in use. ENERGY: 85000 2852.5717 15041.7566 14337.4470 175.4832 -229278.7585 7591.6967 98.5028 0.0000 34409.4521 -154771.8484 197.7516 -189181.3005 -154522.0893 196.9427 -208.9359 -180.5112 746363.6072 8.9980 8.7806 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 85000 PRESSURE: 85040 8.92149 -40.926 -132.194 -47.3733 -62.6143 298.809 -75.9765 206.516 -254.37 GPRESSURE: 85040 3.72196 -2.17705 -9.67682 -145.593 8.13686 337.328 -125.947 187.478 -233.933 PRESSAVG: 85040 -95.1763 -29.2097 -117.02 -32.2334 24.4129 83.7067 -46.0676 15.2456 -26.4021 GPRESSAVG: 85040 -91.2301 -37.7145 -128.716 -19.47 19.8149 82.3511 -55.4093 20.7602 -25.5063 TIMING: 85040 CPU: 508.407, 0.00579497/step Wall: 508.407, 0.00579497/step, 0.000257554 hours remaining, 246.070312 MB of memory in use. ENERGY: 85040 2812.8389 15094.8098 14255.0199 188.7200 -229190.4416 7600.7601 96.0770 0.0000 34346.7440 -154795.4720 197.3912 -189142.2160 -154551.3528 197.3641 -102.6877 -74.0248 746828.8636 -32.3885 -32.3072 PRESSURE: 85080 -143.026 -97.7497 53.7841 -86.0196 144.873 19.3911 92.6251 -85.1266 -254.236 GPRESSURE: 85080 19.3651 -28.2508 73.4197 -140.986 118.603 90.2544 82.4571 -125.617 -300.683 PRESSAVG: 85080 -50.6059 -53.9011 -9.24372 -47.0373 140.323 150.223 44.3192 48.977 -54.3697 GPRESSAVG: 85080 -56.8744 -46.8196 -1.47652 -55.5227 144.085 149.82 48.5251 51.1817 -51.68 TIMING: 85080 CPU: 508.638, 0.00578305/step Wall: 508.638, 0.00578305/step, 0.000192768 hours remaining, 246.070312 MB of memory in use. ENERGY: 85080 2804.4401 15101.7278 14268.2961 189.1158 -229220.6816 7599.0170 90.3121 0.0000 34327.6693 -154840.1033 197.2816 -189167.7726 -154594.7085 197.2880 -84.1297 -54.2382 746959.6852 11.7825 11.8434 PRESSURE: 85120 -131.292 -229.139 -83.2102 -181.481 59.014 264.887 -73.7716 144.374 -239.71 GPRESSURE: 85120 -74.9782 -277.683 -98.5566 -188.511 132.517 280.995 -103.556 185.238 -278.422 PRESSAVG: 85120 -9.8112 -50.8288 72.6673 -20.965 80.5477 204.624 88.0174 86.3735 15.0782 GPRESSAVG: 85120 -1.55072 -53.0648 65.765 -19.8071 82.0033 205.414 91.2467 77.7071 5.6421 TIMING: 85120 CPU: 508.867, 0.00571411/step Wall: 508.867, 0.00571411/step, 0.00012698 hours remaining, 246.070312 MB of memory in use. ENERGY: 85120 2793.3886 15091.5927 14274.3475 174.5447 -229317.7448 7636.7024 88.9218 0.0000 34349.5699 -154908.6771 197.4075 -189258.2470 -154658.7443 197.2033 -103.9959 -73.6276 746933.2436 28.6049 28.6982 PRESSURE: 85160 -72.3546 131.825 208.609 179.097 27.2856 -34.5902 241.924 -88.2598 314.858 GPRESSURE: 85160 -57.2055 91.0459 264.401 114.989 68.896 -78.2728 89.8397 -137.06 364.16 PRESSAVG: 85160 0.435278 -70.8153 36.1767 -20.8885 -15.2176 3.18002 63.3022 -95.9247 12.7072 GPRESSAVG: 85160 -7.07958 -77.2797 43.6019 -20.0372 -15.1919 0.335404 55.9098 -94.8716 20.0702 TIMING: 85160 CPU: 509.097, 0.00575937/step Wall: 509.097, 0.00575937/step, 6.39929e-05 hours remaining, 246.070312 MB of memory in use. ENERGY: 85160 2760.5241 14972.6597 14292.1996 167.2548 -229401.3737 7811.1358 95.9420 0.0000 34387.9333 -154913.7244 197.6279 -189301.6577 -154664.2029 196.8416 89.9296 125.2836 746084.9239 -0.6917 -0.7338 PRESSURE: 85200 238.823 36.1421 63.3001 93.5884 -155.782 -108.724 71.6235 -64.4435 -33.5854 GPRESSURE: 85200 200.932 176.048 43.6589 -7.37161 -81.3075 -65.6829 101.779 -48.7698 11.9089 PRESSAVG: 85200 92.8702 -46.2657 0.454348 8.21144 -27.7379 47.4476 18.2231 45.3954 -4.80319 GPRESSAVG: 85200 96.8946 -35.3566 -6.99521 4.0684 -28.0453 49.959 32.7652 46.0536 -7.81991 TIMING: 85200 CPU: 509.327, 0.00574037/step Wall: 509.327, 0.00574037/step, 0 hours remaining, 246.070312 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: 85200 2786.0355 15187.1217 14282.1926 180.2638 -229134.7855 7421.9432 89.3717 0.0000 34250.2216 -154937.6354 196.8365 -189187.8569 -154695.0388 197.0772 16.4853 43.8446 746199.4899 20.1097 20.3431 TCL: Setting parameter langevintemp to 201 TCL: Setting parameter langevinpistontemp to 201 TCL: Running for 600 steps PRESSURE: 85200 236.425 35.6159 61.4754 93.0622 -158.215 -110.444 69.7984 -66.1624 -30.5382 GPRESSURE: 85200 201.09 175.887 43.8576 -7.53287 -80.9042 -65.6481 101.977 -48.7346 11.5849 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 85200 2786.0355 15187.1217 14282.1926 180.2638 -229134.7859 7421.9432 89.3717 0.0000 34249.3462 -154938.5112 196.8315 -189187.8574 -154696.5446 196.8315 15.8906 43.9235 746199.4899 15.8906 43.9235 PRESSURE: 85240 -317.956 -66.4033 -36.8956 -12.8324 -149.873 -126.905 -36.7887 -41.9205 -119.113 GPRESSURE: 85240 -287.246 -50.3894 -44.6889 -83.6309 -145.861 -90.8607 -67.8755 -142.429 -54.0447 PRESSAVG: 85240 14.4458 -38.768 64.6962 19.7526 23.7512 -131.865 73.5907 -56.3264 -11.3031 GPRESSAVG: 85240 8.45341 -45.3639 70.892 19.4257 22.1711 -140.391 62.448 -47.8578 -3.68985 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 85240 CPU: 509.567, 0.00570183/step Wall: 509.567, 0.00570182/step, 0.000886949 hours remaining, 246.070312 MB of memory in use. ENERGY: 85240 2811.6726 15131.1223 14249.4363 169.2742 -229095.4768 7492.8395 98.6253 0.0000 34231.1684 -154911.3382 196.7270 -189142.5065 -154662.3487 196.7613 -195.6477 -162.3839 746066.0969 8.9646 8.9782 PRESSURE: 85280 6.83393 -105.407 102.94 -69.6103 -213.967 71.7848 100.987 116.098 -279.63 GPRESSURE: 85280 21.8642 16.8419 105.796 -20.7641 -121.868 42.6364 -1.95554 78.6147 -293.285 PRESSAVG: 85280 -50.2014 -34.4868 -15.9821 7.36331 -65.2823 -71.0561 -19.1311 -2.35009 -25.3886 GPRESSAVG: 85280 -44.3913 -23.1841 -14.3836 7.11428 -62.2439 -60.3713 -22.5989 -16.5876 -33.3518 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 85280 CPU: 509.794, 0.00567751/step Wall: 509.794, 0.00567752/step, 0.000820086 hours remaining, 246.070312 MB of memory in use. ENERGY: 85280 2737.5617 15152.5007 14307.1302 174.0411 -229053.6552 7471.2897 98.3603 0.0000 34189.9093 -154922.8622 196.4899 -189112.7716 -154682.0083 196.7199 -162.2545 -131.0963 746872.4223 -46.9574 -46.6623 PRESSURE: 85320 137.384 22.0515 -199.968 37.1493 83.8795 12.2526 -186.754 4.26095 -51.1194 GPRESSURE: 85320 141.002 -10.8149 -206.102 -34.0792 107.872 41.6625 -114.65 -66.5469 32.9109 PRESSAVG: 85320 -22.8381 -97.0972 -38.8257 -66.772 -1.77867 27.4361 -35.2995 35.9713 12.6522 GPRESSAVG: 85320 -23.3558 -103.057 -45.4309 -58.1032 -6.72499 19.997 -24.3479 47.7716 18.0535 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 85320 CPU: 510.023, 0.00571388/step Wall: 510.023, 0.00571389/step, 0.000761852 hours remaining, 246.070312 MB of memory in use. ENERGY: 85320 2740.4393 15111.8654 14277.6585 189.5000 -229386.3351 7752.7053 99.5754 0.0000 34309.9182 -154904.6730 197.1796 -189214.5912 -154664.1807 196.9611 56.7148 93.9283 745113.4274 -3.9882 -4.0091 PRESSURE: 85360 -240.861 -98.1311 -71.9279 -98.022 176.066 -99.668 -47.4011 -141.95 56.7306 GPRESSURE: 85360 -213.595 -24.3507 -10.8369 -7.21081 184.769 -81.7883 89.9152 -74.1717 110.745 PRESSAVG: 85360 38.9999 -14.8082 -52.8433 -15.3515 137.588 -38.742 -35.3009 -72.5635 -21.5883 GPRESSAVG: 85360 40.5671 -17.2806 -43.4879 -21.7774 138.773 -36.6797 -41.711 -73.1067 -25.3554 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 85360 CPU: 510.248, 0.00563563/step Wall: 510.248, 0.00563563/step, 0.000688799 hours remaining, 246.070312 MB of memory in use. ENERGY: 85360 2786.2489 15120.9679 14293.7443 179.9692 -229606.8153 7810.3887 96.9756 0.0000 34396.5918 -154921.9288 197.6777 -189318.5206 -154675.8243 197.2572 -2.6880 27.3065 744696.6152 51.6664 51.3281 PRESSURE: 85400 56.3152 -72.3301 -223.864 -69.6786 101.898 -41.8784 -239.387 -19.795 -78.7983 GPRESSURE: 85400 32.5866 -88.443 -216.352 -227.997 130.237 -88.3391 -219.429 -100.073 -1.32466 PRESSAVG: 85400 -68.6808 -32.2277 -13.5487 -26.746 -39.1459 56.6204 -8.45108 44.1858 -6.68576 GPRESSAVG: 85400 -75.9958 -25.6883 -25.8367 -23.5287 -38.0476 53.8174 -5.92907 44.3829 -0.803482 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 85400 CPU: 510.476, 0.00570175/step Wall: 510.476, 0.00570175/step, 0.000633528 hours remaining, 246.070312 MB of memory in use. ENERGY: 85400 2768.5462 15117.3597 14262.1234 170.3992 -229071.4185 7412.6434 90.8417 0.0000 34313.8745 -154935.6305 197.2023 -189249.5050 -154684.4108 196.6672 26.4715 53.8331 745996.5917 -38.1708 -38.2823 PRESSURE: 85440 81.9084 -28.0213 -5.38451 -10.5485 112.976 -25.0674 -53.1577 19.9932 -124.66 GPRESSURE: 85440 127.722 56.5147 45.8251 5.53285 167.042 -1.97133 0.288351 2.53166 -118.796 PRESSAVG: 85440 -14.552 -47.5249 -6.29832 -41.1299 -20.5727 -27.0109 -33.4519 14.6502 20.0191 GPRESSAVG: 85440 -9.25424 -53.0398 0.97783 -47.7398 -19.3674 -18.8468 -37.3692 8.17674 14.452 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 85440 CPU: 510.705, 0.00570632/step Wall: 510.705, 0.00570631/step, 0.000570631 hours remaining, 246.070312 MB of memory in use. ENERGY: 85440 2758.1615 15116.5297 14300.1459 188.4222 -229076.9372 7419.4357 94.7718 0.0000 34297.8350 -154901.6354 197.1101 -189199.4704 -154660.3768 196.6941 23.4079 58.6560 745195.9891 -5.0352 -4.7232 PRESSURE: 85480 -275.741 133.264 -256.279 138.483 3.83442 0.313901 -293.303 17.9977 21.2292 GPRESSURE: 85480 -256.558 54.9119 -345.49 77.8848 12.3808 -24.2011 -255.046 168.086 79.0735 PRESSAVG: 85480 41.1657 -63.0373 1.46308 -44.559 -71.2544 82.2318 -56.2309 117.745 -24.6984 GPRESSAVG: 85480 40.9354 -70.1583 -1.31799 -34.6095 -75.2828 84.6146 -57.9038 118.79 -22.0044 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 85480 CPU: 510.933, 0.00571322/step Wall: 510.933, 0.00571323/step, 0.000507842 hours remaining, 246.070312 MB of memory in use. ENERGY: 85480 2832.6589 15170.3123 14319.9719 167.6494 -229254.1179 7540.9747 100.6942 0.0000 34228.2302 -154893.6262 196.7101 -189121.8564 -154653.6786 197.1017 -83.5592 -55.0344 745715.2468 -18.2624 -18.7839 PRESSURE: 85520 -10.4792 -175.764 39.3547 -197.266 -214.458 -86.5252 41.6112 -123.277 -38.5069 GPRESSURE: 85520 13.0345 -147.38 76.2275 -115.018 -165.707 -81.949 -1.9899 -84.1513 -9.71773 PRESSAVG: 85520 -22.9434 39.2948 -42.9331 32.914 3.85446 40.7111 -64.7443 39.2401 2.32757 GPRESSAVG: 85520 -26.1325 39.1296 -39.3165 36.5485 8.63839 36.8082 -59.153 43.1505 1.30889 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 85520 CPU: 511.162, 0.00571114/step Wall: 511.162, 0.00571114/step, 0.0004442 hours remaining, 246.070312 MB of memory in use. ENERGY: 85520 2820.2949 15189.3718 14317.9502 153.9262 -229213.3635 7598.3960 99.7534 0.0000 34142.6547 -154891.0162 196.2183 -189033.6709 -154651.8016 197.1187 -87.8148 -54.1302 745496.8695 -5.5871 -5.3951 PRESSURE: 85560 331.077 153.342 -80.1411 124.344 18.2949 157.211 -70.8588 126.46 -431.87 GPRESSURE: 85560 336.302 100.11 -60.0825 103.349 50.4444 188.933 -43.7075 8.68166 -374.722 PRESSAVG: 85560 36.8361 58.1148 -9.17694 32.6954 25.8162 49.0818 8.97767 10.1595 -50.4182 GPRESSAVG: 85560 41.5225 63.7048 -8.52854 26.4501 23.2152 52.7692 4.94731 8.22295 -53.0924 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 85560 CPU: 511.39, 0.00571784/step Wall: 511.39, 0.00571783/step, 0.000381188 hours remaining, 246.070312 MB of memory in use. ENERGY: 85560 2832.8322 15205.5170 14261.8523 183.7869 -229430.0385 7733.0625 97.5198 0.0000 34272.6600 -154842.8079 196.9654 -189115.4679 -154604.7695 197.1713 -27.4993 4.0081 745220.6924 4.0780 3.8818 PRESSURE: 85600 -144.103 183.878 43.6801 183.75 174.231 222.807 42.4442 188.217 276.656 GPRESSURE: 85600 -84.18 210.846 -4.64456 180.199 187.148 164.595 44.0176 221.688 304.025 PRESSAVG: 85600 17.2435 -24.7084 -25.5259 -38.5845 -4.73829 44.1332 -24.7636 20.2735 53.3477 GPRESSAVG: 85600 14.8023 -21.0293 -27.7563 -43.8967 -7.29785 37.1373 -28.6538 24.7227 57.7538 TIMING: 85600 CPU: 511.617, 0.00566125/step Wall: 511.617, 0.00566126/step, 0.000314515 hours remaining, 246.070312 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: 85600 2761.5478 15134.5390 14277.5604 186.5108 -229415.9437 7825.7016 93.2758 0.0000 34282.4658 -154854.3425 197.0218 -189136.8083 -154613.2826 197.0023 102.2612 135.6644 745128.2735 21.9510 21.7527 PRESSURE: 85640 -77.3031 -83.9541 96.8402 -73.0593 -207.079 -72.034 139.063 -99.0096 -187.076 GPRESSURE: 85640 19.6052 -74.496 83.9765 40.3504 -234.318 -41.6271 139.985 1.27665 -170.686 PRESSAVG: 85640 -79.5426 51.0196 8.23593 55.9915 93.5907 124.25 31.7913 86.4294 -39.5554 GPRESSAVG: 85640 -76.5944 47.7737 12.1423 60.7351 92.3787 124.892 42.6785 76.7592 -39.7171 TIMING: 85640 CPU: 511.847, 0.00576387/step Wall: 511.847, 0.00576387/step, 0.000256172 hours remaining, 246.070312 MB of memory in use. ENERGY: 85640 2820.2922 15121.6925 14289.1777 184.1269 -229104.0027 7511.0873 85.2826 0.0000 34245.6908 -154846.6527 196.8105 -189092.3435 -154602.3379 197.3435 -157.1527 -128.4664 746254.9384 -8.5024 -7.9776 PRESSURE: 85680 99.422 -107.807 -31.4508 -108.183 58.5229 -25.1811 28.3389 -11.0967 -111.914 GPRESSURE: 85680 99.9111 -189.581 -67.0423 -114.561 112.558 15.1023 53.4474 -71.3795 -95.796 PRESSAVG: 85680 -22.943 -22.5778 -40.1748 -19.9957 -13.1751 6.86532 5.69403 -1.65304 34.003 GPRESSAVG: 85680 -23.6275 -16.2447 -50.8597 -25.4493 -13.4775 9.61298 -1.60613 11.2463 35.5757 TIMING: 85680 CPU: 512.077, 0.00574318/step Wall: 512.077, 0.00574318/step, 0.000191439 hours remaining, 246.070312 MB of memory in use. ENERGY: 85680 2782.3936 15153.3097 14317.2455 164.8628 -229102.6470 7479.0021 91.1522 0.0000 34259.2535 -154855.4277 196.8884 -189114.6812 -154611.0740 197.1806 15.3436 38.8910 745685.0925 -0.7050 -0.5098 PRESSURE: 85720 -126.691 212.125 -38.7664 192.87 -92.7755 213.797 -12.9901 215.405 149.645 GPRESSURE: 85720 -19.7503 195.355 -74.5711 225.597 -88.1763 207.873 -21.3726 218.53 147.472 PRESSAVG: 85720 11.5472 -64.1365 -36.8438 -70.9861 -27.9125 81.3976 6.64125 101.963 -12.1667 GPRESSAVG: 85720 10.8994 -66.8554 -27.8094 -66.4796 -23.6723 81.1748 13.1294 95.8287 -17.025 TIMING: 85720 CPU: 512.304, 0.00567906/step Wall: 512.304, 0.00567905/step, 0.000126201 hours remaining, 246.070312 MB of memory in use. ENERGY: 85720 2807.5280 15197.0396 14251.3038 180.7100 -229214.8522 7646.5586 103.1251 0.0000 34253.7479 -154774.8393 196.8568 -189028.5872 -154531.8617 197.3155 -23.2736 13.1817 744910.0892 -9.5107 -9.9326 PRESSURE: 85760 -75.0945 60.5054 -131.213 44.6082 -176.595 -84.0753 -89.4968 -86.4243 -95.6617 GPRESSURE: 85760 -85.0566 100.395 -185.352 45.7408 -133.542 -48.875 -73.7061 -125.555 -36.2597 PRESSAVG: 85760 -65.8997 57.0732 -5.11334 36.536 52.9235 74.1795 30.7565 66.6725 25.4817 GPRESSAVG: 85760 -68.8415 53.9887 -11.3671 34.1042 49.9466 72.2375 20.3572 63.503 31.8619 TIMING: 85760 CPU: 512.534, 0.0057392/step Wall: 512.534, 0.00573921/step, 6.3769e-05 hours remaining, 246.070312 MB of memory in use. ENERGY: 85760 2759.5970 15164.7733 14266.8563 174.1917 -228855.2458 7451.2986 105.1247 0.0000 34190.6455 -154742.7587 196.4941 -188933.4042 -154494.3329 197.2702 -115.7838 -84.9529 745391.6123 4.1685 4.3223 PRESSURE: 85800 -143.587 30.6191 -129.972 49.6825 -385.742 59.3505 -82.9401 72.147 -127.435 GPRESSURE: 85800 -119.502 49.4329 -152.562 82.8212 -336.07 88.9006 -43.2496 -12.9835 -102.207 PRESSAVG: 85800 3.40229 52.9 -18.6865 56.3846 -57.1505 -21.9377 20.5783 -18.3886 26.5028 GPRESSAVG: 85800 4.27562 63.2384 -13.4579 57.2017 -53.7131 -26.1563 27.6967 -10.8676 23.0876 TIMING: 85800 CPU: 512.761, 0.00569064/step Wall: 512.761, 0.00569064/step, 0 hours remaining, 246.070312 MB of memory in use. ENERGY: 85800 2813.5274 15074.8947 14200.9494 188.4848 -229058.5890 7422.5797 96.6050 0.0000 34534.8807 -154726.6675 198.4724 -189261.5482 -154479.3339 197.4214 -218.9211 -185.9265 746143.2332 -9.0818 -8.7833 TCL: Setting parameter langevintemp to 202 TCL: Setting parameter langevinpistontemp to 202 TCL: Running for 600 steps PRESSURE: 85800 -142.264 31.1942 -129.03 50.2577 -384.619 57.3423 -81.9985 70.1389 -127.792 GPRESSURE: 85800 -119.89 50.1977 -152.351 83.5862 -335.826 88.5936 -43.0376 -13.2904 -101.729 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 85800 2813.5274 15074.8947 14200.9494 188.4848 -229058.5887 7422.5797 96.6050 0.0000 34534.0059 -154727.5420 198.4674 -189261.5478 -154482.6805 198.4674 -218.2251 -185.8151 746143.2332 -218.2251 -185.8151 PRESSURE: 85840 -424.971 62.6745 -92.2297 95.0521 -165.363 -172.233 -26.1899 -119.622 -303.87 GPRESSURE: 85840 -363.702 68.7098 -108.009 7.25349 -129.302 -152.816 8.15319 -164.845 -286.906 PRESSAVG: 85840 -19.3108 13.6333 -73.1712 42.5696 -7.14476 -25.5168 -20.7591 13.22 -0.255029 GPRESSAVG: 85840 -11.8807 0.774047 -71.4496 48.6953 -14.0462 -15.6749 -19.722 13.8635 -1.37288 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 85840 CPU: 513.003, 0.00573071/step Wall: 513.003, 0.00573071/step, 0.000891443 hours remaining, 246.070312 MB of memory in use. ENERGY: 85840 2797.3656 15071.6314 14267.0008 181.9325 -229062.6991 7526.2109 101.2123 0.0000 34318.1723 -154799.1733 197.2270 -189117.3456 -154546.7483 197.2258 -298.0679 -259.9701 746073.3489 -8.9035 -9.0999 PRESSURE: 85880 -212.784 -123.389 -292.257 -110.179 -2.52315 -148.125 -240.062 -66.0015 -38.718 GPRESSURE: 85880 -158.022 -107.948 -285.262 -33.1482 -2.49488 -178.656 -205.747 -104.026 -9.13982 PRESSAVG: 85880 -137.586 -87.8531 -121.781 -71.74 66.3741 -57.9716 -48.4994 8.55972 -20.5423 GPRESSAVG: 85880 -144.68 -82.4444 -124.491 -73.0341 73.8947 -65.873 -43.9248 6.83801 -20.3984 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 85880 CPU: 513.232, 0.00571978/step Wall: 513.232, 0.00571978/step, 0.00082619 hours remaining, 246.070312 MB of memory in use. ENERGY: 85880 2781.6859 15077.7510 14307.3458 173.8283 -229166.9480 7605.3686 92.7376 0.0000 34376.0514 -154752.1794 197.5596 -189128.2308 -154505.5622 197.4457 -84.6751 -56.5523 745406.5854 -30.5849 -30.3946 PRESSURE: 85920 -72.5771 2.32786 103.826 9.43493 -75.5037 159.299 145.819 219.93 -398.088 GPRESSURE: 85920 -64.5578 10.4793 82.3478 -24.8846 -22.6613 172.96 136.488 284.953 -374.552 PRESSAVG: 85920 -19.3867 -95.3262 -92.4069 -72.0218 -36.6829 -31.4488 -54.5281 46.343 45.1028 GPRESSAVG: 85920 -16.9461 -101.303 -92.3201 -70.7327 -40.6347 -34.0707 -61.4117 49.981 45.8769 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 85920 CPU: 513.459, 0.00567536/step Wall: 513.459, 0.00567535/step, 0.000756714 hours remaining, 246.070312 MB of memory in use. ENERGY: 85920 2816.4720 15061.8851 14296.5455 182.7952 -229060.6147 7527.4788 92.4040 0.0000 34363.8041 -154719.2300 197.4893 -189083.0341 -154467.1725 197.5700 -182.0562 -153.9237 745903.8337 -3.6556 -3.9013 PRESSURE: 85960 -358.704 71.4096 16.6806 59.6653 -23.6117 74.069 52.5794 125.798 -72.0033 GPRESSURE: 85960 -197.199 23.6393 44.046 123.845 -125 31.6583 75.6299 119.589 -29.8652 PRESSAVG: 85960 -7.53325 -72.9724 49.1741 -82.065 48.1306 14.0827 82.8166 81.7325 2.702 GPRESSAVG: 85960 -5.30073 -64.5919 48.4502 -80.9792 43.849 21.9067 85.8479 76.2252 4.63385 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 85960 CPU: 513.686, 0.00567441/step Wall: 513.686, 0.0056744/step, 0.000693538 hours remaining, 246.070312 MB of memory in use. ENERGY: 85960 2748.1883 15173.5704 14362.7027 168.5938 -228741.4094 7135.4061 93.7579 0.0000 34347.8408 -154711.3496 197.3975 -189059.1903 -154472.6992 197.5564 -151.4397 -117.3547 745906.2921 14.4331 14.3940 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 86000 WRITING COORDINATES TO RESTART FILE AT STEP 86000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 86000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 86000 -69.4925 -10.5594 28.616 -38.9517 -43.0291 -91.894 74.5487 -57.2752 -585.068 GPRESSURE: 86000 -59.7267 84.6867 -65.6431 -9.25426 -21.3379 -12.1127 58.7894 -94.5586 -523.104 PRESSAVG: 86000 -2.29247 24.7835 -23.3822 9.15347 0.282058 58.7648 23.1478 97.1481 -14.8287 GPRESSAVG: 86000 -0.838006 24.9217 -26.5084 12.8263 5.34679 53.2256 26.763 99.753 -22.5445 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 86000 CPU: 513.997, 0.00777979/step Wall: 513.997, 0.00777979/step, 0.000864421 hours remaining, 246.070312 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: 86000 2841.1133 15082.3444 14316.8285 185.0041 -229072.6769 7569.5059 94.8027 0.0000 34294.4633 -154688.6148 197.0908 -188983.0780 -154444.6672 197.5460 -232.5300 -201.3895 745622.9262 -5.6130 -6.0119 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86000 PRESSURE: 86040 -94.7167 138.098 -33.8831 109.318 17.0448 -18.3856 -23.6172 -10.7178 -103.344 GPRESSURE: 86040 -39.2282 60.376 -4.22601 14.0281 -0.450444 -7.04703 -37.2551 -39.7217 -63.3024 PRESSAVG: 86040 -49.5418 -28.0248 -6.34193 -51.6296 -2.3273 40.8046 25.9156 61.6346 15.1371 GPRESSAVG: 86040 -48.3183 -33.5982 -3.64498 -58.2134 -7.39297 39.7331 16.1079 56.9535 18.1984 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 86040 CPU: 514.226, 0.00571467/step Wall: 514.226, 0.00571468/step, 0.000571468 hours remaining, 246.070312 MB of memory in use. ENERGY: 86040 2790.7096 15185.8269 14297.4449 170.7633 -229187.4240 7485.9073 99.1853 0.0000 34451.9127 -154705.6741 197.9956 -189157.5868 -154461.5868 197.5026 -60.3387 -34.3270 744459.2897 -12.2440 -12.5043 PRESSURE: 86080 172.108 -71.622 14.6445 -113.884 350.967 216.412 -2.20224 243.903 292.555 GPRESSURE: 86080 182.105 -14.3861 135.423 -112.936 360.204 215.629 9.84613 218.071 360.11 PRESSAVG: 86080 -14.0644 28.9366 -1.23309 -11.9128 14.1868 -19.6347 -14.574 -5.76801 15.5703 GPRESSAVG: 86080 -15.4353 34.5044 -2.83562 -13.1051 17.5923 -19.7433 -10.7342 -0.369375 15.4456 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 86080 CPU: 514.452, 0.00564151/step Wall: 514.452, 0.00564151/step, 0.000501467 hours remaining, 246.070312 MB of memory in use. ENERGY: 86080 2814.3925 15268.1760 14306.4685 192.3733 -229484.5822 7782.6602 96.9189 0.0000 34388.4644 -154635.1284 197.6310 -189023.5928 -154395.8827 197.9665 271.8771 300.8064 743451.0454 5.2309 5.8675 PRESSURE: 86120 -203.015 90.6311 71.1698 34.3428 79.3942 255.317 49.666 254.616 -172.62 GPRESSURE: 86120 -142.837 -11.4353 59.4921 97.8795 54.0751 289.36 36.3111 275.368 -117.338 PRESSAVG: 86120 -94.1923 11.9412 -24.7507 -47.2467 92.9219 -15.2395 -39.5349 -5.60389 11.7535 GPRESSAVG: 86120 -96.8632 3.15426 -20.7494 -49.1812 92.7934 -9.99501 -38.7581 -10.4846 13.6994 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 86120 CPU: 514.679, 0.00569775/step Wall: 514.679, 0.00569775/step, 0.000443158 hours remaining, 246.070312 MB of memory in use. ENERGY: 86120 2803.6707 15205.8353 14318.7651 192.9399 -229104.8638 7587.4879 91.5606 0.0000 34362.5976 -154542.0067 197.4823 -188904.6043 -154304.7113 197.9604 -98.7472 -68.7000 744469.2327 3.4943 3.2098 PRESSURE: 86160 -119.387 4.42404 -26.9565 -11.2217 187.706 116.09 -25.6274 103.988 366.85 GPRESSURE: 86160 -39.031 7.82925 -70.3673 -16.5698 126.421 64.5096 -34.7243 27.2617 434.968 PRESSAVG: 86160 -75.4647 -4.78569 8.38412 -37.1922 159.53 130.944 -7.10007 128.267 18.0063 GPRESSAVG: 86160 -72.4093 0.4902 4.3225 -30.6086 159.73 128.294 -7.08742 131.96 15.8213 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 86160 CPU: 514.907, 0.00569822/step Wall: 514.907, 0.00569823/step, 0.000379882 hours remaining, 246.070312 MB of memory in use. ENERGY: 86160 2758.2748 15314.2546 14287.5466 182.3790 -229368.6328 7781.2001 92.0549 0.0000 34470.5009 -154482.4219 198.1024 -188952.9227 -154238.4270 198.2543 145.0562 174.1196 743296.3177 34.0239 34.3806 PRESSURE: 86200 -31.7503 -70.0707 -180.351 -55.4324 -114.516 208.072 -177.405 149.68 -108.03 GPRESSURE: 86200 -27.9764 -37.068 -204.714 34.0578 2.88343 211.48 -178.047 152.314 -122.067 PRESSAVG: 86200 60.4515 -17.6866 -37.1806 -15.1607 35.9024 74.3358 -26.1701 29.0254 -71.4964 GPRESSAVG: 86200 57.3273 -21.3781 -32.6962 -19.8354 39.4314 74.2708 -32.469 31.8422 -72.0094 TIMING: 86200 CPU: 515.134, 0.00565843/step Wall: 515.134, 0.00565843/step, 0.000314357 hours remaining, 246.070312 MB of memory in use. ENERGY: 86200 2842.9060 15161.6480 14324.4793 185.5968 -228751.4159 7284.9469 94.3830 0.0000 34341.7425 -154515.7134 197.3625 -188857.4559 -154274.9598 198.0802 -84.7655 -49.0534 744291.6733 8.2858 8.2498 PRESSURE: 86240 -151.276 -62.9242 -155.665 -33.5286 -49.6702 50.5481 -135.679 -20.4497 17.3849 GPRESSURE: 86240 -87.8564 -55.9721 -201.928 -60.2857 -89.727 14.0885 -180.705 157.005 64.9546 PRESSAVG: 86240 -43.679 -65.6498 -42.2098 -42.9161 36.9319 106.547 -37.3006 43.0835 41.5484 GPRESSAVG: 86240 -45.4187 -56.7474 -50.632 -44.5006 35.1079 110.139 -32.4595 34.2328 45.1404 TIMING: 86240 CPU: 515.363, 0.00573852/step Wall: 515.363, 0.00573851/step, 0.000255045 hours remaining, 246.070312 MB of memory in use. ENERGY: 86240 2770.7096 15224.6367 14289.0398 178.3581 -228781.2430 7354.4563 96.0769 0.0000 34410.7482 -154457.2173 197.7590 -188867.9655 -154213.7033 197.8906 -61.1872 -37.5429 744607.7715 11.6004 11.6099 PRESSURE: 86280 -322.639 -174.505 132.681 -160.986 112.914 67.2171 212.283 -11.7816 178.773 GPRESSURE: 86280 -206.6 -198.403 216.052 -41.8762 178.544 75.3903 271.917 147.143 101.69 PRESSAVG: 86280 66.4852 -71.6066 -77.0764 -44.8509 -23.1205 163.474 -35.3869 92.6149 -12.5336 GPRESSAVG: 86280 69.9119 -72.4786 -71.0814 -48.2566 -21.4986 157.339 -36.6248 100.376 -17.524 TIMING: 86280 CPU: 515.59, 0.00567812/step Wall: 515.59, 0.00567812/step, 0.000189271 hours remaining, 246.070312 MB of memory in use. ENERGY: 86280 2822.0785 15048.9970 14289.2606 188.6107 -228745.8969 7354.8517 99.2817 0.0000 34458.3869 -154484.4297 198.0328 -188942.8166 -154242.7663 198.3727 -10.3172 24.5447 744712.6223 10.2770 10.2964 PRESSURE: 86320 -311.474 5.406 -152.003 25.9562 -20.9515 92.6482 -38.5194 31.4054 -62.765 GPRESSURE: 86320 -248.734 -41.217 -148.672 14.8563 -45.7657 114.041 -90.4732 -72.6221 -5.29532 PRESSAVG: 86320 -116.797 -9.5162 -53.4145 4.8035 80.6602 71.5696 56.6662 -10.7249 36.5684 GPRESSAVG: 86320 -120.269 -14.902 -57.2516 11.3449 80.7804 72.2367 64.6475 -7.37785 41.1094 TIMING: 86320 CPU: 515.819, 0.00571409/step Wall: 515.819, 0.00571409/step, 0.00012698 hours remaining, 246.070312 MB of memory in use. ENERGY: 86320 2871.3340 15216.3085 14239.9543 182.4321 -228828.0569 7258.1127 94.8169 0.0000 34548.0639 -154417.0344 198.5482 -188965.0983 -154173.4973 198.2702 -131.7303 -99.9316 745139.5347 0.1438 0.5404 PRESSURE: 86360 -198.415 277.944 159.716 298.045 43.8935 -59.1853 218.684 -78.3857 -126.867 GPRESSURE: 86360 -238.372 280.764 207.218 211.444 139.683 -77.4706 177.869 -45.2524 -90.6118 PRESSAVG: 86360 -99.5562 4.21743 -24.4575 28.3316 21.8473 56.8506 65.7986 16.3465 34.2874 GPRESSAVG: 86360 -96.5378 3.84915 -15.8953 29.5627 21.0764 62.9832 53.2052 5.39016 30.6576 TIMING: 86360 CPU: 516.048, 0.00571404/step Wall: 516.048, 0.00571404/step, 6.34894e-05 hours remaining, 246.070312 MB of memory in use. ENERGY: 86360 2796.6239 15161.4044 14292.5457 184.5344 -228525.1873 7163.9127 90.8626 0.0000 34459.7499 -154375.5537 198.0407 -188835.3036 -154132.2433 198.3531 -93.7962 -63.1003 745647.0893 -14.4738 -14.9346 PRESSURE: 86400 -153.839 -103.065 -97.8733 -95.216 97.5318 30.0108 -137.619 54.379 -316.203 GPRESSURE: 86400 -98.1963 -76.6512 -169.604 -178.448 89.5302 26.4322 -178.854 133.68 -272.428 PRESSAVG: 86400 -75.8616 27.8205 5.50019 42.3914 42.4742 -36.2242 19.8268 -18.7428 -32.2421 GPRESSAVG: 86400 -78.3398 27.8211 -7.92953 37.6408 45.1802 -42.2256 30.4414 -15.4585 -30.1004 TIMING: 86400 CPU: 516.277, 0.00573128/step Wall: 516.277, 0.00573128/step, 0 hours remaining, 246.070312 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: 86400 2829.6579 15201.5813 14270.5994 185.9732 -228643.9842 7243.4141 93.7644 0.0000 34451.6244 -154367.3695 197.9940 -188818.9939 -154123.2602 198.7584 -124.1700 -93.6982 745722.7727 -21.8765 -21.0867 TCL: Setting parameter langevintemp to 203 TCL: Setting parameter langevinpistontemp to 203 TCL: Running for 600 steps PRESSURE: 86400 -154.138 -104.39 -98.4075 -96.5416 99.1671 30.7798 -138.153 55.1479 -312.789 GPRESSURE: 86400 -98.6486 -76.8572 -169.374 -178.654 89.6714 26.8213 -178.624 134.069 -272.401 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 86400 2829.6579 15201.5813 14270.5994 185.9732 -228643.9845 7243.4141 93.7644 0.0000 34450.7250 -154368.2693 197.9888 -188818.9943 -154123.8917 197.9888 -122.5869 -93.7926 745722.7727 -122.5869 -93.7926 PRESSURE: 86440 73.9139 -100.71 -45.9247 -102.805 83.9845 95.136 -121.766 88.5395 -102.307 GPRESSURE: 86440 42.1129 -102.168 31.6797 -99.8168 133.462 34.618 -12.0622 41.7842 -33.249 PRESSAVG: 86440 67.2709 -27.7909 52.9043 -24.7193 12.7473 -2.82872 -18.2044 8.64529 37.13 GPRESSAVG: 86440 71.2273 -25.163 56.0483 -25.0918 12.3094 -5.09187 -27.6352 10.8335 33.5152 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 86440 CPU: 516.518, 0.00572751/step Wall: 516.518, 0.00572751/step, 0.000890946 hours remaining, 246.070312 MB of memory in use. ENERGY: 86440 2789.5975 15162.6254 14262.2773 162.6450 -228932.9033 7624.8003 99.9276 0.0000 34493.0785 -154337.9518 198.2322 -188831.0303 -154092.1857 198.3634 18.5304 47.4419 744900.8967 39.0494 39.0173 PRESSURE: 86480 -43.1424 14.9583 -290.25 0.372845 -31.6146 63.4753 -329.299 75.5 15.4455 GPRESSURE: 86480 -33.4372 70.3587 -377.626 21.9669 31.1833 59.9601 -354.867 124.782 43.1919 PRESSAVG: 86480 -13.7548 -12.2304 -8.091 -23.4702 43.4922 10.5201 -66.0056 5.81127 -25.6347 GPRESSAVG: 86480 -22.5366 -11.875 -7.48331 -19.6068 47.7509 19.5504 -62.871 6.96236 -21.6662 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 86480 CPU: 516.746, 0.00569341/step Wall: 516.746, 0.00569341/step, 0.000822382 hours remaining, 246.070312 MB of memory in use. ENERGY: 86480 2848.0360 15103.9860 14252.1347 185.1949 -228887.2073 7513.8407 100.3660 0.0000 34582.1755 -154301.4734 198.7442 -188883.6489 -154052.5608 198.3683 -19.7705 13.6460 744514.8400 1.3676 1.1827 PRESSURE: 86520 310.13 43.4767 290.016 9.17248 -62.7878 88.3205 306.357 143.638 -325.02 GPRESSURE: 86520 348.169 -112.33 299.718 -17.6605 -91.8407 49.4877 244.426 49.6939 -261.57 PRESSAVG: 86520 37.9211 -38.2056 -70.5148 -59.9411 -2.9218 68.359 -78.838 110.103 -4.7748 GPRESSAVG: 86520 46.099 -46.6208 -71.431 -69.9295 -11.3084 67.9885 -80.0087 97.7391 -3.74359 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 86520 CPU: 516.976, 0.0057605/step Wall: 516.976, 0.0057605/step, 0.000768066 hours remaining, 246.070312 MB of memory in use. ENERGY: 86520 2762.3774 15102.5363 14338.0310 181.2644 -228752.1030 7439.0757 90.1247 0.0000 34557.8353 -154280.8583 198.6044 -188838.6936 -154033.4824 198.5845 -25.8927 -1.7474 746001.5084 10.0748 10.3490 PRESSURE: 86560 -131.21 22.2821 -277.191 12.4413 -37.5563 150.087 -207.506 242.607 -458.269 GPRESSURE: 86560 -85.3037 72.3788 -359.582 88.7433 -9.97046 251.928 -109.573 165.201 -460.113 PRESSAVG: 86560 -10.586 38.2509 -30.7825 15.6965 -9.66493 90.6595 19.5582 155.307 -15.0571 GPRESSAVG: 86560 -16.3199 45.2784 -23.283 24.0901 -2.81472 83.4859 14.3137 167.076 -15.3739 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 86560 CPU: 517.208, 0.00580542/step Wall: 517.208, 0.00580543/step, 0.000709552 hours remaining, 246.070312 MB of memory in use. ENERGY: 86560 2823.2105 15367.6119 14252.7968 191.8433 -229057.6543 7526.2751 91.4642 0.0000 34577.1499 -154227.3028 198.7154 -188804.4526 -153988.4562 198.8950 -209.0119 -185.1290 745800.7022 -11.7693 -11.5028 PRESSURE: 86600 -8.12532 161.887 164.035 176.564 3.20074 182.19 224.795 243.495 -23.791 GPRESSURE: 86600 65.7464 157.367 126.545 26.1449 1.685 176.784 306.831 276.57 1.15316 PRESSAVG: 86600 -12.4406 19.8291 -96.6342 22.6891 23.3236 -8.96165 -27.6232 82.8941 -11.2417 GPRESSAVG: 86600 -7.20497 12.1917 -99.8659 23.0977 18.2232 -0.39692 -19.3112 84.6975 -10.9116 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 86600 CPU: 517.44, 0.00577828/step Wall: 517.44, 0.00577828/step, 0.000642031 hours remaining, 246.070312 MB of memory in use. ENERGY: 86600 2807.9946 15248.6434 14244.3484 178.8265 -228842.6805 7444.0135 92.7564 0.0000 34628.2910 -154197.8067 199.0093 -188826.0977 -153941.4191 198.5647 -9.5719 22.8615 745810.0160 -0.1196 0.0356 PRESSURE: 86640 35.6646 -19.3254 -101.433 47.9545 171.701 -258.801 -61.5801 -205.362 236.925 GPRESSURE: 86640 86.4401 -31.5026 -152.497 61.0103 218.013 -238.438 -67.4526 -73.2015 233.329 PRESSAVG: 86640 -20.4258 55.6695 20.0019 93.845 -8.36136 71.6026 69.3466 115.314 45.7322 GPRESSAVG: 86640 -23.4783 70.288 18.8041 86.9923 -1.99809 76.8795 68.9425 105.748 41.6764 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 86640 CPU: 517.666, 0.00565337/step Wall: 517.666, 0.00565338/step, 0.000565338 hours remaining, 246.070312 MB of memory in use. ENERGY: 86640 2797.2071 15119.2206 14276.2817 187.1988 -229044.0369 7700.3395 96.4824 0.0000 34762.4881 -154104.8187 199.7805 -188867.3067 -153861.9310 198.9181 148.0970 179.2606 745323.0785 5.6484 5.4000 PRESSURE: 86680 163.092 98.0453 14.0007 164.045 206.4 30.4354 61.8734 53.7154 158.793 GPRESSURE: 86680 170.287 42.6197 34.3578 78.4264 292.475 -6.92527 -6.24405 71.9857 173.447 PRESSAVG: 86680 0.377128 -117.922 -45.4308 -41.1084 61.9108 0.0110566 -8.63401 38.7898 10.7805 GPRESSAVG: 86680 4.37939 -127.56 -41.9562 -40.437 55.3767 -17.1184 -10.3949 46.9622 13.602 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 86680 CPU: 517.892, 0.00566293/step Wall: 517.892, 0.00566293/step, 0.000503372 hours remaining, 246.070312 MB of memory in use. ENERGY: 86680 2769.8661 15197.6063 14312.8987 171.5741 -228641.8182 7419.0106 99.2594 0.0000 34546.4332 -154125.1698 198.5388 -188671.6031 -153885.6586 198.6802 176.0948 212.0696 744617.1453 24.3562 24.4527 PRESSURE: 86720 310.374 79.9328 -9.89 92.7663 387.054 244.408 42.1424 219.046 260.505 GPRESSURE: 86720 410.331 135.791 -21.0774 114.3 338.366 153.673 115.713 289.615 295.962 PRESSAVG: 86720 -50.9138 25.5475 -48.4701 66.2809 56.6397 70.1375 5.92512 67.935 7.66043 GPRESSAVG: 86720 -53.8266 26.2081 -52.6924 78.3653 57.2122 79.9389 0.3389 58.4849 10.4204 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 86720 CPU: 518.121, 0.0057068/step Wall: 518.121, 0.00570679/step, 0.000443862 hours remaining, 246.070312 MB of memory in use. ENERGY: 86720 2798.2721 15151.0896 14382.3828 192.9629 -228914.5977 7533.5717 98.3846 0.0000 34702.2296 -154055.7044 199.4342 -188757.9341 -153808.2458 198.9067 319.3111 348.2196 744402.6015 4.4621 4.6020 PRESSURE: 86760 62.6696 -22.8359 -90.3764 -65.9732 209.006 141.943 2.31955 113.842 269.627 GPRESSURE: 86760 155.58 -30.8828 -183.675 -161.426 186.181 181.627 -3.00824 78.6359 290.096 PRESSAVG: 86760 34.5231 -48.6821 -154.409 -65.3039 23.4961 128.252 -76.6928 101.806 -23.8887 GPRESSAVG: 86760 33.9417 -51.4875 -152.932 -79.6338 23.6256 121.757 -64.3782 105.559 -22.4385 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 86760 CPU: 518.352, 0.00577714/step Wall: 518.352, 0.00577714/step, 0.000385142 hours remaining, 246.070312 MB of memory in use. ENERGY: 86760 2862.2051 15318.4305 14290.0726 167.0060 -228967.0815 7614.9070 101.6532 0.0000 34632.6458 -153980.1613 199.0343 -188612.8071 -153743.2994 199.1246 180.4341 210.6190 744456.9422 11.3769 11.7096 PRESSURE: 86800 -121.93 18.8966 -117.459 -31.5811 -21.1192 205.364 -39.3852 139.743 215.308 GPRESSURE: 86800 -77.7738 -91.125 -79.5876 11.5523 5.54025 154.162 -36.4939 97.7643 226.209 PRESSAVG: 86800 -86.6298 -17.9478 -88.0832 -70.8514 36.7995 95.5577 -4.81013 49.3219 2.00666 GPRESSAVG: 86800 -80.8464 -13.1069 -90.1531 -65.9791 36.7865 99.3827 2.23605 53.7437 -4.00727 TIMING: 86800 CPU: 518.581, 0.00573785/step Wall: 518.581, 0.00573785/step, 0.00031877 hours remaining, 246.070312 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: 86800 2776.4236 15259.3156 14324.0307 162.0311 -228651.5100 7388.8088 103.8778 0.0000 34690.1473 -153946.8751 199.3648 -188637.0224 -153701.6055 199.3361 24.0860 51.3250 745563.5684 -15.9412 -16.0224 PRESSURE: 86840 -142.811 -5.38032 27.1619 -75.2425 -130.764 0.557762 83.8551 5.04821 132.958 GPRESSURE: 86840 -94.6673 -82.4308 38.6026 -141.215 -116.269 98.2935 116.236 0.457148 164.17 PRESSAVG: 86840 122.538 -26.0608 10.9345 -81.0342 -38.7905 120.67 66.1009 91.8022 -28.0661 GPRESSAVG: 86840 116.965 -30.8017 12.3769 -78.9432 -37.6632 122.894 50.2961 84.6678 -22.7185 TIMING: 86840 CPU: 518.808, 0.00567053/step Wall: 518.808, 0.00567053/step, 0.000252024 hours remaining, 246.070312 MB of memory in use. ENERGY: 86840 2822.4058 15270.6796 14252.6486 189.7635 -228545.2939 7263.1390 95.8842 0.0000 34714.0268 -153936.7464 199.5020 -188650.7732 -153692.1771 199.2640 -46.8724 -15.5887 745379.2811 18.5605 18.8612 PRESSURE: 86880 134.287 -32.7845 26.9544 -150.092 -39.3629 -27.7403 72.4103 36.6144 96.1149 GPRESSURE: 86880 193.936 -6.32134 32.4474 -144.726 12.2007 -36.7728 118.637 11.0685 83.1517 PRESSAVG: 86880 -71.7415 -11.3469 -59.24 -109.173 92.5629 30.4304 -3.1953 70.1023 47.773 GPRESSAVG: 86880 -72.5275 -10.3683 -60.3165 -114.225 97.2805 27.4371 3.78948 82.1471 43.6631 TIMING: 86880 CPU: 519.036, 0.00569094/step Wall: 519.036, 0.00569094/step, 0.000189698 hours remaining, 246.070312 MB of memory in use. ENERGY: 86880 2801.1354 15186.3441 14303.1581 201.1094 -228456.3018 7165.2626 91.5311 0.0000 34800.1480 -153907.6130 199.9969 -188707.7611 -153665.1352 199.3922 63.6795 96.4296 744850.7390 22.8648 22.8053 PRESSURE: 86920 -279.239 75.5306 -167.226 -52.9324 19.4293 -78.9056 -97.8108 17.4145 213.836 GPRESSURE: 86920 -257.127 31.6388 -121.467 -92.2923 156.278 -59.695 -93.4868 28.8878 133.033 PRESSAVG: 86920 -71.3624 -4.45831 -88.9953 -133.777 4.62992 -15.2857 -34.1888 68.2881 -40.2955 GPRESSAVG: 86920 -72.6094 -4.84058 -86.1884 -126.996 -0.307969 -11.2987 -32.5154 59.1338 -33.8254 TIMING: 86920 CPU: 519.264, 0.00571621/step Wall: 519.264, 0.00571621/step, 0.000127027 hours remaining, 246.070312 MB of memory in use. ENERGY: 86920 2787.3183 15155.7882 14360.2902 174.7172 -228558.4479 7328.3484 92.4091 0.0000 34772.9278 -153886.6488 199.8405 -188659.5766 -153644.4470 199.4622 -15.3246 10.7281 744504.0826 -35.6760 -35.5810 PRESSURE: 86960 -309.486 -210.418 -142.999 -299.578 119.123 197.99 -97.7963 205.241 57.0384 GPRESSURE: 86960 -215.1 -163.14 -63.1954 -318.521 138.71 154.225 -3.73236 191.765 39.174 PRESSAVG: 86960 22.251 102.2 -113.776 -8.32537 94.9249 -10.4752 -57.4621 50.9536 -11.91 GPRESSAVG: 86960 26.7245 97.1094 -109.238 -8.58622 96.9274 -10.743 -57.825 52.189 -17.8461 TIMING: 86960 CPU: 519.492, 0.00568585/step Wall: 519.492, 0.00568585/step, 6.31761e-05 hours remaining, 246.070312 MB of memory in use. ENERGY: 86960 2780.3039 15298.3905 14374.1559 172.3125 -228258.3957 7040.3718 91.7280 0.0000 34662.3520 -153838.7812 199.2050 -188501.1331 -153593.0296 199.2770 -44.4416 -12.4052 744912.2275 35.0886 35.2686 PRESSURE: 87000 149.771 -66.5564 130.061 -104.705 67.9217 -287.537 118.324 -307.902 -94.7413 GPRESSURE: 87000 105.388 -62.4514 91.3553 -196.605 148.863 -410.338 82.0488 -218.566 -43.4497 PRESSAVG: 87000 -98.2961 -89.0263 -10.5997 -147.173 126.893 -61.6394 1.74144 -64.7506 14.3102 GPRESSAVG: 87000 -99.8997 -81.7437 -16.7567 -144.187 124.834 -68.1691 -8.56743 -60.3273 17.0924 TIMING: 87000 CPU: 519.721, 0.00572705/step Wall: 519.721, 0.00572706/step, 0 hours remaining, 246.070312 MB of memory in use. ENERGY: 87000 2811.1332 15225.5189 14278.7119 177.4066 -228475.3140 7270.3975 100.4850 0.0000 34824.0901 -153787.5708 200.1345 -188611.6609 -153537.3975 199.7529 40.9837 70.2673 745414.7822 14.3024 14.0088 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 87000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 87000 WRITING COORDINATES TO RESTART FILE AT STEP 87000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 87000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 204 TCL: Setting parameter langevinpistontemp to 204 TCL: Running for 600 steps PRESSURE: 87000 151.223 -69.8349 131.347 -107.984 68.0926 -285.763 119.61 -306.127 -94.0575 GPRESSURE: 87000 105.456 -62.8755 91.1891 -197.029 148.573 -410.484 81.8828 -218.712 -42.9527 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 87000 2811.1332 15225.5189 14278.7119 177.4066 -228475.3145 7270.3975 100.4850 0.0000 34823.1983 -153788.4632 200.1294 -188611.6614 -153540.9025 200.1294 41.7526 70.3587 745414.7822 41.7526 70.3587 PRESSURE: 87040 142.202 -179.449 28.5058 -162.496 199.998 -78.9616 -22.5507 -147.052 125.687 GPRESSURE: 87040 198.816 -160.602 -43.9015 -92.1968 226.916 -59.3716 58.3774 -113.88 148.619 PRESSAVG: 87040 -49.6372 -55.3011 43.0256 -64.0787 0.690229 1.91256 12.3873 -59.2716 -10.3523 GPRESSAVG: 87040 -46.8991 -56.7984 45.6624 -72.829 -1.94267 3.41754 23.8191 -63.328 -9.17194 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87040 CPU: 520.019, 0.00565133/step Wall: 520.019, 0.00565133/step, 0.000879096 hours remaining, 246.070312 MB of memory in use. ENERGY: 87040 2820.8780 15154.4894 14343.5899 172.3317 -228854.8771 7660.0844 98.1412 0.0000 34884.6841 -153720.6785 200.4828 -188605.3625 -153476.8904 199.9114 155.9623 191.4506 744198.6950 -19.7664 -19.3379 PRESSURE: 87080 -81.5056 -116.786 -29.2494 -76.7946 34.8438 66.4206 -76.1949 17.2577 -162.308 GPRESSURE: 87080 -79.4599 -216.288 -36.3055 -115.217 84.9921 32.0911 -66.1773 17.7702 -123.667 PRESSAVG: 87080 -20.7001 -108.008 19.9853 -75.7589 10.7814 121.473 -34.8712 53.3327 21.1727 GPRESSAVG: 87080 -23.8425 -105.434 17.9104 -72.7331 14.7842 129.59 -40.7833 55.778 20.3209 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87080 CPU: 520.248, 0.00571054/step Wall: 520.248, 0.00571054/step, 0.000824855 hours remaining, 246.070312 MB of memory in use. ENERGY: 87080 2797.5423 15235.5466 14328.7032 182.7112 -228139.4451 7117.9187 101.4017 0.0000 34729.4314 -153646.1900 199.5905 -188375.6214 -153401.8579 199.6889 -69.6567 -39.3783 745001.3844 3.7513 3.7542 PRESSURE: 87120 -49.5106 149.614 60.4036 189.785 47.3029 -141.142 40.4872 -110.208 362.635 GPRESSURE: 87120 -29.7441 186.691 7.37159 189.959 134.126 -34.7617 -10.0482 -121.937 348.217 PRESSAVG: 87120 -48.5233 -29.5963 -60.8421 11.3837 71.674 -13.3019 -96.1891 -26.1824 64.4101 GPRESSAVG: 87120 -49.4181 -37.1879 -63.4016 16.4703 74.9517 -15.4924 -85.9774 -32.5229 61.8794 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87120 CPU: 520.475, 0.00568912/step Wall: 520.475, 0.00568912/step, 0.000758549 hours remaining, 246.070312 MB of memory in use. ENERGY: 87120 2761.3885 15258.5867 14338.2959 184.7165 -228766.5875 7514.4068 95.4327 0.0000 34981.5292 -153632.2313 201.0393 -188613.7605 -153385.5488 199.8853 120.1423 150.8665 743930.5879 29.1869 29.1377 PRESSURE: 87160 -374.508 16.5649 -122.761 19.5395 -230.519 108.772 -33.6179 232.624 -306.221 GPRESSURE: 87160 -259.676 -58.1709 -137.515 -69.2187 -267.914 23.3159 28.7513 148.543 -288.657 PRESSAVG: 87160 -47.4256 -67.7921 -51.5146 -45.9115 61.4813 -17.8533 -16.6692 70.8081 -4.7731 GPRESSAVG: 87160 -42.4928 -58.5397 -50.6494 -51.6659 57.6411 -23.6467 -14.2865 78.6726 -5.39403 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87160 CPU: 520.704, 0.00572401/step Wall: 520.704, 0.005724/step, 0.0006996 hours remaining, 246.070312 MB of memory in use. ENERGY: 87160 2806.7551 15319.9376 14340.6140 182.5357 -228315.7128 7257.0373 89.8200 0.0000 34675.0627 -153643.9504 199.2781 -188319.0131 -153403.3545 200.1258 -303.7494 -272.0823 745381.9979 3.0942 3.2514 PRESSURE: 87200 11.2974 115.144 -267.466 83.7654 -115.58 -19.0178 -124.331 114.639 -386.227 GPRESSURE: 87200 -32.7246 128.638 -280.043 116.925 -23.1908 123.872 -139.951 172.185 -341.238 PRESSAVG: 87200 -21.0858 43.6671 -79.0267 24.6755 72.3897 -53.9895 37.6324 82.0721 -11.3626 GPRESSAVG: 87200 -23.6088 33.3035 -73.0891 30.8463 68.8557 -42.3702 30.0585 79.6051 -6.60075 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87200 CPU: 520.935, 0.0057636/step Wall: 520.935, 0.00576361/step, 0.000640401 hours remaining, 246.070312 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: 87200 2823.7522 15225.5461 14353.2409 189.8606 -228234.7241 7311.4461 94.9742 0.0000 34668.5265 -153567.3775 199.2405 -188235.9040 -153321.1851 199.5191 -163.5031 -132.3844 745584.6918 13.3138 12.8820 PRESSURE: 87240 -375.558 -79.3111 -187.483 -111.618 -147.841 -118.669 -23.6721 -21.4372 66.9018 GPRESSURE: 87240 -267.308 -50.4668 -201.367 -84.1821 -171.32 -261.134 -130.585 -25.5822 84.2483 PRESSAVG: 87240 5.01432 -35.5831 -171.377 -71.1468 -69.4284 -46.3797 -21.3911 64.1533 -9.7524 GPRESSAVG: 87240 7.2212 -31.831 -175.745 -74.6837 -67.4654 -56.1782 -30.4611 53.5189 -12.6351 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87240 CPU: 521.166, 0.00578978/step Wall: 521.166, 0.00578978/step, 0.000578978 hours remaining, 246.070312 MB of memory in use. ENERGY: 87240 2808.7849 15185.0182 14276.6577 191.0492 -228274.1701 7406.1523 98.0889 0.0000 34809.6390 -153498.7800 200.0515 -188308.4190 -153248.0462 200.1766 -152.1658 -118.1265 745472.9952 -24.7222 -24.2931 PRESSURE: 87280 -184.923 -66.3315 -427.268 -101.353 -256.493 -29.0727 -257.598 34.0327 -13.0371 GPRESSURE: 87280 -231.307 3.57705 -446.922 -126.351 -127.051 -5.75566 -163.804 103.938 -1.33923 PRESSAVG: 87280 49.3456 12.5786 -224.147 -16.6807 -89.5405 16.7698 -43.2679 105.843 3.73424 GPRESSAVG: 87280 46.5728 17.5184 -217.896 -16.9729 -87.4875 24.9321 -39.4932 115.38 4.7163 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87280 CPU: 521.398, 0.00578266/step Wall: 521.398, 0.00578266/step, 0.000514014 hours remaining, 246.070312 MB of memory in use. ENERGY: 87280 2793.8154 15240.9837 14260.4830 177.9390 -228190.7004 7203.4568 96.5224 0.0000 34922.7066 -153494.7935 200.7013 -188417.5001 -153244.9728 200.0715 -151.4846 -119.8989 745481.1967 -12.1536 -12.0661 PRESSURE: 87320 18.0663 -0.309254 -6.84312 -57.8525 110.649 -108.365 13.6115 -59.0198 -280.318 GPRESSURE: 87320 121.046 -41.8201 -7.80692 -72.7165 79.1461 -113.114 47.724 -51.9698 -251.768 PRESSAVG: 87320 -31.9226 -12.0688 -204.913 -64.1765 26.9165 1.29448 -98.5101 55.0749 -3.13617 GPRESSAVG: 87320 -32.2226 -12.0261 -211.834 -66.4405 28.6276 -0.525803 -94.5722 51.9664 -5.58302 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87320 CPU: 521.628, 0.00575004/step Wall: 521.628, 0.00575004/step, 0.000447225 hours remaining, 246.070312 MB of memory in use. ENERGY: 87320 2765.5183 15353.4924 14326.6056 179.4884 -228511.3965 7471.1378 99.6464 0.0000 34882.5857 -153432.9220 200.4707 -188315.5077 -153185.5383 200.3250 -50.5342 -17.1918 744004.8282 -2.7141 -3.0594 PRESSURE: 87360 33.3233 -63.1767 -78.4579 -63.601 190.038 -86.2166 -206.821 -75.7275 178.003 GPRESSURE: 87360 85.4941 -172.8 -135.502 -32.8945 231.445 -30.0156 -223.122 -137.09 167.832 PRESSAVG: 87360 -92.5165 35.1462 -14.3759 7.60181 77.7622 -5.14324 -69.6338 18.1346 13.6354 GPRESSAVG: 87360 -86.8057 34.2925 -12.8459 14.9556 73.3071 -10.0076 -59.0211 11.5935 13.3558 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87360 CPU: 521.861, 0.00583466/step Wall: 521.861, 0.00583466/step, 0.000388977 hours remaining, 246.070312 MB of memory in use. ENERGY: 87360 2844.0348 15146.9149 14311.0968 188.2516 -228395.4510 7553.5941 94.0046 0.0000 34836.3594 -153421.1947 200.2050 -188257.5542 -153174.3994 200.4409 133.7879 161.5904 743866.2233 -0.3730 -0.0476 PRESSURE: 87400 -247.569 -53.0378 198.026 -12.455 -119.992 188.103 24.034 152.042 -30.383 GPRESSURE: 87400 -196.955 -9.479 179.349 -70.1628 -107.682 231.825 -78.7858 127.502 9.48877 PRESSAVG: 87400 -68.6512 -36.9148 121.998 -5.22207 9.7053 -4.96559 -42.6409 -20.1005 -20.1161 GPRESSAVG: 87400 -77.8152 -46.4786 123.515 -5.39357 13.4259 -9.25263 -52.4158 -5.582 -13.5606 TIMING: 87400 CPU: 522.095, 0.00585108/step Wall: 522.095, 0.00585109/step, 0.00032506 hours remaining, 246.070312 MB of memory in use. ENERGY: 87400 2841.9459 15231.4099 14366.1623 180.1258 -228019.3488 7043.7244 93.6856 0.0000 34842.3359 -153419.9589 200.2394 -188262.2948 -153172.0299 200.0571 -132.6482 -98.3829 745554.7640 -26.3540 -25.9833 PRESSURE: 87440 -49.4463 94.4102 21.3153 96.3148 -182.36 151.005 -70.3775 104.976 344.525 GPRESSURE: 87440 -64.2114 98.189 81.896 -23.3216 -120.029 127.057 -132.589 222.697 365.487 PRESSAVG: 87440 -34.0045 -71.1968 103.559 -48.2206 64.3086 60.7124 -33.4585 12.1343 -15.8848 GPRESSAVG: 87440 -30.1737 -51.4508 105.829 -58.5723 64.5961 64.0498 -35.2329 9.12099 -20.8878 TIMING: 87440 CPU: 522.329, 0.00585735/step Wall: 522.329, 0.00585734/step, 0.000260326 hours remaining, 246.070312 MB of memory in use. ENERGY: 87440 2842.7190 15294.6365 14305.6611 168.2537 -228623.7783 7546.9650 90.6592 0.0000 34902.4311 -153472.4528 200.5848 -188374.8839 -153219.3844 200.3349 37.5726 60.4157 744826.1538 4.8064 4.5115 PRESSURE: 87480 -34.5539 83.9223 118.857 75.4959 -30.0087 -13.4712 143.067 1.13917 -498.023 GPRESSURE: 87480 -24.9554 79.4687 35.3566 118.626 -6.87453 51.663 142.223 39.7042 -439.177 PRESSAVG: 87480 -40.4916 58.9832 -4.06001 52.9533 56.0937 55.0618 -25.3201 27.7604 2.7812 GPRESSAVG: 87480 -41.5493 56.0125 -5.08767 51.7402 58.7456 63.1138 -23.6242 31.1213 1.19386 TIMING: 87480 CPU: 522.562, 0.00580859/step Wall: 522.562, 0.00580859/step, 0.00019362 hours remaining, 246.070312 MB of memory in use. ENERGY: 87480 2865.9174 15263.6512 14354.2716 170.9576 -228196.3312 7170.3930 96.0872 0.0000 34846.8085 -153428.2447 200.2651 -188275.0532 -153181.9551 200.4560 -187.5286 -157.0022 745822.8094 6.1278 6.1301 PRESSURE: 87520 -107.839 33.1489 -270.957 14.9536 -169.887 -73.6322 -224.53 49.7088 -39.2347 GPRESSURE: 87520 -77.603 -91.6055 -265.978 85.511 -82.095 -137.162 -229.706 -5.9572 -73.6316 PRESSAVG: 87520 18.3406 89.0498 4.33329 75.0106 0.631984 -20.9462 34.8971 42.1299 -0.0972886 GPRESSAVG: 87520 17.137 78.242 4.3097 95.2373 0.576703 -23.1759 29.4733 40.7839 1.54086 TIMING: 87520 CPU: 522.793, 0.00579076/step Wall: 522.793, 0.00579076/step, 0.000128683 hours remaining, 246.070312 MB of memory in use. ENERGY: 87520 2833.3331 15314.9187 14282.7450 185.1100 -227850.9242 6957.3080 96.7058 0.0000 34801.1452 -153379.6584 200.0027 -188180.8037 -153136.9999 200.4327 -105.6537 -77.7765 746310.7109 6.2918 6.4182 PRESSURE: 87560 -238.126 50.559 57.2608 40.2632 -10.0225 -234.279 145.515 -38.2017 75.5013 GPRESSURE: 87560 -133.074 72.4526 34.2713 71.4202 -21.1151 -130.04 96.4379 -68.8216 88.5153 PRESSAVG: 87560 34.4096 0.428185 -135.19 -18.8099 -47.4558 -125.225 -68.6278 57.7579 28.3043 GPRESSAVG: 87560 33.0849 0.449597 -132.873 -27.3429 -43.8356 -130.115 -58.898 55.4566 26.6443 TIMING: 87560 CPU: 523.023, 0.00575572/step Wall: 523.023, 0.00575572/step, 6.39524e-05 hours remaining, 246.070312 MB of memory in use. ENERGY: 87560 2829.9416 15302.1302 14339.6818 186.4873 -228348.9027 7363.8734 96.1132 0.0000 34854.8378 -153375.8373 200.3112 -188230.6751 -153130.3625 200.5043 -57.5490 -21.8913 745558.7212 5.0860 5.2979 PRESSURE: 87600 305.937 -54.3435 -176.145 -10.4414 -146.186 -50.1322 -104.996 98.4834 187.542 GPRESSURE: 87600 338.084 -95.1139 -128.229 -79.2385 -86.679 -41.2702 -9.11279 -9.81039 188.291 PRESSAVG: 87600 -32.3672 -2.16313 -24.6087 17.1052 69.922 -147.401 59.1608 35.1347 7.49085 GPRESSAVG: 87600 -25.631 -0.825334 -32.6419 20.4458 63.0972 -150.341 53.1341 35.0259 7.70326 TIMING: 87600 CPU: 523.254, 0.00576544/step Wall: 523.254, 0.00576544/step, 0 hours remaining, 246.070312 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: 87600 2812.9816 15328.6141 14350.7342 173.6728 -228399.8858 7425.7883 92.1053 0.0000 34941.9243 -153274.0651 200.8117 -188215.9894 -153034.2345 200.8721 115.7642 146.5653 745494.4624 15.0152 15.0565 TCL: Setting parameter langevintemp to 205 TCL: Setting parameter langevinpistontemp to 205 TCL: Running for 600 steps PRESSURE: 87600 310.865 -54.7646 -174.571 -10.8627 -146.886 -49.297 -103.422 99.3186 188.384 GPRESSURE: 87600 337.532 -95.5146 -128.412 -79.6395 -86.7791 -41.6711 -9.29665 -10.2113 187.95 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 87600 2812.9816 15328.6141 14350.7342 173.6728 -228399.8858 7425.7882 92.1053 0.0000 34941.0407 -153274.9489 200.8066 -188215.9896 -153031.0404 200.8066 117.4543 146.2342 745494.4624 117.4543 146.2342 PRESSURE: 87640 119.263 15.8188 11.0987 49.8769 223.2 -96.4957 73.8637 -9.41614 -177.652 GPRESSURE: 87640 116.928 17.3579 10.0393 60.4039 271.101 -30.0741 23.0139 55.0245 -135.006 PRESSAVG: 87640 77.9106 19.1248 -123.11 57.8692 -87.5594 -27.4811 -61.3792 85.8942 -8.16625 GPRESSAVG: 87640 79.9613 9.01926 -113.217 52.0081 -87.7661 -23.872 -60.9407 89.3251 -8.79046 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87640 CPU: 523.495, 0.00571147/step Wall: 523.495, 0.00571146/step, 0.00088845 hours remaining, 246.070312 MB of memory in use. ENERGY: 87640 2780.8631 15294.3126 14307.9092 185.6446 -228281.5649 7437.4809 95.5161 0.0000 34863.8267 -153316.0118 200.3629 -188179.8384 -153065.8536 200.5089 54.9370 84.3413 745863.3982 -5.9384 -5.5318 PRESSURE: 87680 -5.19212 60.576 -72.3598 124.461 203.177 76.4177 -32.5468 80.1107 332.023 GPRESSURE: 87680 44.4336 23.3828 -34.0992 184.574 195.084 57.2314 -119.272 -0.426365 384.126 PRESSAVG: 87680 -6.90088 38.5444 -82.3451 94.5988 73.6246 -49.0988 -29.1488 -3.53675 15.7382 GPRESSAVG: 87680 -21.614 58.4065 -84.8429 90.2189 78.1976 -44.5226 -34.7221 -10.3845 25.0368 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87680 CPU: 523.721, 0.00565583/step Wall: 523.721, 0.00565583/step, 0.000816953 hours remaining, 246.070312 MB of memory in use. ENERGY: 87680 2818.2170 15245.0868 14332.5808 194.1991 -228567.4755 7696.8144 96.9884 0.0000 34957.2552 -153226.3337 200.8998 -188183.5889 -152983.6208 200.2048 176.6693 207.8811 744523.1334 27.4873 27.2068 PRESSURE: 87720 -142.418 64.7077 -10.8945 98.5053 -339.303 50.9153 5.53342 81.5461 -489.863 GPRESSURE: 87720 -100.78 -87.0401 -6.98789 150.798 -322.127 6.23376 49.6538 -91.2792 -475.776 PRESSAVG: 87720 -75.2131 -29.2176 -85.708 21.0315 84.1044 -24.7121 -57.7407 -12.8487 -27.2724 GPRESSAVG: 87720 -65.581 -46.781 -83.4978 25.9817 78.9197 -31.393 -52.7297 -11.1301 -31.3628 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87720 CPU: 523.951, 0.00572676/step Wall: 523.951, 0.00572676/step, 0.000763568 hours remaining, 246.070312 MB of memory in use. ENERGY: 87720 2861.1018 15156.3324 14312.2216 162.2803 -227664.2968 6926.0199 100.7061 0.0000 35018.5754 -153127.0592 201.2522 -188145.6346 -152874.2739 201.0523 -323.8610 -299.5609 747027.1981 -6.1270 -6.0080 PRESSURE: 87760 -73.022 -58.1329 -11.0203 -66.419 26.6324 -1.45363 -10.8725 17.6784 -243.693 GPRESSURE: 87760 -27.6048 -78.7385 -17.859 -4.59267 45.4725 67.6066 -83.9626 102.199 -217.94 PRESSAVG: 87760 -61.4529 -66.0446 -147.459 -56.722 26.3237 35.0757 -133.032 59.279 49.1055 GPRESSAVG: 87760 -62.6465 -62.9602 -148.156 -44.5977 30.6216 39.7123 -138.42 67.1714 43.8937 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87760 CPU: 524.177, 0.0056658/step Wall: 524.177, 0.00566579/step, 0.000692486 hours remaining, 246.070312 MB of memory in use. ENERGY: 87760 2821.5606 15389.7142 14310.3439 173.1794 -228491.2415 7454.3241 107.4465 0.0000 35132.8791 -153101.7938 201.9091 -188234.6729 -152858.7356 201.4823 -96.6942 -66.6906 745939.7785 4.6588 3.9563 PRESSURE: 87800 -49.6676 -70.3873 -110.183 -105.866 -35.9464 0.467834 -185.19 1.50759 -95.8072 GPRESSURE: 87800 -123.876 -112.662 -6.4921 -160.14 84.2998 -45.628 -192.649 58.9944 -65.2091 PRESSAVG: 87800 -26.6212 -20.5217 -50.785 -43.2427 9.57881 22.4312 -93.7753 24.7457 1.52304 GPRESSAVG: 87800 -25.4523 -12.2093 -47.9379 -59.2453 7.15102 20.0292 -79.6435 25.8509 4.77353 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87800 CPU: 524.404, 0.00566762/step Wall: 524.404, 0.00566764/step, 0.000629737 hours remaining, 246.070312 MB of memory in use. ENERGY: 87800 2810.0914 15282.6062 14328.8740 180.7086 -228252.4734 7374.0957 104.5194 0.0000 35071.9535 -153099.6245 201.5590 -188171.5780 -152851.2998 201.1115 -60.4737 -34.9286 746266.3412 -5.1731 -4.5092 PRESSURE: 87840 -125.503 38.7424 -86.2205 14.8692 -515.19 32.6422 -148.003 23.8208 -95.6279 GPRESSURE: 87840 -75.8775 53.6284 -117.306 20.6901 -475.038 46.7484 -227.476 -129.727 -95.8225 PRESSAVG: 87840 8.22258 -11.1888 76.0988 -40.0723 31.3196 20.0785 3.76882 15.6916 78.2076 GPRESSAVG: 87840 9.39986 -3.6096 67.5652 -42.8746 31.6622 17.9146 -8.50506 1.47305 76.1933 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87840 CPU: 524.633, 0.0057209/step Wall: 524.633, 0.0057209/step, 0.00057209 hours remaining, 246.070312 MB of memory in use. ENERGY: 87840 2804.1772 15290.4246 14352.9016 174.4631 -228133.0106 7305.9480 92.6972 0.0000 35034.9600 -153077.4389 201.3464 -188112.3989 -152831.0132 200.7991 -245.4404 -215.5793 746363.0701 39.2499 39.0851 PRESSURE: 87880 -144.19 -59.1349 -92.6087 -56.2803 -385.201 -192.217 -53.7788 -258.66 -245.736 GPRESSURE: 87880 -166.315 -134.789 -82.3846 -14.4506 -304.993 -221.566 -1.35522 -260.389 -217.014 PRESSAVG: 87880 21.2861 -25.6538 9.50731 -35.5183 -27.5921 -49.0321 -16.1445 -74.1604 -27.9853 GPRESSAVG: 87880 20.0778 -33.3864 12.6361 -29.7079 -24.5565 -43.2879 -8.80915 -73.4157 -28.7711 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87880 CPU: 524.862, 0.00572761/step Wall: 524.862, 0.00572761/step, 0.000509121 hours remaining, 246.070312 MB of memory in use. ENERGY: 87880 2807.6576 15218.6963 14302.3729 174.7180 -227688.6298 7014.7533 100.5632 0.0000 35084.7357 -152985.1328 201.6325 -188069.8685 -152728.2470 201.0779 -258.3758 -229.4407 747174.7875 -11.4305 -11.0833 PRESSURE: 87920 -115.593 92.3174 -136.3 86.1049 -27.6956 8.14226 -38.8629 -90.3477 -94.9972 GPRESSURE: 87920 -73.5103 104.744 -184.981 55.8587 18.3817 45.32 -51.3418 -76.0319 -101.378 PRESSAVG: 87920 -15.8579 -16.0721 -119.653 -8.93037 -36.4347 -65.9024 -47.4608 -163.061 -28.6836 GPRESSAVG: 87920 -15.8492 -12.99 -121.42 -6.6299 -36.351 -70.6328 -52.3839 -153.019 -30.2175 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87920 CPU: 525.092, 0.0057599/step Wall: 525.092, 0.00575991/step, 0.000447993 hours remaining, 246.070312 MB of memory in use. ENERGY: 87920 2892.8598 15382.9883 14241.1648 185.1744 -227989.3735 7323.3949 104.6415 0.0000 34964.9046 -152894.2451 200.9438 -187859.1497 -152653.7074 201.3567 -79.4287 -52.1688 746357.9358 -26.9921 -27.4726 PRESSURE: 87960 -360.619 65.2217 -59.2314 54.269 -130.365 -7.74134 68.9951 -47.3695 104.718 GPRESSURE: 87960 -277.141 71.2001 33.8869 -39.1089 -120.249 -26.199 25.4741 -120.204 97.5565 PRESSAVG: 87960 76.6403 45.8643 10.1596 35.4274 -34.059 -106.858 127.481 -173.676 -19.9907 GPRESSAVG: 87960 77.4989 40.2873 10.9882 33.1229 -39.3976 -102.382 131.563 -167.985 -15.646 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87960 CPU: 525.323, 0.00575896/step Wall: 525.323, 0.00575895/step, 0.00038393 hours remaining, 246.070312 MB of memory in use. ENERGY: 87960 2837.6647 15301.0578 14292.4502 185.5651 -228052.4076 7374.2687 95.9374 0.0000 35054.2337 -152911.2301 201.4572 -187965.4637 -152669.3751 201.5117 -128.7557 -99.9444 745960.9895 7.5302 7.4851 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 88000 WRITING COORDINATES TO RESTART FILE AT STEP 88000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 88000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 88000 -111.008 20.4384 -25.9531 -11.1079 258.303 -129.837 53.6139 -75.7727 356.426 GPRESSURE: 88000 -12.9475 84.6314 -58.518 -6.11432 282.534 -111.856 -61.9854 -111.222 313.089 PRESSAVG: 88000 -5.04315 8.43888 -70.1508 -16.2747 5.01618 -59.1388 42.0551 -57.6173 29.0542 GPRESSAVG: 88000 -3.74754 6.75302 -69.0772 -18.5953 6.93911 -58.7295 39.652 -73.4703 27.6163 TIMING: 88000 CPU: 525.601, 0.00696959/step Wall: 525.601, 0.00696959/step, 0.000387199 hours remaining, 246.195312 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: 88000 2834.2439 15326.6001 14298.1810 187.0490 -228156.0167 7590.8575 94.8234 0.0000 35026.2536 -152798.0082 201.2964 -187824.2617 -152555.7703 201.6953 167.9069 194.2252 745743.4763 9.6757 10.2693 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88000 PRESSURE: 88040 -84.3477 86.2559 -226.259 57.3542 -157.437 20.1136 -172.271 97.9062 -2.35988 GPRESSURE: 88040 -25.9421 34.5591 -238.301 16.7285 -104.745 75.0469 -237.089 159.306 -16.5732 PRESSAVG: 88040 -46.4308 -2.3787 -80.3895 -34.402 74.2546 26.1341 -16.4605 108.903 5.04942 GPRESSAVG: 88040 -48.7205 -6.16257 -79.641 -28.7295 74.8448 26.5519 -20.3949 116.367 5.79638 TIMING: 88040 CPU: 525.83, 0.00572802/step Wall: 525.83, 0.00572802/step, 0.000254579 hours remaining, 246.195312 MB of memory in use. ENERGY: 88040 2800.5916 15268.9153 14368.6071 174.7194 -227973.8258 7213.7763 98.2384 0.0000 35293.1378 -152755.8400 202.8301 -188048.9778 -152501.5808 202.0411 -81.3817 -49.0867 745632.3965 10.9577 10.6402 PRESSURE: 88080 57.2507 -228.062 2.77342 -256.613 -247.111 63.1771 4.24758 167.518 64.3102 GPRESSURE: 88080 56.3935 -117.478 -52.8943 -148.35 -205.666 43.6349 4.24856 120.861 107.938 PRESSAVG: 88080 -11.7976 2.56305 -57.1453 -23.0401 26.0537 24.2221 -30.5286 111.39 -44.1826 GPRESSAVG: 88080 -9.87302 2.58844 -61.2928 -18.6485 25.4248 26.8286 -26.6729 108.841 -44.3955 TIMING: 88080 CPU: 526.057, 0.00566536/step Wall: 526.057, 0.00566536/step, 0.000188845 hours remaining, 246.195312 MB of memory in use. ENERGY: 88080 2820.5064 15405.9431 14314.0894 174.2491 -228002.6424 7303.2081 96.5318 0.0000 35129.3468 -152758.7677 201.8888 -187888.1145 -152505.2797 201.9354 -41.8501 -13.7783 745989.4844 -9.9755 -9.6146 PRESSURE: 88120 73.1598 70.1405 -161.156 -0.323592 -79.6483 100.558 -219.841 202.474 236.166 GPRESSURE: 88120 123.003 19.3764 -157.064 4.94235 -93.5391 67.7874 -123.488 87.7505 277.356 PRESSAVG: 88120 52.213 78.618 -66.9981 33.6841 -78.617 72.4409 -106.418 186.906 36.4456 GPRESSAVG: 88120 51.2768 80.6709 -62.9123 30.0976 -77.9344 65.0527 -107.286 190.522 37.5812 TIMING: 88120 CPU: 526.283, 0.00565206/step Wall: 526.283, 0.00565206/step, 0.000125601 hours remaining, 246.195312 MB of memory in use. ENERGY: 88120 2821.2986 15358.9030 14326.5267 197.3065 -228139.6859 7315.0821 93.5666 0.0000 35233.7327 -152793.2696 202.4887 -188027.0024 -152544.1388 201.7750 76.5593 102.2734 745741.9876 3.3472 3.6412 LDB: ============= START OF LOAD BALANCING ============== 538.954 LDB: ============== END OF LOAD BALANCING =============== 538.954 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 538.956 PRESSURE: 88160 140.691 27.6617 8.76433 -38.424 -144.125 -40.1167 -36.2883 -7.98366 143.873 GPRESSURE: 88160 173.457 36.5422 33.1483 -17.0046 -63.2116 -66.6303 -26.7659 32.6418 116.516 PRESSAVG: 88160 91.0504 47.0512 -37.8612 -26.1965 -32.5635 -12.6072 -92.4514 60.0735 35.8034 GPRESSAVG: 88160 94.5758 50.3746 -31.347 -35.4829 -31.7835 -11.4795 -99.0386 62.4378 32.8234 TIMING: 88160 CPU: 526.515, 0.00578487/step Wall: 526.515, 0.00578487/step, 6.42763e-05 hours remaining, 245.097656 MB of memory in use. ENERGY: 88160 2839.5713 15401.1423 14334.1986 173.2436 -228069.2311 7333.7577 88.5070 0.0000 35106.7336 -152792.0770 201.7589 -187898.8106 -152544.6852 201.8557 46.8128 75.5873 745494.4290 31.4301 31.8719 PRESSURE: 88200 197.505 30.2939 94.8967 1.33669 165.13 56.7496 86.1745 46.7875 -64.0762 GPRESSURE: 88200 165.598 137.394 89.6647 49.6016 237.401 48.7834 38.4776 86.45 -25.4399 PRESSAVG: 88200 36.7142 25.8762 5.33546 -19.1427 -54.8881 2.42473 -35.4859 10.0327 -33.3134 GPRESSAVG: 88200 39.013 27.1006 -5.01469 -9.81807 -59.5236 1.17281 -23.8011 -1.82117 -30.7927 TIMING: 88200 CPU: 526.742, 0.00568315/step Wall: 526.742, 0.00568315/step, 0 hours remaining, 245.097656 MB of memory in use. ENERGY: 88200 2856.7141 15556.9377 14327.9214 176.8596 -228133.0364 7308.9803 97.9514 0.0000 35122.2399 -152685.4320 201.8480 -187807.6719 -152444.2459 202.3796 99.5194 125.8529 745635.2621 -17.1624 -17.1011 TCL: Setting parameter langevintemp to 206 TCL: Setting parameter langevinpistontemp to 206 TCL: Running for 600 steps PRESSURE: 88200 196.968 30.198 95.956 1.24059 166.955 56.9256 87.234 46.9634 -66.8421 GPRESSURE: 88200 165.571 137.221 89.8447 49.4284 237.322 49.3754 38.6577 87.0419 -25.9231 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 88200 2856.7141 15556.9377 14327.9214 176.8596 -228133.0359 7308.9803 97.9514 0.0000 35121.3216 -152686.3497 201.8427 -187807.6713 -152443.7002 201.8427 99.0270 125.6568 745635.2621 99.0270 125.6568 PRESSURE: 88240 308.17 -34.0906 -201.197 -8.84814 294.569 -11.0635 -165.559 -41.84 176.103 GPRESSURE: 88240 350.011 42.8173 -192.538 -94.9061 300.424 -107.615 -101.881 57.6933 235.227 PRESSAVG: 88240 20.0146 41.7282 -59.2738 33.8094 -3.34054 -31.7961 -39.5527 -47.192 35.0509 GPRESSAVG: 88240 19.5158 35.141 -57.425 36.9036 -1.38851 -38.8787 -46.6364 -27.7571 33.3375 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 88240 CPU: 526.982, 0.0056922/step Wall: 526.982, 0.0056922/step, 0.000885453 hours remaining, 245.261719 MB of memory in use. ENERGY: 88240 2892.3151 15432.5385 14331.3585 184.9337 -228480.8501 7565.4168 99.2139 0.0000 35254.3771 -152720.6964 202.6074 -187975.0735 -152471.6847 202.5335 259.6139 295.2204 744250.0096 17.2417 17.1549 LDB: ============= START OF LOAD BALANCING ============== 539.536 LDB: Largest compute 2330 load 0.064989 is 17.6% of average load 0.368933 LDB: Average compute 0.010036 is 2.7% of average load 0.368933 LDB: TIME 539.538 LOAD: AVG 0.368933 MAX 0.420381 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 None MEM: 245.262 MB LDB: TIME 539.538 LOAD: AVG 0.368933 MAX 0.420381 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 245.262 MB LDB: TIME 539.538 LOAD: AVG 0.368933 MAX 0.415214 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 245.262 MB LDB: ============== END OF LOAD BALANCING =============== 539.54 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 539.543 PRESSURE: 88280 97.3592 -160.989 227.826 -101.419 128.66 -11.7211 265.973 -28.8022 576.012 GPRESSURE: 88280 77.4657 -184.083 238.413 -17.2928 238.346 -26.986 280.425 -135.351 572.024 PRESSAVG: 88280 35.5668 -84.2599 45.1914 -33.7707 56.0789 19.9528 79.306 -4.97927 -56.5235 GPRESSAVG: 88280 28.3183 -78.3083 48.2509 -37.5632 62.3385 29.8508 87.9768 -24.5194 -56.1908 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 88280 CPU: 527.221, 0.00597158/step Wall: 527.221, 0.00597158/step, 0.000862561 hours remaining, 244.734375 MB of memory in use. ENERGY: 88280 2792.9464 15372.0162 14378.0954 184.9135 -228257.1316 7496.0170 93.8160 0.0000 35210.3472 -152728.9801 202.3543 -187939.3272 -152479.2916 202.6836 267.3439 295.9454 744267.4586 11.7074 11.4886 PRESSURE: 88320 52.1805 -117.047 -50.9422 -60.6113 -30.6225 -26.4232 -38.1982 -26.1454 -154.241 GPRESSURE: 88320 82.6076 -127.81 -17.2122 -107.633 12.4308 0.639065 26.3702 -42.2347 -127.984 PRESSAVG: 88320 32.2793 -143.03 -54.6393 -85.0336 7.0314 5.23434 -33.8592 5.06023 36.732 GPRESSAVG: 88320 32.024 -140.393 -56.3006 -98.0593 4.44388 1.7894 -37.6529 15.155 40.5692 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 88320 CPU: 527.452, 0.0057775/step Wall: 527.452, 0.0057775/step, 0.000770334 hours remaining, 244.972656 MB of memory in use. ENERGY: 88320 2824.5344 15467.2683 14358.8869 173.5385 -227737.3212 7055.1425 88.1490 0.0000 35115.1620 -152654.6395 201.8073 -187769.8015 -152399.4460 202.2644 -44.2276 -10.9818 746289.7062 25.3476 25.6790 PRESSURE: 88360 205.276 37.9566 -12.5797 82.5061 59.6702 26.2121 14.2564 61.4379 51.9024 GPRESSURE: 88360 271.204 111.507 -80.2669 54.7205 106.045 -81.5972 85.7489 36.3708 29.5928 PRESSAVG: 88360 32.4858 -37.8235 -38.2179 8.87926 -116.121 -67.0871 -26.2771 -51.9437 -5.83504 GPRESSAVG: 88360 40.1756 -34.7059 -40.1064 8.16418 -118.552 -70.5438 -27.1244 -47.0675 -10.9273 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 88360 CPU: 527.684, 0.00580092/step Wall: 527.684, 0.00580092/step, 0.000709001 hours remaining, 244.972656 MB of memory in use. ENERGY: 88360 2850.6346 15425.3033 14356.5940 194.3392 -228055.3745 7382.9999 93.3047 0.0000 35125.4709 -152626.7279 201.8666 -187752.1988 -152379.7614 202.0159 105.6162 135.6137 745719.8259 -29.8233 -29.7680 PRESSURE: 88400 -9.09886 -108.783 -205.282 -136.298 -73.2462 42.5933 -112.333 46.6128 -95.0746 GPRESSURE: 88400 67.2633 -144.259 -162.082 66.9288 -62.7399 24.1619 -130.02 63.7102 -82.6989 PRESSAVG: 88400 87.185 -44.0421 -162.014 -29.956 -72.8546 11.6247 -94.9209 41.5202 -22.7005 GPRESSAVG: 88400 87.3708 -50.3216 -165.049 -21.1082 -70.7292 15.0012 -90.684 40.2767 -25.4483 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 88400 CPU: 527.916, 0.00579177/step Wall: 527.916, 0.00579177/step, 0.00064353 hours remaining, 245.015625 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: 88400 2799.4076 15322.4682 14314.5079 186.7021 -228029.8687 7299.0940 93.7085 0.0000 35411.4222 -152602.5582 203.5099 -188013.9804 -152350.6893 202.3865 -59.1399 -26.0585 746636.8937 -2.7901 -2.9356 PRESSURE: 88440 -286.095 57.532 -136.431 -2.75352 -178.051 263.558 13.5932 224.977 89.6714 GPRESSURE: 88440 -200.834 12.181 -120.003 -35.6905 -181.761 271.417 83.5971 190.074 107.964 PRESSAVG: 88440 81.9723 72.4291 -108.834 25.7993 -77.9596 20.9262 17.0624 6.46514 43.4698 GPRESSAVG: 88440 73.4615 69.7848 -98.0444 31.4907 -77.0675 22.8637 14.9665 0.579294 51.1507 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 88440 CPU: 528.148, 0.00581408/step Wall: 528.148, 0.00581408/step, 0.000581408 hours remaining, 245.175781 MB of memory in use. ENERGY: 88440 2828.2102 15288.2809 14362.0554 193.0016 -227844.7007 7143.2615 95.3241 0.0000 35298.6148 -152635.9522 202.8616 -187934.5670 -152376.0473 202.7697 -124.8248 -91.5434 746885.0574 15.8275 15.8482 PRESSURE: 88480 -147.921 20.332 -48.6715 -35.6357 -247.296 66.3792 110.223 12.4401 -352.044 GPRESSURE: 88480 -133.126 -15.8912 -69.9157 -112.344 -152.175 -1.93345 22.8194 60.1552 -371.801 PRESSAVG: 88480 29.3405 24.9575 -168.414 -40.482 -68.3642 102.95 -2.96084 49.3234 -29.8011 GPRESSAVG: 88480 31.012 27.3571 -179.385 -48.8639 -70.8318 102.35 -6.92247 48.2792 -29.7869 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 88480 CPU: 528.378, 0.00574065/step Wall: 528.378, 0.00574064/step, 0.000510279 hours remaining, 245.175781 MB of memory in use. ENERGY: 88480 2836.0797 15366.0331 14302.9616 171.6232 -227936.9796 7238.3984 97.9378 0.0000 35291.5054 -152632.4405 202.8208 -187923.9458 -152380.8501 202.3237 -249.0872 -219.0340 747167.4027 -22.9416 -23.2023 PRESSURE: 88520 -175.449 -113.81 -55.5346 -147.101 80.292 108.418 0.198246 103.834 -19.2997 GPRESSURE: 88520 -66.965 -49.2736 -4.7501 -72.5705 46.787 32.0325 -36.6987 228.942 -0.739088 PRESSAVG: 88520 -6.69842 10.3887 -90.5249 -33.9594 -14.8355 106.841 17.2339 67.9955 -16.2725 GPRESSAVG: 88520 -9.32072 15.0303 -82.7799 -31.4019 -13.2281 105.861 13.6299 67.621 -15.2409 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 88520 CPU: 528.61, 0.00580707/step Wall: 528.61, 0.00580708/step, 0.000451662 hours remaining, 245.175781 MB of memory in use. ENERGY: 88520 2865.5961 15279.9491 14357.9557 170.5629 -228065.2763 7350.7081 102.2192 0.0000 35289.3572 -152648.9278 202.8084 -187938.2851 -152394.6069 202.3246 -38.1523 -6.9724 746182.4342 -12.6022 -12.5966 PRESSURE: 88560 261.627 -116.045 12.7689 -102.942 135.607 56.8716 -25.1859 105.296 -129.58 GPRESSURE: 88560 208.58 -43.1009 8.22592 -228.803 263.222 65.4914 -1.7924 -40.3781 -116.259 PRESSAVG: 88560 -71.7097 -34.9816 -44.6981 -49.3554 48.6672 3.14497 -40.6346 42.7185 -64.1179 GPRESSAVG: 88560 -63.7654 -36.1226 -52.9508 -52.1186 47.6607 0.921939 -32.1183 43.306 -71.116 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 88560 CPU: 528.84, 0.00574779/step Wall: 528.84, 0.00574779/step, 0.000383186 hours remaining, 245.179688 MB of memory in use. ENERGY: 88560 2884.8825 15326.6830 14384.3485 176.1546 -228050.2623 7175.9107 87.0285 0.0000 35390.1619 -152625.0926 203.3877 -188015.2545 -152371.9950 202.6856 89.2178 118.5142 745761.8351 -29.0535 -29.0736 PRESSURE: 88600 -208.679 -142.429 222.672 -100.189 177.36 69.0781 175.653 50.9204 -17.536 GPRESSURE: 88600 -112.495 -117.542 271.413 -57.9548 140.332 124.633 131.832 -6.24418 21.4949 PRESSAVG: 88600 -42.2419 -43.8434 114.754 -9.02881 9.21147 -1.32747 78.6603 17.8208 36.347 GPRESSAVG: 88600 -42.446 -51.4976 117.546 -5.57302 6.35725 6.91378 74.4486 28.984 39.9849 TIMING: 88600 CPU: 529.068, 0.00569746/step Wall: 529.068, 0.00569746/step, 0.000316526 hours remaining, 245.179688 MB of memory in use. ENERGY: 88600 2875.3105 15351.4473 14331.8997 181.0966 -227829.4757 7171.9002 92.9826 0.0000 35269.1097 -152555.7291 202.6921 -187824.8388 -152304.7046 202.4326 -16.2851 16.4439 747382.7653 1.1055 1.2987 PRESSURE: 88640 115.189 -52.0446 81.0576 -12.1796 -349.722 -80.9989 15.2625 -88.2077 74.9339 GPRESSURE: 88640 58.4925 60.0933 39.0444 -86.389 -227.814 -136.07 -33.1223 -63.4557 95.0975 PRESSAVG: 88640 27.9069 5.72227 86.5694 49.7784 -54.1765 19.5336 16.1832 8.46182 10.3013 GPRESSAVG: 88640 24.1989 5.79793 89.1008 48.2517 -47.0282 15.8875 23.8332 1.02799 6.17044 TIMING: 88640 CPU: 529.299, 0.00577466/step Wall: 529.299, 0.00577466/step, 0.000256651 hours remaining, 245.378906 MB of memory in use. ENERGY: 88640 2838.6138 15419.9085 14350.7851 182.7771 -227709.3415 7152.3603 99.2957 0.0000 35179.9302 -152485.6707 202.1795 -187665.6009 -152233.5519 202.3686 -53.1996 -24.7415 747359.4025 -5.3228 -5.5530 PRESSURE: 88680 188.988 -93.9962 65.9919 -78.3899 -98.6709 -116.448 55.335 -121.16 130.621 GPRESSURE: 88680 231.768 -60.9281 73.1151 -15.6797 -51.7854 -123.646 24.1182 -131.872 127.98 PRESSAVG: 88680 56.5704 -4.72614 14.9411 21.452 -61.4943 -127.428 -16.5714 -129.876 41.5884 GPRESSAVG: 88680 54.4838 -3.78922 15.7065 21.498 -62.4917 -125.475 -25.0863 -127.068 44.379 TIMING: 88680 CPU: 529.53, 0.00578022/step Wall: 529.53, 0.00578023/step, 0.000192674 hours remaining, 245.378906 MB of memory in use. ENERGY: 88680 2862.3013 15373.0273 14387.0541 179.1187 -227906.6715 7218.6471 96.6395 0.0000 35328.4105 -152461.4730 203.0329 -187789.8835 -152215.4035 202.8506 73.6461 102.6541 746345.9735 12.2215 12.1237 PRESSURE: 88720 117.649 180.058 -157.525 154.53 -276.399 -49.1368 -119.361 -68.6033 17.3135 GPRESSURE: 88720 55.123 20.8798 -134.206 125.433 -127.208 47.8374 -163.862 -110.116 24.8412 PRESSAVG: 88720 84.5386 -53.4117 18.1405 -59.7143 -14.6701 -31.231 31.3803 -41.9415 -45.7251 GPRESSAVG: 88720 87.3439 -61.5035 18.6837 -54.8741 -18.7183 -38.4288 32.5231 -43.443 -45.6906 TIMING: 88720 CPU: 529.759, 0.00572335/step Wall: 529.759, 0.00572335/step, 0.000127186 hours remaining, 245.335938 MB of memory in use. ENERGY: 88720 2870.8143 15488.0513 14352.4186 184.6293 -227731.9087 7128.5235 100.4890 0.0000 35171.2081 -152435.7745 202.1294 -187606.9827 -152188.2614 202.8777 -47.1457 -15.7479 746917.2934 8.0478 7.6450 PRESSURE: 88760 -49.269 106.352 181.411 79.2834 108.441 -3.80808 185.096 -8.31384 53.7473 GPRESSURE: 88760 60.3918 202.762 262.213 -4.39803 81.4102 8.73213 101.291 -82.1362 67.7731 PRESSAVG: 88760 -1.70083 78.4957 -39.8886 53.1677 53.3304 -67.4663 -7.13104 -86.791 35.339 GPRESSAVG: 88760 -2.42057 86.0346 -38.3696 49.3375 57.1074 -60.8893 -8.19203 -91.219 33.3282 TIMING: 88760 CPU: 529.985, 0.00565194/step Wall: 529.985, 0.00565194/step, 6.27994e-05 hours remaining, 245.335938 MB of memory in use. ENERGY: 88760 2812.0293 15453.8957 14328.7262 187.2016 -228137.4023 7439.8411 110.9112 0.0000 35356.8520 -152447.9452 203.1963 -187804.7972 -152196.8693 202.3838 37.6398 69.8584 745545.5292 28.9895 29.3383 PRESSURE: 88800 -37.2343 6.50668 -189.866 0.844031 8.27757 -93.2581 -200.133 -30.2604 -227.108 GPRESSURE: 88800 7.81882 -27.7374 -155.789 -78.3017 18.7772 -113.481 -154.38 -53.9459 -195.669 PRESSAVG: 88800 21.7141 4.02862 34.3428 -18.7555 14.2454 -57.4627 20.6533 -24.7513 -37.0789 GPRESSAVG: 88800 26.0716 10.2217 31.5603 -16.5352 8.99014 -58.6596 18.8012 -22.2558 -35.6645 TIMING: 88800 CPU: 530.209, 0.00559095/step Wall: 530.209, 0.00559095/step, 0 hours remaining, 245.292969 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: 88800 2844.2901 15474.1439 14315.4975 167.5926 -227988.8398 7307.5784 99.3189 0.0000 35453.3249 -152327.0937 203.7507 -187780.4185 -152076.5827 203.1694 -85.3549 -56.3575 746366.1184 -0.3731 -0.2009 TCL: Setting parameter langevintemp to 207 TCL: Setting parameter langevinpistontemp to 207 TCL: Running for 600 steps PRESSURE: 88800 -33.8039 5.22549 -188.756 -0.437151 10.3915 -92.7584 -199.023 -29.7609 -227.608 GPRESSURE: 88800 7.71688 -27.4694 -155.797 -78.0338 19.6318 -113.615 -154.387 -54.0805 -195.527 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 88800 2844.2901 15474.1439 14315.4975 167.5926 -227988.8406 7307.5782 99.3189 0.0000 35452.4239 -152327.9956 203.7456 -187780.4194 -152083.9008 203.7456 -83.6735 -56.0595 746366.1184 -83.6735 -56.0595 PRESSURE: 88840 -83.441 -6.87591 -47.5062 17.0454 53.4615 -154.323 -18.519 -61.7763 147.402 GPRESSURE: 88840 28.8844 15.6058 -13.1765 73.2518 -18.7941 -228.701 -85.342 -177.01 206.614 PRESSAVG: 88840 -53.1831 -21.0518 17.9092 -12.8839 18.0762 -105.339 24.0676 -26.0711 -10.6647 GPRESSAVG: 88840 -60.504 -17.3617 13.0102 -15.315 26.6304 -105.719 30.5872 -27.431 -11.5278 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 88840 CPU: 530.446, 0.00560774/step Wall: 530.446, 0.00560774/step, 0.000872315 hours remaining, 245.335938 MB of memory in use. ENERGY: 88840 2879.7351 15374.6936 14322.3953 178.0106 -227987.5580 7380.2186 104.5289 0.0000 35397.9275 -152350.0484 203.4324 -187747.9759 -152095.7510 203.4760 39.1407 72.2347 745630.1009 -15.2572 -15.1338 PRESSURE: 88880 63.788 13.057 -84.8935 61.8119 348.152 -158.384 -74.3056 -89.9592 -24.3352 GPRESSURE: 88880 128.729 -6.24859 -86.7916 191.206 354.407 10.5969 -82.5961 -90.1908 -7.40468 PRESSAVG: 88880 17.626 3.08912 42.3711 43.048 -4.79538 -2.58471 59.508 85.5025 -36.4035 GPRESSAVG: 88880 17.749 -2.67774 48.1726 45.3443 -14.7154 -1.07074 55.2399 88.3196 -27.967 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 88880 CPU: 530.672, 0.00565791/step Wall: 530.672, 0.00565791/step, 0.000817253 hours remaining, 245.378906 MB of memory in use. ENERGY: 88880 2845.8435 15367.6815 14374.8630 190.3869 -228170.1912 7606.4554 93.7151 0.0000 35427.6959 -152263.5499 203.6035 -187691.2458 -152010.2774 203.1476 129.2017 158.5771 744885.2466 -7.8576 -8.3111 PRESSURE: 88920 130.792 -7.90736 128.28 54.3867 -109.872 99.03 112.867 51.622 -76.9887 GPRESSURE: 88920 244.58 23.6041 150.39 60.7193 -132.737 75.9666 70.7113 -117.139 -72.3201 PRESSAVG: 88920 75.2858 20.3462 -70.2385 76.8397 -46.8515 -0.683967 -84.6457 7.73748 39.7023 GPRESSAVG: 88920 78.7044 17.6615 -77.1423 72.9692 -39.5124 -0.939062 -75.2367 5.92772 27.6683 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 88920 CPU: 530.899, 0.00566604/step Wall: 530.899, 0.00566604/step, 0.000755472 hours remaining, 245.378906 MB of memory in use. ENERGY: 88920 2855.1994 15416.1506 14369.1600 193.8407 -227955.8031 7290.8383 98.7492 0.0000 35544.8903 -152186.9747 204.2770 -187731.8650 -151936.4719 203.6146 -18.6894 13.1745 745772.7520 22.7122 22.2868 PRESSURE: 88960 -77.5382 -132.402 -31.6961 -111.541 -374.439 99.5084 8.41821 -53.9604 -86.7577 GPRESSURE: 88960 -133.002 -165.048 -53.3675 -133.76 -290.448 166.182 19.41 3.7276 -42.799 PRESSAVG: 88960 -39.3907 -36.9507 5.84094 2.35239 -55.6556 166.847 23.9381 54.103 -14.0985 GPRESSAVG: 88960 -41.2744 -35.1038 11.3348 5.06497 -57.8837 167.389 17.5267 52.5449 -9.84816 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 88960 CPU: 531.123, 0.00561849/step Wall: 531.123, 0.00561849/step, 0.000686704 hours remaining, 245.378906 MB of memory in use. ENERGY: 88960 2876.9594 15448.3809 14323.9298 190.2378 -227929.9918 7345.7617 103.3590 0.0000 35464.6365 -152176.7268 203.8158 -187641.3633 -151924.3203 203.2605 -179.5782 -155.4162 746925.5153 -36.3816 -36.3354 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 89000 WRITING COORDINATES TO RESTART FILE AT STEP 89000 FINISHED WRITING RESTART COORDINATES PRESSURE: 89000 -110.468 19.3725 -110.548 -3.36447 2.1015 258.725 -40.4101 100.718 237.432 GPRESSURE: 89000 -28.0263 123.027 -66.171 39.5235 -8.55535 261.598 -51.3396 74.4633 250.301 PRESSAVG: 89000 11.2977 -90.3961 -62.9067 -91.7574 -35.0597 209.976 -8.71302 41.065 4.79218 GPRESSAVG: 89000 10.196 -89.8141 -60.3854 -88.4052 -33.9901 209.591 -7.62435 39.7914 5.74267 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 89000 CPU: 531.389, 0.00663732/step Wall: 531.389, 0.00663732/step, 0.00073748 hours remaining, 245.503906 MB of memory in use. ENERGY: 89000 2797.3634 15546.6995 14384.8429 190.5332 -227945.8951 7333.5921 103.2022 0.0000 35364.2402 -152225.4215 203.2388 -187589.6617 -151974.1685 202.8461 43.0219 71.2397 747160.1800 -6.3233 -6.0171 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89000 WRITING VELOCITIES TO RESTART FILE AT STEP 89000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 89040 -199.218 54.5028 -12.7833 3.15156 -178.901 26.9964 50.0367 -75.9814 -55.2981 GPRESSURE: 89040 -176.72 79.344 31.1911 -85.0247 -154.976 62.4004 4.75899 -89.9772 -17.5809 PRESSAVG: 89040 3.25998 69.1054 -18.3264 39.0873 44.748 44.4314 53.2549 -71.0373 -25.7398 GPRESSAVG: 89040 4.65921 77.4877 -22.6047 31.3497 43.1016 41.0612 51.7555 -59.5266 -25.2377 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 89040 CPU: 531.626, 0.00592041/step Wall: 531.626, 0.00592041/step, 0.000592041 hours remaining, 245.503906 MB of memory in use. ENERGY: 89040 2881.1271 15427.2475 14324.8685 179.0828 -228008.6995 7255.6613 98.5360 0.0000 35622.0357 -152220.1406 204.7203 -187842.1763 -151966.5948 203.4274 -144.4724 -116.4256 747098.8434 7.4227 7.5077 PRESSURE: 89080 -161.703 76.3318 -93.6588 10.5472 144.432 -51.626 -40.6654 -91.4894 237.363 GPRESSURE: 89080 -99.8666 -33.9558 -115.72 -6.92469 178.521 36.1488 -23.2416 -132.504 226.353 PRESSAVG: 89080 -14.3179 34.1494 -38.6895 -33.8792 1.26972 45.2723 15.6217 -34.2127 -16.5549 GPRESSAVG: 89080 -16.6008 21.7928 -37.9461 -32.8441 1.49732 50.3155 17.5594 -39.6863 -15.2441 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 89080 CPU: 531.852, 0.00566603/step Wall: 531.852, 0.00566603/step, 0.000503647 hours remaining, 245.503906 MB of memory in use. ENERGY: 89080 2839.3601 15571.6977 14341.5843 181.1787 -228104.2955 7457.6609 94.5661 0.0000 35398.8045 -152219.4431 203.4374 -187618.2476 -151968.1530 203.6012 73.3640 101.6693 746815.8865 -9.8677 -10.1159 PRESSURE: 89120 -267.098 -76.6141 -14.5813 -93.0308 -110.444 -59.9029 0.179073 -69.8575 -9.75604 GPRESSURE: 89120 -197.706 -81.617 13.5379 -89.944 -51.0499 -16.8335 -77.5245 -146.957 -50.7321 PRESSAVG: 89120 -98.5575 -25.3977 -21.5326 -68.2219 49.1141 -49.5441 15.1628 -76.7253 -38.1106 GPRESSAVG: 89120 -94.3282 -27.5535 -21.8183 -57.5133 49.5142 -48.6816 10.4275 -85.758 -41.6364 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 89120 CPU: 532.083, 0.00575824/step Wall: 532.083, 0.00575824/step, 0.000447863 hours remaining, 245.503906 MB of memory in use. ENERGY: 89120 2868.9718 15476.9756 14314.5190 186.9776 -227435.2343 6987.2629 102.8786 0.0000 35345.5194 -152152.1293 203.1312 -187497.6487 -151904.5036 203.5770 -129.0992 -99.8293 747521.3192 -29.1847 -28.8168 PRESSURE: 89160 -204.744 -34.1614 81.9209 -61.5315 -4.35033 -171.215 61.3774 -173.698 -124.278 GPRESSURE: 89160 -88.6976 -21.7312 66.848 -61.8063 -15.9478 -139.964 -15.0184 -41.6782 -153.912 PRESSAVG: 89160 -34.7965 -51.2891 -69.7911 -69.5546 36.8151 -11.7544 -66.8828 -9.26451 26.2625 GPRESSAVG: 89160 -32.2206 -41.9812 -65.5213 -81.1115 29.648 -22.437 -63.8961 2.5284 29.2004 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 89160 CPU: 532.308, 0.00562622/step Wall: 532.308, 0.00562622/step, 0.000375082 hours remaining, 245.503906 MB of memory in use. ENERGY: 89160 2886.2264 15634.7567 14348.5308 174.9567 -227843.2533 7243.8926 101.9640 0.0000 35328.8593 -152124.0669 203.0354 -187452.9262 -151881.5096 203.8515 -111.1242 -86.1857 746709.8003 9.4270 8.8759 PRESSURE: 89200 -137.686 30.3942 3.74972 53.7365 83.2544 175.811 -29.2803 159.745 296.893 GPRESSURE: 89200 -73.7432 -59.4443 39.7736 4.43309 184.308 90.7909 -80.6606 163.804 223.81 PRESSAVG: 89200 -39.0318 -27.7353 -39.6537 -38.2357 136.266 9.90285 -69.3079 4.31277 -64.0529 GPRESSAVG: 89200 -41.2876 -31.948 -44.0619 -34.033 139.513 13.9372 -77.8057 2.12503 -64.2371 TIMING: 89200 CPU: 532.532, 0.00561471/step Wall: 532.532, 0.00561471/step, 0.000311928 hours remaining, 245.503906 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: 89200 2864.5184 15388.9509 14357.4025 177.2589 -227798.9289 7365.6048 95.1499 0.0000 35503.2977 -152046.7458 204.0379 -187550.0435 -151790.0147 203.4294 80.8205 111.4581 746279.6006 11.0603 11.3294 PRESSURE: 89240 114.115 46.7357 -116.914 129.004 -334.418 -100.462 -159.437 -80.6337 105.947 GPRESSURE: 89240 157.184 80.8193 -144.486 38.5064 -347.379 -42.2563 -280.861 -60.4746 169.118 PRESSAVG: 89240 39.8 -29.0018 -13.4951 25.1765 -16.7398 27.1893 -59.1314 23.3867 34.8611 GPRESSAVG: 89240 39.2315 -32.7704 -10.9405 25.1999 -20.0769 27.9057 -55.9586 14.3273 38.3967 TIMING: 89240 CPU: 532.759, 0.00567455/step Wall: 532.759, 0.00567455/step, 0.000252202 hours remaining, 245.503906 MB of memory in use. ENERGY: 89240 2883.6480 15324.5240 14372.3897 169.1568 -227624.7621 7250.1613 91.6713 0.0000 35482.0253 -152051.1857 203.9157 -187533.2110 -151801.2827 204.0196 -38.1186 -7.0259 746127.1474 19.3071 19.1838 PRESSURE: 89280 -253.632 -263.02 208.368 -155.451 -106.979 241.118 245.311 268.901 -395.208 GPRESSURE: 89280 -214.646 -230.366 251.651 -149.269 -78.2747 233.86 153.982 176.939 -376.581 PRESSAVG: 89280 -34.1446 -119.381 34.3675 -13.9758 -40.9846 -35.7151 27.7753 -10.9556 3.80326 GPRESSAVG: 89280 -36.3455 -114.797 30.0644 -14.6902 -31.3193 -32.3953 37.1404 -13.2663 -3.42887 TIMING: 89280 CPU: 532.986, 0.0056725/step Wall: 532.986, 0.0056725/step, 0.000189083 hours remaining, 245.503906 MB of memory in use. ENERGY: 89280 2850.0461 15536.4071 14345.8752 185.3256 -227455.9376 6983.9865 96.5620 0.0000 35382.4876 -152075.2476 203.3436 -187457.7352 -151823.9508 203.4498 -251.9399 -223.1673 746217.3307 -23.7753 -23.6979 PRESSURE: 89320 126.229 -184.239 -284.206 -107.287 -47.9213 -22.8483 -180.518 -2.90631 -170.302 GPRESSURE: 89320 133.687 -171.648 -308.021 -129.919 13.4067 1.27662 -31.5968 -25.7649 -157.298 PRESSAVG: 89320 -7.13959 -181.352 -106.288 -87.4152 17.9587 43.4643 -28.5584 59.0028 14.4352 GPRESSAVG: 89320 -4.85982 -180.375 -99.393 -83.3528 10.2356 48.8839 -28.4524 64.1298 19.2995 TIMING: 89320 CPU: 533.215, 0.0057277/step Wall: 533.215, 0.0057277/step, 0.000127282 hours remaining, 245.460938 MB of memory in use. ENERGY: 89320 2822.8810 15417.5880 14331.1213 190.5100 -227956.9524 7491.2105 102.4276 0.0000 35569.7213 -152031.4927 204.4197 -187601.2141 -151776.1578 203.6112 -30.6649 -3.4012 745835.3449 8.4181 8.2251 PRESSURE: 89360 -208.216 -39.1501 75.7775 -44.2847 38.9647 14.8029 132.245 46.6132 -342.481 GPRESSURE: 89360 -82.815 -145.719 90.3589 -17.9696 6.76948 62.8224 69.4204 47.652 -345.026 PRESSAVG: 89360 -5.73338 -63.8887 5.53251 -25.5553 30.2159 -30.506 87.109 -7.60203 16.1043 GPRESSAVG: 89360 -4.96755 -68.875 -2.71378 -28.4719 30.6181 -34.4303 80.357 0.892467 15.5802 TIMING: 89360 CPU: 533.443, 0.00568073/step Wall: 533.443, 0.00568073/step, 6.31192e-05 hours remaining, 245.378906 MB of memory in use. ENERGY: 89360 2901.7728 15390.1875 14340.1367 176.0889 -227773.6748 7336.4560 103.6470 0.0000 35523.8956 -152001.4904 204.1563 -187525.3860 -151750.6322 203.7408 -170.5774 -140.3572 747468.1769 13.5289 13.7436 PRESSURE: 89400 -256.986 -115.192 -13.9767 -202.123 -463.963 106.793 28.9866 111.724 -282.342 GPRESSURE: 89400 -272.146 -57.5016 -4.07061 -163.775 -394.834 90.6686 -38.9016 164.325 -243.197 PRESSAVG: 89400 -29.6953 -26.3976 -81.0435 -76.1773 88.1563 90.0346 -29.9188 116.483 -38.2185 GPRESSAVG: 89400 -30.0747 -27.3729 -78.2731 -76.4446 87.3783 83.2538 -25.217 112.815 -38.0745 TIMING: 89400 CPU: 533.67, 0.00567754/step Wall: 533.67, 0.00567754/step, 0 hours remaining, 245.460938 MB of memory in use. ENERGY: 89400 2901.9833 15434.2101 14337.3917 171.4963 -227593.4125 7247.8214 99.1636 0.0000 35477.3603 -151923.9858 203.8889 -187401.3461 -151678.2660 203.9665 -334.4302 -303.3925 748043.4949 6.7475 6.4097 TCL: Setting parameter langevintemp to 208 TCL: Setting parameter langevinpistontemp to 208 TCL: Running for 600 steps PRESSURE: 89400 -257.411 -113.705 -12.9692 -200.636 -463.283 106.541 29.9939 111.472 -282.584 GPRESSURE: 89400 -272.418 -56.9817 -3.6931 -163.256 -394.995 90.3874 -38.5243 164.044 -243.914 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 89400 2901.9833 15434.2101 14337.3917 171.4963 -227593.4123 7247.8214 99.1636 0.0000 35476.4634 -151924.8826 203.8837 -187401.3460 -151674.5877 203.8837 -334.4260 -303.7753 748043.4949 -334.4260 -303.7753 PRESSURE: 89440 -118.894 27.0654 -24.0763 -57.0178 -440.108 -44.8871 -7.41201 -91.3453 -327.84 GPRESSURE: 89440 -111.859 -68.6722 -9.6321 70.5492 -353.215 -17.3525 -2.07264 -48.997 -335.775 PRESSAVG: 89440 -0.957219 43.1775 29.9794 -47.7779 -57.6165 12.6381 59.1132 -4.15455 15.7063 GPRESSAVG: 89440 -0.0236934 45.1492 26.5659 -49.008 -54.5599 19.993 61.6766 -11.9619 11.498 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 89440 CPU: 533.911, 0.0057186/step Wall: 533.911, 0.0057186/step, 0.00088956 hours remaining, 245.417969 MB of memory in use. ENERGY: 89440 2898.4674 15439.0894 14339.7758 172.2771 -227566.6249 7203.5688 101.0829 0.0000 35567.6235 -151844.7399 204.4076 -187412.3634 -151595.2151 203.9511 -295.6142 -266.9500 747487.2440 -14.2891 -14.3619 PRESSURE: 89480 -72.3774 22.4695 45.6405 -41.1662 -218.153 79.6971 1.46279 52.2858 -378.525 GPRESSURE: 89480 -45.6906 51.9448 46.9551 -19.513 -204.241 132.762 -14.2758 43.5901 -340.798 PRESSAVG: 89480 61.4253 71.6869 30.9645 0.967867 -36.1173 51.2299 1.44577 7.75662 -28.7026 GPRESSAVG: 89480 58.1111 79.3928 39.3597 1.07985 -35.7074 49.3033 -9.75802 13.3874 -27.0661 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 89480 CPU: 534.138, 0.00569173/step Wall: 534.138, 0.00569173/step, 0.000822138 hours remaining, 245.417969 MB of memory in use. ENERGY: 89480 2888.5566 15459.9523 14350.5047 190.9366 -227538.7135 7150.7327 93.0187 0.0000 35566.3760 -151838.6360 204.4005 -187405.0120 -151579.3166 203.8856 -223.0185 -196.9097 746504.6130 -1.1315 -1.5542 PRESSURE: 89520 -115.239 5.16553 146.748 -3.49014 -136.34 -152.753 127.349 -157.671 8.34756 GPRESSURE: 89520 -73.5717 -44.6429 163.461 1.23945 -93.2642 -118.485 42.2649 -109.499 7.77507 PRESSAVG: 89520 -6.97777 38.8896 7.83384 2.19003 -13.9352 -62.6619 -22.0022 -88.3292 19.3795 GPRESSAVG: 89520 -8.06446 37.5269 3.54466 2.97624 -13.973 -69.9805 -12.3928 -82.0764 22.1924 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 89520 CPU: 534.367, 0.00571244/step Wall: 534.367, 0.00571243/step, 0.000761658 hours remaining, 245.417969 MB of memory in use. ENERGY: 89520 2827.5373 15504.7183 14341.0626 179.9332 -227126.7495 6994.4669 97.7648 0.0000 35379.1780 -151802.0884 203.3246 -187181.2664 -151553.1986 203.9163 -81.0772 -53.0203 747243.9676 -0.5112 0.0516 PRESSURE: 89560 -59.5888 -37.2473 -78.2696 -20.0002 -207.675 -71.7395 -54.2192 -13.4845 -90.7384 GPRESSURE: 89560 -34.1741 -10.9996 -124.307 -83.6928 -164.933 -64.4124 50.0276 -70.636 -61.9798 PRESSAVG: 89560 -33.286 -31.6563 -26.1232 -23.5191 -13.0453 -32.9386 -35.2562 -1.74959 18.386 GPRESSAVG: 89560 -29.2932 -41.939 -24.5037 -18.2297 -14.7126 -28.9043 -43.2353 -10.0494 15.8717 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 89560 CPU: 534.594, 0.00567601/step Wall: 534.594, 0.00567602/step, 0.000693736 hours remaining, 245.417969 MB of memory in use. ENERGY: 89560 2833.9796 15449.6585 14313.0029 182.6888 -227524.3308 7374.0746 105.5920 0.0000 35529.8462 -151735.4884 204.1905 -187265.3346 -151488.9417 203.7918 -119.3341 -87.0291 747254.4674 -9.3151 -9.3781 PRESSURE: 89600 -401.803 -143.939 -108.304 -121.582 -21.8821 49.3084 -19.9001 64.8638 31.781 GPRESSURE: 89600 -343.113 -162.79 -108.952 -114.076 -1.86072 113.731 -79.7836 73.824 34.4059 PRESSAVG: 89600 -29.9989 -68.9048 -114.789 -44.5566 36.4664 -19.5669 -53.3422 15.5164 5.95223 GPRESSAVG: 89600 -28.8518 -52.5397 -109.523 -53.0941 32.8993 -11.8361 -48.2679 20.1796 8.81442 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 89600 CPU: 534.821, 0.00568721/step Wall: 534.821, 0.00568721/step, 0.000631913 hours remaining, 245.417969 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: 89600 2908.4218 15479.5468 14384.0319 161.2691 -227565.4943 7259.1497 105.9490 0.0000 35644.9741 -151622.1518 204.8522 -187267.1260 -151372.3802 204.9339 -130.6348 -103.5225 747909.3896 4.1399 4.2873 PRESSURE: 89640 130.704 -121.99 -95.6341 -56.7825 -248.908 179.614 4.471 173.886 -300.784 GPRESSURE: 89640 141.619 -4.87178 -81.2601 -21.5786 -208.106 106.833 -26.3296 86.6522 -254.743 PRESSAVG: 89640 46.0197 -37.9412 -108.689 3.93698 -6.69159 68.2384 -5.01433 74.3106 -13.4541 GPRESSAVG: 89640 39.841 -46.9106 -111.971 9.99624 -1.81509 66.3495 -6.64545 69.8153 -12.8083 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 89640 CPU: 535.049, 0.00568006/step Wall: 535.049, 0.00568006/step, 0.000568006 hours remaining, 245.417969 MB of memory in use. ENERGY: 89640 2874.1923 15521.9942 14329.8718 178.5539 -227427.3574 7172.2038 95.5883 0.0000 35626.4721 -151628.4808 204.7458 -187254.9529 -151379.5906 204.7571 -139.6627 -107.0767 747176.9887 8.6247 8.4059 PRESSURE: 89680 -230.667 16.0749 -157.017 58.8168 -39.4442 -118.131 -80.7251 -141.129 59.9498 GPRESSURE: 89680 -142.135 -40.3135 -215.37 -57.0581 -20.8172 -93.8252 -72.4164 -72.2092 48.0966 PRESSAVG: 89680 -40.7701 -82.251 -198.326 -23.834 35.8088 34.9189 -111.526 16.6806 46.7932 GPRESSAVG: 89680 -36.3134 -84.7743 -199.908 -21.5525 31.6695 34.6579 -115.9 16.2363 45.7125 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 89680 CPU: 535.278, 0.00572669/step Wall: 535.278, 0.00572669/step, 0.000509039 hours remaining, 245.460938 MB of memory in use. ENERGY: 89680 2843.9713 15428.5723 14333.7011 190.7646 -227000.7611 6940.8706 100.4688 0.0000 35585.3476 -151577.0648 204.5095 -187162.4124 -151325.4443 204.2528 -70.0539 -38.2851 746768.6664 13.9440 13.6895 PRESSURE: 89720 119.603 23.2709 117.507 45.3423 -118.087 166.749 175.127 106.063 174.462 GPRESSURE: 89720 153.467 81.6838 86.2287 151.083 -42.3641 168.838 137.123 179.584 147.312 PRESSAVG: 89720 8.29287 -19.5824 78.1355 11.4792 -6.41239 93.1923 138.782 59.9331 -42.3838 GPRESSAVG: 89720 8.96715 -22.3932 74.1916 8.55935 -3.57547 94.8818 136.284 65.72 -46.1497 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 89720 CPU: 535.504, 0.00566785/step Wall: 535.504, 0.00566784/step, 0.000440832 hours remaining, 245.417969 MB of memory in use. ENERGY: 89720 2839.0596 15518.9052 14333.1811 191.8752 -227405.1731 7297.8565 95.7366 0.0000 35550.4795 -151578.0794 204.3091 -187128.5589 -151327.2018 204.3300 58.6593 86.1382 746208.6003 -13.5011 -13.5860 PRESSURE: 89760 28.297 -32.2123 -170.063 -65.1465 232.837 205.013 -82.0956 103.627 24.4651 GPRESSURE: 89760 52.2848 -180.175 -141.834 20.5328 246.948 189.256 -91.2046 147.18 82.1648 PRESSAVG: 89760 30.858 17.1105 -31.7529 10.1912 19.7876 135.37 48.7645 54.0251 7.01394 GPRESSAVG: 89760 25.978 19.387 -34.1298 12.1823 19.2027 139.948 62.3118 47.8131 12.7399 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 89760 CPU: 535.732, 0.00568444/step Wall: 535.732, 0.00568444/step, 0.000378963 hours remaining, 245.460938 MB of memory in use. ENERGY: 89760 2828.6657 15496.0706 14352.7551 192.0485 -227303.5596 7103.6560 100.3804 0.0000 35692.8528 -151537.1307 205.1273 -187229.9835 -151283.4342 204.8107 95.1996 127.1325 746500.1374 19.2198 19.3068 PRESSURE: 89800 209.995 101.108 158.138 64.0636 -43.8518 233.607 230.056 177.509 -134.841 GPRESSURE: 89800 148.727 245.734 176.512 10.1762 94.6025 185.239 185.046 21.0247 -118.486 PRESSAVG: 89800 38.0425 18.6533 0.0506629 -16.5098 -26.0182 118.149 76.4176 33.647 -36.0426 GPRESSAVG: 89800 39.4872 11.0138 10.5856 -17.31 -27.6044 110.925 63.0013 33.0254 -35.8888 TIMING: 89800 CPU: 535.962, 0.00574947/step Wall: 535.962, 0.00574948/step, 0.000319415 hours remaining, 245.460938 MB of memory in use. ENERGY: 89800 2845.1192 15455.5249 14336.1972 179.9774 -227286.4745 7161.8180 91.7702 0.0000 35723.9189 -151492.1487 205.3059 -187216.0676 -151244.0034 205.1187 10.4342 41.6148 746809.3422 -8.0061 -8.0020 PRESSURE: 89840 -17.8423 41.7463 -125.846 -3.77806 20.0918 57.6141 -103.738 15.9003 -11.3428 GPRESSURE: 89840 58.3362 81.8729 -170.015 -35.0111 -28.8072 89.112 -126.605 70.326 33.7542 PRESSAVG: 89840 98.6316 42.2245 -141.841 -6.24684 -59.1628 0.732996 -86.2142 -37.2327 43.379 GPRESSAVG: 89840 102.359 55.1842 -139.792 -19.0893 -59.743 2.66749 -79.8394 -31.9879 41.3567 TIMING: 89840 CPU: 536.191, 0.005721/step Wall: 536.191, 0.00572099/step, 0.000254266 hours remaining, 245.460938 MB of memory in use. ENERGY: 89840 2835.2991 15588.8645 14381.1216 181.3038 -227072.2072 6986.8847 97.2239 0.0000 35587.6978 -151413.8119 204.5230 -187001.5096 -151155.2729 204.7552 -3.0311 21.0944 745602.3641 27.6159 27.9908 PRESSURE: 89880 153.783 0.549596 184.322 21.7208 126.664 272.296 93.2713 226.502 256.536 GPRESSURE: 89880 208.387 23.0898 217.218 59.3014 199.606 237.695 36.0851 213.099 232.799 PRESSAVG: 89880 -34.087 -44.4098 41.5401 -50.6373 96.8551 87.987 0.779715 31.2647 -25.6668 GPRESSAVG: 89880 -35.1582 -44.1601 30.8878 -41.4402 99.4999 83.2042 1.83591 27.7549 -26.4396 TIMING: 89880 CPU: 536.42, 0.00573448/step Wall: 536.42, 0.00573447/step, 0.000191149 hours remaining, 245.503906 MB of memory in use. ENERGY: 89880 2878.7321 15309.1007 14375.5037 188.7909 -227330.2309 7317.8228 96.2660 0.0000 35793.2578 -151370.7570 205.7043 -187164.0148 -151115.5471 204.5851 178.9941 213.5974 744629.9390 12.3671 12.6340 PRESSURE: 89920 -8.05269 -87.7505 -26.7776 -37.5663 -2.96933 326.486 -117.829 294.614 102.009 GPRESSURE: 89920 -31.6335 -134.532 21.6781 49.5426 55.018 368.75 -71.5639 168.246 150.994 PRESSAVG: 89920 69.7354 -89.4968 133.958 -52.7514 -33.4293 118.573 30.3403 97.3946 58.682 GPRESSAVG: 89920 71.689 -91.6757 141.196 -50.6327 -36.3954 116.661 30.7484 101.915 60.6157 TIMING: 89920 CPU: 536.646, 0.00564106/step Wall: 536.646, 0.00564107/step, 0.000125357 hours remaining, 245.503906 MB of memory in use. ENERGY: 89920 2882.5005 15497.5404 14385.6733 187.6261 -227108.0935 6868.3396 95.5926 0.0000 35852.4351 -151338.3860 206.0444 -187190.8211 -151079.3525 205.4271 30.3291 58.1262 745767.7451 31.6627 31.9698 PRESSURE: 89960 42.9184 160.679 316.147 168.348 -118.959 -32.1025 319.138 -40.173 376.702 GPRESSURE: 89960 78.5114 86.4626 395.083 140.053 -65.2823 -83.4292 251.268 41.4097 399.158 PRESSAVG: 89960 -19.193 37.6401 13.0343 68.6335 -42.4435 88.82 -30.2007 57.1489 -21.5241 GPRESSAVG: 89960 -22.2128 36.2567 7.83496 64.3331 -40.6845 89.1798 -31.5787 59.5562 -21.0736 TIMING: 89960 CPU: 536.871, 0.00564361/step Wall: 536.871, 0.00564361/step, 6.27068e-05 hours remaining, 245.421875 MB of memory in use. ENERGY: 89960 2834.6890 15628.2949 14374.9066 183.0821 -226750.3740 6857.2113 92.2378 0.0000 35476.9451 -151303.0072 203.8865 -186779.9523 -151046.2760 205.0816 100.2206 137.4624 745576.5993 -27.7202 -27.9903 PRESSURE: 90000 -187.182 45.9168 -189.036 32.648 77.1322 189.935 -125.197 242.187 -79.6201 GPRESSURE: 90000 -172.892 37.0793 -231.542 155.802 93.6379 135.423 28.6947 284.394 -31.9378 PRESSAVG: 90000 -88.0785 -37.7284 0.412812 -44.1086 11.4088 69.219 37.4821 103.876 43.268 GPRESSAVG: 90000 -89.2234 -42.6793 4.46847 -43.7078 14.5869 71.5833 36.4679 102.861 41.6703 TIMING: 90000 CPU: 537.097, 0.00563896/step Wall: 537.097, 0.00563895/step, 0 hours remaining, 245.421875 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: 90000 2852.1932 15623.6802 14395.6962 176.4477 -226709.1272 6679.5397 98.5626 0.0000 35540.6889 -151342.3186 204.2528 -186883.0075 -151091.0003 204.6018 -63.2231 -37.0640 746667.4083 -11.1339 -10.9887 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 90000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 90000 WRITING COORDINATES TO RESTART FILE AT STEP 90000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 90000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 209 TCL: Setting parameter langevinpistontemp to 209 TCL: Running for 600 steps PRESSURE: 90000 -193.795 44.9536 -189.839 31.6848 77.1051 187.487 -125.999 239.739 -81.0796 GPRESSURE: 90000 -173.213 37.027 -231.471 155.75 93.8322 135.304 28.7662 284.276 -32.1084 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 90000 2852.1932 15623.6802 14395.6962 176.4477 -226709.1269 6679.5398 98.5626 0.0000 35539.7709 -151343.2363 204.2476 -186883.0071 -151091.7309 204.2476 -65.9231 -37.1631 746667.4083 -65.9231 -37.1631 PRESSURE: 90040 16.3766 305.519 235.428 311.592 -12.265 69.4172 281.343 99.2673 -69.4252 GPRESSURE: 90040 103.593 251.834 230.213 217.757 -35.6688 88.4553 212.889 124.903 -32.3803 PRESSAVG: 90040 28.0252 34.1002 1.46015 32.2036 -14.0825 82.5386 57.9135 108.884 -41.1981 GPRESSAVG: 90040 33.5603 35.5778 4.99195 38.8087 -18.6413 82.93 57.1442 110.74 -40.9896 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90040 CPU: 537.362, 0.00570063/step Wall: 537.362, 0.00570063/step, 0.000886764 hours remaining, 245.421875 MB of memory in use. ENERGY: 90040 2874.2167 15472.9365 14367.6312 204.4263 -226890.1761 6994.2559 92.6225 0.0000 35530.2013 -151353.8857 204.1926 -186884.0870 -151106.2400 204.5708 -21.7712 11.8480 746355.7798 -9.0851 -8.6902 PRESSURE: 90080 -71.3515 -133.802 -141.377 -106.008 -62.0633 21.4953 -89.3571 32.2282 -23.6694 GPRESSURE: 90080 -17.0156 -82.7358 -176.031 -130.792 -1.4206 -2.95048 -129.755 85.893 -55.3914 PRESSAVG: 90080 -2.10328 -31.5191 8.46127 -20.7876 -11.301 47.1261 54.4694 77.8495 73.1586 GPRESSAVG: 90080 -6.08546 -25.2562 0.887952 -30.5496 -7.54736 40.1537 60.9016 77.9751 72.3521 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90080 CPU: 537.589, 0.0056797/step Wall: 537.589, 0.0056797/step, 0.000820401 hours remaining, 245.421875 MB of memory in use. ENERGY: 90080 2862.2767 15593.5095 14338.0209 176.0188 -226913.8099 6982.5360 97.3605 0.0000 35537.6423 -151326.4451 204.2353 -186864.0874 -151072.6781 204.7187 -52.3614 -24.6092 747093.1452 19.9181 19.5731 PRESSURE: 90120 15.5282 33.1718 -7.67177 92.3134 -222.058 170.081 61.2998 127.727 -38.4283 GPRESSURE: 90120 53.0605 -82.9435 -26.5681 132.96 -248.934 165.388 45.8461 140.955 50.6556 PRESSAVG: 90120 22.4489 80.7525 -39.3812 124.811 79.039 102.311 17.3339 97.2139 -45.8183 GPRESSAVG: 90120 24.5168 72.0894 -42.378 135.226 76.4559 104.854 17.244 93.535 -45.045 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90120 CPU: 537.816, 0.00567078/step Wall: 537.816, 0.00567078/step, 0.000756104 hours remaining, 245.421875 MB of memory in use. ENERGY: 90120 2850.0620 15468.9522 14381.6465 181.3998 -227191.9745 7057.7486 94.0954 0.0000 35888.3883 -151269.6817 206.2511 -187158.0700 -151012.0083 205.0466 -81.6528 -48.4060 745800.5432 18.5565 18.6426 PRESSURE: 90160 71.5178 33.7355 -193.991 144.301 2.37372 159.772 -115.889 78.9777 -69.8174 GPRESSURE: 90160 67.3955 30.9575 -127.222 177.338 84.0655 216.877 -160.488 -28.9191 -82.378 PRESSAVG: 90160 55.1981 -57.4216 -100.335 24.1573 1.37654 103.405 -16.0689 34.493 11.2198 GPRESSAVG: 90160 52.9874 -49.725 -99.8355 16.0279 7.31545 109.686 -18.4061 34.8711 8.68745 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90160 CPU: 538.043, 0.00567638/step Wall: 538.043, 0.00567638/step, 0.00069378 hours remaining, 245.421875 MB of memory in use. ENERGY: 90160 2902.0833 15527.3625 14397.7862 179.4188 -227180.1182 7131.6867 92.5453 0.0000 35708.4295 -151240.8060 205.2168 -186949.2355 -150991.1012 205.2985 1.3580 23.0277 746380.0349 22.5982 22.9968 PRESSURE: 90200 -128.101 -39.134 -93.043 59.1983 123.483 -43.4227 -27.2131 -107.043 -107.29 GPRESSURE: 90200 -24.9018 -37.9866 -132.066 35.1201 108.339 0.757786 -11.3409 -37.8784 -87.267 PRESSAVG: 90200 -126.126 -2.06178 -120.152 113.082 18.4168 81.0244 -52.6318 -2.54259 12.46 GPRESSAVG: 90200 -118.947 2.84158 -118.406 117.744 9.95723 80.6619 -44.1145 -4.51474 12.4326 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90200 CPU: 538.27, 0.00567569/step Wall: 538.27, 0.00567569/step, 0.000630632 hours remaining, 245.378906 MB of memory in use. ENERGY: 90200 2889.0895 15525.3906 14356.9128 185.8289 -227142.6869 7203.2092 91.7477 0.0000 35692.4547 -151198.0533 205.1250 -186890.5080 -150945.4945 205.0084 -37.3027 -1.2767 747304.3606 -31.7499 -32.1859 PRESSURE: 90240 144.612 112.533 143.557 139.766 -426.33 140.173 174.561 137.367 134.236 GPRESSURE: 90240 116.913 47.7336 103.868 191.726 -321.729 117.835 177.7 199.973 119.225 PRESSAVG: 90240 0.334003 71.6388 7.95065 140.018 -107.632 89.569 59.3898 62.0534 -6.31847 GPRESSAVG: 90240 -4.51803 62.8443 12.6229 135.845 -104.611 89.533 47.9054 65.2307 -3.60814 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90240 CPU: 538.501, 0.00576912/step Wall: 538.501, 0.00576911/step, 0.000576911 hours remaining, 245.378906 MB of memory in use. ENERGY: 90240 2865.0319 15602.5913 14354.5135 179.3517 -227111.0061 7054.6906 92.3729 0.0000 35760.3208 -151202.1335 205.5151 -186962.4542 -150939.3005 205.1752 -49.1610 -28.5300 747235.2305 -37.8721 -37.5790 PRESSURE: 90280 42.4514 108.325 28.7973 104.635 145.426 -114.775 38.6988 -77.8274 8.26773 GPRESSURE: 90280 184.92 81.5756 33.2969 160.795 86.1763 -106.418 80.1535 -140.894 26.6354 PRESSAVG: 90280 -25.6731 17.3342 -32.5942 23.4439 119.686 -12.1927 -13.5399 10.4359 0.136707 GPRESSAVG: 90280 -29.1165 4.47552 -36.2278 38.8261 119.85 -9.10044 -6.52288 5.4531 1.50025 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90280 CPU: 538.728, 0.00568168/step Wall: 538.728, 0.00568168/step, 0.000505038 hours remaining, 245.378906 MB of memory in use. ENERGY: 90280 2851.3878 15507.8309 14371.7473 177.2533 -226933.7998 7069.0149 88.9133 0.0000 35749.2331 -151118.4193 205.4513 -186867.6523 -150863.5374 204.8663 65.3818 99.2439 747208.4823 31.3833 30.7446 PRESSURE: 90320 -97.8163 -60.9551 -70.1331 -34.9618 64.986 100.221 -93.2905 143.309 -126.87 GPRESSURE: 90320 -127.764 -5.73063 -56.4712 -78.978 97.1003 88.2894 -9.32826 113.491 -40.7966 PRESSAVG: 90320 -19.5855 22.7636 -6.66497 31.1548 26.3183 34.6436 -13.0634 72.932 -5.66113 GPRESSAVG: 90320 -11.75 47.8715 -8.39092 19.2928 23.4894 38.011 -13.2714 70.6776 -9.06245 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90320 CPU: 538.956, 0.0056962/step Wall: 538.956, 0.00569621/step, 0.000443038 hours remaining, 245.503906 MB of memory in use. ENERGY: 90320 2815.8430 15524.2401 14359.7480 180.3033 -227013.6008 7066.9375 91.9239 0.0000 35873.7817 -151100.8232 206.1671 -186974.6049 -150836.8642 205.3085 -53.2335 -23.8200 747052.2027 0.3572 0.8923 PRESSURE: 90360 125.587 -158.39 89.3784 -128.748 135.215 44.9693 73.4528 94.2906 -83.9114 GPRESSURE: 90360 210.281 -170.072 134.373 -36.8189 143.715 -19.7617 52.2374 75.5327 -80.5492 PRESSAVG: 90360 29.6773 -57.0509 70.3958 -29.5875 7.86581 56.8929 54.4517 105.424 -24.0571 GPRESSAVG: 90360 24.6136 -67.9235 73.6136 -37.0435 13.9995 47.6511 50.5786 108.122 -27.1887 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90360 CPU: 539.184, 0.00568986/step Wall: 539.184, 0.00568986/step, 0.000379324 hours remaining, 245.503906 MB of memory in use. ENERGY: 90360 2932.1010 15561.8667 14405.2492 184.0475 -227142.7975 7094.4304 90.7185 0.0000 35772.6143 -151101.7699 205.5857 -186874.3843 -150850.8721 205.4856 58.9637 91.1487 746017.7254 4.4953 3.8081 PRESSURE: 90400 -399.001 -42.0494 148.766 -52.8542 11.6043 205.699 156.583 209.346 238.227 GPRESSURE: 90400 -386.182 -61.0583 166.038 22.5414 101.768 139.19 161.743 242.041 224.084 PRESSAVG: 90400 -91.0965 -57.8052 191.699 -47.0968 96.6963 48.9768 181.543 78.6691 -9.32196 GPRESSAVG: 90400 -89.1631 -56.7608 194.997 -38.4987 93.0897 52.3144 182.577 87.5495 -6.83524 TIMING: 90400 CPU: 539.41, 0.00566913/step Wall: 539.41, 0.00566913/step, 0.000314952 hours remaining, 245.503906 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: 90400 2884.1780 15582.5099 14334.9226 178.3743 -227064.4983 7004.0200 89.9507 0.0000 35864.0364 -151126.5063 206.1111 -186990.5428 -150874.6045 205.8566 -49.7233 -20.1100 745504.5422 -1.2407 -0.9696 PRESSURE: 90440 -237.547 172.325 -141.966 158.431 -61.701 55.2012 -76.7538 59.2179 295.025 GPRESSURE: 90440 -117.841 211.185 -180.622 40.2831 -91.7499 51.203 -90.4037 23.2252 293.497 PRESSAVG: 90440 -132.036 112.628 16.2296 97.549 51.5903 88.6706 49.4542 85.4166 -16.4341 GPRESSAVG: 90440 -132.223 106.588 7.20744 97.5631 50.2772 92.3409 51.6613 74.1028 -16.1372 TIMING: 90440 CPU: 539.641, 0.00576967/step Wall: 539.641, 0.00576967/step, 0.00025643 hours remaining, 245.460938 MB of memory in use. ENERGY: 90440 2842.7773 15538.4281 14330.3150 189.3162 -226934.2610 7025.5248 88.2718 0.0000 35863.6638 -151055.9640 206.1090 -186919.6278 -150795.1315 205.6694 -1.4078 27.9685 746904.9153 -32.2932 -32.6945 PRESSURE: 90480 -159.99 278.328 71.8536 253.065 -82.8285 -59.245 118.548 24.7675 19.0405 GPRESSURE: 90480 -97.052 227.692 118.615 172.916 -44.9275 -114.562 51.4563 98.5862 9.49182 PRESSAVG: 90480 -79.7828 31.8946 -22.9795 16.9201 -0.593806 59.4585 43.369 115.841 55.3777 GPRESSAVG: 90480 -81.0785 39.6707 -18.6829 12.8379 -1.03408 60.7814 37.1979 120.84 57.6006 TIMING: 90480 CPU: 539.87, 0.00572746/step Wall: 539.87, 0.00572745/step, 0.000190915 hours remaining, 245.460938 MB of memory in use. ENERGY: 90480 2886.9543 15605.9954 14343.1203 190.0350 -227091.4198 7108.1316 87.6101 0.0000 35926.6873 -150942.8857 206.4712 -186869.5730 -150685.1135 206.0073 -74.5927 -44.1626 746327.1279 -8.3330 -8.1707 PRESSURE: 90520 74.7026 -45.4106 100.223 -56.3476 127 177.333 88.377 221.931 -172.979 GPRESSURE: 90520 111.102 -64.3708 151.262 -10.82 138.372 197.416 83.1869 112.548 -146.144 PRESSAVG: 90520 -9.83354 90.5978 58.7025 71.5875 48.9084 39.8357 77.0177 94.4294 -22.8981 GPRESSAVG: 90520 -13.1512 87.8683 57.2522 75.5841 53.178 28.9746 82.2115 98.3419 -23.054 TIMING: 90520 CPU: 540.098, 0.00570198/step Wall: 540.098, 0.00570199/step, 0.000126711 hours remaining, 245.460938 MB of memory in use. ENERGY: 90520 2894.2669 15538.6906 14372.3392 188.8437 -226911.9962 7219.5679 87.9989 0.0000 35691.3466 -150918.9424 205.1187 -186610.2891 -150655.4756 205.8816 9.5747 34.4432 746785.1157 5.3922 5.6576 PRESSURE: 90560 -152.311 46.372 34.9452 18.3046 -125.056 88.0394 21.8642 98.7393 154.283 GPRESSURE: 90560 -105.958 37.4942 -7.27449 43.7896 -44.2057 74.8496 -34.6746 32.6538 135.811 PRESSAVG: 90560 44.5046 3.409 31.7401 -12.2709 -90.4818 22.6767 13.0481 62.0102 -29.5379 GPRESSAVG: 90560 44.7738 2.10469 33.5457 -16.3806 -89.4048 25.6925 7.33503 63.8389 -31.909 TIMING: 90560 CPU: 540.327, 0.00572352/step Wall: 540.327, 0.00572351/step, 6.35946e-05 hours remaining, 245.460938 MB of memory in use. ENERGY: 90560 2885.7338 15511.2710 14368.5390 174.0366 -227111.6939 7282.1789 86.6663 0.0000 35905.9942 -150897.2742 206.3522 -186803.2684 -150647.1248 205.9400 -41.0276 -4.7845 746350.5545 -25.1717 -25.5133 PRESSURE: 90600 -259.693 78.9076 61.1497 29.7007 -40.7292 -169.32 111.723 -191.114 108.489 GPRESSURE: 90600 -143.441 100.879 50.9617 19.641 -119.795 -129.041 57.7147 -213.249 152.852 PRESSAVG: 90600 -57.4508 42.3838 -4.31958 1.19653 7.38112 57.0839 4.16644 56.6382 24.9672 GPRESSAVG: 90600 -55.0936 44.7554 -10.0617 -1.11585 1.1311 61.3223 10.3014 46.8012 29.4482 TIMING: 90600 CPU: 540.557, 0.00573279/step Wall: 540.557, 0.00573279/step, 0 hours remaining, 245.460938 MB of memory in use. ENERGY: 90600 2905.5483 15520.5812 14372.8182 197.5858 -227042.5807 7277.2567 89.9547 0.0000 35798.3985 -150880.4372 205.7339 -186678.8357 -150619.0325 205.9592 -63.9777 -36.7944 746117.6255 -8.3675 -8.1714 TCL: Setting parameter langevintemp to 210 TCL: Setting parameter langevinpistontemp to 210 TCL: Running for 600 steps PRESSURE: 90600 -260.93 79.6668 60.048 30.4599 -39.8409 -166.707 110.621 -188.501 111.959 GPRESSURE: 90600 -142.889 101.003 50.9608 19.7657 -119.839 -128.865 57.7136 -213.074 153.029 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 90600 2905.5483 15520.5812 14372.8182 197.5858 -227042.5809 7277.2567 89.9547 0.0000 35797.4846 -150881.3513 205.7286 -186678.8358 -150624.6222 205.7286 -62.9371 -36.5660 746117.6255 -62.9371 -36.5660 PRESSURE: 90640 128.544 -150.64 57.3157 -198.266 -236.547 93.2456 143.464 94.3965 -141.765 GPRESSURE: 90640 107.461 -51.0181 43.9554 -245.897 -149.21 127.823 101.502 156.579 -125.791 PRESSAVG: 90640 121.836 47.6159 -133.421 -3.28871 -44.6489 3.34175 -68.3291 -22.3908 -16.6567 GPRESSAVG: 90640 116.568 54.3782 -136.231 0.145746 -37.8266 0.461483 -71.9851 -18.2227 -18.3994 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90640 CPU: 540.799, 0.00575394/step Wall: 540.799, 0.00575393/step, 0.000895056 hours remaining, 245.503906 MB of memory in use. ENERGY: 90640 2858.8000 15650.5424 14357.3528 176.4785 -227058.5492 7186.7505 97.0470 0.0000 35898.4275 -150833.1505 206.3088 -186731.5780 -150582.2847 206.4593 -83.2556 -55.8467 746353.3586 20.1768 20.1139 PRESSURE: 90680 -134.695 109.906 -269.947 113.47 -212.975 2.91156 -195.318 87.5401 -426.665 GPRESSURE: 90680 -156.302 21.2195 -122.671 42.483 -162.054 -46.1147 -115.544 -41.1108 -369.936 PRESSAVG: 90680 -41.0694 72.3535 -74.2029 50.9992 46.6353 53.3062 12.7366 97.4255 4.56142 GPRESSAVG: 90680 -38.9821 64.8901 -64.8355 53.553 42.0642 50.465 16.4127 103.194 8.96112 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90680 CPU: 541.029, 0.00575294/step Wall: 541.029, 0.00575294/step, 0.000830981 hours remaining, 245.503906 MB of memory in use. ENERGY: 90680 2891.1539 15714.5021 14412.7216 194.2599 -226776.1420 6727.6075 96.8981 0.0000 35907.3534 -150831.6455 206.3601 -186738.9990 -150574.3031 206.1727 -258.1115 -229.4309 747093.3709 3.3758 4.0144 PRESSURE: 90720 -244.195 19.7996 105.426 52.1088 -73.6594 -195.564 128.123 -49.2306 73.0348 GPRESSURE: 90720 -210.123 37.9721 -33.6749 84.7802 -25.0321 -70.9562 91.531 -1.2908 78.9099 PRESSAVG: 90720 -42.3975 -24.7107 -8.1423 -6.29198 -43.4796 -46.2579 38.4693 69.0855 52.0389 GPRESSAVG: 90720 -40.0673 -19.9802 -15.9067 -9.45168 -46.7124 -48.3434 35.4621 60.4051 50.1441 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90720 CPU: 541.26, 0.00576118/step Wall: 541.26, 0.00576118/step, 0.000768157 hours remaining, 245.503906 MB of memory in use. ENERGY: 90720 2869.4275 15651.9676 14367.3843 184.4596 -226842.1992 6983.8966 99.6726 0.0000 35838.3659 -150847.0251 205.9636 -186685.3910 -150596.1990 206.0763 -81.6065 -52.0818 746149.2700 -11.2794 -12.2118 PRESSURE: 90760 -19.15 104.684 -106.709 168.319 -209.614 127.497 -76.4234 227.192 213.827 GPRESSURE: 90760 3.56854 140.867 -60.9374 73.0448 -125.434 112.31 -109.357 76.7715 206.655 PRESSAVG: 90760 49.8195 -16.8352 -70.1236 25.0251 -33.1183 -79.8999 -49.3951 63.5725 109.859 GPRESSAVG: 90760 47.768 -14.4823 -63.9185 31.1627 -23.0504 -79.1411 -57.3515 64.0257 102.648 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90760 CPU: 541.491, 0.00577988/step Wall: 541.491, 0.00577988/step, 0.00070643 hours remaining, 245.503906 MB of memory in use. ENERGY: 90760 2889.7773 15697.9006 14368.9605 179.2700 -226566.4658 6815.6687 102.6942 0.0000 35734.4715 -150777.7228 205.3665 -186512.1943 -150526.3873 206.3951 -4.9788 28.2631 746849.0564 42.1866 42.4553 PRESSURE: 90800 158.254 -151.785 78.074 -120.447 -210.045 25.9168 154.184 41.7086 4.63474 GPRESSURE: 90800 104.894 -67.8852 -0.167755 -63.0627 -176.94 104.875 129.143 -3.39805 91.6579 PRESSAVG: 90800 118.509 -131.92 -8.5931 -72.9307 -80.5429 -51.4378 46.5785 -3.23726 -40.7996 GPRESSAVG: 90800 114.152 -133.733 -11.1301 -81.6833 -83.7116 -52.8329 56.1388 7.8985 -33.9924 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90800 CPU: 541.721, 0.00576109/step Wall: 541.721, 0.00576109/step, 0.000640121 hours remaining, 245.503906 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: 90800 2872.6989 15643.8714 14374.6309 177.7413 -227001.9884 7125.2235 97.6229 0.0000 35900.8517 -150809.3478 206.3227 -186710.1995 -150553.2598 206.4012 -15.7188 6.5373 746081.1741 -0.9445 -1.1840 PRESSURE: 90840 -153.877 -2.12001 -115.309 0.695265 -385.204 17.3656 -42.0976 -10.454 -203.627 GPRESSURE: 90840 -99.8936 -68.8433 -88.8922 -24.1065 -354.225 -42.1159 9.23646 -40.4254 -188.202 PRESSAVG: 90840 -0.997742 -57.0669 -14.6242 -50.14 -66.0696 45.1364 68.3524 37.4298 1.1888 GPRESSAVG: 90840 5.6905 -61.3673 -11.8042 -38.5491 -70.0846 50.3253 59.8054 27.2569 -1.14816 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90840 CPU: 541.951, 0.00574596/step Wall: 541.951, 0.00574596/step, 0.000574596 hours remaining, 245.460938 MB of memory in use. ENERGY: 90840 2884.0850 15611.7476 14369.3789 193.7343 -226525.4076 6639.6363 92.5931 0.0000 36050.6754 -150683.5569 207.1837 -186734.2323 -150424.9565 206.5029 -247.5692 -214.1070 747194.2416 -21.9595 -21.8474 PRESSURE: 90880 77.6689 -8.80196 129.57 6.54737 166.859 186.725 150.17 198.426 -218.949 GPRESSURE: 90880 30.9983 143.262 97.8067 -59.2171 272.894 200.094 9.72983 123.556 -186.508 PRESSAVG: 90880 -33.1261 7.22705 -53.0856 17.5066 33.5384 -96.0687 -6.8092 -91.7402 -8.28017 GPRESSAVG: 90880 -33.7631 3.50406 -52.0422 8.83428 33.3421 -104.533 -3.57114 -90.2389 -8.4414 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90880 CPU: 542.178, 0.00567946/step Wall: 542.178, 0.00567946/step, 0.000504841 hours remaining, 245.460938 MB of memory in use. ENERGY: 90880 2864.7734 15623.4003 14410.9597 190.5609 -226939.4731 7123.2717 90.0473 0.0000 35890.2102 -150746.2495 206.2615 -186636.4597 -150491.2166 206.5393 8.5262 39.1281 746544.5434 -2.6226 -2.9541 PRESSURE: 90920 -226.564 18.4702 52.5558 68.7452 -453.364 4.14172 -13.3174 -5.44106 179.202 GPRESSURE: 90920 -194.83 27.1073 106.151 84.4717 -339.622 19.503 53.989 -10.685 130.897 PRESSAVG: 90920 -33.8272 55.8851 77.8008 92.6126 16.9279 50.6134 60.6029 45.558 26.2069 GPRESSAVG: 90920 -35.6153 68.2762 73.8653 89.7433 21.5834 54.8619 52.9485 49.4937 24.3458 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90920 CPU: 542.407, 0.00570853/step Wall: 542.407, 0.00570852/step, 0.000443996 hours remaining, 245.460938 MB of memory in use. ENERGY: 90920 2875.9200 15456.7599 14379.6556 196.4768 -227004.5331 7198.2728 91.9544 0.0000 36091.2820 -150714.2115 207.4171 -186805.4935 -150449.0818 206.4699 -166.9085 -134.5183 747702.8321 3.1025 3.4380 PRESSURE: 90960 -124.638 115.039 73.4055 155.783 -205.684 199.958 -9.12846 192.177 -178.711 GPRESSURE: 90960 -131.924 147.818 2.29412 208.313 -139.664 185.039 -42.6185 187.269 -144.259 PRESSAVG: 90960 -9.46113 -9.45965 49.9919 33.8745 49.58 10.522 -33.789 6.71273 -15.8886 GPRESSAVG: 90960 -11.3523 -11.5064 53.2785 33.0791 48.1864 14.6889 -21.9889 5.86417 -12.7459 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90960 CPU: 542.635, 0.00569699/step Wall: 542.635, 0.00569698/step, 0.000379799 hours remaining, 245.417969 MB of memory in use. ENERGY: 90960 2867.0754 15555.0893 14427.0921 185.8573 -226858.3003 7034.4582 89.7576 0.0000 36026.5037 -150672.4667 207.0448 -186698.9704 -150415.7914 206.9050 -169.6779 -138.6155 747189.6005 8.0768 8.0294 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 91000 WRITING COORDINATES TO RESTART FILE AT STEP 91000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 91000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 91000 -206.805 65.8236 -6.28279 71.971 -60.3061 -25.8239 -86.5229 -84.9116 277.693 GPRESSURE: 91000 -130.925 -22.0691 30.2813 -1.26718 -14.8052 28.7216 -32.4159 -86.9757 248.611 PRESSAVG: 91000 -108.557 111.231 42.6899 140.1 -18.0534 83.3779 -40.2151 43.9312 10.126 GPRESSAVG: 91000 -105.923 106.783 44.2618 150.087 -18.7144 80.3148 -39.633 43.8225 8.85278 TIMING: 91000 CPU: 542.968, 0.00834015/step Wall: 542.968, 0.00834015/step, 0.000463341 hours remaining, 245.417969 MB of memory in use. ENERGY: 91000 2840.4387 15578.2928 14389.9858 174.2920 -226630.7415 6867.5934 88.9672 0.0000 36049.5975 -150641.5742 207.1775 -186691.1716 -150383.9577 206.7917 3.5273 34.2934 746192.0913 -38.8280 -38.5950 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91000 PRESSURE: 91040 416.194 90.5598 -70.6797 72.1941 134.542 41.4291 -97.5792 18.8375 99.6982 GPRESSURE: 91040 432.533 104.552 -51.8677 19.9929 213.17 59.9877 -71.3204 -36.2433 99.2938 PRESSAVG: 91040 -70.5614 23.2261 44.5644 10.276 101.645 72.362 -3.74295 31.7297 -4.25923 GPRESSAVG: 91040 -67.1019 23.8661 37.3773 -0.859779 99.5549 77.1463 -3.042 27.4254 -3.88225 TIMING: 91040 CPU: 543.198, 0.00573529/step Wall: 543.198, 0.00573528/step, 0.000254902 hours remaining, 245.417969 MB of memory in use. ENERGY: 91040 2862.4824 15587.8876 14396.4110 181.4494 -226868.2527 7056.9075 87.0136 0.0000 36078.3841 -150617.7171 207.3430 -186696.1012 -150361.8358 206.9159 216.8113 248.3325 745376.1848 8.9414 9.5236 PRESSURE: 91080 -80.9177 85.7783 120.18 77.9267 61.4419 171.671 109.958 153.73 504.136 GPRESSURE: 91080 1.14732 45.3713 128.075 157.306 54.0654 203.648 70.9486 214.044 526.506 PRESSAVG: 91080 -31.6425 129.691 -32.9821 109.056 109.718 114.271 -45.2727 81.0891 -6.43805 GPRESSAVG: 91080 -31.4206 131.444 -29.7056 118.084 112.251 109.154 -54.595 79.0062 -9.56489 TIMING: 91080 CPU: 543.427, 0.00574418/step Wall: 543.427, 0.00574418/step, 0.000191473 hours remaining, 245.417969 MB of memory in use. ENERGY: 91080 2900.2989 15563.0635 14399.7200 177.8505 -226728.4632 7025.4047 94.5497 0.0000 36014.1075 -150553.4684 206.9736 -186567.5759 -150294.3703 207.2235 161.5533 193.9063 745552.5157 23.8792 23.7551 PRESSURE: 91120 -189.873 165.521 -59.5275 181.501 -58.5666 -169.813 -55.554 -138.968 149.415 GPRESSURE: 91120 -203.958 83.1456 -75.4232 129.482 -28.6649 -214.866 -45.1428 -46.7529 220.214 PRESSAVG: 91120 9.64736 -31.3342 80.8781 -15.285 69.0688 32.3676 61.4735 49.2253 -26.4883 GPRESSAVG: 91120 4.2216 -38.3215 80.4268 -13.0406 65.9722 41.395 71.1108 60.4711 -19.1429 TIMING: 91120 CPU: 543.66, 0.005818/step Wall: 543.66, 0.005818/step, 0.000129289 hours remaining, 245.417969 MB of memory in use. ENERGY: 91120 2899.1218 15668.8010 14371.9085 194.9004 -226751.4869 7074.6995 97.0357 0.0000 35944.8354 -150500.1845 206.5755 -186445.0199 -150244.0365 206.6671 -33.0083 -4.1361 745696.5658 17.4093 17.0170 PRESSURE: 91160 -80.027 -21.0821 -135.683 28.9863 -9.44153 -67.7288 -82.6791 -4.39574 -100.285 GPRESSURE: 91160 -16.9179 12.3461 -91.9381 36.8031 68.0664 -63.5805 -91.1705 45.2859 -157.49 PRESSAVG: 91160 35.6458 28.9071 -101.753 56.8272 17.7004 23.061 -61.6513 65.6364 16.6809 GPRESSAVG: 91160 35.231 33.2276 -99.7739 50.703 24.6771 16.6858 -74.4108 61.5665 10.5448 TIMING: 91160 CPU: 543.891, 0.00577685/step Wall: 543.891, 0.00577685/step, 6.41873e-05 hours remaining, 245.421875 MB of memory in use. ENERGY: 91160 2916.3533 15750.2829 14338.8134 190.3040 -226979.1640 7198.3091 100.9429 0.0000 35917.8290 -150566.3294 206.4203 -186484.1583 -150315.6142 206.8648 -63.2513 -35.4470 745983.5561 23.3424 23.4843 PRESSURE: 91200 -371.062 -20.4236 -210.696 52.8221 -124.973 136.097 -194.332 240.288 24.8199 GPRESSURE: 91200 -379.737 -24.2248 -222.632 -2.13965 -66.0104 9.82141 -185.54 176.717 63.1164 PRESSAVG: 91200 -44.6048 -8.27538 -35.3218 48.8141 79.1482 -103.217 0.024643 -7.59982 -9.54929 GPRESSAVG: 91200 -41.5166 -10.2406 -39.02 49.8433 73.5078 -110.87 10.6484 -12.0096 -5.56269 TIMING: 91200 CPU: 544.12, 0.00572913/step Wall: 544.12, 0.00572913/step, 0 hours remaining, 245.421875 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: 91200 2876.0625 15694.6821 14423.6471 176.4562 -226504.0383 6926.1996 102.5695 0.0000 35837.3813 -150467.0399 205.9579 -186304.4212 -150213.2361 206.6665 -157.0718 -127.5435 747185.9862 8.3314 8.8095 TCL: Setting parameter langevintemp to 211 TCL: Setting parameter langevinpistontemp to 211 TCL: Running for 600 steps PRESSURE: 91200 -371.027 -20.7729 -211.498 52.4732 -128.026 138.099 -195.134 242.289 25.0673 GPRESSURE: 91200 -380.332 -24.2314 -222.538 -2.14587 -65.2384 9.93346 -185.447 176.83 63.3118 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 91200 2876.0625 15694.6821 14423.6471 176.4562 -226504.0376 6926.1995 102.5695 0.0000 35836.4562 -150467.9644 205.9526 -186304.4206 -150218.2956 205.9526 -157.9953 -127.4194 747185.9862 -157.9953 -127.4194 PRESSURE: 91240 -101.931 13.8851 115.698 104.134 -115.013 -67.9707 126.897 -4.73223 -195.519 GPRESSURE: 91240 16.8262 6.38763 92.2815 131.421 -99.7577 -53.1574 147.596 140.176 -232.185 PRESSAVG: 91240 -51.8965 -44.5952 -35.5332 44.045 61.2367 28.0643 -26.9466 110.004 34.1036 GPRESSAVG: 91240 -49.1413 -37.4597 -34.453 41.0268 61.971 30.6797 -25.7116 121.759 29.2108 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 91240 CPU: 544.362, 0.00571149/step Wall: 544.362, 0.00571148/step, 0.000888453 hours remaining, 245.378906 MB of memory in use. ENERGY: 91240 2939.2424 15653.2810 14405.2167 185.8893 -226470.6397 6884.4612 98.4132 0.0000 35997.2867 -150306.8491 206.8769 -186304.1358 -150065.6211 207.3772 -137.4877 -105.0387 746382.7552 14.4813 14.0135 PRESSURE: 91280 -308.136 -39.8508 -27.8495 38.4277 1.8171 116.678 -47.3092 134.971 -49.0007 GPRESSURE: 91280 -252.822 -79.7626 -31.1396 -3.90276 29.2163 114.725 -26.0789 127.622 -43.6704 PRESSAVG: 91280 -19.32 -28.6891 -36.3103 58.7693 38.7774 62.8918 -34.4533 102.472 -14.3793 GPRESSAVG: 91280 -18.4976 -28.3941 -36.9137 66.6341 36.5103 69.3973 -36.5547 91.5767 -11.6873 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 91280 CPU: 544.592, 0.00576227/step Wall: 544.592, 0.00576227/step, 0.000832328 hours remaining, 245.421875 MB of memory in use. ENERGY: 91280 2938.6367 15586.8407 14374.0438 163.1011 -226382.0713 6905.8131 94.0255 0.0000 36026.3787 -150293.2317 207.0441 -186319.6104 -150036.6909 207.6439 -118.4400 -89.0920 746282.8494 1.6927 2.1084 PRESSURE: 91320 -131.392 -121.686 136.673 -111.855 -107.268 -28.7009 130.64 -119.156 37.8526 GPRESSURE: 91320 -129.091 -58.0693 198.538 -180.774 -17.9835 -38.016 115.607 -204.662 32.5002 PRESSAVG: 91320 -78.1254 -11.7929 -7.57447 29.8744 113.943 -34.4184 -26.0096 -55.8785 3.94817 GPRESSAVG: 91320 -87.3916 -24.9758 -0.86778 23.6961 118.098 -36.5247 -28.5065 -56.8744 6.75641 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 91320 CPU: 544.822, 0.0057436/step Wall: 544.822, 0.0057436/step, 0.000765814 hours remaining, 245.421875 MB of memory in use. ENERGY: 91320 2869.8979 15741.3899 14367.0941 176.7407 -226398.9705 6735.1919 88.4033 0.0000 36147.6174 -150272.6353 207.7409 -186420.2527 -150020.6949 207.4153 -66.9357 -38.1914 747013.1370 13.2553 12.4876 PRESSURE: 91360 -130.905 6.12116 -165.275 -52.449 429.767 211.41 -167.783 99.0379 269.656 GPRESSURE: 91360 -10.19 32.5867 -174.884 -37.3489 446.211 178.515 -125.146 139.033 226.463 PRESSAVG: 91360 -115.76 52.4463 12.1482 16.9105 109.241 151.59 12.7896 40.3283 -32.2679 GPRESSAVG: 91360 -105.645 57.5944 1.36096 18.73 105.158 144.988 16.0072 42.227 -37.6313 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 91360 CPU: 545.054, 0.00579469/step Wall: 545.054, 0.00579468/step, 0.000708239 hours remaining, 245.421875 MB of memory in use. ENERGY: 91360 2858.0524 15562.2908 14362.3145 180.0247 -226447.4631 6973.4828 93.0770 0.0000 36166.5089 -150251.7120 207.8494 -186418.2208 -149987.9029 207.5103 189.5061 220.8280 746620.6938 -12.9289 -12.7062 PRESSURE: 91400 415.035 71.9716 -115.199 22.9253 161.693 -25.9641 -108.306 -96.3924 183.274 GPRESSURE: 91400 442.597 69.8359 -43.8682 -31.2827 155.493 10.6175 -180.211 116.789 264.996 PRESSAVG: 91400 67.4747 45.153 -11.2678 -1.7502 -8.34244 89.6897 -7.65671 0.411709 20.719 GPRESSAVG: 91400 58.3329 52.0601 -5.56524 -5.58186 -5.82046 99.9751 -12.9187 1.54736 26.0277 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 91400 CPU: 545.283, 0.00573383/step Wall: 545.283, 0.00573384/step, 0.000637093 hours remaining, 245.421875 MB of memory in use. ENERGY: 91400 2915.4134 15661.6045 14358.7764 197.5207 -226760.6672 7215.0829 97.1046 0.0000 36037.0979 -150278.0669 207.1057 -186315.1648 -150032.7312 207.6777 253.3340 287.6953 745964.1692 26.6171 26.1800 PRESSURE: 91440 -332.103 158.154 100.493 77.168 34.3541 135.9 92.5918 72.9303 -105.268 GPRESSURE: 91440 -247.709 140.993 132.57 142.861 82.0485 116.95 43.8482 -57.3229 -120.116 PRESSAVG: 91440 -86.9467 21.8486 60.9433 -42.8296 110.217 108.037 52.0182 38.4194 31.8532 GPRESSAVG: 91440 -79.3797 8.87806 58.4136 -35.818 108.167 108.716 59.5458 35.5618 27.141 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 91440 CPU: 545.513, 0.00575167/step Wall: 545.513, 0.00575167/step, 0.000575167 hours remaining, 245.421875 MB of memory in use. ENERGY: 91440 2878.9163 15671.6829 14347.5378 195.4479 -226473.4328 6954.7215 89.2169 0.0000 36097.3718 -150238.5377 207.4521 -186335.9096 -149984.9939 207.4621 -134.3389 -95.2586 747020.9201 18.3745 18.6429 PRESSURE: 91480 -104.325 32.918 -42.6728 -41.0723 -293.806 -87.2778 -22.5289 -132.157 113.457 GPRESSURE: 91480 -130.896 -16.5264 -28.972 -45.8987 -215.598 -90.0836 34.0233 -128.514 131.645 PRESSAVG: 91480 -95.1848 13.3056 -17.0455 -64.4209 5.91057 -24.7951 -17.9023 -75.0825 -5.05234 GPRESSAVG: 91480 -99.5319 20.7427 -16.1144 -66.1298 7.27526 -30.7908 -19.4705 -73.2157 -2.57538 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 91480 CPU: 545.741, 0.00570561/step Wall: 545.741, 0.0057056/step, 0.000507165 hours remaining, 245.421875 MB of memory in use. ENERGY: 91480 2883.8496 15702.8495 14376.5326 187.0631 -226466.0483 6736.0510 90.4555 0.0000 36233.5229 -150255.7242 208.2346 -186489.2470 -149989.9526 207.5489 -94.8914 -71.6164 746471.6824 -31.4422 -31.6107 PRESSURE: 91520 -55.7161 -115.705 -90.3234 -199.969 107.213 -13.1452 -39.8423 -22.4877 140.007 GPRESSURE: 91520 22.1942 -95.6929 -85.6619 -143.17 172.104 -31.5712 -77.3078 131.593 100.863 PRESSAVG: 91520 -110.379 29.8024 -148.596 -50.0791 67.9683 40.4725 -106.124 16.8205 21.6861 GPRESSAVG: 91520 -108.159 29.4057 -150.348 -54.592 71.2217 43.8595 -109.142 12.6746 15.618 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 91520 CPU: 545.969, 0.00570111/step Wall: 545.969, 0.00570111/step, 0.00044342 hours remaining, 245.421875 MB of memory in use. ENERGY: 91520 2871.7766 15650.4945 14366.6727 176.6085 -226737.6222 7183.0104 97.7185 0.0000 36154.5145 -150236.8265 207.7805 -186391.3410 -149986.6121 207.8830 63.8344 98.3872 746865.1729 -6.9081 -7.1066 PRESSURE: 91560 180.71 55.7662 -191.184 25.1561 565.246 -6.76749 -171.223 -10.0473 -97.71 GPRESSURE: 91560 193.047 71.5306 -186.069 41.9731 536.301 -36.0946 -209.879 7.68506 0.554277 PRESSAVG: 91560 -13.3969 -45.2622 -66.4532 -109.679 157.56 17.4428 -33.7689 9.85783 -25.7781 GPRESSAVG: 91560 -16.7849 -46.6603 -68.4814 -113.902 158.26 18.7823 -23.459 19.9646 -22.387 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 91560 CPU: 546.197, 0.0056852/step Wall: 546.197, 0.0056852/step, 0.000379013 hours remaining, 245.421875 MB of memory in use. ENERGY: 91560 2908.4111 15571.1939 14453.1022 199.7145 -226578.7077 7012.9162 92.4200 0.0000 36157.8055 -150183.1444 207.7994 -186340.9499 -149930.4249 207.8493 216.0819 243.3009 746432.0329 39.4615 39.6960 PRESSURE: 91600 -188.068 -156.473 236.825 -131.655 73.3641 -55.7269 246.315 -68.7638 361.309 GPRESSURE: 91600 -133.995 -233.413 232.737 -41.4218 119.745 -113.121 127.49 -124.819 365.062 PRESSAVG: 91600 -145.811 2.93935 -27.4731 2.95568 210.354 -53.6963 -13.0652 -56.3783 7.39969 GPRESSAVG: 91600 -141.249 -3.3431 -22.6197 4.76197 202.86 -54.8729 -25.8477 -61.5171 8.04171 TIMING: 91600 CPU: 546.424, 0.00567821/step Wall: 546.424, 0.00567821/step, 0.000315456 hours remaining, 245.507812 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: 91600 2857.4252 15765.1165 14389.0471 192.8030 -226486.5710 7047.5857 95.0769 0.0000 36000.6145 -150138.9021 206.8960 -186139.5166 -149885.9246 207.3767 82.2015 116.9374 745924.4994 23.9810 23.2176 PRESSURE: 91640 -71.8586 7.11053 -244.635 73.9852 367.241 -23.2997 -198.992 -53.1228 422.73 GPRESSURE: 91640 -4.34691 69.5407 -215.914 121.009 381.893 -42.3169 -75.6048 40.6044 411.774 PRESSAVG: 91640 -84.9207 -81.5985 6.58466 -34.9688 95.5523 56.2929 44.8363 31.7062 -27.8058 GPRESSAVG: 91640 -90.7206 -71.1365 2.03479 -27.5679 100.675 61.9572 54.0214 26.165 -26.1622 TIMING: 91640 CPU: 546.655, 0.00576851/step Wall: 546.655, 0.00576851/step, 0.000256378 hours remaining, 245.507812 MB of memory in use. ENERGY: 91640 2874.2508 15737.8351 14441.1441 180.4040 -226385.3344 6732.9571 98.9378 0.0000 36302.4173 -150017.3882 208.6305 -186319.8055 -149761.0393 208.0438 239.3707 263.1068 746458.1827 -5.7247 -5.4025 PRESSURE: 91680 -89.1235 81.9357 178.902 166.218 80.0692 -27.9516 201.994 -72.0674 235.782 GPRESSURE: 91680 -53.005 66.499 73.5814 87.0864 118.763 -20.1565 176.236 -23.7837 261.313 PRESSAVG: 91680 1.42211 -21.4914 -32.9987 55.7909 60.5326 53.875 0.0466865 21.388 20.22 GPRESSAVG: 91680 1.4988 -20.1937 -32.0235 47.4915 57.0215 47.734 -5.15638 22.423 23.2479 TIMING: 91680 CPU: 546.884, 0.00573875/step Wall: 546.884, 0.00573875/step, 0.000191292 hours remaining, 245.507812 MB of memory in use. ENERGY: 91680 2950.2185 15537.9082 14418.7427 186.4272 -226400.8361 6984.5798 96.7263 0.0000 36169.2064 -150057.0270 207.8649 -186226.2334 -149793.7627 208.0500 75.5760 109.0235 746461.1859 27.3916 27.2561 PRESSURE: 91720 119.193 -80.8879 -134.831 -27.8289 -39.7009 84.6968 -121.412 46.3717 268.766 GPRESSURE: 91720 206.367 -161.738 -167.169 -21.406 -28.6595 9.4177 -21.7301 22.5267 241.06 PRESSAVG: 91720 -133.772 -67.3634 -111.619 7.62846 70.0309 9.11913 -100.183 -23.4796 -6.5745 GPRESSAVG: 91720 -132.174 -76.892 -113.477 17.6879 70.9163 11.4346 -98.4733 -17.3503 -7.89902 TIMING: 91720 CPU: 547.112, 0.00570041/step Wall: 547.112, 0.00570041/step, 0.000126676 hours remaining, 245.464844 MB of memory in use. ENERGY: 91720 2805.0452 15675.8351 14432.2976 172.9546 -226457.4504 6965.5099 96.6524 0.0000 36215.6192 -150093.5364 208.1317 -186309.1555 -149840.6247 207.7768 116.0860 139.5893 746137.1247 -23.4385 -23.0522 PRESSURE: 91760 -32.1661 71.0003 -128.099 84.1019 152.908 118.537 -166.398 94.5925 -135.7 GPRESSURE: 91760 -47.2911 118.543 -128.451 -58.146 182.739 203.816 -226.554 149.322 -53.8861 PRESSAVG: 91760 -37.8814 -22.9772 -84.1575 6.4905 14.8002 29.9686 -91.4072 -0.136174 21.3261 GPRESSAVG: 91760 -41.2346 -23.4245 -82.3312 1.21562 16.4442 23.47 -87.4071 -10.2549 20.9717 TIMING: 91760 CPU: 547.342, 0.00575791/step Wall: 547.342, 0.0057579/step, 6.39767e-05 hours remaining, 245.464844 MB of memory in use. ENERGY: 91760 2909.4480 15614.9820 14418.8599 190.2323 -226342.2316 6888.4425 95.8090 0.0000 36050.9909 -150173.4671 207.1855 -186224.4580 -149920.0769 207.5621 -4.9863 27.1871 746506.4283 -0.5850 -1.2729 PRESSURE: 91800 -96.9906 -104.969 -43.0016 -112.581 261.421 78.4045 -109.38 68.0034 125.145 GPRESSURE: 91800 -25.4161 -81.4206 -23.2131 -84.8476 310.404 45.1104 -51.2795 19.3786 101.925 PRESSAVG: 91800 -48.8564 -20.5792 0.952206 -22.867 4.89836 -25.9224 -51.673 -45.1489 21.7825 GPRESSAVG: 91800 -46.1205 -18.0808 4.64908 -18.8344 6.99948 -15.5231 -58.8138 -42.7307 19.5934 TIMING: 91800 CPU: 547.57, 0.00567854/step Wall: 547.57, 0.00567855/step, 0 hours remaining, 245.464844 MB of memory in use. ENERGY: 91800 2886.1441 15577.9734 14375.8842 174.6395 -226433.4533 6983.6801 95.2695 0.0000 36163.0830 -150176.7795 207.8297 -186339.8625 -149921.2523 207.6033 96.5254 128.9712 745863.3477 -7.3918 -6.5092 TCL: Setting parameter langevintemp to 212 TCL: Setting parameter langevinpistontemp to 212 TCL: Running for 600 steps PRESSURE: 91800 -98.3413 -107.059 -42.3674 -114.67 262.06 81.2693 -108.746 70.8679 124.747 GPRESSURE: 91800 -26.2056 -81.6738 -23.0083 -85.1008 310.894 45.1125 -51.0747 19.3804 102.003 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 91800 2886.1441 15577.9734 14375.8842 174.6395 -226433.4528 6983.6803 95.2695 0.0000 36162.1551 -150177.7068 207.8244 -186339.8619 -149920.8754 207.8244 96.1553 128.8971 745863.3477 96.1553 128.8971 PRESSURE: 91840 -12.5164 202.699 40.3604 198.856 166.632 66.3738 -40.3804 70.569 138.912 GPRESSURE: 91840 61.9259 215.348 92.2757 139.649 109.18 69.7397 -89.6734 181.634 208.219 PRESSAVG: 91840 -14.0073 -0.581114 28.2423 -6.62988 30.4767 59.0478 -54.3814 49.2423 -34.2859 GPRESSAVG: 91840 -12.5728 5.01566 34.1985 -15.1321 26.2154 58.8688 -59.7882 50.1425 -32.9728 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 91840 CPU: 547.81, 0.00568851/step Wall: 547.81, 0.00568851/step, 0.00088488 hours remaining, 245.507812 MB of memory in use. ENERGY: 91840 2871.7208 15730.4344 14360.4169 175.4142 -226671.1057 7255.0599 91.8978 0.0000 36003.6996 -150182.4620 206.9138 -186186.1617 -149933.9576 207.8602 97.6758 126.4417 745419.4309 -5.9388 -6.4434 PRESSURE: 91880 174.072 -96.8613 -17.6865 -103.207 369.062 -252.275 -53.7116 -178.685 302.684 GPRESSURE: 91880 221.93 -87.8993 11.9748 -30.8063 415.35 -291.544 -9.40444 -147.695 320.884 PRESSAVG: 91880 -32.7255 113.119 -14.1222 108.903 32.3731 28.1624 -61.0452 52.8805 12.6643 GPRESSAVG: 91880 -35.6908 108.075 -23.1049 118.46 35.5435 29.9732 -57.7817 50.241 15.2962 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 91880 CPU: 548.036, 0.00566086/step Wall: 548.036, 0.00566086/step, 0.000817679 hours remaining, 245.507812 MB of memory in use. ENERGY: 91880 2864.3578 15540.7874 14375.4427 181.5759 -226843.6177 7288.0429 90.3022 0.0000 36320.4215 -150182.6873 208.7340 -186503.1087 -149928.5804 207.7637 281.9394 319.3882 743896.8231 4.1040 5.0496 PRESSURE: 91920 102.419 78.6184 -142.966 69.5792 151.228 143.713 -187.463 283.059 12.3314 GPRESSURE: 91920 123.878 127.357 -105.116 -0.175311 150.583 253.95 -53.0983 310.683 83.2182 PRESSAVG: 91920 19.7873 -7.07874 31.0587 -14.0647 59.524 29.3115 -12.4618 158.407 -51.8797 GPRESSAVG: 91920 19.7895 -2.05008 33.918 -22.5668 54.684 18.6004 -2.39526 160.297 -49.0653 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 91920 CPU: 548.265, 0.00572489/step Wall: 548.265, 0.00572489/step, 0.000763319 hours remaining, 245.507812 MB of memory in use. ENERGY: 91920 2814.3740 15642.0690 14369.2044 189.7334 -226239.1578 6792.7034 98.6623 0.0000 36161.1131 -150171.2982 207.8184 -186332.4112 -149916.3859 208.0602 88.6595 119.2263 744338.1918 9.1439 8.4694 PRESSURE: 91960 -48.7044 -141.302 75.4366 -147.692 -134.326 19.2289 1.93278 105.294 -219.73 GPRESSURE: 91960 -19.6953 -37.1315 73.2301 -24.1738 -60.1164 -21.5705 39.701 178.356 -212.946 PRESSAVG: 91960 49.1119 92.6237 91.2485 81.1565 -72.4567 -42.3793 39.8038 69.2348 8.32038 GPRESSAVG: 91960 50.7483 88.3838 93.8121 93.1197 -66.2182 -36.136 30.1755 70.4121 2.18435 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 91960 CPU: 548.494, 0.00571493/step Wall: 548.494, 0.00571492/step, 0.000698491 hours remaining, 245.507812 MB of memory in use. ENERGY: 91960 2878.4056 15755.8017 14401.6486 172.7669 -226086.8515 6614.8128 90.9269 0.0000 36106.5369 -150065.9522 207.5048 -186172.4890 -149813.8220 207.6156 -134.2534 -97.5859 745387.6023 -5.0081 -4.4285 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 92000 WRITING COORDINATES TO RESTART FILE AT STEP 92000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 92000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 92000 -103.218 -70.6765 29.543 -48.0148 -123.308 -90.8478 -62.4561 6.19684 21.981 GPRESSURE: 92000 -83.3421 -66.3105 73.3859 -108.91 -110.296 -60.4421 -130.546 -56.5745 57.1292 PRESSAVG: 92000 -2.81654 3.26592 45.7704 15.6016 101.035 -27.2816 -46.6306 60.4658 24.1216 GPRESSAVG: 92000 1.50317 3.15564 39.4394 12.5547 93.6256 -34.2234 -44.197 66.9174 25.4094 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 92000 CPU: 548.842, 0.00872115/step Wall: 548.842, 0.00872115/step, 0.000969017 hours remaining, 245.507812 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: 92000 2877.8862 15703.2933 14397.4165 176.0834 -226432.4290 6861.8695 90.9808 0.0000 36240.4540 -150084.4453 208.2744 -186324.8993 -149827.6920 207.9141 -68.1816 -45.5029 744431.5558 40.7799 40.1794 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92000 PRESSURE: 92040 -208.292 -124.756 175.126 -87.4307 8.96093 -71.1797 122.445 -12.1866 -244.84 GPRESSURE: 92040 -140.462 -87.022 158.259 -58.2787 70.1794 -89.0045 44.5176 -216.354 -252.138 PRESSAVG: 92040 -46.4879 7.60652 41.7805 38.402 39.7088 -112.697 -37.1314 -33.876 2.65178 GPRESSAVG: 92040 -54.1517 9.70218 42.3404 31.4822 51.2111 -105.747 -30.8715 -42.8746 0.404091 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 92040 CPU: 549.071, 0.00572088/step Wall: 549.071, 0.00572088/step, 0.000572088 hours remaining, 245.507812 MB of memory in use. ENERGY: 92040 2940.5032 15726.9164 14409.5139 182.9483 -226380.3225 6834.2024 94.8304 0.0000 36149.1740 -150042.2339 207.7498 -186191.4078 -149789.1544 208.0325 -148.0570 -107.4736 744453.8295 -1.3758 -0.8455 PRESSURE: 92080 41.4566 10.3042 -114.992 47.1702 78.7968 55.5713 -108.462 59.8827 178.41 GPRESSURE: 92080 59.424 -73.8008 -101.648 36.5333 104.441 64.8064 -96.4183 94.7218 221.805 PRESSAVG: 92080 -9.84403 -97.7103 45.3362 -57.6741 -18.6145 -6.0909 20.2753 19.274 -1.59686 GPRESSAVG: 92080 -3.38284 -102.252 48.2611 -51.0237 -25.8654 -10.4961 24.3923 28.6376 -1.97776 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 92080 CPU: 549.302, 0.00575605/step Wall: 549.302, 0.00575605/step, 0.000511649 hours remaining, 245.507812 MB of memory in use. ENERGY: 92080 2880.7363 15684.0304 14371.5244 169.3975 -226390.1438 6804.1785 100.0016 0.0000 36391.3070 -149988.9682 209.1413 -186380.2751 -149734.7628 207.9151 99.5545 128.5566 744666.5738 -10.0185 -10.4087 PRESSURE: 92120 69.3636 -112.905 73.3062 -121.201 -142.45 -100.247 90.5871 -60.2701 304.865 GPRESSURE: 92120 90.0652 -15.489 57.97 -81.8186 -39.9659 -113.471 35.3528 -14.0996 276.433 PRESSAVG: 92120 25.6949 -6.68587 -8.89539 7.48741 -51.8715 -57.2418 8.08793 -31.8299 -13.5161 GPRESSAVG: 92120 24.271 -7.06303 -9.8816 8.73617 -47.8738 -51.9226 -3.07076 -40.5567 -15.6699 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 92120 CPU: 549.533, 0.00578487/step Wall: 549.533, 0.00578487/step, 0.000449934 hours remaining, 245.507812 MB of memory in use. ENERGY: 92120 2945.0330 15703.9785 14374.9848 170.4863 -226417.8966 6972.3836 92.8061 0.0000 36236.8907 -149921.3335 208.2539 -186158.2242 -149670.8378 208.2274 77.2594 108.8439 745071.6164 -13.2309 -13.0909 LDB: ============= START OF LOAD BALANCING ============== 562.168 LDB: ============== END OF LOAD BALANCING =============== 562.168 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 562.169 PRESSURE: 92160 -210.72 -1.64043 201.796 -16.3874 111.956 -245.88 221.198 -194.579 18.3844 GPRESSURE: 92160 -125.177 -23.2326 244.65 -36.6137 100.772 -219.728 131.338 -258.386 29.367 PRESSAVG: 92160 -28.1527 -13.5088 9.39539 -27.4153 55.284 -118.323 25.6596 -78.4386 -19.623 GPRESSAVG: 92160 -26.8996 -8.3718 13.7034 -31.5543 50.5045 -118.695 19.7315 -70.7961 -15.9571 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 92160 CPU: 549.768, 0.0058655/step Wall: 549.768, 0.0058655/step, 0.000391033 hours remaining, 245.109375 MB of memory in use. ENERGY: 92160 2875.5131 15705.6149 14396.0565 174.4093 -226381.5883 6922.2831 97.0428 0.0000 36342.2888 -149868.3797 208.8596 -186210.6685 -149613.1571 208.1828 -26.7933 1.6538 746314.3508 2.5028 2.5493 PRESSURE: 92200 189.599 114.609 -165.212 113.248 38.8738 -136.656 -149.015 -43.4496 -306.18 GPRESSURE: 92200 201.209 62.6447 -229.574 161.02 120.305 -94.883 -28.1597 -45.9002 -311.203 PRESSAVG: 92200 -59.5397 101.46 -45.5547 97.5138 116.187 -54.7866 -22.2251 19.3029 -20.7137 GPRESSAVG: 92200 -65.8627 99.6298 -52.7904 96.8142 120.494 -54.3208 -7.95964 10.4568 -18.3929 TIMING: 92200 CPU: 549.999, 0.00577556/step Wall: 549.999, 0.00577556/step, 0.000320864 hours remaining, 245.109375 MB of memory in use. ENERGY: 92200 2888.3250 15633.6286 14391.6632 189.2809 -226375.2949 7000.9396 93.7663 0.0000 36360.6142 -149817.0772 208.9649 -186177.6914 -149566.0727 208.2891 -25.9023 3.4371 746460.5764 11.9779 12.0795 PRESSURE: 92240 -299.765 16.5745 -172.76 12.0211 -185.087 145.119 -187.469 204.903 55.3218 GPRESSURE: 92240 -294.21 -24.7453 -167.069 40.6964 -135.862 163.672 -186.384 229.37 96.031 PRESSAVG: 92240 -67.4076 51.121 10.1587 43.9776 63.079 59.013 6.98587 138.848 13.9881 GPRESSAVG: 92240 -63.2967 47.6248 15.8006 42.5003 57.2962 57.8838 1.29314 145.539 14.9618 TIMING: 92240 CPU: 550.228, 0.0057424/step Wall: 550.228, 0.0057424/step, 0.000255218 hours remaining, 245.109375 MB of memory in use. ENERGY: 92240 2960.4415 15743.2134 14366.0456 194.1880 -226274.0625 7013.8410 93.7185 0.0000 36198.7396 -149703.8749 208.0347 -185902.6145 -149450.0125 208.6238 -143.1767 -111.3469 746196.3616 3.2199 2.9871 LDB: ============= START OF LOAD BALANCING ============== 562.747 LDB: Largest compute 2330 load 0.065720 is 18.1% of average load 0.363367 LDB: Average compute 0.009991 is 2.7% of average load 0.363367 LDB: TIME 562.749 LOAD: AVG 0.363367 MAX 0.407142 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 None MEM: 245.109 MB LDB: TIME 562.749 LOAD: AVG 0.363367 MAX 0.407142 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 245.109 MB LDB: TIME 562.749 LOAD: AVG 0.363367 MAX 0.407142 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 245.109 MB LDB: ============== END OF LOAD BALANCING =============== 562.751 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 562.754 PRESSURE: 92280 -272.98 16.395 51.5602 28.5611 -121.012 -6.37314 -17.6963 76.6015 -95.3067 GPRESSURE: 92280 -219.727 -8.19273 0.187954 -47.5208 -107.974 -60.2374 5.42223 33.2151 -66.121 PRESSAVG: 92280 -52.1413 30.4625 49.8792 37.9621 76.2354 20.8041 1.56529 92.3742 -5.12913 GPRESSAVG: 92280 -51.7441 35.1794 44.0922 37.841 79.7515 9.2505 -4.44511 89.8352 -9.14719 TIMING: 92280 CPU: 550.468, 0.00600304/step Wall: 550.468, 0.00600304/step, 0.000200101 hours remaining, 244.820312 MB of memory in use. ENERGY: 92280 2886.0270 15763.0759 14413.4923 183.1984 -225958.5012 6705.2667 91.6889 0.0000 36277.5750 -149638.1770 208.4877 -185915.7520 -149381.8421 208.8286 -163.0996 -131.2739 748019.3664 6.3216 6.2867 PRESSURE: 92320 -97.9531 40.8448 -18.4943 43.4083 115.576 175.984 -92.8158 211.345 -78.4978 GPRESSURE: 92320 -62.3137 79.3557 -22.3043 24.0037 188.536 199.172 -44.7501 107.253 -76.1634 PRESSAVG: 92320 -34.9676 -39.7156 10.1628 -37.444 -44.4014 67.9553 -63.5982 135.945 37.203 GPRESSAVG: 92320 -35.6108 -44.2468 15.1805 -36.1344 -46.1466 74.1738 -55.0504 138.579 39.4157 TIMING: 92320 CPU: 550.698, 0.0057312/step Wall: 550.698, 0.00573121/step, 0.00012736 hours remaining, 245.058594 MB of memory in use. ENERGY: 92320 2945.9979 15643.9008 14391.1492 185.0608 -226125.4518 6986.3484 95.4616 0.0000 36232.6961 -149644.8369 208.2298 -185877.5331 -149391.6691 208.7162 -20.2917 16.6862 747570.4958 -14.0553 -14.1139 PRESSURE: 92360 -108.413 21.8838 76.6574 17.162 -348.853 -47.8261 21.5345 -49.4364 257.175 GPRESSURE: 92360 -72.7466 37.0581 -12.0543 3.21843 -258.555 -9.71319 -40.5554 105.379 221.752 PRESSAVG: 92360 -2.86485 38.2834 2.49706 37.4362 37.5808 53.8985 -69.0613 55.1563 2.83205 GPRESSAVG: 92360 -1.18726 49.7721 3.94628 34.563 37.0107 61.061 -66.2924 44.2312 2.2504 TIMING: 92360 CPU: 550.928, 0.00576666/step Wall: 550.928, 0.00576666/step, 6.4074e-05 hours remaining, 245.386719 MB of memory in use. ENERGY: 92360 2951.7152 15632.8361 14368.8804 193.4209 -226014.6876 6670.0010 92.6033 0.0000 36524.4081 -149580.8227 209.9063 -186105.2308 -149321.9926 209.1595 -66.6971 -36.5165 747480.7693 12.5160 12.6913 PRESSURE: 92400 -351.262 -113.097 -42.4519 -144.885 28.533 -42.1992 -65.1948 -69.5766 -178.455 GPRESSURE: 92400 -299.167 -86.3534 -81.88 -121.899 29.2612 -102.198 15.5039 -53.2945 -137.673 PRESSAVG: 92400 -96.5102 -27.0746 17.5305 -41.5413 83.0066 1.92167 -27.5765 -0.630788 36.1555 GPRESSAVG: 92400 -100.853 -40.3116 12.2994 -38.0946 89.8606 -3.45198 -33.9586 2.75352 34.3901 TIMING: 92400 CPU: 551.157, 0.00572775/step Wall: 551.157, 0.00572775/step, 0 hours remaining, 245.386719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 92400 2946.9862 15770.4178 14365.4580 178.7228 -226008.1837 6676.5567 90.2487 0.0000 36427.0275 -149552.7660 209.3466 -185979.7935 -149299.9016 209.0224 -167.0614 -135.8594 746907.3149 7.5506 7.7993 TCL: Setting parameter langevintemp to 213 TCL: Setting parameter langevinpistontemp to 213 TCL: Running for 600 steps PRESSURE: 92400 -348.123 -114.741 -42.3988 -146.529 29.5771 -43.7108 -65.1415 -71.0884 -180.373 GPRESSURE: 92400 -298.879 -86.4513 -81.7029 -121.997 28.8514 -102.428 15.6811 -53.5241 -137.7 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 92400 2946.9862 15770.4178 14365.4580 178.7228 -226008.1835 6676.5567 90.2487 0.0000 36426.0829 -149553.7103 209.3412 -185979.7933 -149299.8561 209.3412 -166.3063 -135.9092 746907.3149 -166.3063 -135.9092 PRESSURE: 92440 -299.676 -84.0348 192.717 -115.669 174.29 -260.662 224.984 -238.823 -386.648 GPRESSURE: 92440 -249.574 -80.1812 186.713 -66.8749 191.598 -128.622 187.767 -390.704 -350.304 PRESSAVG: 92440 -87.4844 1.44865 28.2239 -36.3725 90.5103 -19.4327 47.7117 -32.3021 -38.4896 GPRESSAVG: 92440 -88.2109 10.8953 31.0069 -40.0562 83.179 -14.8958 49.2589 -37.7446 -31.346 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 92440 CPU: 551.401, 0.00576249/step Wall: 551.401, 0.00576249/step, 0.000896388 hours remaining, 245.386719 MB of memory in use. ENERGY: 92440 2879.4772 15821.9530 14372.0578 188.1427 -225917.6065 6579.5978 95.2180 0.0000 36469.9670 -149511.1931 209.5934 -185981.1601 -149252.5639 209.1277 -170.6780 -136.0931 747265.6794 -11.8212 -12.1259 PRESSURE: 92480 -0.766345 105.454 -110.735 108.405 21.9482 -97.354 -89.3517 1.23449 -133.16 GPRESSURE: 92480 0.686242 105.774 -78.2559 93.9787 89.0182 -123.601 16.693 -53.5296 -112.909 PRESSAVG: 92480 -86.5488 85.3623 59.3812 72.9973 52.4105 -137.508 88.1678 -83.5874 -3.53374 GPRESSAVG: 92480 -86.6647 79.2295 58.6547 83.1063 59.1245 -142.687 86.8855 -68.8669 -8.5978 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 92480 CPU: 551.633, 0.00579114/step Wall: 551.633, 0.00579114/step, 0.000836498 hours remaining, 245.386719 MB of memory in use. ENERGY: 92480 2921.1167 15748.6784 14387.3356 192.1578 -226098.6133 6779.2752 89.0192 0.0000 36475.4523 -149505.5781 209.6249 -185981.0304 -149246.4336 209.7708 -37.3259 -7.7350 746367.3849 -12.5574 -12.0460 PRESSURE: 92520 -145.245 -5.34584 128.769 -1.11236 -132.905 72.9354 136.048 164.322 53.2036 GPRESSURE: 92520 -122.837 44.6179 107.401 36.7228 -32.4141 86.8009 31.7399 244.744 23.6464 PRESSAVG: 92520 -102.459 23.92 -63.8818 30.3458 70.8234 51.5053 -44.9469 144.854 17.9023 GPRESSAVG: 92520 -100.362 19.9828 -64.9677 23.5594 70.1606 52.1612 -46.6397 136.579 16.376 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 92520 CPU: 551.866, 0.00582502/step Wall: 551.866, 0.00582502/step, 0.00077667 hours remaining, 245.468750 MB of memory in use. ENERGY: 92520 2910.4107 15763.6995 14442.0468 172.1218 -225805.8045 6684.0448 92.1258 0.0000 36257.1159 -149484.2391 208.3701 -185741.3550 -149226.9712 209.0579 -74.9820 -43.8682 746824.1608 -4.5777 -4.6086 PRESSURE: 92560 -165.599 -3.60422 -187.608 9.603 -83.1273 26.7697 -213.775 62.3378 172.101 GPRESSURE: 92560 -145.421 -60.3318 -227.503 57.8956 -54.2167 -21.3886 -167.783 -10.3364 229.167 PRESSAVG: 92560 -76.2051 41.5898 55.0861 52.7936 182.341 38.0126 33.717 113.863 -17.5879 GPRESSAVG: 92560 -74.9062 54.3406 54.6734 47.2873 178.509 39.0835 34.5456 114.62 -13.9878 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 92560 CPU: 552.1, 0.00587067/step Wall: 552.1, 0.00587067/step, 0.000717526 hours remaining, 245.425781 MB of memory in use. ENERGY: 92560 2882.3574 15688.3954 14436.2056 193.5793 -226246.5774 7016.2513 88.9983 0.0000 36374.3071 -149566.4830 209.0436 -185940.7902 -149310.1216 209.1371 -25.5418 9.8430 746521.1655 29.5160 29.8716 PRESSURE: 92600 -305.828 95.8637 161.007 77.6571 -30.0828 -18.115 157.3 -28.8103 -291.596 GPRESSURE: 92600 -182.47 139.433 126.294 56.2448 -8.4945 12.7696 191.56 -128.191 -347.469 PRESSAVG: 92600 -60.5497 65.8119 49.5189 64.8259 57.1649 32.014 29.2542 48.0885 5.34528 GPRESSAVG: 92600 -57.0209 57.4024 56.1718 64.8858 55.979 29.1192 19.4875 54.8638 3.00212 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 92600 CPU: 552.335, 0.00586173/step Wall: 552.335, 0.00586173/step, 0.000651303 hours remaining, 245.425781 MB of memory in use. ENERGY: 92600 2916.6211 15781.8638 14331.7250 183.6600 -225902.9125 6872.5690 88.5022 0.0000 36207.4111 -149520.5605 208.0845 -185727.9716 -149267.3336 208.7938 -209.1691 -179.4777 747501.8292 0.6535 0.6534 PRESSURE: 92640 -181.73 22.9874 -88.4535 -13.2794 -94.033 -46.0869 -54.7152 -65.5031 197.04 GPRESSURE: 92640 -189.68 13.4496 -126.049 20.5383 -17.0039 -70.371 11.755 -36.6401 229.455 PRESSAVG: 92640 -82.5664 9.15002 19.2601 -16.8565 138.389 3.77396 38.6775 -14.9094 28.6496 GPRESSAVG: 92640 -86.7373 6.27713 14.7199 -6.98173 141.497 8.33678 40.4307 -25.0147 31.3377 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 92640 CPU: 552.567, 0.00580613/step Wall: 552.567, 0.00580613/step, 0.000580613 hours remaining, 245.468750 MB of memory in use. ENERGY: 92640 2957.3265 15855.4520 14309.4072 176.3732 -226103.7243 7081.9600 87.6284 0.0000 36201.9027 -149433.6744 208.0528 -185635.5771 -149183.7148 208.9166 -26.2408 7.5904 746648.8518 28.1573 28.6993 PRESSURE: 92680 305.887 -83.5365 -54.7048 -145.49 33.2261 294.819 -11.7659 255.854 110.072 GPRESSURE: 92680 311.66 -36.8786 -130.861 -93.6937 92.3433 277.324 -68.4698 203 138.711 PRESSAVG: 92680 23.95 123.598 -54.8456 70.1332 -51.1809 -1.07808 -13.6881 -29.5427 -18.2945 GPRESSAVG: 92680 25.1789 125.857 -54.4151 65.0248 -52.3181 -5.40016 -12.3728 -25.9779 -18.3859 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 92680 CPU: 552.797, 0.00574254/step Wall: 552.797, 0.00574254/step, 0.000510448 hours remaining, 245.468750 MB of memory in use. ENERGY: 92680 2959.9558 15788.3017 14361.7165 182.5324 -226141.6925 7108.2892 94.6533 0.0000 36274.1270 -149372.1166 208.4679 -185646.2436 -149123.7668 209.1200 149.7282 180.9048 746472.9274 -15.1751 -15.1750 PRESSURE: 92720 -147.443 24.7838 68.3447 -39.63 462.673 -140.284 87.8118 -116.27 -131.728 GPRESSURE: 92720 -32.3887 41.9113 87.6416 -143.036 428.756 -172.732 152.283 -73.7468 -114.751 PRESSAVG: 92720 -67.4112 -2.02577 28.9253 -68.3558 97.9429 -9.51444 66.3029 -22.8756 60.0289 GPRESSAVG: 92720 -66.5776 -0.768001 30.3349 -70.8924 101.498 -8.82743 66.3368 -8.01471 55.9684 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 92720 CPU: 553.026, 0.00571994/step Wall: 553.026, 0.00571994/step, 0.000444885 hours remaining, 245.468750 MB of memory in use. ENERGY: 92720 2984.7287 15758.5016 14394.4049 185.6011 -226115.3303 7017.6669 105.0270 0.0000 36367.3943 -149302.0056 209.0039 -185669.4000 -149049.3374 209.4406 61.1674 93.8721 746257.4898 30.1868 30.2964 PRESSURE: 92760 17.786 3.00069 -77.6857 -12.7251 99.9122 135.47 -80.9358 173.265 -33.1081 GPRESSURE: 92760 36.7943 -35.0314 -151.731 71.7203 142.674 203.734 -102.333 159.163 -2.49832 PRESSAVG: 92760 -42.6826 -68.6601 -74.9065 -104.288 81.7536 8.86188 -64.6302 35.247 -55.1635 GPRESSAVG: 92760 -45.6276 -66.3824 -75.933 -100.535 84.1229 4.77235 -55.0618 24.0399 -54.8687 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 92760 CPU: 553.253, 0.00567647/step Wall: 553.253, 0.00567647/step, 0.000378431 hours remaining, 245.468750 MB of memory in use. ENERGY: 92760 2932.4456 15786.5097 14406.0514 166.7047 -226238.3015 6971.1190 95.3878 0.0000 36503.4624 -149376.6209 209.7859 -185880.0833 -149121.1897 209.4932 28.1967 58.9899 746287.8857 -5.3642 -5.4578 PRESSURE: 92800 -27.0982 25.8828 103.237 54.9873 47.8127 222.983 111.666 259.052 -454.456 GPRESSURE: 92800 18.578 9.30219 116.809 11.7591 25.1739 153.231 134.805 218.033 -378.988 PRESSAVG: 92800 -77.1776 61.2185 -24.9729 69.3705 71.0368 129.583 -22.4379 169.176 -20.0681 GPRESSAVG: 92800 -76.5096 60.0469 -24.7162 66.8367 61.0006 135.656 -23.1505 166.339 -10.8252 TIMING: 92800 CPU: 553.48, 0.00567118/step Wall: 553.48, 0.00567119/step, 0.000315066 hours remaining, 245.468750 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: 92800 3007.2861 15825.1657 14424.1453 194.7408 -225911.0468 6729.0596 89.3234 0.0000 36349.7337 -149291.5921 208.9024 -185641.3259 -149034.3089 209.2607 -144.5804 -111.7454 747140.4204 -8.7363 -8.7781 PRESSURE: 92840 -168.035 -125.291 -17.396 -87.5483 -50.9075 5.37963 -12.9776 65.5558 -209.992 GPRESSURE: 92840 -187.026 -123.967 -26.5218 -123.587 35.6272 -19.6888 -36.9828 97.5437 -178.51 PRESSAVG: 92840 -79.1695 -5.75439 66.5898 31.3817 -13.951 82.4942 68.1861 124.822 -22.9774 GPRESSAVG: 92840 -73.6297 -11.658 64.7422 36.1045 -12.9157 74.8658 60.3618 132.734 -29.1023 TIMING: 92840 CPU: 553.708, 0.0057187/step Wall: 553.708, 0.0057187/step, 0.000254164 hours remaining, 245.468750 MB of memory in use. ENERGY: 92840 2939.7980 15735.4253 14412.6428 197.7749 -225791.2501 6772.9460 82.9846 0.0000 36361.1155 -149288.5630 208.9678 -185649.6785 -149029.1098 209.3020 -142.9783 -109.9697 747406.3661 -38.6993 -38.5493 PRESSURE: 92880 -445.182 24.9732 171.685 17.2143 -301.411 150.6 219.025 155.958 -259.333 GPRESSURE: 92880 -343.518 12.7439 101.633 26.7073 -265.035 128.406 175.149 79.2588 -312.753 PRESSAVG: 92880 57.9508 5.77025 4.75675 27.3895 -24.8 63.5969 36.8033 91.0833 37.0176 GPRESSAVG: 92880 50.0076 5.69459 8.38977 18.1867 -13.4365 71.6273 24.6265 76.9912 33.7549 TIMING: 92880 CPU: 553.936, 0.00569335/step Wall: 553.936, 0.00569335/step, 0.000189778 hours remaining, 245.468750 MB of memory in use. ENERGY: 92880 2983.5906 15845.6077 14382.4589 180.8819 -225725.5253 6606.8333 92.6856 0.0000 36436.7957 -149196.6717 209.4028 -185633.4673 -148941.4438 209.7037 -335.3084 -307.1019 746672.1608 23.3895 23.4420 PRESSURE: 92920 82.8237 209.332 34.2083 148.787 -208.824 74.7523 114.663 78.9998 -332.396 GPRESSURE: 92920 145.494 155.299 -31.0479 153.206 -153.726 15.6337 126.189 87.1896 -357.049 PRESSAVG: 92920 -73.5495 36.1477 -21.7433 -4.56962 18.6528 51.7192 53.5605 50.0779 -2.13749 GPRESSAVG: 92920 -66.3093 41.8831 -26.463 9.90654 9.08059 54.5091 69.1983 55.2234 0.93311 TIMING: 92920 CPU: 554.162, 0.00564484/step Wall: 554.162, 0.00564484/step, 0.000125441 hours remaining, 245.468750 MB of memory in use. ENERGY: 92920 3001.1268 15697.3886 14344.8439 177.3020 -225972.5089 6804.1223 91.8346 0.0000 36656.9771 -149198.9136 210.6682 -185855.8907 -148944.6353 210.1841 -152.7989 -121.7601 746013.3337 -19.0114 -18.7652 PRESSURE: 92960 -167.406 42.5886 66.045 -16.7536 -28.8129 -98.3738 58.1236 -124.281 -62.8479 GPRESSURE: 92960 -128.68 3.96404 46.3347 81.8037 -84.8603 -29.7298 48.311 -141.742 42.0543 PRESSAVG: 92960 45.5942 116.021 18.7131 56.9795 19.5954 30.1434 52.1217 18.41 14.8665 GPRESSAVG: 92960 42.1466 114.474 19.2008 55.3235 22.0341 29.032 52.5149 23.3228 16.3155 TIMING: 92960 CPU: 554.391, 0.00574118/step Wall: 554.391, 0.00574118/step, 6.37908e-05 hours remaining, 245.425781 MB of memory in use. ENERGY: 92960 3022.7068 15684.2498 14371.3840 173.4813 -225881.9708 6768.2477 94.2567 0.0000 36605.5229 -149162.1216 210.3724 -185767.6446 -148897.8777 210.4693 -86.3557 -57.1619 746736.8253 26.6854 26.8321 PRESSURE: 93000 -52.4445 133.951 43.7283 107.381 -326.734 108.809 15.3245 89.0567 -282.157 GPRESSURE: 93000 -70.3139 44.52 3.5863 51.8859 -266.793 99.3105 71.1467 53.853 -232.039 PRESSAVG: 93000 -16.3282 135.471 112.644 85.9786 -20.014 43.6513 91.0572 30.9493 -21.2965 GPRESSAVG: 93000 -15.9225 140.614 116.861 80.5004 -19.1034 41.2886 87.0076 26.1914 -21.4541 TIMING: 93000 CPU: 554.625, 0.00582585/step Wall: 554.625, 0.00582585/step, 0 hours remaining, 245.425781 MB of memory in use. ENERGY: 93000 2931.3966 15799.6029 14374.0199 166.4426 -225856.0486 6759.6221 92.8056 0.0000 36584.4176 -149147.7412 210.2512 -185732.1588 -148889.9261 209.9967 -220.4453 -189.7155 747012.7001 -19.2129 -18.8267 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 93000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 93000 WRITING COORDINATES TO RESTART FILE AT STEP 93000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 93000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 214 TCL: Setting parameter langevinpistontemp to 214 TCL: Running for 600 steps PRESSURE: 93000 -54.3011 133.11 42.7463 106.54 -327.534 110.272 14.3427 90.5189 -282.035 GPRESSURE: 93000 -70.2388 44.7269 3.54183 52.0925 -267.042 99.8831 71.1023 54.4256 -232.203 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 93000 2931.3966 15799.6029 14374.0199 166.4426 -225856.0487 6759.6221 92.8056 0.0000 36583.4899 -149148.6691 210.2458 -185732.1590 -148892.1688 210.2458 -221.2900 -189.8278 747012.7001 -221.2900 -189.8278 PRESSURE: 93040 -88.4137 51.5673 168.797 82.7909 -126.27 63.1368 156.205 36.35 29.5439 GPRESSURE: 93040 -31.7241 156.016 217.802 -47.7089 -123.797 78.456 33.5687 104.948 60.6692 PRESSAVG: 93040 -30.8504 35.5909 141.736 37.2543 -24.2202 41.4605 122.063 9.62512 -18.5167 GPRESSAVG: 93040 -33.3263 29.0842 134.923 32.2072 -20.386 34.6709 124.311 15.7916 -19.0661 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93040 CPU: 554.94, 0.0057574/step Wall: 554.94, 0.0057574/step, 0.000895595 hours remaining, 245.261719 MB of memory in use. ENERGY: 93040 2935.2050 15747.5150 14381.5215 184.9439 -225993.5916 6822.3972 97.7462 0.0000 36716.0070 -149108.2560 211.0074 -185824.2629 -148847.7001 210.0717 -61.7134 -31.6174 746004.8381 -24.5291 -24.2595 PRESSURE: 93080 126.388 -88.9797 10.109 -29.8851 114.64 73.9896 -8.11869 73.2854 173.41 GPRESSURE: 93080 175.899 11.0416 52.2945 -64.9589 169.835 104.627 67.4193 0.734361 155.518 PRESSAVG: 93080 -1.8334 -0.764262 -36.0654 55.5692 101.4 23.6957 -49.4802 11.3796 -1.19929 GPRESSAVG: 93080 3.81002 4.3445 -27.8047 59.0664 92.5051 25.7407 -39.2516 3.08428 0.894478 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93080 CPU: 555.171, 0.00575705/step Wall: 555.171, 0.00575704/step, 0.000831573 hours remaining, 245.218750 MB of memory in use. ENERGY: 93080 2956.8672 15718.0525 14446.4091 183.9271 -226062.5560 6957.5802 93.6100 0.0000 36588.2174 -149117.8926 210.2730 -185706.1100 -148863.4159 210.4387 138.1463 167.0840 745828.8371 32.7892 32.4032 PRESSURE: 93120 -52.7495 -21.8341 181.863 3.91804 39.8403 -37.5619 115.356 -44.8963 -226.517 GPRESSURE: 93120 -48.4354 -67.985 107.211 -3.8232 88.0783 -35.1558 116.634 -59.2595 -190.552 PRESSAVG: 93120 -4.85845 37.9791 89.5585 75.1828 -12.2752 21.942 55.697 16.5492 -38.6645 GPRESSAVG: 93120 -10.1852 39.1861 85.1557 71.3811 -7.71155 26.7362 47.0239 21.0406 -35.8548 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93120 CPU: 555.401, 0.00574362/step Wall: 555.401, 0.00574362/step, 0.000765816 hours remaining, 245.218750 MB of memory in use. ENERGY: 93120 2962.1564 15741.2182 14334.4814 185.8002 -225915.6497 6819.2115 83.3770 0.0000 36717.2052 -149072.1999 211.0143 -185789.4051 -148800.7838 210.1883 -79.8089 -50.3029 746645.7551 -18.5994 -17.9172 PRESSURE: 93160 180.003 71.612 250.513 64.2864 440.228 229.085 142.114 285.233 165.569 GPRESSURE: 93160 238.348 79.6922 179.006 183.145 488.714 183.624 116.453 208.301 154.944 PRESSAVG: 93160 -70.2984 -4.44693 168.708 13.2742 137.103 87.3043 73.0647 115.971 -9.43775 GPRESSAVG: 93160 -68.0302 -8.98982 167.525 23.7559 138.746 85.9721 68.766 109.898 -14.6585 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93160 CPU: 555.629, 0.00572284/step Wall: 555.629, 0.00572284/step, 0.000699459 hours remaining, 245.218750 MB of memory in use. ENERGY: 93160 2963.1208 15739.8303 14375.9953 173.8947 -226204.6802 7336.3114 90.5619 0.0000 36566.6674 -148958.2983 210.1491 -185524.9657 -148699.2133 210.5939 261.9334 294.0020 745448.3620 19.1224 18.6856 PRESSURE: 93200 118.207 253.525 -115.118 191.225 144.389 59.2284 -184.221 70.5533 -35.0163 GPRESSURE: 93200 120.516 216.503 -110.632 172.299 195.657 -29.2612 -164.667 145.954 8.23911 PRESSAVG: 93200 -72.9841 122.972 43.9682 73.3492 35.4506 55.5726 -37.2171 88.4036 -26.7704 GPRESSAVG: 93200 -71.9778 123.478 49.195 68.322 35.143 50.3515 -31.0134 96.5146 -27.5553 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93200 CPU: 555.857, 0.00568249/step Wall: 555.857, 0.00568249/step, 0.000631387 hours remaining, 245.214844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 93200 3016.9275 15665.6638 14376.5466 191.7941 -225677.3816 6814.5215 90.5634 0.0000 36579.6709 -148941.6937 210.2239 -185521.3646 -148675.7883 210.3580 75.8599 108.1376 747429.1075 -21.4346 -21.4634 PRESSURE: 93240 -23.1231 -63.9006 22.8731 -100.491 424.249 151.437 13.6166 188.726 156.649 GPRESSURE: 93240 93.1887 -108.891 45.5467 -43.9389 396.819 164.933 98.2206 200.424 154.09 PRESSAVG: 93240 -16.9595 33.6321 -54.0727 -17.8345 23.8509 95.768 -89.3296 122.423 11.7538 GPRESSAVG: 93240 -15.6349 30.3336 -63.0338 -14.8833 22.6353 103.433 -83.6874 116.431 11.3892 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93240 CPU: 556.086, 0.00572286/step Wall: 556.086, 0.00572286/step, 0.000572286 hours remaining, 245.214844 MB of memory in use. ENERGY: 93240 2959.9471 15834.3909 14392.5898 188.9647 -226325.1948 7250.9588 84.0100 0.0000 36654.5342 -148959.7992 210.6541 -185614.3334 -148705.3586 210.3258 185.9249 214.6993 745896.5544 6.2151 6.1299 PRESSURE: 93280 -189.745 -149.111 -11.9827 -165.983 -55.6213 50.8358 66.6691 76.5514 164.622 GPRESSURE: 93280 -258.543 -134.266 16.2784 -98.2839 50.6482 22.285 -14.7998 145.764 208.687 PRESSAVG: 93280 -77.9979 10.3104 27.0412 -12.6413 170.477 32.6898 62.9886 58.8015 11.5511 GPRESSAVG: 93280 -82.458 11.2447 32.9794 -10.4069 171.868 31.3166 52.321 65.0367 14.6182 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93280 CPU: 556.314, 0.00570467/step Wall: 556.314, 0.00570467/step, 0.000507082 hours remaining, 245.171875 MB of memory in use. ENERGY: 93280 2965.5058 15765.7836 14390.1054 178.3593 -225611.3119 6751.8782 96.7677 0.0000 36595.2158 -148867.6961 210.3132 -185462.9119 -148606.2745 210.7207 -26.9147 0.2641 747161.8166 34.6767 34.6760 PRESSURE: 93320 -347.766 31.9351 -33.4029 88.1215 -290.635 232.1 42.0592 216.696 -41.1369 GPRESSURE: 93320 -263.774 -44.6635 -70.3449 -5.37997 -301.71 169.787 58.2548 333.97 -20.5107 PRESSAVG: 93320 -9.55806 -30.2818 -98.6307 -9.89949 62.5248 -21.8631 -7.97642 -5.03695 32.6136 GPRESSAVG: 93320 -6.18744 -32.9381 -96.3254 -10.8225 60.3775 -26.7039 -5.13836 -8.2081 31.5356 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93320 CPU: 556.539, 0.00563938/step Wall: 556.539, 0.00563939/step, 0.000438619 hours remaining, 245.171875 MB of memory in use. ENERGY: 93320 2933.4263 15877.3032 14410.2982 190.4640 -225524.5843 6701.6322 97.5954 0.0000 36414.3821 -148899.4830 209.2740 -185313.8651 -148643.4192 210.4940 -226.5127 -195.3316 748411.0003 28.5268 28.5752 PRESSURE: 93360 31.4396 -126.652 -186.865 -67.2236 -272.148 7.77783 -127.214 22.5851 -189.26 GPRESSURE: 93360 34.2791 -97.1262 -173.527 -48.2853 -197.329 6.47968 103.067 -69.6049 -169.105 PRESSAVG: 93360 -57.0438 -68.6749 -1.39661 -7.81215 -5.29774 108.84 61.0884 106.719 -40.4963 GPRESSAVG: 93360 -60.0683 -58.8937 1.32161 -13.0253 -5.05944 110.699 59.5587 107.895 -39.4331 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93360 CPU: 556.77, 0.00576627/step Wall: 556.77, 0.00576627/step, 0.000384418 hours remaining, 245.171875 MB of memory in use. ENERGY: 93360 2900.6885 15737.7919 14454.2574 185.2361 -225438.9996 6589.3086 97.7800 0.0000 36568.4840 -148905.4531 210.1596 -185473.9371 -148653.4198 210.5737 -143.3228 -110.7184 747402.0123 -34.2793 -34.8536 PRESSURE: 93400 145.576 51.7595 -115.923 80.2442 228.531 94.75 -33.7441 82.658 -219.152 GPRESSURE: 93400 230.634 -45.5876 -98.5138 157.972 197.443 11.5726 -132.748 188.252 -201.701 PRESSAVG: 93400 -67.0145 -104.831 -13.8839 -58.7561 20.0789 36.8797 57.7715 37.8808 34.3235 GPRESSAVG: 93400 -68.1704 -115.439 -21.5304 -55.7067 24.5577 38.9767 53.2033 41.4272 31.6163 TIMING: 93400 CPU: 556.997, 0.00566472/step Wall: 556.997, 0.00566472/step, 0.000314707 hours remaining, 245.171875 MB of memory in use. ENERGY: 93400 2898.8649 15781.4725 14399.6402 181.6856 -225852.4547 6895.4756 94.2176 0.0000 36607.9238 -148993.1745 210.3862 -185601.0982 -148736.3261 210.2705 51.6520 75.4588 747094.4953 -4.2041 -3.9988 PRESSURE: 93440 105.435 -39.1685 -204.266 -23.5906 22.3316 219.752 -110.741 168.032 -346.804 GPRESSURE: 93440 125.314 -10.0867 -190.484 -14.0537 83.8506 171.58 -145.805 296.494 -305.986 PRESSAVG: 93440 -83.6146 -18.2402 -193.053 -0.00168028 30.5497 52.1946 -106.907 19.8051 19.3969 GPRESSAVG: 93440 -77.7605 -10.9155 -189.868 3.01918 23.8475 48.8405 -100.913 22.2509 20.6163 TIMING: 93440 CPU: 557.226, 0.0057284/step Wall: 557.226, 0.0057284/step, 0.000254595 hours remaining, 245.171875 MB of memory in use. ENERGY: 93440 2960.8586 15829.1204 14361.4319 195.5511 -225740.6272 6879.1462 88.8870 0.0000 36535.4596 -148890.1724 209.9698 -185425.6320 -148630.6125 209.7156 -73.0125 -32.2738 746914.6379 -11.2227 -11.0989 PRESSURE: 93480 -17.2438 34.746 -105.82 49.0901 45.6293 95.1479 -31.4016 2.31964 -6.14518 GPRESSURE: 93480 20.0391 -12.8753 -165.87 -40.2522 91.355 89.0981 114.987 -17.9801 -16.6786 PRESSAVG: 93480 -7.26446 -1.18387 -64.7528 20.8356 29.2808 90.2403 22.3509 13.2009 -1.90618 GPRESSAVG: 93480 -11.5415 -5.26692 -70.921 14.7673 36.158 90.205 25.9563 12.4849 -4.03772 TIMING: 93480 CPU: 557.453, 0.00567647/step Wall: 557.453, 0.00567647/step, 0.000189216 hours remaining, 245.171875 MB of memory in use. ENERGY: 93480 2890.3509 15844.0482 14386.2508 196.3446 -225498.7755 6688.9151 83.3022 0.0000 36621.7222 -148787.8415 210.4655 -185409.5637 -148522.9347 210.8110 7.4134 31.5719 747563.2222 6.7034 6.8596 PRESSURE: 93520 -85.7805 -54.369 -20.4188 -50.4913 -193.792 -119.501 -45.42 -205.071 -84.5444 GPRESSURE: 93520 57.1835 25.627 14.0429 -6.97863 -113.402 -71.1658 102.432 -257.392 -204.484 PRESSAVG: 93520 -104.248 3.54029 -5.82352 13.1465 -4.21951 127.869 21.483 34.8446 -22.2371 GPRESSAVG: 93520 -99.2006 6.26313 -2.51444 13.0812 -7.66987 131.098 20.0758 19.3668 -25.5521 TIMING: 93520 CPU: 557.68, 0.00568278/step Wall: 557.68, 0.00568278/step, 0.000126284 hours remaining, 245.128906 MB of memory in use. ENERGY: 93520 2955.5252 15642.2524 14401.1704 197.6940 -225659.9911 6895.8451 79.7985 0.0000 36687.4826 -148800.2229 210.8435 -185487.7055 -148535.0045 210.7147 -121.3723 -86.9010 747181.9397 -43.5681 -44.1408 PRESSURE: 93560 0.0167917 185.666 174.391 193.476 126.385 -29.802 100.935 -43.6675 17.5363 GPRESSURE: 93560 33.5769 24.5963 156.298 223.268 150.687 -54.5836 -70.0781 -54.7839 43.0984 PRESSAVG: 93560 -41.4155 95.7982 28.8206 100.341 42.868 -50.3156 -25.4214 -108.45 13.2659 GPRESSAVG: 93560 -49.7897 97.6953 26.6248 95.2937 44.3542 -51.8519 -26.1168 -106.946 19.5657 TIMING: 93560 CPU: 557.907, 0.00568179/step Wall: 557.907, 0.00568179/step, 6.3131e-05 hours remaining, 245.425781 MB of memory in use. ENERGY: 93560 2922.1424 15708.3047 14402.5538 200.0634 -225909.5036 7024.7666 84.3131 0.0000 36770.3102 -148797.0495 211.3195 -185567.3597 -148533.0994 210.7342 47.9794 75.7873 747068.9732 4.9061 4.7100 PRESSURE: 93600 -367.479 -103.738 -7.86749 -112.347 -157.692 54.9931 -42.8298 99.118 -166.964 GPRESSURE: 93600 -262.413 -82.2782 -57.0314 -17.7016 -189.167 11.5264 54.3161 78.4647 -142.896 PRESSAVG: 93600 16.2109 -10.6018 71.5755 -8.82077 -38.1943 -59.7136 17.9663 -48.0448 35.5042 GPRESSAVG: 93600 21.1651 -6.96708 76.7802 -5.00599 -39.8505 -59.9393 14.3296 -33.0128 32.2239 TIMING: 93600 CPU: 558.135, 0.00569235/step Wall: 558.135, 0.00569236/step, 0 hours remaining, 245.425781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 93600 2928.2138 15731.2302 14403.7070 198.1267 -225392.0860 6644.2300 88.9530 0.0000 36561.9717 -148835.6536 210.1222 -185397.6254 -148575.2571 210.6759 -230.7118 -198.1585 749354.7864 4.5069 4.5128 TCL: Setting parameter langevintemp to 215 TCL: Setting parameter langevinpistontemp to 215 TCL: Running for 600 steps PRESSURE: 93600 -370.235 -103.669 -8.46374 -112.278 -160.62 54.4979 -43.4262 98.6227 -167.08 GPRESSURE: 93600 -262.331 -82.6637 -57.0544 -18.0871 -188.731 11.4767 54.2929 78.4149 -143.137 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 93600 2928.2138 15731.2302 14403.7070 198.1267 -225392.0854 6644.2300 88.9530 0.0000 36561.0214 -148836.6033 210.1167 -185397.6247 -148577.0663 210.1167 -232.6450 -198.0664 749354.7864 -232.6450 -198.0664 PRESSURE: 93640 365.693 -120.711 56.601 -127.021 -154.322 -229.606 14.8188 -55.0702 244.809 GPRESSURE: 93640 321.081 -168.337 -26.5484 -228.997 -70.9715 -209.687 -22.6683 -82.4282 288.258 PRESSAVG: 93640 29.1421 -53.1004 21.7695 -68.4534 -52.9222 -162.716 -14.8851 -48.701 48.9886 GPRESSAVG: 93640 24.9222 -53.3674 21.3563 -78.1127 -47.3514 -159.976 -16.1597 -53.2188 48.4163 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93640 CPU: 558.378, 0.00574859/step Wall: 558.378, 0.00574859/step, 0.000894225 hours remaining, 245.425781 MB of memory in use. ENERGY: 93640 2927.1395 15802.9977 14345.1763 195.7923 -225706.7450 6945.6662 85.8689 0.0000 36615.6436 -148788.4603 210.4306 -185404.1040 -148526.6721 210.4146 152.0599 179.4556 748103.1627 8.4028 8.6623 PRESSURE: 93680 56.0265 -95.0605 182.392 -153.285 329.071 -272.165 166.816 -96.1568 -7.85373 GPRESSURE: 93680 208.914 -1.67733 284.126 -98.0212 319.083 -239.645 36.0253 -152.605 -38.7123 PRESSAVG: 93680 3.94718 18.3893 51.9427 -12.174 14.7444 -123.955 17.5865 62.4267 -0.982881 GPRESSAVG: 93680 11.9804 15.5369 54.9254 -3.9605 7.30622 -121.55 23.4738 45.7854 -2.86687 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93680 CPU: 558.608, 0.00574853/step Wall: 558.608, 0.00574853/step, 0.000830344 hours remaining, 245.382812 MB of memory in use. ENERGY: 93680 2938.8254 15861.2527 14387.1521 186.8944 -225831.8845 7019.3815 94.2898 0.0000 36574.5264 -148769.5621 210.1943 -185344.0885 -148509.8380 210.5147 125.7481 163.0949 747547.1691 5.9029 5.4732 PRESSURE: 93720 -103.158 15.2177 -256.375 -39.7138 90.1089 -100.195 -261.815 16.115 194.655 GPRESSURE: 93720 -77.0088 -28.7269 -254.194 -45.2347 170.847 -110.759 -220.793 21.8344 198.697 PRESSAVG: 93720 -32.5833 23.8135 -4.65904 -37.3422 127.339 -143.939 -20.0738 10.0467 -48.2297 GPRESSAVG: 93720 -36.2083 21.6611 -9.1849 -30.3565 135.239 -146.389 -17.4492 24.6138 -51.6783 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93720 CPU: 558.837, 0.00573934/step Wall: 558.837, 0.00573933/step, 0.000765245 hours remaining, 245.382812 MB of memory in use. ENERGY: 93720 2881.6120 15810.8592 14398.6493 180.1052 -225756.4986 6956.0146 83.5073 0.0000 36713.9748 -148731.7762 210.9957 -185445.7510 -148474.1199 211.0611 60.5353 97.5117 746392.2728 15.5086 15.7841 PRESSURE: 93760 -8.12528 -145.624 192.805 -180.227 -369.607 -143.405 224.451 -142.743 185.299 GPRESSURE: 93760 90.0402 -94.1949 213.61 -205.232 -281.318 -250.794 270.884 64.0785 76.9833 PRESSAVG: 93760 -10.7617 2.70394 -6.11542 -48.5237 -52.5767 -119.304 13.8061 -61.4623 25.8643 GPRESSAVG: 93760 -9.10383 13.5793 -13.9096 -56.2642 -55.8574 -119.85 7.8711 -53.4045 26.1683 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93760 CPU: 559.067, 0.00573726/step Wall: 559.067, 0.00573725/step, 0.00070122 hours remaining, 245.382812 MB of memory in use. ENERGY: 93760 2908.5367 15830.7482 14427.1203 171.9544 -225247.7237 6510.2906 92.5475 0.0000 36627.6529 -148678.8731 210.4996 -185306.5260 -148420.8330 210.9954 -64.1446 -38.0981 747683.7490 -12.4913 -12.9310 PRESSURE: 93800 -29.5892 -53.888 -289.358 -55.67 -232.384 144.358 -259.547 58.4724 111.517 GPRESSURE: 93800 -33.6229 -18.4267 -242.296 -162.508 -120.854 93.4621 -258.564 12.2571 114.54 PRESSAVG: 93800 -67.2529 0.895126 -1.68975 -13.313 13.4465 23.2923 31.2277 -25.6048 14.663 GPRESSAVG: 93800 -71.6987 -8.87449 9.75693 -14.334 16.6469 22.0532 40.1983 -35.7747 17.1811 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93800 CPU: 559.298, 0.00577955/step Wall: 559.298, 0.00577956/step, 0.000642173 hours remaining, 245.468750 MB of memory in use. ENERGY: 93800 2854.8749 15894.2507 14413.8295 200.6252 -225547.0495 6676.5535 97.6039 0.0000 36765.1103 -148644.2016 211.2896 -185409.3119 -148379.2700 211.0118 -50.1519 -13.3125 747836.2616 -13.0478 -12.6236 PRESSURE: 93840 -340.469 -14.9004 9.55806 12.5195 -25.8671 -48.1204 32.1369 -114.75 -35.5259 GPRESSURE: 93840 -282.765 104.06 -14.7047 0.0173844 -50.3939 -54.1666 15.0089 -92.2539 17.8008 PRESSAVG: 93840 -13.0254 35.5683 -61.2063 48.9643 -28.8461 99.2682 -42.5011 18.2737 -48.9648 GPRESSAVG: 93840 -7.21654 30.6311 -68.0368 58.3683 -37.5516 103.654 -50.9231 11.268 -46.9298 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93840 CPU: 559.528, 0.00576096/step Wall: 559.528, 0.00576095/step, 0.000576095 hours remaining, 245.468750 MB of memory in use. ENERGY: 93840 2923.8244 15918.3995 14396.9214 191.8891 -225581.3132 6698.5139 95.6179 0.0000 36684.3107 -148671.8362 210.8252 -185356.1469 -148409.8882 211.2066 -133.9541 -105.1195 747264.9094 -30.2788 -30.5660 PRESSURE: 93880 -5.12842 -50.7067 12.661 -11.0082 191.745 251.875 42.3104 232.708 46.065 GPRESSURE: 93880 34.3656 -29.6259 60.3808 -42.6363 271.803 303.474 -30.7627 182.498 35.6764 PRESSAVG: 93880 -58.1871 2.09988 42.2033 34.0138 57.9249 50.9036 85.1865 -1.50542 15.6692 GPRESSAVG: 93880 -62.7726 7.17524 47.6503 31.4723 63.185 48.2367 78.8774 5.61709 16.2824 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93880 CPU: 559.758, 0.00574803/step Wall: 559.758, 0.00574804/step, 0.000510937 hours remaining, 245.468750 MB of memory in use. ENERGY: 93880 2882.4439 15764.3858 14411.5202 176.0509 -225803.7638 6986.7890 88.6122 0.0000 36861.2361 -148632.7257 211.8420 -185493.9618 -148372.5311 211.1083 77.5606 113.9484 746543.1442 5.1356 5.5649 PRESSURE: 93920 -78.9342 53.9507 184.276 100.516 114.972 12.985 169.629 66.3656 -514.391 GPRESSURE: 93920 -58.6803 74.9711 88.2102 95.3584 130.88 -32.9485 161.44 196.004 -470.243 PRESSAVG: 93920 54.3915 -41.5626 62.5658 2.98132 -8.47611 60.4386 56.4532 77.4786 -83.1114 GPRESSAVG: 93920 52.3488 -47.2947 64.3983 3.4369 -9.76244 58.1516 59.8428 85.1748 -80.3333 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93920 CPU: 559.987, 0.00571081/step Wall: 559.987, 0.0057108/step, 0.000444174 hours remaining, 245.468750 MB of memory in use. ENERGY: 93920 2979.0148 15791.2680 14373.4249 188.4906 -225511.6150 6643.4786 88.1798 0.0000 36833.1185 -148614.6398 211.6804 -185447.7583 -148354.7368 211.2055 -159.4512 -132.6810 746845.0133 -12.3987 -12.5823 PRESSURE: 93960 -44.0996 -118.324 -194.477 -52.8162 -119.891 -125.438 -177.333 -46.2305 2.32364 GPRESSURE: 93960 -43.8494 -118.435 -193.771 -8.25005 14.5022 -81.7462 -63.907 -126.513 -27.2519 PRESSAVG: 93960 -62.7144 -66.2672 -61.3249 -10.7837 -8.89413 -114.165 -55.4199 -36.6067 26.8774 GPRESSAVG: 93960 -64.1071 -54.2717 -67.475 -14.5565 -6.38039 -121.369 -45.9474 -41.2614 26.2712 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93960 CPU: 560.214, 0.00568098/step Wall: 560.214, 0.00568098/step, 0.000378732 hours remaining, 245.468750 MB of memory in use. ENERGY: 93960 2950.4880 15915.9470 14345.7208 184.7900 -225570.6175 6772.0651 85.6401 0.0000 36787.8941 -148528.0724 211.4205 -185315.9665 -148271.2152 211.4228 -53.8891 -18.8664 746419.7599 -14.9104 -14.7388 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 94000 WRITING COORDINATES TO RESTART FILE AT STEP 94000 FINISHED WRITING RESTART COORDINATES PRESSURE: 94000 -44.1402 -74.4579 -144.608 -42.8555 59.9883 -245.526 -62.0342 -206.144 382.711 GPRESSURE: 94000 -9.73317 -59.9307 -190.628 -17.7272 58.3418 -266.957 -202.069 -178.256 439.505 PRESSAVG: 94000 -45.4073 -72.0314 -42.4853 -19.2515 92.0056 -140.809 0.647322 -81.2234 0.845687 GPRESSAVG: 94000 -44.0863 -75.5685 -42.7477 -19.7841 93.0269 -126.751 -6.37508 -87.4053 -0.788676 TIMING: 94000 CPU: 560.514, 0.00750985/step Wall: 560.514, 0.00750985/step, 0.000417214 hours remaining, 245.468750 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: 94000 2943.0146 15899.7182 14382.9749 171.8969 -225605.8105 6808.3272 96.3111 0.0000 36681.9284 -148621.6392 210.8115 -185303.5676 -148369.4212 211.3881 132.8530 162.7047 745999.4958 15.8147 16.0506 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94000 WRITING VELOCITIES TO RESTART FILE AT STEP 94000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 94040 -64.2135 -186.149 -97.1057 -146.436 -66.7121 33.9197 -2.49287 11.9788 -151.767 GPRESSURE: 94040 10.3359 -149.443 -150.84 -174.823 -50.0751 -104.818 -18.8575 92.6928 -140.785 PRESSAVG: 94040 -42.7246 -65.799 -145.027 -32.0955 27.5091 -44.1603 -46.9289 -33.6871 -5.38187 GPRESSAVG: 94040 -39.1228 -68.0628 -142.433 -26.7917 24.4312 -57.5613 -49.4212 -28.0203 -5.00253 TIMING: 94040 CPU: 560.749, 0.00586253/step Wall: 560.749, 0.00586253/step, 0.000260557 hours remaining, 245.468750 MB of memory in use. ENERGY: 94040 2963.1399 15889.3319 14366.5609 173.5986 -225629.2174 6726.6359 91.6024 0.0000 36848.8157 -148569.5321 211.7707 -185418.3478 -148311.9503 211.2338 -94.2310 -60.1749 746861.0452 -6.8658 -6.5647 PRESSURE: 94080 27.4205 -99.0173 -244.641 -94.5824 143.555 109.71 -184.126 73.8318 330.308 GPRESSURE: 94080 64.5172 -188.126 -286.69 -81.7704 177.683 130.134 -43.285 53.9441 364.354 PRESSAVG: 94080 14.2941 -59.3114 -144.685 -28.8072 -71.6402 -10.0861 -68.3787 -55.6505 26.5108 GPRESSAVG: 94080 9.31684 -63.0045 -140.71 -38.7267 -70.6548 -3.39975 -67.4436 -61.5656 31.0748 TIMING: 94080 CPU: 560.977, 0.00571257/step Wall: 560.977, 0.00571258/step, 0.000190419 hours remaining, 245.468750 MB of memory in use. ENERGY: 94080 2905.6984 15795.0594 14381.0796 176.5142 -225812.5334 6898.5919 91.2061 0.0000 36981.2989 -148583.0849 212.5320 -185564.3838 -148314.0038 211.3188 167.0943 202.1847 745980.3971 -10.2784 -10.0877 PRESSURE: 94120 222.336 177.288 -32.9229 159.59 37.4827 68.0498 -44.4052 124.551 21.2444 GPRESSURE: 94120 244.962 120.48 -40.8417 170.519 141.7 81.205 -119.309 22.4151 -0.42093 PRESSAVG: 94120 -12.6842 40.4858 -4.46474 24.8745 17.0142 36.6468 20.4643 42.995 -41.3972 GPRESSAVG: 94120 -8.43318 45.989 -6.59529 30.67 17.6425 34.5081 16.7415 45.4488 -46.485 TIMING: 94120 CPU: 561.206, 0.00572323/step Wall: 561.206, 0.00572323/step, 0.000127183 hours remaining, 245.429688 MB of memory in use. ENERGY: 94120 2974.1525 15989.0960 14403.1086 180.6160 -225841.3883 6952.5050 89.0188 0.0000 36760.5078 -148492.3836 211.2631 -185252.8914 -148242.1585 211.3990 93.6878 128.7469 745642.9644 -12.3557 -12.4252 PRESSURE: 94160 70.595 74.2768 -57.8888 60.4004 164.533 -25.5995 -143.575 101.026 6.81797 GPRESSURE: 94160 85.7795 59.8598 -18.6551 72.9655 185.674 -61.4893 -120.535 132.307 59.0046 PRESSAVG: 94160 69.7055 52.1827 -39.4612 37.0219 -0.725768 -22.7546 -93.7873 70.2036 -24.7863 GPRESSAVG: 94160 65.7358 40.1874 -37.0428 38.7202 -0.0688809 -14.3371 -86.6803 68.31 -20.7823 TIMING: 94160 CPU: 561.436, 0.00575263/step Wall: 561.436, 0.00575263/step, 6.39181e-05 hours remaining, 245.343750 MB of memory in use. ENERGY: 94160 2968.6690 15828.5653 14380.3620 182.3920 -225783.5208 6983.4346 91.2621 0.0000 36828.5230 -148520.3129 211.6540 -185348.8358 -148258.5819 211.6986 80.6487 110.1526 745460.0455 14.7311 14.9615 PRESSURE: 94200 -206.417 -177.624 92.1039 -161.054 17.7106 7.84244 48.3974 125.516 -108.366 GPRESSURE: 94200 -119.38 -137.918 38.2303 -129.649 38.3206 -17.0406 0.188953 130.897 -113.975 PRESSAVG: 94200 -100.025 -6.14016 31.3812 -1.65113 39.9772 -58.2788 -35.7577 67.7322 28.8752 GPRESSAVG: 94200 -99.7352 6.71599 31.0598 0.438886 46.3546 -61.9102 -39.4574 65.9956 22.4031 TIMING: 94200 CPU: 561.664, 0.00568484/step Wall: 561.664, 0.00568484/step, 0 hours remaining, 245.343750 MB of memory in use. ENERGY: 94200 2912.8799 15907.1359 14384.5279 176.4863 -225407.6903 6694.7098 93.7762 0.0000 36764.2462 -148473.9281 211.2846 -185238.1743 -148208.0955 211.2693 -99.0241 -65.0115 746209.3553 -10.3910 -10.3258 TCL: Setting parameter langevintemp to 216 TCL: Setting parameter langevinpistontemp to 216 TCL: Running for 600 steps PRESSURE: 94200 -205.495 -173.058 92.7978 -156.488 20.6168 7.0832 49.0913 124.757 -104.032 GPRESSURE: 94200 -119.143 -137.46 38.3675 -129.191 38.2217 -16.9691 0.326001 130.969 -112.925 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 94200 2912.8799 15907.1359 14384.5279 176.4863 -225407.6907 6694.7098 93.7762 0.0000 36763.2944 -148474.8803 211.2792 -185238.1747 -148215.3280 211.2792 -96.3034 -64.6155 746209.3553 -96.3034 -64.6155 PRESSURE: 94240 -110.205 -27.0702 275.836 31.0423 41.0946 156.64 202.769 242.43 254.82 GPRESSURE: 94240 -109.762 -86.5314 260.249 -54.3334 59.6387 111.033 163.153 242.28 325.924 PRESSAVG: 94240 -17.9166 -12.7994 93.7782 16.2956 74.0972 -68.6463 43.818 36.3724 44.7504 GPRESSAVG: 94240 -12.9209 -24.6067 90.1583 16.1688 63.5858 -72.8953 44.0146 39.9716 50.9052 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 94240 CPU: 561.904, 0.00568131/step Wall: 561.904, 0.00568131/step, 0.000883759 hours remaining, 245.343750 MB of memory in use. ENERGY: 94240 2964.7433 15853.6505 14371.8857 175.6809 -225676.8243 6916.1195 87.9179 0.0000 36874.2255 -148432.6010 211.9167 -185306.8265 -148171.2850 211.5288 61.9031 91.9334 745636.3244 33.6437 33.8567 PRESSURE: 94280 252.902 -153.211 42.5331 -80.4343 539.608 -149.904 -39.5424 -54.7762 305.893 GPRESSURE: 94280 358.142 -29.6828 39.4267 -79.431 499.591 -127.137 -62.2273 -69.3132 323.579 PRESSAVG: 94280 19.6687 -91.9465 35.1566 -23.0852 11.2998 -97.891 -44.6164 -18.9196 40.1211 GPRESSAVG: 94280 20.1521 -81.5254 35.7786 -25.3669 12.3108 -99.2763 -40.2164 -8.50424 39.0243 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 94280 CPU: 562.131, 0.00569487/step Wall: 562.131, 0.00569487/step, 0.000822592 hours remaining, 245.343750 MB of memory in use. ENERGY: 94280 2957.1788 15779.7142 14393.9342 182.7450 -226012.9827 7102.4966 92.4033 0.0000 37143.5466 -148360.9640 213.4645 -185504.5106 -148101.4773 211.8660 366.1344 393.7706 744688.6169 23.6965 23.8291 PRESSURE: 94320 309.547 -206.676 -115.47 -115.048 244.606 106.765 -230.277 151.583 -114.449 GPRESSURE: 94320 285.767 -227.995 -11.8332 -104.694 353.201 59.207 -303.811 133.713 -114.31 PRESSAVG: 94320 22.6687 -167.846 201.819 -85.7534 -19.2283 -65.2179 92.919 10.5125 -33.2798 GPRESSAVG: 94320 16.9197 -169.985 202.335 -81.4789 -13.967 -64.207 84.4899 -2.40654 -31.6038 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 94320 CPU: 562.363, 0.00578542/step Wall: 562.363, 0.00578542/step, 0.000771389 hours remaining, 245.468750 MB of memory in use. ENERGY: 94320 2885.6993 15864.1168 14335.4486 172.4038 -225586.7480 6751.0489 93.8572 0.0000 37188.7290 -148295.4444 213.7241 -185484.1734 -148028.2561 212.4656 146.5682 174.8864 746136.7052 -9.9465 -9.5503 PRESSURE: 94360 26.2661 -62.7319 -120.123 -8.31996 443.133 -224.686 -161.782 -193.525 58.6334 GPRESSURE: 94360 103.467 -99.5592 -129.591 3.8924 431.474 -202.812 -227.518 -189.831 71.5432 PRESSAVG: 94360 -55.7785 -175.061 -11.3622 -91.4087 30.4984 -25.1844 -78.7833 9.91977 -28.1191 GPRESSAVG: 94360 -50.3046 -176.243 -19.4614 -97.2757 24.0425 -17.9029 -77.561 9.74163 -27.4611 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 94360 CPU: 562.593, 0.00575602/step Wall: 562.593, 0.00575602/step, 0.000703513 hours remaining, 245.468750 MB of memory in use. ENERGY: 94360 2897.2005 16066.8958 14404.5186 197.6871 -225193.5457 6664.4871 92.2516 0.0000 36709.1303 -148161.3747 210.9679 -184870.5050 -147918.1148 212.1182 176.0109 202.1613 745725.1912 -17.7997 -17.9078 PRESSURE: 94400 81.3178 -60.359 -13.1158 -32.7981 320.939 34.0136 -22.799 -24.8174 212.675 GPRESSURE: 94400 123.586 -109.777 24.9421 -51.3059 340.298 -14.4071 28.2962 12.1344 245.657 PRESSAVG: 94400 -43.5551 -41.1175 -37.2458 -5.5923 -49.2876 -76.0658 -56.0082 -95.0393 37.0652 GPRESSAVG: 94400 -42.8541 -37.7518 -32.8077 -8.69004 -47.7756 -77.9058 -50.7351 -105.152 35.3959 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 94400 CPU: 562.823, 0.00576107/step Wall: 562.823, 0.00576108/step, 0.00064012 hours remaining, 245.468750 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: 94400 2899.8811 15979.7692 14425.3063 175.4594 -225324.7791 6757.3389 92.4972 0.0000 36820.1696 -148174.3573 211.6060 -184994.5270 -147921.5210 211.8460 204.9773 236.5138 745892.7047 -18.5925 -18.4113 PRESSURE: 94440 219.765 -6.39316 -103.957 3.84551 39.4868 -125.954 -116.705 -176.612 386.183 GPRESSURE: 94440 201.064 77.4466 -162.555 -18.0322 107.346 -82.1387 -54.2008 -253.211 436.304 PRESSAVG: 94440 -96.2982 -87.172 -71.5841 -71.1289 81.3386 -16.589 -89.7629 -71.3752 30.5298 GPRESSAVG: 94440 -98.04 -89.062 -69.7576 -69.1549 86.9619 -18.1528 -87.9337 -57.8726 27.9465 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 94440 CPU: 563.054, 0.00577247/step Wall: 563.054, 0.00577247/step, 0.000577247 hours remaining, 245.468750 MB of memory in use. ENERGY: 94440 2925.0345 15803.8864 14391.5316 175.3773 -225333.6159 6792.1209 88.4712 0.0000 36969.7316 -148187.4624 212.4656 -185157.1940 -147929.7497 212.4341 215.1450 248.2379 746417.4420 5.1901 5.6228 PRESSURE: 94480 35.3821 -191.472 3.94675 -150.125 36.5085 74.352 -28.3483 80.136 339.625 GPRESSURE: 94480 56.9706 -168.547 -43.8617 -171.096 68.9818 41.5185 -21.0023 37.6416 371.753 PRESSAVG: 94480 -4.68539 -41.9171 20.3556 -15.7284 -12.3722 4.82514 1.54223 -20.918 -5.23395 GPRESSAVG: 94480 -3.31637 -47.2572 18.5127 -6.7355 -16.6229 7.25461 -2.7243 -21.6906 -2.56564 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 94480 CPU: 563.284, 0.00574466/step Wall: 563.284, 0.00574466/step, 0.000510636 hours remaining, 245.425781 MB of memory in use. ENERGY: 94480 2880.7754 15917.7099 14390.0800 184.4973 -225418.3320 6947.3687 97.5855 0.0000 36858.4701 -148141.8452 211.8261 -185000.3153 -147884.9556 212.1619 137.1718 165.9018 746393.4465 -7.4305 -7.5016 PRESSURE: 94520 133.087 -20.1767 35.2576 66.0141 55.0693 -126.45 -42.7287 -92.1871 -44.6533 GPRESSURE: 94520 210.386 7.30674 47.864 55.5363 79.566 -156.248 -125.271 45.6959 -69.6961 PRESSAVG: 94520 48.1896 -77.7983 22.7926 -15.597 10.2711 36.212 -27.1265 67.7939 33.4484 GPRESSAVG: 94520 50.5878 -72.6991 19.2537 -20.7015 10.484 34.0476 -26.0375 69.831 29.7898 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 94520 CPU: 563.511, 0.00566483/step Wall: 563.511, 0.00566482/step, 0.000440597 hours remaining, 245.425781 MB of memory in use. ENERGY: 94520 2976.5517 15947.0742 14453.6895 197.8301 -225213.4565 6685.4368 95.1859 0.0000 36820.8014 -148036.8869 211.6097 -184857.6883 -147783.8732 212.1817 47.8344 73.4186 745978.0122 30.6364 30.2872 PRESSURE: 94560 303.258 0.43523 -8.10559 91.4899 183.728 46.9734 -101.182 79.8782 214.497 GPRESSURE: 94560 314.475 -145.435 55.2908 46.0139 232.357 54.0792 9.67521 56.1086 250.226 PRESSAVG: 94560 30.755 -39.9834 95.5276 56.3622 -14.8589 -47.9896 0.968938 -14.1898 6.53515 GPRESSAVG: 94560 27.0784 -41.9637 98.6464 54.511 -12.6111 -42.5294 5.44555 -21.0541 8.736 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 94560 CPU: 563.738, 0.00566946/step Wall: 563.738, 0.00566946/step, 0.000377964 hours remaining, 245.425781 MB of memory in use. ENERGY: 94560 2978.7943 15962.8010 14440.2819 193.5464 -225229.0007 6600.8320 86.0329 0.0000 36951.9760 -148014.7361 212.3635 -184966.7121 -147766.3045 212.5469 233.8277 265.6858 745020.9125 7.4771 7.7344 PRESSURE: 94600 130.909 -25.799 322.063 1.92913 -21.436 -92.841 288.876 -100.338 489.504 GPRESSURE: 94600 182.028 -22.7686 280.942 53.0423 46.1302 -53.472 176.916 -93.4926 474.18 PRESSAVG: 94600 1.92043 -65.0689 118.403 -2.00351 -39.0803 97.2033 58.0268 103.815 -11.3114 GPRESSAVG: 94600 0.167863 -77.3005 119.233 14.8105 -39.3006 90.0301 53.4465 114.553 -10.8196 TIMING: 94600 CPU: 563.967, 0.00574559/step Wall: 563.967, 0.00574559/step, 0.000319199 hours remaining, 245.425781 MB of memory in use. ENERGY: 94600 2946.5617 15860.3023 14454.7414 201.9536 -225286.5353 6757.8397 87.3108 0.0000 36995.9202 -147981.9059 212.6161 -184977.8260 -147725.4742 212.6681 199.6590 234.1128 744800.5014 -16.1571 -16.6508 PRESSURE: 94640 173.716 162.941 -244.788 178.539 130.205 -11.8618 -234.737 -2.98594 -128.155 GPRESSURE: 94640 170.382 224.582 -246.059 28.8842 154.418 15.744 -159.146 15.8521 -66.2001 PRESSAVG: 94640 73.5908 29.1345 -2.23268 49.557 -56.6128 -28.2197 -17.0475 -21.9249 -13.2951 GPRESSAVG: 94640 82.2237 39.0685 -2.71885 35.2892 -62.0332 -26.528 -7.26468 -30.9855 -15.7001 TIMING: 94640 CPU: 564.199, 0.00578723/step Wall: 564.199, 0.00578722/step, 0.00025721 hours remaining, 245.425781 MB of memory in use. ENERGY: 94640 2972.6150 15921.7285 14423.5942 203.5453 -225056.5018 6653.3592 91.1491 0.0000 36842.3547 -147948.1558 211.7335 -184790.5105 -147687.6452 212.6085 58.5889 86.1999 745083.1767 1.2277 1.4968 PRESSURE: 94680 -97.1033 -94.1053 82.7462 -100.801 -67.3279 -20.653 71.604 -11.5944 223.977 GPRESSURE: 94680 -36.9925 -148.119 99.0324 -48.9266 -135.839 -40.1699 -51.874 -54.1218 305.592 PRESSAVG: 94680 78.9693 -30.6532 -21.1802 -33.4968 41.5189 -16.9527 -23.4239 -5.64115 51.9187 GPRESSAVG: 94680 72.3638 -23.4066 -15.3569 -30.0497 40.4963 -16.3874 -41.5295 -5.38965 58.1723 TIMING: 94680 CPU: 564.432, 0.00581954/step Wall: 564.432, 0.00581954/step, 0.000193985 hours remaining, 245.425781 MB of memory in use. ENERGY: 94680 2955.4318 15968.7814 14414.6161 180.8615 -224898.4695 6445.6386 95.2448 0.0000 36915.5765 -147922.3188 212.1543 -184837.8953 -147663.8713 212.5769 19.8486 44.2534 745504.4171 57.4690 57.0108 PRESSURE: 94720 175.421 -11.5573 -116.232 -13.548 -139.106 94.2603 -144.857 128.889 -185.589 GPRESSURE: 94720 186.945 -41.2829 -82.7485 -71.9015 -152.077 70.6199 -242.307 137.956 -95.4286 PRESSAVG: 94720 -6.59656 9.65948 -88.5148 4.95238 -2.99141 -11.113 -111.567 10.5899 -39.6468 GPRESSAVG: 94720 -5.26796 5.53675 -83.6887 -2.62056 -0.611093 -13.2233 -114.404 14.5619 -41.3765 TIMING: 94720 CPU: 564.661, 0.00573445/step Wall: 564.661, 0.00573445/step, 0.000127432 hours remaining, 245.425781 MB of memory in use. ENERGY: 94720 2922.3590 15973.7065 14464.2087 187.7527 -224869.0758 6451.9187 93.3411 0.0000 36898.1122 -147877.6768 212.0540 -184775.7890 -147616.1791 212.8823 -49.7580 -20.1871 745896.6505 -16.4116 -15.7519 PRESSURE: 94760 -160.353 144.472 179.568 123.932 -127.003 -150.943 184.256 -155.058 -23.2839 GPRESSURE: 94760 -86.6222 241.181 107.436 63.8111 -100.605 -86.2672 187.366 -228.964 -40.5791 PRESSAVG: 94760 39.2488 -54.3393 -4.99983 -59.8024 -31.5234 22.1007 -15.0023 40.1825 -11.3617 GPRESSAVG: 94760 33.2639 -51.4026 -11.936 -60.6254 -25.1694 27.1634 -11.7018 35.6222 -13.8109 TIMING: 94760 CPU: 564.892, 0.00576959/step Wall: 564.892, 0.00576958/step, 6.41065e-05 hours remaining, 245.425781 MB of memory in use. ENERGY: 94760 2938.6869 16017.5137 14396.3471 195.5629 -224790.0724 6345.8582 103.8778 0.0000 36985.3140 -147806.9117 212.5551 -184792.2258 -147548.9322 213.0780 -103.5466 -75.9356 746501.2491 -1.2121 -1.9055 PRESSURE: 94800 21.4676 -0.0530223 105.111 -23.8867 305.02 244.614 146.056 197.934 122.479 GPRESSURE: 94800 55.5006 -88.033 88.4489 8.11899 334.16 206.843 143.543 213.261 169.198 PRESSAVG: 94800 -69.5375 11.3305 -63.2249 -15.5254 15.9718 41.0345 -34.0494 11.6223 10.3726 GPRESSAVG: 94800 -62.1645 4.85637 -61.5311 -12.295 10.3755 36.4622 -33.1752 13.5198 9.20744 TIMING: 94800 CPU: 565.12, 0.00570487/step Wall: 565.12, 0.00570488/step, 0 hours remaining, 245.382812 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: 94800 2917.5846 15925.8156 14386.0803 209.9869 -225169.1453 6760.1225 105.4151 0.0000 37142.6303 -147721.5099 213.4592 -184864.1401 -147458.1515 212.9835 149.6555 186.2864 745070.0168 -14.3977 -14.1938 TCL: Setting parameter langevintemp to 217 TCL: Setting parameter langevinpistontemp to 217 TCL: Running for 600 steps PRESSURE: 94800 20.8898 -2.98292 103.522 -26.8167 306.63 242.385 144.467 195.705 120.594 GPRESSURE: 94800 55.4686 -88.6105 88.3123 7.54143 334.474 206.39 143.406 212.808 169.481 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 94800 2917.5846 15925.8156 14386.0803 209.9869 -225169.1446 6760.1225 105.4151 0.0000 37141.6836 -147722.4558 213.4538 -184864.1394 -147464.4131 213.4538 149.3710 186.4746 745070.0168 149.3710 186.4746 PRESSURE: 94840 183.285 -119.92 -93.2339 -93.6111 99.1422 115.342 -41.8895 96.0212 215.998 GPRESSURE: 94840 239.678 -112.911 -129.149 -5.02254 120.151 91.3558 -79.8665 90.9246 211.413 PRESSAVG: 94840 -29.701 -73.3223 -106.091 -73.1979 -27.6055 16.3173 -56.4532 -30.6838 36.0828 GPRESSAVG: 94840 -30.9166 -68.4096 -113.215 -69.3861 -24.1562 10.6329 -51.2751 -25.8186 32.6333 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 94840 CPU: 565.359, 0.00566636/step Wall: 565.359, 0.00566635/step, 0.000881433 hours remaining, 245.382812 MB of memory in use. ENERGY: 94840 2977.4697 15909.1538 14459.7474 195.5595 -225212.3029 6670.2221 105.9302 0.0000 37169.1145 -147725.1057 213.6114 -184894.2202 -147455.9364 213.3389 166.1420 190.4141 744663.3534 -7.0746 -7.4798 PRESSURE: 94880 109.23 101.585 67.8683 167.951 148.82 -10.9274 110.286 30.6806 180.294 GPRESSURE: 94880 141.094 84.0364 43.001 195.815 199.508 15.9607 6.49686 -74.9809 191.984 PRESSAVG: 94880 -7.67477 -39.6489 -41.7405 19.775 18.4863 67.9902 5.71865 87.7365 16.2066 GPRESSAVG: 94880 -7.9706 -40.5424 -41.0889 22.1654 15.8514 73.222 5.84098 84.7831 19.8898 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 94880 CPU: 565.588, 0.00571975/step Wall: 565.588, 0.00571975/step, 0.000826186 hours remaining, 245.382812 MB of memory in use. ENERGY: 94880 2971.7888 15896.5372 14452.9642 192.0000 -225156.4418 6768.5583 87.8171 0.0000 37070.3413 -147716.4347 213.0438 -184786.7761 -147453.3837 212.7704 146.1145 177.5286 745723.5600 9.0060 9.2569 PRESSURE: 94920 428.12 -150.203 -132.91 -72.0747 224.522 -110.288 -121.369 -5.40836 142.11 GPRESSURE: 94920 419.665 -32.2314 -115.917 -41.6962 228.122 -141.647 -61.9078 -24.0697 242.148 PRESSAVG: 94920 -14.0587 5.16802 -69.9188 72.4124 -22.3113 -117.528 -36.3853 -47.0708 -68.3415 GPRESSAVG: 94920 -17.0985 7.40652 -73.9203 66.9021 -24.0522 -118.156 -28.5926 -53.1762 -62.5478 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 94920 CPU: 565.815, 0.00568078/step Wall: 565.815, 0.00568078/step, 0.000757438 hours remaining, 245.382812 MB of memory in use. ENERGY: 94920 2920.9348 15958.0245 14421.8810 197.9855 -225151.6743 6803.2368 89.5396 0.0000 37084.5325 -147675.5396 213.1253 -184760.0721 -147414.0846 213.3648 264.9173 296.6453 746432.3079 -34.9039 -34.5662 PRESSURE: 94960 -42.4322 48.8898 102.524 115.823 100.542 -98.5835 91.6244 25.157 -214.099 GPRESSURE: 94960 59.8927 -71.5026 115.156 73.7207 153.401 -107.848 3.26128 12.0858 -241.534 PRESSAVG: 94960 69.536 -64.5809 21.4414 2.21883 4.90435 -264.029 21.2856 -147.49 -1.58622 GPRESSAVG: 94960 78.3104 -66.4898 26.2816 3.51521 7.43166 -257.253 16.0673 -143.822 -13.1721 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 94960 CPU: 566.041, 0.00564494/step Wall: 566.041, 0.00564494/step, 0.000689937 hours remaining, 245.468750 MB of memory in use. ENERGY: 94960 2989.1810 15870.6754 14386.3432 179.4967 -224868.7358 6657.9050 89.5228 0.0000 37059.4987 -147636.1131 212.9814 -184695.6118 -147368.6082 212.6825 -51.9964 -9.4134 746702.8137 24.2847 24.1900 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 95000 WRITING COORDINATES TO RESTART FILE AT STEP 95000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 95000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 95000 199.283 -52.3972 -208.296 -9.21245 -121.253 -276.303 -231.903 -209.551 -30.2191 GPRESSURE: 95000 190.884 15.7646 -117.006 37.6233 -103.126 -379.327 -180.349 -225.797 32.3356 PRESSAVG: 95000 58.0229 -57.2014 -36.1153 4.03208 -38.7286 -135.261 -56.6091 -35.6397 32.8293 GPRESSAVG: 95000 49.2156 -59.2044 -34.4387 2.56309 -35.6223 -144.641 -57.0724 -35.8769 38.7871 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 95000 CPU: 566.34, 0.00747367/step Wall: 566.34, 0.00747366/step, 0.000830407 hours remaining, 245.468750 MB of memory in use. ENERGY: 95000 2942.1324 16075.4475 14414.3745 187.3086 -224859.4148 6533.6763 93.1741 0.0000 36976.7699 -147636.5315 212.5060 -184613.3014 -147377.9815 212.8063 15.9369 40.0311 746474.9727 17.3745 17.4602 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95000 PRESSURE: 95040 -5.09283 -118.916 -23.2086 -127.354 -149.876 -16.7508 -47.4746 15.0519 188.08 GPRESSURE: 95040 6.9128 -77.6101 33.7987 -154.97 -75.3729 26.3884 -6.29983 -37.4249 188.812 PRESSAVG: 95040 -23.7435 -122.426 40.9998 -106.863 83.8929 -113.662 13.9731 -68.2292 7.52415 GPRESSAVG: 95040 -18.8788 -122.45 40.7433 -95.959 81.753 -109.738 11.6481 -64.6912 4.35108 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 95040 CPU: 566.568, 0.00570914/step Wall: 566.568, 0.00570914/step, 0.000570914 hours remaining, 245.468750 MB of memory in use. ENERGY: 95040 2980.6248 16163.4566 14390.0745 196.8150 -224902.7790 6480.1166 97.4632 0.0000 37027.6380 -147566.5903 212.7983 -184594.2283 -147305.7874 213.1153 11.0371 40.1174 747333.2473 22.5578 22.4084 PRESSURE: 95080 29.7914 -117.883 -117.832 -197.719 138.882 -119.486 -103.774 -147.008 -563.669 GPRESSURE: 95080 95.1617 -51.4884 -156.002 -216.471 118.066 -127.505 -87.5953 -123.6 -500.972 PRESSAVG: 95080 64.1848 -10.8178 -33.2721 -57.5584 -107.661 -29.032 -39.1394 -30.0753 12.8275 GPRESSAVG: 95080 57.5197 -11.1951 -42.49 -73.9528 -109.357 -28.197 -38.1771 -27.1629 22.7595 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 95080 CPU: 566.798, 0.00572967/step Wall: 566.798, 0.00572967/step, 0.000509304 hours remaining, 245.468750 MB of memory in use. ENERGY: 95080 2982.9541 16083.9803 14417.2669 194.1731 -225060.2334 6645.2355 90.3437 0.0000 37028.4352 -147617.8446 212.8029 -184646.2798 -147359.0100 213.2307 -131.6651 -95.9147 746928.9032 -10.2163 -9.6927 PRESSURE: 95120 -144.097 75.5425 125.84 -23.286 -175.886 251.996 171.826 165.756 9.99576 GPRESSURE: 95120 -122.753 44.7684 169.174 -32.8356 -103.156 262.954 152.909 184.341 8.47278 PRESSAVG: 95120 -40.4631 70.9554 -65.3906 -19.1379 5.95574 1.17569 -32.8586 -55.1912 22.6637 GPRESSAVG: 95120 -35.5439 72.4145 -59.9495 -11.891 5.98302 -0.370301 -35.6599 -58.5686 15.597 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 95120 CPU: 567.025, 0.00568735/step Wall: 567.025, 0.00568735/step, 0.00044235 hours remaining, 245.425781 MB of memory in use. ENERGY: 95120 2982.2335 15937.5405 14342.2488 197.7579 -224795.3726 6537.9763 92.5604 0.0000 37182.2472 -147522.8081 213.6869 -184705.0553 -147266.9360 213.3545 -103.3292 -72.4787 746597.9719 -3.9479 -4.6546 PRESSURE: 95160 16.5547 104.9 -181.934 9.44656 32.896 220.358 -145.09 136.929 86.7816 GPRESSURE: 95160 55.4076 154.673 -174.013 0.89458 43.7356 154.435 -88.7861 93.6579 137.513 PRESSAVG: 95160 16.5993 96.0771 49.403 -10.9283 21.3313 181.062 90.4979 96.62 -32.6964 GPRESSAVG: 95160 17.8962 96.8491 53.5782 -16.5308 23.3479 181.61 91.658 91.9077 -35.617 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 95160 CPU: 567.252, 0.00567219/step Wall: 567.252, 0.00567219/step, 0.000378146 hours remaining, 245.468750 MB of memory in use. ENERGY: 95160 2962.6021 15939.5281 14417.6576 199.3484 -224839.3005 6680.8470 95.2274 0.0000 37033.2729 -147510.8171 212.8307 -184544.0900 -147247.7521 213.2278 45.4108 78.8855 746688.9575 1.7448 1.8757 PRESSURE: 95200 114.279 85.8107 -65.7761 76.6658 110.731 -43.7801 -12.3294 -121.572 268.821 GPRESSURE: 95200 129.958 113.86 -93.3318 45.5428 175.24 63.8611 44.3687 -183.422 270.37 PRESSAVG: 95200 -63.4067 61.2534 -125.432 10.5429 30.7343 46.0534 -82.9169 -35.0528 15.2239 GPRESSAVG: 95200 -62.5532 63.5439 -125.103 13.2143 27.8379 50.3603 -79.0596 -36.3597 16.0308 TIMING: 95200 CPU: 567.481, 0.00572301/step Wall: 567.481, 0.00572301/step, 0.000317945 hours remaining, 245.468750 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: 95200 2952.3839 16053.8245 14349.6773 191.3958 -224989.6730 6874.0297 97.9198 0.0000 37070.9290 -147399.5130 213.0471 -184470.4420 -147146.2381 213.2618 164.6103 191.8560 745986.0840 -5.8161 -6.2281 PRESSURE: 95240 177.423 124.225 53.1823 200.091 47.1933 -13.4049 82.6691 -64.9774 101.41 GPRESSURE: 95240 285.994 134.064 50.659 202.996 28.442 -105.093 -30.9677 61.9244 118.465 PRESSAVG: 95240 81.762 12.7658 -82.479 44.8863 -93.0619 16.9945 -33.0409 -49.8952 16.655 GPRESSAVG: 95240 83.3477 7.31271 -84.4026 49.9981 -92.8059 11.4069 -35.4525 -47.9501 16.1698 TIMING: 95240 CPU: 567.708, 0.00568495/step Wall: 567.708, 0.00568494/step, 0.000252664 hours remaining, 245.468750 MB of memory in use. ENERGY: 95240 2969.4940 15971.6455 14376.2863 186.9467 -225040.6941 6865.2705 97.2585 0.0000 37144.7924 -147429.0001 213.4716 -184573.7925 -147162.7688 213.3229 108.6755 144.3005 746585.6988 1.7850 2.2372 PRESSURE: 95280 -7.47084 -15.5115 129.205 79.657 -61.9367 127.5 149.387 69.0905 132.166 GPRESSURE: 95280 -83.7719 -75.3821 216.805 -27.6846 65.801 138.23 193.353 66.5315 182.541 PRESSAVG: 95280 38.157 -144.472 17.7953 -46.9667 0.951686 35.4771 33.5469 -21.0457 11.603 GPRESSAVG: 95280 34.1952 -142.673 20.2216 -43.9505 1.93279 29.1832 37.9083 -17.9189 13.6278 TIMING: 95280 CPU: 567.937, 0.00570641/step Wall: 567.937, 0.00570641/step, 0.000190214 hours remaining, 245.468750 MB of memory in use. ENERGY: 95280 2935.1821 15924.9519 14405.8851 191.7362 -225209.6244 7065.8467 100.4706 0.0000 37191.9653 -147393.5866 213.7427 -184585.5519 -147121.2822 213.6825 20.9194 54.8568 746259.7047 16.9039 16.5853 PRESSURE: 95320 233.498 -47.0513 -84.7698 44.8049 28.4991 -103.173 -79.0915 -152.133 -92.4046 GPRESSURE: 95320 262.771 -10.0898 -87.4766 14.4796 136.792 -94.9279 -124.736 -222.498 -142.411 PRESSAVG: 95320 28.288 -65.5412 67.0717 27.3113 -32.2289 24.798 76.7388 -34.6635 -13.3787 GPRESSAVG: 95320 28.6245 -58.832 73.8309 21.8411 -29.3047 38.8005 66.463 -35.0798 -17.1907 TIMING: 95320 CPU: 568.165, 0.00571106/step Wall: 568.165, 0.00571106/step, 0.000126912 hours remaining, 245.468750 MB of memory in use. ENERGY: 95320 2992.5783 15975.8984 14435.0025 193.2036 -225112.8332 6967.5525 96.3570 0.0000 37132.5862 -147319.6546 213.4015 -184452.2408 -147061.1365 213.5950 56.5308 85.7172 746068.3269 -5.7732 -5.9570 PRESSURE: 95360 32.0259 9.89246 -34.4863 62.5096 160.341 -95.2906 26.9788 -183.542 -261.441 GPRESSURE: 95360 11.413 17.7573 -43.656 -55.6612 190.551 -88.1794 -6.82881 -308.17 -188.494 PRESSAVG: 95360 -0.254316 -10.8901 -26.0928 58.9078 7.45301 -67.7689 10.1449 -138.51 29.8058 GPRESSAVG: 95360 0.517522 -17.3339 -33.3834 53.5668 3.95521 -75.3453 15.9272 -141.77 32.3225 TIMING: 95360 CPU: 568.394, 0.00573245/step Wall: 568.394, 0.00573244/step, 6.36938e-05 hours remaining, 245.468750 MB of memory in use. ENERGY: 95360 3029.4868 15957.9077 14395.2031 198.7752 -225196.5491 6927.7241 93.3864 0.0000 37413.0835 -147180.9823 215.0135 -184594.0659 -146922.6347 214.1600 -23.0245 4.4898 745889.0414 12.3348 12.2651 PRESSURE: 95400 -0.948807 77.3085 -65.8095 73.2067 176.392 257.196 28.887 120.722 -331.335 GPRESSURE: 95400 42.539 85.1826 -67.3175 148.223 137.969 313.035 15.6374 92.4452 -249.943 PRESSAVG: 95400 -71.2186 -31.3698 -44.715 -12.2841 120.152 95.4834 39.7857 -29.9558 -30.5079 GPRESSAVG: 95400 -68.3313 -27.3007 -47.1847 -6.40253 123.401 99.364 37.9319 -29.263 -37.434 TIMING: 95400 CPU: 568.621, 0.00567799/step Wall: 568.621, 0.005678/step, 0 hours remaining, 245.468750 MB of memory in use. ENERGY: 95400 3038.5785 15935.8298 14456.4819 199.6292 -224900.9608 6799.8771 94.6340 0.0000 37248.9491 -147126.9813 214.0702 -184375.9304 -146862.3837 214.2856 -51.9637 -23.1450 746722.6321 6.1418 5.8784 TCL: Setting parameter langevintemp to 218 TCL: Setting parameter langevinpistontemp to 218 TCL: Running for 600 steps PRESSURE: 95400 -2.10509 77.6786 -65.6356 73.5768 173.23 259.374 29.061 122.9 -333.561 GPRESSURE: 95400 42.8435 84.7829 -66.9619 147.823 137.942 312.956 15.9931 92.3655 -249.587 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 95400 3038.5785 15935.8298 14456.4819 199.6292 -224900.9610 6799.8771 94.6340 0.0000 37247.9940 -147127.9364 214.0647 -184375.9304 -146867.0123 214.0647 -54.1455 -22.9341 746722.6321 -54.1455 -22.9341 PRESSURE: 95440 -280.53 72.651 -37.217 32.3959 -153.282 147.453 5.09322 127.579 385.051 GPRESSURE: 95440 -251.851 93.6955 61.3667 -4.9084 -99.0899 16.8942 -146.23 75.693 407.145 PRESSAVG: 95440 -24.5037 21.7272 -103.939 0.520416 37.7261 41.6289 -35.5763 -44.609 51.628 GPRESSAVG: 95440 -28.8251 21.9345 -98.6876 -0.0326229 34.3387 30.4755 -26.2463 -29.0321 59.0248 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 95440 CPU: 568.866, 0.00578625/step Wall: 568.866, 0.00578625/step, 0.000900083 hours remaining, 245.472656 MB of memory in use. ENERGY: 95440 3030.1613 15996.9449 14404.1531 193.3172 -224659.8722 6649.0238 86.8967 0.0000 37211.4170 -147087.9582 213.8545 -184299.3752 -146827.5430 214.1151 -16.2535 18.7347 746878.6101 21.6168 21.5128 PRESSURE: 95480 -62.2026 81.4511 -23.2912 30.0356 -79.1324 -43.6651 -66.1177 44.7969 -167.861 GPRESSURE: 95480 32.0564 61.4628 -94.9278 15.1543 -84.859 -4.70952 -6.56485 110.507 -163.766 PRESSAVG: 95480 -38.0904 17.2014 40.7701 -34.249 46.9273 77.5034 49.1204 126.624 5.91283 GPRESSAVG: 95480 -43.4886 16.1646 37.9997 -29.3284 55.1322 83.0801 44.2439 122.078 4.86444 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 95480 CPU: 569.098, 0.00580225/step Wall: 569.098, 0.00580225/step, 0.000838103 hours remaining, 245.472656 MB of memory in use. ENERGY: 95480 3016.3245 15986.5518 14385.0002 180.6655 -224857.6765 6559.7584 96.0361 0.0000 37499.1720 -147134.1682 215.5083 -184633.3401 -146869.5303 214.8027 -103.0652 -72.1897 746723.9466 4.9166 5.5027 PRESSURE: 95520 142.152 -38.1683 -181.882 -82.982 -91.8641 91.8051 -240.292 176.049 -245.489 GPRESSURE: 95520 163.406 -45.9134 -180.896 -55.9812 -47.2044 76.4867 -239.536 101.556 -230.613 PRESSAVG: 95520 -56.1066 -3.83286 35.6013 -49.6492 28.9742 114.858 -20.3359 198.271 -40.0098 GPRESSAVG: 95520 -55.5434 -9.11469 33.3301 -58.1404 25.185 119.62 -25.9033 194.758 -38.8818 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 95520 CPU: 569.328, 0.00576508/step Wall: 569.328, 0.00576508/step, 0.000768677 hours remaining, 245.472656 MB of memory in use. ENERGY: 95520 3023.5224 16086.8999 14430.2461 186.0604 -224897.5043 6718.4172 95.2789 0.0000 37243.8748 -147113.2046 214.0411 -184357.0794 -146849.7664 214.2686 -65.0669 -38.1371 746452.5720 -22.3807 -23.0801 PRESSURE: 95560 -274.658 -36.0551 -10.0309 -93.1147 -231.655 1.29411 -23.2767 75.3585 -236.239 GPRESSURE: 95560 -286.99 -36.2083 60.9977 -117.258 -184.471 58.4229 -107.765 21.6718 -190.287 PRESSAVG: 95560 29.4852 5.85673 -54.094 -52.1913 11.9985 70.8241 -85.5317 153.561 9.8217 GPRESSAVG: 95560 34.5284 9.39732 -49.8632 -42.8721 10.8203 66.5318 -82.8756 151.47 6.2205 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 95560 CPU: 569.56, 0.00580224/step Wall: 569.56, 0.00580224/step, 0.000709163 hours remaining, 245.472656 MB of memory in use. ENERGY: 95560 3012.9516 16232.1126 14408.4879 197.2193 -224797.4900 6538.2828 96.3991 0.0000 37323.4124 -146988.6243 214.4982 -184312.0367 -146732.0297 214.4763 -247.5170 -220.5827 746480.9041 17.1018 17.1897 PRESSURE: 95600 -478.492 -26.5931 -57.6787 -56.7547 -339.7 -26.2802 -36.0195 -35.4328 40.2924 GPRESSURE: 95600 -425.758 39.1321 -25.9673 -120.507 -295 -40.2923 -29.4969 19.0347 29.1857 PRESSAVG: 95600 -0.599757 11.0516 -74.4317 -33.4127 27.3069 64.0179 -68.5067 106.789 -53.7557 GPRESSAVG: 95600 -2.26667 6.59807 -75.7154 -36.2931 23.8566 65.2186 -58.9044 107.015 -49.2074 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 95600 CPU: 569.792, 0.00579245/step Wall: 569.792, 0.00579245/step, 0.000643606 hours remaining, 245.472656 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: 95600 3051.2197 16048.9818 14440.7435 187.7263 -224447.3907 6405.7926 94.0779 0.0000 37241.5984 -146977.2505 214.0280 -184218.8489 -146719.0067 214.5829 -259.2998 -230.5240 746992.6647 -9.0162 -9.2058 PRESSURE: 95640 85.8835 -191.821 -48.8896 -189.875 -101.491 -47.7676 -22.5078 -95.6855 -396.874 GPRESSURE: 95640 19.5553 -166.582 -37.6137 -176.953 23.654 -81.1885 -14.8551 -129.756 -371.666 PRESSAVG: 95640 -32.3866 -81.6251 61.4447 -93.3245 -20.2795 73.1083 77.7675 34.874 43.4485 GPRESSAVG: 95640 -35.9715 -76.2352 66.2282 -93.4976 -14.1243 78.9272 69.0426 31.4136 40.6283 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 95640 CPU: 570.024, 0.00578685/step Wall: 570.024, 0.00578685/step, 0.000578685 hours remaining, 245.472656 MB of memory in use. ENERGY: 95640 3003.0146 16054.7549 14454.5098 185.2284 -224578.5981 6421.0247 95.1930 0.0000 37382.7355 -146982.1373 214.8391 -184364.8727 -146719.8968 214.6995 -137.4938 -109.4855 745680.5657 -3.0725 -3.1558 PRESSURE: 95680 -103.605 -38.6453 -104.386 -8.38412 139.198 23.95 -13.6974 -11.6356 -175.473 GPRESSURE: 95680 63.2972 -144.209 -114.447 72.7797 84.9943 43.607 29.9448 -0.638653 -197.918 PRESSAVG: 95680 -4.62823 31.2255 -16.7559 54.5774 -18.3394 -35.3311 46.3922 -85.7422 -25.3487 GPRESSAVG: 95680 1.34726 33.77 -20.1752 51.7735 -24.5301 -40.9762 49.7571 -82.268 -25.3431 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 95680 CPU: 570.253, 0.00574206/step Wall: 570.253, 0.00574206/step, 0.000510405 hours remaining, 245.472656 MB of memory in use. ENERGY: 95680 3023.7068 15992.5933 14480.3863 186.9658 -224643.0382 6470.6542 94.8216 0.0000 37401.9649 -146991.9453 214.9496 -184393.9102 -146723.9943 214.9912 -46.6269 -16.5423 745559.4470 -16.1054 -16.1753 PRESSURE: 95720 -6.35383 -118.611 22.3189 -75.6051 -314.073 52.4216 135.985 -43.4937 59.5154 GPRESSURE: 95720 4.30183 -184.619 113.635 -71.0589 -181.811 -27.2734 139.785 -19.1431 19.4696 PRESSAVG: 95720 37.8154 -53.0007 -100.414 -16.9066 -37.9187 15.7783 5.98147 -46.8593 -3.90303 GPRESSAVG: 95720 28.453 -57.5876 -103.4 -13.5435 -32.7015 15.6337 0.0280089 -43.1764 -0.905318 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 95720 CPU: 570.485, 0.00578487/step Wall: 570.485, 0.00578486/step, 0.000449934 hours remaining, 245.472656 MB of memory in use. ENERGY: 95720 3009.3878 16036.4477 14411.5551 196.5805 -224592.2196 6520.8811 92.4954 0.0000 37357.2218 -146967.6502 214.6925 -184324.8719 -146695.2200 214.8673 -86.9706 -52.6800 745506.2777 -1.3354 -1.7179 PRESSURE: 95760 -125.86 -116.658 -36.1433 -65.3061 -4.9377 9.62919 57.5511 -110.071 -278.445 GPRESSURE: 95760 -18.7967 -74.6955 -103.745 -67.6779 -48.3855 73.8414 147.275 -126.004 -255.172 PRESSAVG: 95760 13.9796 -93.0421 -137.278 -49.2805 62.9849 135.959 -39.6677 27.3131 -27.801 GPRESSAVG: 95760 25.485 -88.7175 -132.858 -51.0036 56.8067 142.11 -37.9448 17.8624 -32.3689 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 95760 CPU: 570.715, 0.00576811/step Wall: 570.715, 0.00576812/step, 0.000384541 hours remaining, 245.472656 MB of memory in use. ENERGY: 95760 3007.9305 15984.6288 14439.3838 188.7222 -224141.0445 6222.0765 94.0603 0.0000 37219.6930 -146984.5494 213.9021 -184204.2424 -146721.0712 214.4920 -136.4140 -107.4513 746014.3907 16.3878 16.6409 PRESSURE: 95800 -302.872 3.70846 -147.128 29.0518 -286.598 257.785 -42.6619 137.607 -293.511 GPRESSURE: 95800 -354.663 -20.3001 -192.122 -14.5743 -190.804 262.229 35.282 73.2337 -257.333 PRESSAVG: 95800 -71.9966 -51.7295 -102.043 -7.57122 68.6293 83.1057 -4.63145 -40.3187 26.9819 GPRESSAVG: 95800 -80.6928 -56.241 -101.169 -19.9739 73.2019 76.6254 -5.85357 -36.5856 28.3756 TIMING: 95800 CPU: 570.944, 0.00571189/step Wall: 570.944, 0.0057119/step, 0.000317328 hours remaining, 245.472656 MB of memory in use. ENERGY: 95800 3026.5807 15994.0397 14449.4304 198.4092 -224317.1840 6278.4158 105.3234 0.0000 37203.6023 -147061.3826 213.8096 -184264.9849 -146796.4468 214.0334 -294.3269 -267.6004 745936.1155 7.8715 6.9616 PRESSURE: 95840 -615.435 -175.125 -53.8277 -176.208 -563.864 204.25 26.3734 108.529 -377.684 GPRESSURE: 95840 -515.049 -130.601 -28.1513 -101.889 -601.961 92.1389 -0.506378 317.441 -352.709 PRESSAVG: 95840 14.9206 -85.1797 -92.8203 -79.5117 -8.46374 94.677 2.9921 0.446786 -14.7952 GPRESSAVG: 95840 21.0219 -74.7997 -92.7549 -70.5933 -14.8568 94.2314 5.35771 1.82934 -14.1036 TIMING: 95840 CPU: 571.173, 0.00572815/step Wall: 571.173, 0.00572815/step, 0.000254584 hours remaining, 245.472656 MB of memory in use. ENERGY: 95840 3015.1775 16062.0650 14441.6885 183.6077 -224379.2456 6241.9215 98.9374 0.0000 37294.5853 -147041.2627 214.3325 -184335.8480 -146784.3480 214.6364 -518.9945 -489.9063 746005.8803 -2.7794 -2.6461 PRESSURE: 95880 -246.381 28.772 -34.1038 45.2781 -554.222 -102.629 -15.4911 -134.104 -171.634 GPRESSURE: 95880 -297.309 45.3706 -28.5603 -6.89377 -468.177 -64.4227 -85.9254 -31.2702 -121.936 PRESSAVG: 95880 -2.97149 2.75265 -75.9275 12.1875 22.5616 116.258 -25.2602 46.3827 54.123 GPRESSAVG: 95880 -8.21263 -13.6436 -76.9915 16.6712 26.2319 111.43 -25.6881 46.4196 54.9067 TIMING: 95880 CPU: 571.4, 0.00567092/step Wall: 571.4, 0.00567092/step, 0.000189031 hours remaining, 245.472656 MB of memory in use. ENERGY: 95880 3027.7858 16069.2583 14397.2076 180.3885 -224304.9976 6152.8589 92.5185 0.0000 37385.6741 -146999.3061 214.8560 -184384.9802 -146733.2256 214.3142 -324.0789 -295.8074 745643.8768 24.5710 24.3087 PRESSURE: 95920 37.2309 175.142 -41.2979 180.315 9.53065 47.7636 -67.4557 99.7758 -486.152 GPRESSURE: 95920 94.8053 173.015 -59.6992 114.385 24.6528 126.425 -57.5164 31.1157 -470.165 PRESSAVG: 95920 -5.87464 72.9356 28.4404 82.7203 36.3381 30.6426 21.1554 51.3582 -29.919 GPRESSAVG: 95920 -5.2102 77.9723 32.1631 86.82 36.0717 38.3883 20.8114 52.7668 -28.859 TIMING: 95920 CPU: 571.627, 0.0056765/step Wall: 571.627, 0.0056765/step, 0.000126144 hours remaining, 245.472656 MB of memory in use. ENERGY: 95920 2952.5788 16135.1803 14437.7281 184.6884 -224744.8219 6506.8610 92.4952 0.0000 37417.9788 -147017.3114 215.0416 -184435.2902 -146755.7672 214.5206 -146.4633 -116.9022 744935.1551 0.1815 0.6675 PRESSURE: 95960 -130.704 4.61844 15.7673 37.96 152.275 -121.781 -52.3376 -26.9816 -16.4335 GPRESSURE: 95960 -38.6505 55.927 -46.2627 -8.84996 130.657 -195.458 29.2705 -52.8332 -5.41871 PRESSAVG: 95960 68.0069 117.289 18.6598 135.23 -80.7802 -91.763 -34.3328 -20.3273 -22.0122 GPRESSAVG: 95960 72.4266 119.503 12.9681 128.976 -83.327 -89.2644 -31.1862 -29.4701 -24.3588 TIMING: 95960 CPU: 571.855, 0.00569326/step Wall: 571.855, 0.00569326/step, 6.32585e-05 hours remaining, 245.472656 MB of memory in use. ENERGY: 95960 3013.1286 16045.4830 14398.7687 179.8870 -224875.9692 6797.2973 89.6752 0.0000 37377.3372 -146974.3923 214.8081 -184351.7294 -146710.1749 214.7742 1.7124 28.8626 744295.4297 -11.5952 -11.7530 PRESSURE: 96000 149.992 166.187 108.587 190.862 138.741 -174.327 78.2029 -73.9022 -189.778 GPRESSURE: 96000 177.402 203.821 65.5677 247.358 200.044 -94.0998 70.1874 -108.001 -175.692 PRESSAVG: 96000 22.9243 101.375 -22.0895 127.418 -67.2768 -91.6647 -60.8472 5.86188 -46.6901 GPRESSAVG: 96000 16.8578 102.164 -21.2694 132.223 -61.3015 -93.9474 -61.5688 9.59232 -47.3158 TIMING: 96000 CPU: 572.084, 0.00573045/step Wall: 572.084, 0.00573045/step, 0 hours remaining, 245.429688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 96000 2961.5586 16053.6719 14404.5344 200.3434 -224373.9980 6316.9650 90.2447 0.0000 37383.3243 -146963.3557 214.8425 -184346.6800 -146699.6734 214.7761 32.9851 67.2512 745276.2936 -30.3475 -30.5865 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 96000 WRITING COORDINATES TO RESTART FILE AT STEP 96000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 96000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 219 TCL: Setting parameter langevinpistontemp to 219 TCL: Running for 600 steps PRESSURE: 96000 153.511 167.454 109.54 192.129 137.152 -175.126 79.1555 -74.7008 -190.428 GPRESSURE: 96000 177.436 203.659 65.9965 247.197 200.259 -94.2556 70.6162 -108.156 -175.515 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 96000 2961.5586 16053.6719 14404.5344 200.3434 -224373.9971 6316.9650 90.2447 0.0000 37382.3568 -146964.3223 214.8369 -184346.6791 -146703.1816 214.8369 33.4114 67.3932 745276.2936 33.4114 67.3932 PRESSURE: 96040 -181.619 322.321 69.8688 360.087 190.812 113.25 31.9938 217.17 241.218 GPRESSURE: 96040 -120.061 193.369 104.651 230.024 124.068 110.124 26.1222 110.664 326.174 PRESSAVG: 96040 -88.8865 65.7751 -9.60065 100.18 99.7445 -70.8055 -41.0857 30.3889 44.7438 GPRESSAVG: 96040 -82.2984 64.8533 -6.89033 91.7115 92.3878 -74.9589 -44.6027 31.0182 44.5814 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96040 CPU: 572.361, 0.00577285/step Wall: 572.361, 0.00577284/step, 0.000897998 hours remaining, 245.472656 MB of memory in use. ENERGY: 96040 2945.2664 16066.0881 14381.0013 170.4318 -224242.3162 6294.4015 96.2611 0.0000 37312.7705 -146976.0956 214.4370 -184288.8661 -146708.1453 214.5206 83.4705 110.0603 745296.7389 18.5339 18.2236 PRESSURE: 96080 168.672 -48.3362 154.849 3.46067 -208.97 -141.988 137.647 -47.9148 52.7998 GPRESSURE: 96080 124.924 -31.6084 145.598 77.2038 -78.347 -151.982 130.835 6.28354 54.6779 PRESSAVG: 96080 -39.2532 5.68049 55.3818 50.7892 -14.8564 -207.348 24.2878 -103.492 -13.2475 GPRESSAVG: 96080 -44.7334 8.23035 50.9982 55.6812 -10.3605 -210.255 25.2329 -91.3779 -12.0502 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96080 CPU: 572.591, 0.00575981/step Wall: 572.591, 0.00575981/step, 0.000831973 hours remaining, 245.472656 MB of memory in use. ENERGY: 96080 2932.0297 16108.3016 14387.6620 174.4631 -224151.8627 6211.8262 94.9500 0.0000 37289.1660 -146953.4642 214.3013 -184242.6302 -146691.2146 214.0298 4.1672 33.7515 744981.3221 -22.4524 -22.3814 PRESSURE: 96120 -40.8411 -23.6887 -87.4796 29.3687 42.2724 1.82348 -58.6258 106.515 132.702 GPRESSURE: 96120 109.004 65.6376 -65.4823 26.8275 -52.7096 -89.8326 -21.8705 91.561 162.084 PRESSAVG: 96120 45.8387 44.1191 71.9018 97.7806 0.664229 -111.114 78.8129 -1.81085 32.2708 GPRESSAVG: 96120 45.9931 42.1074 74.9634 97.1695 -0.524681 -104.954 82.7194 -15.0866 35.2877 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96120 CPU: 572.821, 0.00574051/step Wall: 572.821, 0.00574051/step, 0.000765401 hours remaining, 245.472656 MB of memory in use. ENERGY: 96120 2969.8796 16132.6631 14401.0194 201.2414 -224592.7878 6601.8903 94.7406 0.0000 37309.9557 -146881.3977 214.4208 -184191.3535 -146621.6812 214.5202 44.7111 72.7926 745526.3777 26.2579 26.9187 LDB: ============= START OF LOAD BALANCING ============== 585.412 LDB: ============== END OF LOAD BALANCING =============== 585.412 LDB: =============== DONE WITH MIGRATION ================ 585.414 Info: useSync: 0 useProxySync: 0 PRESSURE: 96160 121.309 -148.262 26.3556 -169.354 -242.489 -34.8486 137.261 61.1598 -111.527 GPRESSURE: 96160 93.1762 -211.111 -15.1209 -157.935 -133.061 12.6543 108.665 146.629 -91.3491 PRESSAVG: 96160 -26.3795 69.0696 -9.01809 89.9916 50.3276 -106.386 55.5674 -16.4222 -7.25778 GPRESSAVG: 96160 -23.9224 63.9629 -7.43938 92.9485 52.9543 -105.769 55.0389 -8.30684 -12.7879 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96160 CPU: 573.054, 0.00582912/step Wall: 573.054, 0.00582913/step, 0.00071245 hours remaining, 244.742188 MB of memory in use. ENERGY: 96160 2996.9534 16025.7386 14413.3702 199.6287 -224638.2685 6622.5856 93.3924 0.0000 37514.6999 -146771.8997 215.5975 -184286.5996 -146509.3812 214.8167 -77.5688 -43.7446 745579.0944 5.5634 5.4147 PRESSURE: 96200 69.781 -2.47069 -154.527 -30.9371 245.625 118.939 -0.51552 184.453 183.005 GPRESSURE: 96200 122.891 7.47513 -199.268 -145.104 171.905 125.698 -2.52479 120.766 271.931 PRESSAVG: 96200 -30.137 11.9125 -162.073 -16.8521 -11.9775 -45.171 -27.464 35.499 -4.34274 GPRESSAVG: 96200 -30.7746 18.9871 -164.783 -22.9486 -17.6227 -51.542 -29.5929 30.5224 2.46829 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96200 CPU: 573.285, 0.00577849/step Wall: 573.285, 0.00577849/step, 0.000642054 hours remaining, 244.742188 MB of memory in use. ENERGY: 96200 2950.3303 16146.4224 14471.7635 206.5226 -224690.1617 6595.8617 98.1846 0.0000 37468.8686 -146752.2081 215.3341 -184221.0767 -146478.7820 214.8994 166.1371 188.9089 744578.6558 -15.4857 -15.3097 LDB: ============= START OF LOAD BALANCING ============== 585.992 LDB: Largest compute 2321 load 0.065143 is 17.9% of average load 0.363286 LDB: Average compute 0.009974 is 2.7% of average load 0.363286 LDB: TIME 585.993 LOAD: AVG 0.363286 MAX 0.408561 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 None MEM: 244.742 MB LDB: TIME 585.994 LOAD: AVG 0.363286 MAX 0.408561 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 244.742 MB LDB: TIME 585.994 LOAD: AVG 0.363286 MAX 0.408561 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 244.742 MB LDB: ============== END OF LOAD BALANCING =============== 585.995 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 585.998 PRESSURE: 96240 78.0259 17.0955 -261.189 13.3632 391.235 -96.6188 -112.923 -65.572 35.7763 GPRESSURE: 96240 116.307 -12.3222 -255.729 113.349 447.291 -79.4313 -94.8238 -68.3033 31.1278 PRESSAVG: 96240 -7.36061 66.5965 -129.394 41.0165 2.54585 -29.3422 32.4055 18.3282 27.4469 GPRESSAVG: 96240 -9.32034 68.7069 -132.116 34.022 4.53502 -24.3381 41.7525 24.1468 26.7143 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96240 CPU: 573.523, 0.00596541/step Wall: 573.523, 0.0059654/step, 0.00059654 hours remaining, 244.031250 MB of memory in use. ENERGY: 96240 3027.3153 15977.9222 14458.3721 197.4354 -224704.4695 6813.4328 94.7568 0.0000 37404.7870 -146730.4479 214.9658 -184135.2349 -146467.4099 214.9387 168.3458 198.2417 745111.5051 7.5440 7.3097 PRESSURE: 96280 166.584 60.5277 -36.2775 108.071 -138.368 138.558 43.8753 99.9533 279.572 GPRESSURE: 96280 270.195 32.0741 -66.0978 99.7334 -130.259 133.465 48.0241 53.7879 267.195 PRESSAVG: 96280 58.7855 -27.3306 -115.081 5.43316 -20.4198 120.99 -0.303237 115.769 -58.1863 GPRESSAVG: 96280 59.0102 -32.5924 -114.945 11.6626 -16.1279 116.703 -4.78607 109.959 -61.3005 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96280 CPU: 573.755, 0.00577716/step Wall: 573.755, 0.00577716/step, 0.000513525 hours remaining, 244.234375 MB of memory in use. ENERGY: 96280 2962.3143 16036.0927 14408.5919 186.6938 -224198.7235 6316.3896 94.8462 0.0000 37495.5619 -146698.2332 215.4875 -184193.7950 -146439.9049 215.1670 102.5958 135.7104 745832.9620 -6.6069 -6.1394 PRESSURE: 96320 228.672 -215.636 -137.091 -146.123 71.5084 -105.766 -80.0448 -170.941 455.511 GPRESSURE: 96320 291.268 -64.0244 -94.2284 -107.286 85.2886 -84.9724 -111.946 -183.495 477.929 PRESSAVG: 96320 99.2023 -45.5107 -44.6532 11.0337 -78.7365 1.28483 18.4611 -48.9398 65.4334 GPRESSAVG: 96320 101.094 -36.8927 -43.69 8.26469 -86.9421 12.576 5.1887 -44.1213 70.3518 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96320 CPU: 573.986, 0.00578033/step Wall: 573.986, 0.00578033/step, 0.000449581 hours remaining, 244.234375 MB of memory in use. ENERGY: 96320 2986.9073 16108.0558 14400.6057 193.6586 -224563.8205 6552.2671 100.5600 0.0000 37607.0585 -146614.7075 216.1283 -184221.7660 -146347.8734 215.4086 251.8973 284.8286 745073.9704 28.6331 28.1679 PRESSURE: 96360 84.4929 -118.928 134.813 -88.0836 152.81 50.5621 132.503 11.3115 -149.99 GPRESSURE: 96360 163.199 -120.373 81.9383 -158.96 95.8558 35.7311 124.263 -107.566 -90.7453 PRESSAVG: 96360 77.2625 -0.330233 -16.3049 56.5406 -56.2775 61.4992 5.30242 -1.46135 65.8081 GPRESSAVG: 96360 73.2578 -6.44272 -14.6443 64.1874 -50.8377 51.2816 14.1562 -1.2751 64.2549 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96360 CPU: 574.214, 0.00570498/step Wall: 574.214, 0.00570498/step, 0.000380332 hours remaining, 244.234375 MB of memory in use. ENERGY: 96360 2978.2326 16119.9310 14442.4646 177.4133 -224141.4502 6264.0582 103.3475 0.0000 37484.3160 -146571.6869 215.4229 -184056.0029 -146305.9575 215.2801 29.1042 56.1033 745879.4996 28.9310 28.8917 PRESSURE: 96400 389.374 191.065 134.226 140.805 127.041 -303.068 110.163 -311.413 116.853 GPRESSURE: 96400 427.019 283.879 179.582 83.1828 222.058 -278.361 77.1955 -319.467 71.8547 PRESSAVG: 96400 -0.839353 40.9624 -31.9906 35.3468 -26.2942 -8.08831 -42.1726 -34.5762 -58.7551 GPRESSAVG: 96400 4.59927 41.5287 -33.3655 25.8209 -25.5994 -8.79059 -42.1228 -39.4241 -65.4447 TIMING: 96400 CPU: 574.445, 0.00577101/step Wall: 574.445, 0.00577101/step, 0.000320612 hours remaining, 244.234375 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: 96400 3015.5018 16184.3561 14447.9302 192.6834 -224480.5288 6684.0876 90.0061 0.0000 37399.2647 -146466.6989 214.9341 -183865.9636 -146206.8353 215.6699 211.0893 240.3106 744510.5609 -28.6296 -28.8149 PRESSURE: 96440 193.194 -124.367 -68.9628 -193.771 40.9406 35.6212 -76.9572 59.2689 -71.3552 GPRESSURE: 96440 202.08 -90.694 -86.2809 -137.133 34.7576 63.3628 -153.251 -19.9462 9.96634 PRESSAVG: 96440 76.2088 27.8079 -0.897792 -44.5248 -80.7858 -29.0366 -12.793 -16.7844 47.9503 GPRESSAVG: 96440 71.7321 24.7123 -2.91018 -27.3131 -82.0286 -23.3737 -13.7678 -21.8524 53.2318 TIMING: 96440 CPU: 574.674, 0.00572574/step Wall: 574.674, 0.00572574/step, 0.000254477 hours remaining, 244.234375 MB of memory in use. ENERGY: 96440 3019.1726 15935.4405 14446.8312 179.1944 -224238.2171 6433.2393 89.6635 0.0000 37619.8385 -146514.8373 216.2017 -184134.6758 -146243.2501 215.4913 54.2598 82.2681 744658.8965 14.4578 14.3118 PRESSURE: 96480 -389.823 46.9514 -28.3919 -27.3675 -82.5703 -244.468 -34.0174 -182.606 -218.12 GPRESSURE: 96480 -307.011 4.87898 63.0311 -4.28615 -40.0862 -221.674 -16.1213 -41.5027 -257.908 PRESSAVG: 96480 -69.2674 51.2522 -79.1574 -18.7217 36.2934 -70.3694 -84.1678 -35.7783 -9.77811 GPRESSAVG: 96480 -63.7231 53.1727 -79.6257 -31.0861 36.9219 -72.5294 -83.1827 -24.4139 -16.2292 TIMING: 96480 CPU: 574.905, 0.00578668/step Wall: 574.905, 0.00578668/step, 0.000192889 hours remaining, 244.234375 MB of memory in use. ENERGY: 96480 3000.3590 16057.6422 14387.0654 208.5883 -224132.1561 6281.2292 93.0776 0.0000 37564.7245 -146539.4698 215.8850 -184104.1943 -146279.0182 215.5085 -230.1712 -201.6684 745343.3954 -14.2507 -14.3435 PRESSURE: 96520 46.9329 259.802 -22.2565 238.854 -292.856 -82.0154 -61.8155 -1.91118 -290.659 GPRESSURE: 96520 65.8423 240.004 3.43583 239.53 -225.747 -14.7223 -32.0098 -137.431 -289.803 PRESSAVG: 96520 11.4612 24.3904 -67.7124 -26.7498 1.93818 -42.5661 -86.8135 28.1745 34.0761 GPRESSAVG: 96520 7.02529 20.8431 -66.3951 -19.6812 4.11976 -47.0287 -84.2613 24.1222 36.6371 TIMING: 96520 CPU: 575.136, 0.00577133/step Wall: 575.136, 0.00577133/step, 0.000128252 hours remaining, 244.234375 MB of memory in use. ENERGY: 96520 2993.9905 16165.5390 14435.4915 196.7494 -224163.8660 6301.4370 90.6177 0.0000 37508.3416 -146471.6994 215.5610 -183980.0410 -146204.0891 215.6884 -178.8609 -149.9027 745538.2081 15.8251 15.9274 PRESSURE: 96560 -196.475 -57.9426 -14.4915 -35.0947 95.6496 -210.772 -43.0377 -153.935 -337.926 GPRESSURE: 96560 -93.2836 -30.2452 23.5593 -57.3451 74.6316 -202.595 -108.967 -107.151 -331.317 PRESSAVG: 96560 101.424 32.659 -27.5702 32.6183 -28.0916 -169.19 -59.8767 -97.1081 1.99946 GPRESSAVG: 96560 103.318 39.7006 -28.6768 23.8289 -27.5492 -164.758 -63.7872 -94.7698 2.31024 TIMING: 96560 CPU: 575.367, 0.00576745/step Wall: 575.367, 0.00576745/step, 6.40828e-05 hours remaining, 244.234375 MB of memory in use. ENERGY: 96560 2954.1031 16124.7905 14396.8279 193.9788 -223821.2693 6205.1045 93.5544 0.0000 37506.1720 -146346.7381 215.5485 -183852.9102 -146082.2104 215.6598 -146.2507 -116.6565 746393.5717 25.1105 26.0264 PRESSURE: 96600 -596.28 -183.181 -58.4222 -89.4924 -229.72 -53.1034 -51.8586 -5.56787 -40.9595 GPRESSURE: 96600 -558.881 -180.116 -122.857 -32.9327 -188.332 -70.1309 64.4534 8.12384 -24.1828 PRESSAVG: 96600 -7.04666 -91.3704 -36.5632 -28.3223 -7.63084 -88.5855 -56.8404 -35.6521 10.2412 GPRESSAVG: 96600 -6.92982 -90.2918 -35.4433 -32.2683 -10.139 -95.4386 -50.8294 -40.28 11.9866 TIMING: 96600 CPU: 575.595, 0.00571419/step Wall: 575.595, 0.0057142/step, 0 hours remaining, 244.234375 MB of memory in use. ENERGY: 96600 3065.1992 15999.1236 14414.1200 194.3111 -223795.0792 6147.1487 90.6098 0.0000 37548.3238 -146336.2429 215.7907 -183884.5667 -146074.2942 215.5222 -288.9867 -257.1319 746710.1317 -1.4788 -1.6941 TCL: Setting parameter langevintemp to 220 TCL: Setting parameter langevinpistontemp to 220 TCL: Running for 600 steps PRESSURE: 96600 -593.724 -183.844 -57.5398 -90.1547 -224.469 -54.8799 -50.9764 -7.34417 -42.789 GPRESSURE: 96600 -559.26 -180.431 -122.77 -33.2473 -188.19 -70.4127 64.5403 7.84221 -24.6248 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 96600 3065.1992 15999.1236 14414.1200 194.3111 -223795.0782 6147.1487 90.6098 0.0000 37547.3622 -146337.2037 215.7852 -183884.5658 -146072.4476 215.7852 -286.9940 -257.3583 746710.1317 -286.9940 -257.3583 PRESSURE: 96640 -214.349 -25.2363 31.6144 67.8935 -67.4633 -2.53516 56.9556 -6.25484 -113.476 GPRESSURE: 96640 -101.529 -106.92 44.7498 9.03893 -20.2426 8.26387 6.26088 23.8417 -196.424 PRESSAVG: 96640 -9.0135 -95.0406 -35.9109 2.04361 66.6164 -19.5038 -11.8606 13.6843 -70.2558 GPRESSAVG: 96640 -11.8319 -98.4974 -37.6469 8.65908 67.9205 -9.52693 -14.6928 11.5331 -68.6705 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96640 CPU: 575.838, 0.00573949/step Wall: 575.838, 0.00573949/step, 0.00089281 hours remaining, 244.234375 MB of memory in use. ENERGY: 96640 3032.2132 16116.9339 14395.3237 190.4602 -223637.2867 5967.1249 94.8337 0.0000 37604.8063 -146235.5907 216.1153 -183840.3971 -145970.6582 215.9945 -131.7629 -106.0653 747465.8017 -4.2177 -4.1940 PRESSURE: 96680 -70.771 -77.5462 -82.0629 0.00858319 144.528 201.438 -68.3822 148.977 -21.9374 GPRESSURE: 96680 -55.8948 -29.2339 -133.674 23.121 196.846 238.747 -44.3422 89.2936 -2.35842 PRESSAVG: 96680 -15.9031 -40.6834 22.2294 48.6578 -27.815 91.8692 39.1776 52.5558 -6.84579 GPRESSAVG: 96680 -15.089 -44.9018 28.691 55.7276 -24.1094 85.1094 36.9869 62.5631 -10.0056 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96680 CPU: 576.066, 0.00570287/step Wall: 576.066, 0.00570286/step, 0.000823746 hours remaining, 244.234375 MB of memory in use. ENERGY: 96680 3034.2314 16031.5487 14432.9395 172.0104 -224026.7868 6431.1404 98.7735 0.0000 37641.2952 -146184.8476 216.3250 -183826.1429 -145918.6399 215.7447 17.2732 46.1976 747049.5447 -16.8546 -16.4013 PRESSURE: 96720 -137.696 -157.981 -51.2997 -127.784 349.741 -231.666 -10.6875 -245.606 194.925 GPRESSURE: 96720 -43.7216 -111.591 -154.151 -28.3172 360.822 -271.316 43.6077 -188.768 164.08 PRESSAVG: 96720 -11.5396 -84.9747 13.4253 -32.624 61.5076 -6.27089 49.1789 -38.9552 32.0791 GPRESSAVG: 96720 -16.3964 -78.0843 12.3709 -42.8376 58.948 -2.35555 49.9282 -47.8466 39.1482 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96720 CPU: 576.294, 0.00570743/step Wall: 576.294, 0.00570744/step, 0.000760992 hours remaining, 244.234375 MB of memory in use. ENERGY: 96720 3048.5868 16166.4458 14424.6499 201.4512 -224246.5841 6549.7233 96.1028 0.0000 37622.5054 -146137.1190 216.2171 -183759.6244 -145872.9745 216.1463 135.6564 160.3932 746564.6531 27.3490 27.2333 PRESSURE: 96760 -77.5349 74.6352 43.7668 57.6482 -289.733 160.246 73.9281 239.401 -164.153 GPRESSURE: 96760 -93.4953 54.4913 56.6286 -57.3823 -237.68 133.198 166.065 172.84 -113.556 PRESSAVG: 96760 -3.45462 62.6696 -46.7386 68.9956 23.7299 -34.755 -23.5286 1.87815 -86.605 GPRESSAVG: 96760 -1.01381 52.1165 -57.9194 74.4575 20.6977 -35.6452 -16.0834 -0.377039 -85.9168 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96760 CPU: 576.523, 0.00571199/step Wall: 576.523, 0.00571198/step, 0.000698131 hours remaining, 244.234375 MB of memory in use. ENERGY: 96760 3024.3166 16188.0838 14463.4911 189.0336 -223739.2925 6129.5811 96.8615 0.0000 37518.7787 -146129.1461 215.6209 -183647.9247 -145859.9798 216.2871 -177.1403 -148.2439 747415.8830 -22.1099 -22.0777 PRESSURE: 96800 -10.0803 -12.7006 21.6645 -28.6243 37.851 -154.36 54.7307 -62.7372 0.584975 GPRESSURE: 96800 -2.40086 148.744 90.4305 -2.20202 129.688 -108.034 -67.6889 -8.82019 -2.87484 PRESSAVG: 96800 15.9505 -14.79 9.07976 -34.8479 33.7616 -49.0597 45.688 46.2259 39.0075 GPRESSAVG: 96800 13.5285 1.39477 17.3404 -44.6058 42.9838 -49.7585 40.6735 58.1402 33.0694 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96800 CPU: 576.75, 0.00567942/step Wall: 576.75, 0.00567942/step, 0.000631047 hours remaining, 244.234375 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: 96800 3034.7467 16124.8290 14435.9623 195.1610 -223806.6234 6240.5849 99.4901 0.0000 37516.6460 -146159.2034 215.6087 -183675.8494 -145897.2455 216.1933 9.4519 41.4706 746115.1710 29.5732 29.8606 PRESSURE: 96840 -380.154 -26.3335 45.6993 -32.0522 2.10014 -180.279 124.895 -111.501 243.845 GPRESSURE: 96840 -251.931 -76.8174 -1.77584 -6.6815 47.1796 -233.731 77.3101 -109.427 179.354 PRESSAVG: 96840 -44.7356 32.3636 -61.3348 14.7913 71.3974 -210.602 -1.24781 -131.211 48.1191 GPRESSAVG: 96840 -39.004 29.8911 -59.3738 24.4502 67.5247 -209.537 -1.77967 -138.864 45.7601 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96840 CPU: 576.978, 0.00570652/step Wall: 576.978, 0.00570652/step, 0.000570652 hours remaining, 244.234375 MB of memory in use. ENERGY: 96840 2997.1558 16116.4377 14392.3583 194.1380 -223758.1666 6138.7467 92.5014 0.0000 37632.7721 -146194.0567 216.2761 -183826.8288 -145929.1063 216.2824 -44.7361 -8.4657 746206.6835 24.9270 24.7602 PRESSURE: 96880 -90.7314 -114.527 -48.4269 -79.0556 -202.785 -147.609 0.653454 -120.339 69.0072 GPRESSURE: 96880 -116.362 -100.901 -53.5772 27.0606 -126.34 -172.868 -49.396 -0.255882 101.082 PRESSAVG: 96880 -76.0074 73.5184 -113.386 93.6504 53.7609 -75.9745 -58.3067 -20.9091 1.17583 GPRESSAVG: 96880 -78.3105 57.1259 -110.955 91.9738 52.8801 -73.9578 -62.5864 -21.5353 3.52873 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96880 CPU: 577.206, 0.00571228/step Wall: 577.206, 0.00571228/step, 0.000507759 hours remaining, 244.234375 MB of memory in use. ENERGY: 96880 3002.7545 16124.1013 14478.9114 191.9464 -223649.1973 6186.1103 87.9571 0.0000 37570.0105 -146007.4059 215.9154 -183577.4164 -145744.6378 216.7626 -74.8364 -47.2068 746368.8202 -7.0235 -7.3006 PRESSURE: 96920 -120.664 0.589624 -89.8932 28.6224 16.1773 183.678 -96.8413 189.202 -21.3196 GPRESSURE: 96920 -92.4371 41.7638 -77.8391 -18.2641 55.2278 216.804 -96.7149 134.729 26.8485 PRESSAVG: 96920 -67.96 14.0985 -105.409 45.344 -77.106 22.8028 -88.3673 42.4043 29.1827 GPRESSAVG: 96920 -71.2052 21.5415 -109.329 47.6055 -70.837 19.1125 -79.7504 37.6654 28.0736 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96920 CPU: 577.435, 0.00570338/step Wall: 577.435, 0.00570338/step, 0.000443596 hours remaining, 244.234375 MB of memory in use. ENERGY: 96920 3049.7582 16143.9628 14420.5707 184.8100 -223815.3053 6283.8408 91.3246 0.0000 37723.5702 -145917.4680 216.7979 -183641.0382 -145658.5804 216.5265 -41.9354 -3.4536 746455.6742 -38.6278 -37.9895 PRESSURE: 96960 -165.472 114.678 121.226 148.69 67.2982 11.0544 81.6588 9.54761 34.344 GPRESSURE: 96960 -121.511 153.59 112.312 186.655 105.438 -5.43143 68.7742 30.9537 28.7662 PRESSAVG: 96960 -1.51603 35.7383 53.1358 69.7545 103.754 13.2735 29.8306 14.9619 -6.08644 GPRESSAVG: 96960 2.96797 41.1529 52.5818 64.705 102.201 16.4426 34.2277 22.8573 -9.20593 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96960 CPU: 577.666, 0.00577647/step Wall: 577.666, 0.00577647/step, 0.000385098 hours remaining, 244.234375 MB of memory in use. ENERGY: 96960 3091.3697 16225.3989 14408.7367 176.7130 -223859.8538 6372.1896 95.7156 0.0000 37633.9343 -145855.7960 216.2827 -183489.7303 -145592.7460 217.1087 -21.2766 4.2310 745611.3312 32.0506 31.9877 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 97000 WRITING COORDINATES TO RESTART FILE AT STEP 97000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 97000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 97000 -134.841 3.01435 172.832 57.3517 47.8958 -8.15429 135.072 -3.9471 -14.7923 GPRESSURE: 97000 -20.269 -36.4701 216.205 60.6794 11.0407 -23.4403 74.5781 -39.5196 10.4161 PRESSAVG: 97000 37.9503 -40.1629 109.273 -1.3862 72.28 75.0463 64.1285 76.5177 -11.7698 GPRESSAVG: 97000 40.5731 -46.0053 111.456 2.45136 64.7388 70.3663 51.1261 75.7112 -5.0868 TIMING: 97000 CPU: 578.017, 0.0087956/step Wall: 578.017, 0.0087956/step, 0.000488644 hours remaining, 244.234375 MB of memory in use. ENERGY: 97000 3041.3908 16200.4892 14449.5167 193.0159 -223941.9491 6509.2153 89.5854 0.0000 37581.0428 -145877.6931 215.9788 -183458.7359 -145612.7578 216.8398 -33.9125 0.3959 745657.0908 32.8201 33.4084 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97000 PRESSURE: 97040 -170.523 116.723 -168.74 195.781 -11.0602 245.075 -141.932 232.303 266.446 GPRESSURE: 97040 -111.532 103.155 -90.0755 211.659 81.6943 292.756 -34.2402 279.875 213.094 PRESSAVG: 97040 -1.3484 24.9131 -0.75911 97.421 52.2802 -54.3063 4.01857 -63.9881 61.411 GPRESSAVG: 97040 -2.33809 26.4304 -1.19326 94.3772 58.6456 -45.6042 13.9142 -65.1312 55.5755 TIMING: 97040 CPU: 578.249, 0.00578676/step Wall: 578.249, 0.00578676/step, 0.000257189 hours remaining, 244.234375 MB of memory in use. ENERGY: 97040 3046.3904 16142.6701 14417.6827 196.5965 -224135.5533 6595.4328 99.0807 0.0000 37802.5623 -145835.1379 217.2518 -183637.7002 -145573.2176 216.7148 28.2874 61.0855 745223.8634 37.4476 37.2943 PRESSURE: 97080 -86.8936 -107.921 -26.8318 0.588747 -192.724 -108.893 -8.32279 -135.197 -387.068 GPRESSURE: 97080 -33.3924 -35.4992 69.3005 25.3154 -124.442 -178.517 -17.309 -240.343 -420.124 PRESSAVG: 97080 -55.4922 -48.6615 16.7428 44.7359 44.775 -28.3244 33.5194 -58.3334 6.3519 GPRESSAVG: 97080 -54.7074 -52.2579 22.1038 53.7544 42.9185 -34.0109 27.4819 -59.677 7.98769 TIMING: 97080 CPU: 578.476, 0.00568127/step Wall: 578.476, 0.00568127/step, 0.000189376 hours remaining, 244.234375 MB of memory in use. ENERGY: 97080 3052.3689 16153.5699 14473.0248 210.6094 -223854.1527 6302.9498 107.5486 0.0000 37759.2174 -145794.8637 217.0027 -183554.0812 -145525.7179 217.3957 -222.2286 -192.6527 745828.8294 -1.4551 -1.2671 PRESSURE: 97120 -166.394 -44.2504 -220.926 30.1859 -183.315 -18.1818 -200.568 -22.5178 229.45 GPRESSURE: 97120 -166.727 -12.3462 -272.674 12.153 -77.4821 24.2578 -221.387 -28.0949 220.824 PRESSAVG: 97120 -106.399 -55.0262 42.9375 47.3816 -0.308723 22.9632 60.2627 9.78124 -6.56267 GPRESSAVG: 97120 -104.707 -57.9965 34.9358 41.0188 -5.02897 21.3977 58.5615 9.11679 -2.80771 TIMING: 97120 CPU: 578.706, 0.00573509/step Wall: 578.706, 0.00573509/step, 0.000127446 hours remaining, 244.234375 MB of memory in use. ENERGY: 97120 3040.4861 16138.0308 14482.7671 196.4983 -223804.4571 6264.0486 96.9371 0.0000 37787.2509 -145798.4382 217.1639 -183585.6891 -145534.2047 216.8767 -40.0865 -7.7951 745623.5734 -37.7567 -37.5147 PRESSURE: 97160 36.4812 53.1221 53.9955 74.9538 240.68 -10.2651 105.617 -85.8487 187.033 GPRESSURE: 97160 108.302 131.094 36.7281 110.107 235.029 -58.0156 178.666 -64.8009 208.457 PRESSAVG: 97160 -9.7983 35.978 -117.127 73.5231 -20.134 65.9629 -75.516 26.0843 -13.5125 GPRESSAVG: 97160 -9.61716 41.2085 -110.345 72.0289 -17.4336 67.4518 -77.179 32.0843 -14.9178 TIMING: 97160 CPU: 578.934, 0.0057099/step Wall: 578.934, 0.00570989/step, 6.34433e-05 hours remaining, 244.234375 MB of memory in use. ENERGY: 97160 3026.7512 16113.8991 14501.3191 192.2487 -223776.8425 6114.2592 85.9333 0.0000 37969.3994 -145773.0324 218.2107 -183742.4318 -145510.3558 217.3199 154.7315 183.9293 745925.4034 -14.4816 -13.9895 PRESSURE: 97200 -47.9462 -11.6137 56.946 -15.5645 130.695 202.992 79.9446 130.447 -193.799 GPRESSURE: 97200 8.16178 -69.1741 -0.657662 -121.104 190.922 156.718 96.3402 99.8188 -188.698 PRESSAVG: 97200 -50.6051 37.4857 -117.925 52.3223 23.071 107.144 -70.6296 26.5844 -19.7578 GPRESSAVG: 97200 -52.3577 40.5919 -130.286 46.9688 27.6801 108.079 -60.638 20.4903 -23.1223 TIMING: 97200 CPU: 579.16, 0.00564983/step Wall: 579.16, 0.00564984/step, 0 hours remaining, 244.433594 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: 97200 3041.7665 16107.1959 14411.2673 188.7948 -223675.8493 6204.2956 91.8310 0.0000 37912.0928 -145718.6053 217.8813 -183630.6981 -145444.1503 217.6256 -37.0167 3.4619 746497.2558 -15.7640 -15.9333 TCL: Setting parameter langevintemp to 221 TCL: Setting parameter langevinpistontemp to 221 TCL: Running for 600 steps PRESSURE: 97200 -50.5919 -11.8461 58.4872 -15.7969 135.685 203.933 81.4856 131.388 -192.105 GPRESSURE: 97200 7.69343 -69.3594 -0.748218 -121.289 191.208 156.784 96.2494 99.8847 -188.445 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 97200 3041.7665 16107.1959 14411.2673 188.7948 -223675.8491 6204.2956 91.8310 0.0000 37911.1199 -145719.5781 217.8757 -183630.6980 -145448.0186 217.8757 -35.6707 3.4855 746497.2558 -35.6707 3.4855 PRESSURE: 97240 -289.686 67.0663 -223.189 30.1905 -234.374 200.768 -234.042 150.583 -216.193 GPRESSURE: 97240 -232.994 53.2422 -145.584 -4.0533 -136.402 185.848 -263.848 129.524 -280.311 PRESSAVG: 97240 -66.5743 15.3681 -49.2979 -16.4902 99.6006 85.0366 -43.5275 24.0854 12.8417 GPRESSAVG: 97240 -65.3915 10.4628 -41.6134 -14.3071 96.9759 80.6454 -53.6876 30.7576 14.9585 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 97240 CPU: 579.401, 0.00572493/step Wall: 579.401, 0.00572493/step, 0.000890545 hours remaining, 244.433594 MB of memory in use. ENERGY: 97240 3105.4913 15986.7383 14488.0083 184.3389 -223608.7314 6120.3462 89.5165 0.0000 37878.9400 -145755.3517 217.6908 -183634.2917 -145482.7976 216.9200 -246.7511 -216.5689 746788.2333 15.2893 15.5143 PRESSURE: 97280 -232.836 6.03307 -60.9516 -10.5669 4.65916 -68.5973 -65.6136 -60.9923 142.063 GPRESSURE: 97280 -195.248 -18.4462 -68.1739 34.8415 52.4195 -82.215 -159.448 -59.083 147.925 PRESSAVG: 97280 37.9763 -12.7451 19.4362 -34.1212 6.32091 -28.6677 5.45337 -56.9983 35.7685 GPRESSAVG: 97280 33.1419 -8.0984 22.9413 -31.5127 11.7623 -26.2113 -2.43036 -69.3526 34.5479 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 97280 CPU: 579.631, 0.00574089/step Wall: 579.631, 0.00574089/step, 0.000829239 hours remaining, 244.433594 MB of memory in use. ENERGY: 97280 3057.1940 16091.9274 14415.6747 193.7120 -223885.4602 6320.6394 93.1278 0.0000 37937.9553 -145775.2296 218.0300 -183713.1849 -145506.3780 217.3914 -28.7047 1.6988 746366.8170 26.6886 26.4840 PRESSURE: 97320 -183.768 78.8787 -72.6363 74.2602 -4.37607 -97.8689 -8.83817 -23.6291 -286.201 GPRESSURE: 97320 -212.354 48.5157 -125.039 -13.7417 109.777 -28.5708 112.795 -66.8645 -274.912 PRESSAVG: 97320 -27.7654 37.4691 -136.628 26.3515 95.9716 -26.1743 -102.862 9.90679 -21.0113 GPRESSAVG: 97320 -22.3196 37.4785 -139.572 28.1975 86.9425 -27.0021 -95.913 16.4359 -19.1196 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 97320 CPU: 579.863, 0.00579116/step Wall: 579.863, 0.00579116/step, 0.000772154 hours remaining, 244.433594 MB of memory in use. ENERGY: 97320 2959.6980 16050.8972 14448.6265 199.9573 -223899.4538 6324.0109 97.8695 0.0000 37971.9188 -145846.4755 218.2251 -183818.3944 -145565.4411 217.3800 -158.1150 -125.8297 746449.9927 15.7316 15.1678 PRESSURE: 97360 -329.345 5.35979 -9.7484 12.7534 -260.339 -178.812 9.58451 -83.131 -17.4102 GPRESSURE: 97360 -228.179 25.6058 -37.2297 65.3714 -329.874 -194.484 -41.8026 28.0015 64.3272 PRESSAVG: 97360 -107.445 18.3083 -23.3636 23.8147 66.6958 -121.647 18.2952 -29.0627 -18.9814 GPRESSAVG: 97360 -104.933 11.1225 -21.8044 22.4656 65.3053 -120.106 17.2387 -24.5651 -18.9953 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 97360 CPU: 580.091, 0.0057137/step Wall: 580.091, 0.0057137/step, 0.000698341 hours remaining, 244.433594 MB of memory in use. ENERGY: 97360 3085.5203 16136.1093 14442.5059 195.8244 -223736.5798 6278.4461 89.2410 0.0000 37727.4801 -145781.4527 216.8203 -183508.9328 -145518.7329 217.1295 -202.3647 -164.5753 746551.0184 -19.9103 -19.5412 PRESSURE: 97400 -130.024 239.339 -48.4478 215.696 111.022 -145.985 -90.0974 -77.1769 114.494 GPRESSURE: 97400 -167.062 211.506 -12.8078 144.968 237.787 -151.163 -121.049 16.681 102.92 PRESSAVG: 97400 5.49669 14.8715 22.0455 0.383192 -4.13068 -41.1534 9.30149 46.2958 1.58429 GPRESSAVG: 97400 -1.81568 15.0635 19.2706 7.03962 0.907174 -42.3666 12.6835 39.534 1.66227 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 97400 CPU: 580.323, 0.00578928/step Wall: 580.323, 0.00578928/step, 0.000643253 hours remaining, 244.433594 MB of memory in use. ENERGY: 97400 3049.8344 16134.3515 14452.0361 192.4556 -224130.8099 6580.5760 92.4213 0.0000 37889.2964 -145739.8387 217.7503 -183629.1351 -145463.3796 217.3924 31.8305 57.8816 745985.3360 0.9834 0.2513 PRESSURE: 97440 319.105 -39.2792 50.3123 -24.5858 56.8862 7.0595 -5.75031 44.5172 -4.23985 GPRESSURE: 97440 361.88 -54.0418 24.4148 26.0514 101.212 17.6587 -84.986 -38.3067 20.6223 PRESSAVG: 97440 -33.1167 26.9312 37.9302 23.6927 -41.841 -55.6156 -8.58235 -11.958 2.98656 GPRESSAVG: 97440 -31.1951 26.5678 40.1811 24.4527 -40.8566 -49.9046 -15.9191 -10.6726 1.85451 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 97440 CPU: 580.552, 0.00572151/step Wall: 580.552, 0.00572151/step, 0.000572151 hours remaining, 244.433594 MB of memory in use. ENERGY: 97440 3042.8120 16083.2334 14471.1415 192.2552 -223978.8090 6756.4936 92.6260 0.0000 37712.6150 -145627.6323 216.7349 -183340.2473 -145365.7715 217.4096 123.9172 161.2381 745469.8588 -23.9904 -23.3991 PRESSURE: 97480 -6.20098 -41.3588 -61.0005 12.1866 -135.654 37.9041 -56.7555 39.4455 170.298 GPRESSURE: 97480 14.4631 -54.1361 -18.7952 -2.90965 -17.6502 53.8742 18.968 53.2138 105.402 PRESSAVG: 97480 -2.27806 32.4764 -52.7931 69.2316 -7.72045 19.7295 -80.3146 35.7995 12.883 GPRESSAVG: 97480 -2.03616 37.4297 -56.659 62.3215 -9.82371 16.8893 -68.6931 36.8657 13.5922 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 97480 CPU: 580.779, 0.00569365/step Wall: 580.779, 0.00569366/step, 0.000506103 hours remaining, 244.433594 MB of memory in use. ENERGY: 97480 3069.4832 16114.2530 14508.1775 187.3984 -223775.7562 6349.8256 87.2626 0.0000 37904.6424 -145554.7136 217.8385 -183459.3560 -145288.2541 217.4712 9.4812 34.0716 746544.9572 0.9615 0.5774 PRESSURE: 97520 -218.277 1.97721 -18.5724 81.2994 -164.261 -29.4544 -47.1547 10.4492 -6.80437 GPRESSURE: 97520 -195.914 -117.769 35.7694 63.3341 -124.181 -41.8918 5.80138 -3.28524 28.1533 PRESSAVG: 97520 -106.173 -43.4069 15.5472 26.4956 85.1715 43.2543 12.1074 67.0186 5.92741 GPRESSAVG: 97520 -104.399 -45.0981 21.1345 22.8974 86.5619 39.3271 16.7442 60.6144 3.18514 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 97520 CPU: 581.008, 0.00571624/step Wall: 581.008, 0.00571624/step, 0.000444596 hours remaining, 244.433594 MB of memory in use. ENERGY: 97520 3029.7270 16145.9719 14407.6839 174.9097 -223477.1102 6180.5468 95.1345 0.0000 37804.4435 -145638.6929 217.2627 -183443.1364 -145374.2540 217.6560 -129.7807 -97.3140 746367.7806 -5.0249 -4.8839 PRESSURE: 97560 -249.332 26.7586 -19.202 123.262 -94.974 170.557 -25.8788 244.389 -91.4939 GPRESSURE: 97560 -240.453 89.7374 18.683 132.662 -109.035 136.406 -63.0651 290.649 -1.49695 PRESSAVG: 97560 9.49315 13.4595 -17.7267 103.591 103.806 -29.7181 -43.2783 32.629 -40.675 GPRESSAVG: 97560 2.9936 18.9258 -20.3166 104.971 102.509 -29.7287 -53.2001 42.6698 -33.0123 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 97560 CPU: 581.236, 0.00571117/step Wall: 581.236, 0.00571118/step, 0.000380745 hours remaining, 244.433594 MB of memory in use. ENERGY: 97560 2986.2851 16142.4015 14467.7220 188.7537 -223547.2443 6216.7605 99.0198 0.0000 37837.2269 -145609.0749 217.4511 -183446.3018 -145345.8029 217.4655 -145.2668 -116.9948 745964.4128 24.2082 24.1633 PRESSURE: 97600 187.355 14.5251 -26.1788 87.5422 63.2298 -78.381 -11.1522 32.2569 -505.05 GPRESSURE: 97600 249.903 -25.6484 8.11749 110.365 96.7783 -58.2118 -68.3458 62.7042 -510.164 PRESSAVG: 97600 100.125 -14.059 15.7176 72.617 13.4764 45.0857 20.686 141.92 40.8215 GPRESSAVG: 97600 103.931 -23.9185 18.9186 81.3994 10.7656 51.3506 15.9301 135.667 38.7234 TIMING: 97600 CPU: 581.464, 0.00567599/step Wall: 581.464, 0.00567599/step, 0.000315333 hours remaining, 244.433594 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: 97600 3057.0778 16202.1098 14437.1778 210.1206 -223649.5990 6271.4872 100.8084 0.0000 37780.2063 -145590.6111 217.1234 -183370.8174 -145323.5643 217.7541 -84.8217 -54.4943 745518.5652 51.4743 51.1398 PRESSURE: 97640 -80.0881 -50.2689 11.703 -1.00347 50.5358 104.864 16.6724 196.191 -0.184097 GPRESSURE: 97640 -45.9367 -90.6393 29.3449 -40.0523 143.252 89.8606 96.0208 198.647 -35.2185 PRESSAVG: 97640 -37.3593 37.307 -26.2332 99.8938 20.8003 -12.2853 -15.4013 90.8849 4.98445 GPRESSAVG: 97640 -37.6073 48.639 -24.7581 88.4876 22.0465 -19.2764 -7.88703 91.6324 3.78145 TIMING: 97640 CPU: 581.693, 0.00573537/step Wall: 581.693, 0.00573537/step, 0.000254905 hours remaining, 244.433594 MB of memory in use. ENERGY: 97640 3015.8567 16149.9086 14480.0960 180.7377 -223687.5905 6381.1836 99.7038 0.0000 37811.1411 -145568.9630 217.3011 -183380.1041 -145303.5151 217.8101 -9.9121 20.6989 744877.0203 -3.8582 -3.9265 PRESSURE: 97680 -125.653 -120.038 -93.7496 -105.621 -5.36491 55.2473 -91.0484 105.107 137.615 GPRESSURE: 97680 -124.075 -52.6713 -75.386 -144.109 36.1277 51.87 -97.9028 88.8585 191.557 PRESSAVG: 97680 -109.892 -50.8768 -6.08294 -20.289 43.3234 42.1938 -3.20792 110.748 31.4915 GPRESSAVG: 97680 -108.695 -55.5895 -14.0912 -18.592 47.4622 46.2474 -2.08325 113.095 26.0233 TIMING: 97680 CPU: 581.922, 0.00572415/step Wall: 581.922, 0.00572415/step, 0.000190805 hours remaining, 244.433594 MB of memory in use. ENERGY: 97680 3073.1726 16207.9398 14483.0055 200.4879 -223389.0327 6114.7017 96.1711 0.0000 37652.1199 -145561.4341 216.3873 -183213.5540 -145298.8298 217.2662 2.1988 34.5363 745449.6895 -11.6924 -11.7365 PRESSURE: 97720 -172.643 -20.8906 -162.656 -67.7327 216.116 -132.323 -110.229 -81.8849 64.344 GPRESSURE: 97720 -191.032 -4.25182 -124.568 -127.779 248.442 -104.452 -145.976 -77.5906 152.528 PRESSAVG: 97720 46.029 -7.19504 -43.6421 -20.9645 45.266 -75.2819 -19.1547 -17.3502 -24.6704 GPRESSAVG: 97720 43.4404 -4.68029 -40.6639 -27.8034 39.495 -71.5013 -25.7936 -17.4934 -16.0539 TIMING: 97720 CPU: 582.15, 0.00569141/step Wall: 582.15, 0.00569141/step, 0.000126476 hours remaining, 244.433594 MB of memory in use. ENERGY: 97720 3038.1357 16163.1004 14406.9295 177.6821 -223361.5039 6245.5102 96.6024 0.0000 37753.1763 -145480.3673 216.9680 -183233.5436 -145210.3256 217.2842 35.9389 69.9792 744992.9239 22.2082 22.2938 PRESSURE: 97760 -46.5273 32.488 51.0705 -31.7834 93.8577 57.3438 99.9078 67.4421 -287.326 GPRESSURE: 97760 21.2856 76.5952 99.1116 -13.8511 141.311 57.2588 45.0886 -7.93133 -315.64 PRESSAVG: 97760 -6.24461 56.5315 -77.7891 -3.99081 68.5501 -97.7993 -24.7806 -69.3049 12.8038 GPRESSAVG: 97760 -3.37197 49.234 -75.7432 5.10295 66.9065 -98.9198 -25.1295 -72.5524 12.7555 TIMING: 97760 CPU: 582.378, 0.00570498/step Wall: 582.378, 0.00570498/step, 6.33887e-05 hours remaining, 244.433594 MB of memory in use. ENERGY: 97760 3013.2414 16247.5139 14451.4502 207.2343 -223455.5152 6080.4531 96.6787 0.0000 37871.2572 -145487.6863 217.6466 -183358.9435 -145221.0033 217.7126 -79.9984 -51.0145 745021.4685 25.0364 25.4300 PRESSURE: 97800 -110.834 -165.659 40.2992 -215.965 65.9069 -123.991 99.2447 -185.827 -213.912 GPRESSURE: 97800 -89.0672 -144.903 24.9123 -210.926 31.1136 -80.5031 105.222 -98.5987 -101.382 PRESSAVG: 97800 -56.9334 56.193 17.8005 -9.21046 -11.5062 105.076 72.8547 76.1991 63.8596 GPRESSAVG: 97800 -55.2201 59.8913 24.1066 -6.98062 -5.75952 101.669 76.445 87.6069 57.2131 TIMING: 97800 CPU: 582.606, 0.00570362/step Wall: 582.606, 0.00570362/step, 0 hours remaining, 244.433594 MB of memory in use. ENERGY: 97800 3016.5767 16170.9229 14425.1848 199.7350 -223379.6671 6158.5760 95.9106 0.0000 37839.2010 -145473.5601 217.4624 -183312.7611 -145203.1283 217.3624 -86.2798 -53.1117 745630.1739 -1.5267 -1.2555 TCL: Setting parameter langevintemp to 222 TCL: Setting parameter langevinpistontemp to 222 TCL: Running for 600 steps PRESSURE: 97800 -109.524 -164.258 41.6551 -214.563 65.5926 -123.618 100.6 -185.453 -215.181 GPRESSURE: 97800 -89.1408 -144.942 24.9205 -210.965 31.0775 -80.6552 105.23 -98.7504 -101.108 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 97800 3016.5767 16170.9229 14425.1848 199.7350 -223379.6678 6158.5760 95.9106 0.0000 37838.2256 -145474.5362 217.4568 -183312.7618 -145206.1487 217.4568 -86.3708 -53.0572 745630.1739 -86.3708 -53.0572 PRESSURE: 97840 -83.4745 -232.916 -265.579 -222.194 -65.8615 -21.4106 -240.407 -47.8571 137.699 GPRESSURE: 97840 -68.0217 -293.737 -163.801 -217.875 53.6167 -43.1877 -287.209 -96.5499 103.334 PRESSAVG: 97840 25.2751 -24.4207 -63.9088 -39.2624 1.61377 72.9684 -16.6344 24.4904 -39.0392 GPRESSAVG: 97840 22.3818 -33.9173 -69.2887 -38.0811 -0.435584 74.1441 -24.2819 8.71447 -34.8151 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 97840 CPU: 582.846, 0.00568085/step Wall: 582.846, 0.00568085/step, 0.000883688 hours remaining, 244.433594 MB of memory in use. ENERGY: 97840 3054.8166 16154.9835 14459.2850 185.5954 -223666.6365 6360.7915 92.6434 0.0000 37879.3075 -145479.2136 217.6929 -183358.5211 -145215.5342 218.2035 -3.8792 29.6429 745514.8140 -4.0501 -4.2896 PRESSURE: 97880 98.9866 -137.032 -14.0322 -98.9862 166.418 178.385 -17.5925 174.546 6.33497 GPRESSURE: 97880 149.573 -27.6137 -14.462 -199.306 198.47 161.092 -11.1033 161.294 15.8257 PRESSAVG: 97880 4.10395 -55.2129 8.00738 -26.8725 1.31335 20.5185 20.4656 3.67461 10.4569 GPRESSAVG: 97880 1.07341 -46.5007 3.92119 -24.1184 0.989144 17.2304 30.6771 12.6231 13.5517 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 97880 CPU: 583.073, 0.00567/step Wall: 583.073, 0.00567/step, 0.000819 hours remaining, 244.433594 MB of memory in use. ENERGY: 97880 3059.3876 16071.5454 14464.0156 189.2748 -223573.9270 6269.2193 96.2036 0.0000 37990.8786 -145433.4021 218.3341 -183424.2807 -145164.5949 217.8336 90.5800 121.2894 745373.2728 5.2914 5.2048 PRESSURE: 97920 55.3724 -43.4537 -132.98 38.6485 -211.603 -43.5047 -142.696 -13.6638 -40.6938 GPRESSURE: 97920 33.3786 -70.1594 -136.468 16.0334 -160.933 -67.6925 -86.2977 8.67163 20.0618 PRESSAVG: 97920 16.4722 -152.124 -23.2611 -89.0536 -113.811 95.725 -29.954 118.691 -17.1268 GPRESSAVG: 97920 22.9452 -154.835 -22.3202 -94.6691 -109.853 96.0352 -32.2519 114.701 -26.6631 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 97920 CPU: 583.3, 0.00567471/step Wall: 583.3, 0.00567471/step, 0.000756628 hours remaining, 244.433594 MB of memory in use. ENERGY: 97920 3023.0478 16173.5241 14450.0716 188.2772 -223261.0454 6190.7168 97.4848 0.0000 37824.4270 -145313.4961 217.3775 -183137.9231 -145048.1655 217.8177 -65.6413 -35.8309 745688.8588 -38.1553 -37.8570 PRESSURE: 97960 -29.3828 -175.877 -166.197 -95.6846 -341.738 45.4101 -173.026 85.8974 -265.291 GPRESSURE: 97960 40.008 -142.348 -171.235 39.9888 -348.029 135.907 -123.44 72.9422 -232.385 PRESSAVG: 97960 48.9689 -89.6704 -29.9953 -7.58941 -87.07 19.8845 -38.3965 55.443 41.3131 GPRESSAVG: 97960 49.9769 -80.5763 -33.2379 -8.2057 -90.4975 21.557 -44.3493 56.0352 43.904 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 97960 CPU: 583.527, 0.00568024/step Wall: 583.527, 0.00568024/step, 0.000694252 hours remaining, 244.433594 MB of memory in use. ENERGY: 97960 3038.8662 16085.1213 14480.5083 189.2984 -223556.7048 6173.1780 100.8272 0.0000 38253.3246 -145235.5808 219.8424 -183488.9055 -144950.1798 218.0852 -212.1374 -180.1353 745407.1617 1.0707 1.1278 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 98000 WRITING COORDINATES TO RESTART FILE AT STEP 98000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 98000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 98000 -75.1633 102.532 -11.2937 172.649 -171.399 62.1947 3.27243 132.339 150.196 GPRESSURE: 98000 -86.3203 7.28078 -26.0961 169.781 -134.95 112.761 -86.1338 56.547 225.558 PRESSAVG: 98000 84.2392 -79.9063 -133.797 -4.06425 -6.81007 60.0619 -133.677 101.982 -74.4497 GPRESSAVG: 98000 86.2761 -86.736 -128.589 3.38841 -11.4759 64.7223 -129.439 108.415 -71.8899 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 98000 CPU: 583.866, 0.00848149/step Wall: 583.866, 0.00848149/step, 0.000942388 hours remaining, 244.433594 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: 98000 3084.2633 16193.0195 14464.3372 206.2774 -223217.9705 6203.6300 93.8864 0.0000 37966.8269 -145005.7298 218.1959 -182972.5568 -144734.7838 218.5794 -32.1220 1.4293 746005.0621 0.9931 0.9701 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 98000 PRESSURE: 98040 276.916 -289.264 -71.6137 -238.038 83.0042 -122.019 -48.8784 -48.9712 255.611 GPRESSURE: 98040 334.83 -246.466 -56.8956 -245.158 153.335 -142.868 78.0707 123.577 220.491 PRESSAVG: 98040 13.7949 -75.1537 -22.946 -16.0873 -20.8681 -2.992 -6.64692 78.4532 36.9007 GPRESSAVG: 98040 10.3787 -78.478 -22.4607 -21.5674 -17.2529 -7.99226 -14.6664 78.1528 37.6315 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 98040 CPU: 584.094, 0.00568954/step Wall: 584.094, 0.00568953/step, 0.000568953 hours remaining, 244.433594 MB of memory in use. ENERGY: 98040 2949.7065 16255.7963 14460.8438 192.3200 -223353.6954 6301.2624 92.9231 0.0000 38105.3880 -144995.4553 218.9922 -183100.8433 -144723.0322 218.7103 205.1769 236.2188 745853.1894 9.9425 10.2524 PRESSURE: 98080 456.117 -12.2957 198.462 18.3407 505.006 -123.542 240.874 -102.12 412.923 GPRESSURE: 98080 522.456 15.0614 168.826 83.0591 542.304 -116.517 187.737 -106.883 406.458 PRESSAVG: 98080 -16.5553 -63.2722 -58.1908 -20.033 -16.7243 -51.9106 -18.7519 -6.66622 -11.8626 GPRESSAVG: 98080 -17.5785 -64.0298 -59.1612 -19.0186 -8.79103 -53.0686 -7.74537 -6.26064 -18.9159 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 98080 CPU: 584.324, 0.00575172/step Wall: 584.324, 0.00575173/step, 0.000511265 hours remaining, 244.433594 MB of memory in use. ENERGY: 98080 3039.5843 16126.9375 14436.8404 211.8594 -223362.7742 6354.8149 95.8432 0.0000 38119.6401 -144977.2545 219.0741 -183096.8945 -144699.3435 218.4362 458.0150 490.4058 745362.6200 -15.0474 -15.0951 PRESSURE: 98120 245.961 -237.087 -13.8599 -204.571 -200.735 -246.808 -5.20707 -230.436 8.36147 GPRESSURE: 98120 274.32 -211.377 -70.0678 -271.248 -86.9757 -189.927 -119.017 -177.901 -39.1404 PRESSAVG: 98120 -42.6798 -54.9381 -17.4789 -31.0905 53.8654 -67.5498 6.14123 -53.8883 22.1762 GPRESSAVG: 98120 -39.9173 -45.1506 -16.679 -41.1831 46.4998 -73.8238 -0.112137 -45.5358 27.8289 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 98120 CPU: 584.551, 0.00568192/step Wall: 584.551, 0.00568192/step, 0.000441927 hours remaining, 244.433594 MB of memory in use. ENERGY: 98120 2961.3603 16257.0675 14503.7788 185.8675 -223180.1591 6102.1920 91.2338 0.0000 38093.8926 -144984.7667 218.9261 -183078.6593 -144712.5271 218.5188 17.8625 49.4012 746310.8054 11.1206 11.4704 PRESSURE: 98160 -153.107 86.8848 -215.968 94.4877 199.219 174.273 -233.912 181.79 268.51 GPRESSURE: 98160 -88.4606 87.8155 -125.955 127.652 182.254 113.014 -220.436 189.041 304.793 PRESSAVG: 98160 -26.2856 -88.6114 -0.215406 -64.8406 9.96249 5.06856 -10.5978 18.6714 -44.5561 GPRESSAVG: 98160 -28.9222 -98.7011 0.250918 -50.8188 9.78661 6.24602 -5.13142 12.2071 -42.0063 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 98160 CPU: 584.776, 0.00563265/step Wall: 584.776, 0.00563265/step, 0.00037551 hours remaining, 244.433594 MB of memory in use. ENERGY: 98160 3022.6062 16204.3203 14441.2436 200.3281 -223224.6617 6093.0782 95.7243 0.0000 38252.0714 -144915.2896 219.8352 -183167.3610 -144643.7385 218.7780 104.8739 132.8622 745980.5434 -20.2931 -20.3806 PRESSURE: 98200 -27.9592 83.1844 219.253 118.117 -53.5146 246.242 162.561 275.213 124.588 GPRESSURE: 98200 34.2164 73.405 159.9 22.8405 37.3019 281.165 157.598 240.196 72.5953 PRESSAVG: 98200 15.0404 -5.68281 -48.4933 13.4905 63.3893 62.4572 -91.0024 81.6107 23.2951 GPRESSAVG: 98200 17.2131 -6.10945 -54.1454 12.5131 63.4904 76.7007 -91.9779 73.9397 21.1824 TIMING: 98200 CPU: 585.002, 0.00564192/step Wall: 585.002, 0.00564192/step, 0.00031344 hours remaining, 244.433594 MB of memory in use. ENERGY: 98200 3062.0223 16284.4783 14463.2120 189.4399 -223595.3197 6277.0264 97.8973 0.0000 38392.6252 -144828.6183 220.6429 -183221.2435 -144561.5863 219.6327 14.3714 48.0378 744976.6149 33.9083 33.9620 PRESSURE: 98240 119.892 -174.44 219.191 -135.209 464.794 97.6661 125.544 129.145 -135.351 GPRESSURE: 98240 97.6474 -90.5246 145.593 -79.4812 444.03 102.264 220.109 103.405 -2.37357 PRESSAVG: 98240 12.4519 -44.4983 114.953 -4.71723 32.324 101.667 40.9125 130.068 9.7686 GPRESSAVG: 98240 8.27824 -46.8426 111.575 -4.31047 34.9886 90.1291 42.3458 135.902 10.5988 TIMING: 98240 CPU: 585.229, 0.00568091/step Wall: 585.229, 0.0056809/step, 0.000252485 hours remaining, 244.433594 MB of memory in use. ENERGY: 98240 3027.8358 16236.4766 14443.6693 176.9005 -222988.7292 6042.5225 94.5260 0.0000 38161.1745 -144805.6240 219.3128 -182966.7985 -144542.0856 219.4484 149.7785 179.7679 745547.0496 18.1815 17.9552 PRESSURE: 98280 183.417 36.0401 -65.1427 64.0077 339.543 15.498 -171.47 40.9423 132.66 GPRESSURE: 98280 289.209 -111.708 -85.2242 -42.9899 359.316 48.3163 -211.353 101.098 95.1993 PRESSAVG: 98280 -39.8318 -56.0621 129.914 -20.6347 31.6318 14.2407 29.7419 43.3298 31.696 GPRESSAVG: 98280 -40.6187 -45.5662 126.941 -29.6308 29.4347 24.7197 31.607 48.5461 35.3696 TIMING: 98280 CPU: 585.457, 0.00570681/step Wall: 585.457, 0.00570681/step, 0.000190227 hours remaining, 244.433594 MB of memory in use. ENERGY: 98280 2973.8128 16281.0799 14420.9065 202.3947 -222942.4668 6169.4574 91.8504 0.0000 38052.6162 -144750.3490 218.6889 -182802.9651 -144480.5140 219.0992 218.5403 247.9081 745836.3298 7.8320 8.0618 PRESSURE: 98320 -3.35095 -78.3884 7.5761 -53.8052 286.646 -262.522 -31.1577 -249.209 400.589 GPRESSURE: 98320 19.4547 -164.559 117.684 -32.1846 336.081 -236.062 13.7892 -268.062 409.638 PRESSAVG: 98320 -66.4175 -135.536 66.2388 -108.457 -66.5502 -54.2655 -9.9085 -41.7703 -9.33935 GPRESSAVG: 98320 -64.88 -148.682 72.8852 -99.6635 -66.7576 -61.4343 -17.2337 -47.4738 -11.1348 TIMING: 98320 CPU: 585.686, 0.00570543/step Wall: 585.686, 0.00570542/step, 0.000126787 hours remaining, 244.433594 MB of memory in use. ENERGY: 98320 3015.1820 16300.4916 14441.1674 191.1945 -223271.7673 6273.7441 93.0964 0.0000 38222.9747 -144733.9166 219.6680 -182956.8913 -144469.9358 219.0095 227.9613 255.0579 745557.9705 -47.4357 -47.5908 PRESSURE: 98360 -110.581 10.9237 183.85 -28.96 289.215 -196.838 242.334 -227.079 35.3947 GPRESSURE: 98360 -74.61 -107.861 171.339 -136.712 306.893 -172.691 231.68 -257.787 79.2385 PRESSAVG: 98360 -126.042 -33.0264 41.8387 -39.0962 96.2938 -9.77843 56.3135 -34.8795 -5.62316 GPRESSAVG: 98360 -128.098 -18.5308 41.8859 -43.4506 96.8842 -3.3313 57.1836 -31.1624 -4.20102 TIMING: 98360 CPU: 585.912, 0.00566291/step Wall: 585.912, 0.00566291/step, 6.29212e-05 hours remaining, 244.433594 MB of memory in use. ENERGY: 98360 3008.4900 16249.2948 14470.1462 202.4890 -222868.8708 6052.2590 99.6628 0.0000 38112.6811 -144673.8481 219.0341 -182786.5292 -144406.2990 219.2433 71.3429 103.8406 745990.0078 -11.7903 -11.8049 PRESSURE: 98400 1.28527 147.393 -172.801 74.5911 148.109 70.3461 -119.929 50.8018 45.5172 GPRESSURE: 98400 66.7609 161.743 -108.664 166.796 110.778 22.6225 -24.7609 118.63 102.172 PRESSAVG: 98400 -68.0128 47.4171 32.0224 -7.52388 40.2487 -52.7619 87.2752 -73.4643 19.8277 GPRESSAVG: 98400 -65.9103 40.7496 39.208 -1.57601 39.3507 -55.9379 90.0451 -83.7966 17.7434 TIMING: 98400 CPU: 586.139, 0.00567336/step Wall: 586.139, 0.00567336/step, 0 hours remaining, 244.433594 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: 98400 2959.4076 16289.5946 14489.3201 180.2590 -222860.2479 6168.5099 100.3085 0.0000 37984.0613 -144688.7868 218.2949 -182672.8481 -144416.1963 218.7515 64.9704 93.2370 744864.7086 -2.6455 -2.9387 TCL: Setting parameter langevintemp to 223 TCL: Setting parameter langevinpistontemp to 223 TCL: Running for 600 steps PRESSURE: 98400 1.22134 148.428 -173.113 75.6259 150.882 70.9366 -120.241 51.3924 42.3633 GPRESSURE: 98400 66.6015 162.022 -108.752 167.075 111.013 22.8976 -24.8493 118.905 102.275 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 98400 2959.4076 16289.5946 14489.3201 180.2590 -222860.2482 6168.5099 100.3085 0.0000 37983.0996 -144689.7488 218.2894 -182672.8484 -144419.4837 218.2894 64.8221 93.2964 744864.7086 64.8221 93.2964 PRESSURE: 98440 -111.078 -78.1818 7.71911 -128.231 -76.3415 -75.3003 68.4495 -120.391 -1.55109 GPRESSURE: 98440 -76.9638 -57.5312 47.0959 -166.643 -38.9806 -98.8808 40.0589 -4.1301 16.8293 PRESSAVG: 98440 92.3704 -5.38967 2.93917 -68.3247 108.814 -36.9653 58.7018 -78.4565 24.761 GPRESSAVG: 98440 95.9281 2.21621 -0.693205 -78.8194 110.94 -32.2638 55.0789 -68.6227 20.0457 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 98440 CPU: 586.378, 0.00566166/step Wall: 586.378, 0.00566166/step, 0.000880702 hours remaining, 244.433594 MB of memory in use. ENERGY: 98440 2991.1595 16230.9930 14417.9544 192.7850 -222845.4744 6001.2129 98.1021 0.0000 38209.6541 -144703.6134 219.5914 -182913.2675 -144436.4932 219.4156 -62.9901 -33.0383 744675.8101 75.3151 75.6379 PRESSURE: 98480 160.893 16.1852 32.9861 -12.6532 -104.47 -128.204 78.2488 -141.918 -290.032 GPRESSURE: 98480 140.73 -14.3541 37.4566 22.8464 -48.8853 -155.675 64.4096 -166.141 -238.144 PRESSAVG: 98480 -99.1041 -41.0146 -60.8293 -85.2979 7.77635 12.9057 -0.972755 -22.9341 56.4296 GPRESSAVG: 98480 -108.443 -48.4554 -62.6236 -79.4617 14.3887 5.08043 -7.76825 -27.2436 60.4941 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 98480 CPU: 586.606, 0.00569704/step Wall: 586.606, 0.00569704/step, 0.000822905 hours remaining, 244.433594 MB of memory in use. ENERGY: 98480 3011.6860 16282.3421 14489.9419 191.9491 -223081.1693 6161.1303 95.6422 0.0000 38186.5884 -144661.8892 219.4588 -182848.4777 -144390.9380 219.1448 -77.8694 -48.7664 744949.2428 -11.6327 -11.1868 PRESSURE: 98520 -148.334 -33.8212 21.651 -16.2202 130.11 152.646 61.4507 136.674 254.846 GPRESSURE: 98520 -109.435 29.6435 115.846 -25.8277 161.31 197.902 112.466 118.873 287.232 PRESSAVG: 98520 43.5027 -32.863 -55.656 -32.5201 29.6704 18.1825 -10.1502 8.04592 -33.1915 GPRESSAVG: 98520 51.2796 -26.9483 -42.2086 -34.4581 22.2202 21.0885 -14.3951 11.8368 -32.5376 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 98520 CPU: 586.833, 0.0056928/step Wall: 586.833, 0.00569281/step, 0.000759041 hours remaining, 244.433594 MB of memory in use. ENERGY: 98520 3050.2688 16154.7756 14488.6822 208.6785 -223124.0063 6257.6179 97.5606 0.0000 38285.2739 -144581.1487 220.0260 -182866.4226 -144306.3798 219.4402 78.8743 113.0354 745978.2774 13.3272 13.6541 PRESSURE: 98560 -76.3534 -57.7873 54.7686 2.88544 127.224 114.685 93.7809 127.946 69.474 GPRESSURE: 98560 -34.0488 -97.3558 9.05435 -54.6605 117.585 159.161 80.0713 228.19 130.851 PRESSAVG: 98560 -41.7137 15.9056 21.3377 52.7467 80.1272 124.081 53.8004 123.349 1.87335 GPRESSAVG: 98560 -41.2406 6.45307 4.00758 47.3335 79.4229 121.074 66.2445 121.255 1.25184 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 98560 CPU: 587.062, 0.00571941/step Wall: 587.062, 0.00571941/step, 0.000699039 hours remaining, 244.433594 MB of memory in use. ENERGY: 98560 3039.7826 16286.8078 14387.2095 185.0972 -222944.3288 6128.7092 94.5057 0.0000 38288.7641 -144533.4528 220.0461 -182822.2169 -144265.9892 219.7272 40.1148 71.4623 745873.2827 13.4289 13.1447 PRESSURE: 98600 374.473 -196.5 -255.204 -135.903 111.137 9.19848 -195.046 28.4092 18.9692 GPRESSURE: 98600 347.54 -184.885 -165.707 -69.8093 133.431 -13.0749 -158.047 72.1579 122.544 PRESSAVG: 98600 -106.268 -102.192 -80.3326 -33.5829 68.9383 79.4238 -29.0152 97.8888 -2.79385 GPRESSAVG: 98600 -104.088 -100.906 -79.445 -34.0368 69.6921 79.1803 -22.2913 96.7213 -5.60295 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 98600 CPU: 587.289, 0.0056693/step Wall: 587.289, 0.0056693/step, 0.000629923 hours remaining, 244.433594 MB of memory in use. ENERGY: 98600 3084.0993 16346.0832 14438.3872 179.6654 -222826.4150 6047.5598 100.2413 0.0000 38126.8397 -144503.5392 219.1155 -182630.3789 -144241.4225 219.6269 168.1932 201.1715 746533.4459 -13.3745 -13.3330 PRESSURE: 98640 -112.708 93.6054 33.5731 114.858 66.9204 131.724 126.94 184.441 90.6995 GPRESSURE: 98640 -50.876 81.5479 -0.0406395 57.2998 100.546 131.344 35.6422 158.001 95.1624 PRESSAVG: 98640 -39.117 -61.4499 -49.2643 -18.6758 30.4441 7.9055 25.8734 41.9789 6.83192 GPRESSAVG: 98640 -40.5238 -67.6118 -46.1318 -3.78158 31.9819 7.95013 20.8008 46.8987 8.35464 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 98640 CPU: 587.515, 0.00565146/step Wall: 587.515, 0.00565146/step, 0.000565146 hours remaining, 244.433594 MB of memory in use. ENERGY: 98640 3058.5654 16340.1262 14397.4912 199.7006 -222793.1853 5939.8084 88.9401 0.0000 38316.9961 -144451.5573 220.2083 -182768.5534 -144178.3997 219.6568 14.9707 48.2774 746684.8912 -0.6137 -0.0624 PRESSURE: 98680 197.458 -176.851 -113.533 -148.805 124.796 -216.367 -28.2226 -132.901 270.611 GPRESSURE: 98680 203.107 -196.949 -83.2526 -219.911 204.704 -253.918 -49.0613 44.1268 275.521 PRESSAVG: 98680 -17.0858 -88.2873 -78.7773 -62.4626 -11.7722 -54.4861 11.1149 29.958 28.145 GPRESSAVG: 98680 -19.5416 -77.6149 -83.7324 -74.735 -10.7806 -51.3654 18.3276 30.7943 28.8895 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 98680 CPU: 587.742, 0.00566726/step Wall: 587.742, 0.00566726/step, 0.000503757 hours remaining, 244.433594 MB of memory in use. ENERGY: 98680 3090.8395 16292.6601 14522.9162 187.4507 -222990.6447 6159.3470 86.1791 0.0000 38125.3400 -144525.9122 219.1069 -182651.2522 -144261.6442 219.5077 197.6217 227.7775 746026.6540 -0.2376 -0.4776 PRESSURE: 98720 375.908 -94.7352 116.26 -86.1979 397.762 -158.158 231.012 -87.5255 250.445 GPRESSURE: 98720 460.526 -154.256 121.015 -7.58132 419.27 -142.303 183.794 -129.876 235.242 PRESSAVG: 98720 -78.6375 -86.5197 -61.6175 -66.3409 100.127 -5.66854 44.2618 62.5402 -42.7983 GPRESSAVG: 98720 -73.4357 -84.6471 -56.5734 -72.8707 97.1063 2.67437 29.2003 51.0971 -45.7199 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 98720 CPU: 587.968, 0.00566094/step Wall: 587.968, 0.00566093/step, 0.000440295 hours remaining, 244.433594 MB of memory in use. ENERGY: 98720 2999.6267 16371.1341 14435.6398 189.4559 -223284.6466 6384.1943 96.2140 0.0000 38318.8962 -144489.4857 220.2192 -182808.3818 -144217.5327 219.5003 341.3714 371.6793 744973.1355 -7.1030 -7.3498 PRESSURE: 98760 10.479 -61.8675 -205.456 -91.6041 10.5618 -277.235 -138.142 -204.893 265.496 GPRESSURE: 98760 43.3173 -26.3804 -198.331 -100.723 30.3495 -219.971 -128.874 -279.61 298.053 PRESSAVG: 98760 -118.173 -135.691 -86.2555 -149.085 152.93 -186.961 10.1595 -102.993 -33.1031 GPRESSAVG: 98760 -122.84 -142.857 -90.0083 -136.308 154.443 -191.476 12.5669 -98.6229 -29.8805 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 98760 CPU: 588.195, 0.00566046/step Wall: 588.195, 0.00566047/step, 0.000377365 hours remaining, 244.433594 MB of memory in use. ENERGY: 98760 3050.5716 16348.1918 14528.7142 200.2860 -223020.3652 6272.3324 106.7472 0.0000 38101.0324 -144412.4896 218.9672 -182513.5221 -144143.4995 219.4415 95.5122 123.9066 745565.3287 0.5514 0.5742 PRESSURE: 98800 -187.407 85.6347 32.1395 36.4266 239.433 -296.355 51.8255 -225.306 -8.52401 GPRESSURE: 98800 -197.319 51.3184 45.3257 43.6036 318.89 -306.153 47.5614 -139.652 17.1486 PRESSAVG: 98800 -82.9143 14.1098 -99.1743 -28.8383 50.89 -177.621 -57.4746 -106.979 -33.4936 GPRESSAVG: 98800 -83.47 24.0671 -93.1877 -32.4783 50.2438 -181.801 -56.9685 -103.192 -32.2045 TIMING: 98800 CPU: 588.422, 0.00567184/step Wall: 588.422, 0.00567184/step, 0.000315102 hours remaining, 244.433594 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: 98800 3094.0087 16255.6567 14527.7725 184.2767 -223115.7323 6260.5790 90.7919 0.0000 38273.9886 -144428.6583 219.9611 -182702.6469 -144162.0718 219.7540 14.5005 46.2399 746218.3389 -21.8393 -21.8102 PRESSURE: 98840 -64.7143 112.52 44.9039 56.3147 135.02 142.765 76.7229 229.972 -361.03 GPRESSURE: 98840 -52.4543 32.4263 2.62627 -18.0977 114.559 144.216 36.3632 235.277 -289.762 PRESSAVG: 98840 -168.744 59.9036 -7.88999 8.08689 207.839 -138.117 19.8146 -56.5274 -3.1503 GPRESSAVG: 98840 -167.031 54.5156 -6.91876 -0.151064 206.975 -136.14 13.4667 -63.1017 -4.3671 TIMING: 98840 CPU: 588.65, 0.00572345/step Wall: 588.65, 0.00572345/step, 0.000254376 hours remaining, 244.433594 MB of memory in use. ENERGY: 98840 3059.9417 16276.6967 14467.1782 202.4936 -222910.3160 6109.5097 88.8587 0.0000 38258.7866 -144446.8508 219.8738 -182705.6374 -144176.2283 220.1657 -96.9083 -75.8855 746681.6964 11.9819 11.8588 PRESSURE: 98880 -192.243 -105.621 -240.678 -130.514 -326.898 88.1824 -173.161 138.175 -134.763 GPRESSURE: 98880 -197.78 -145.235 -156.613 -17.9893 -234.466 71.7452 -263.942 115.575 -130.957 PRESSAVG: 98880 -112.534 51.0842 -8.26591 8.91165 65.6741 -5.14533 46.1764 71.9454 -54.6775 GPRESSAVG: 98880 -110.44 56.0682 -9.4228 16.1932 64.2096 -10.1717 53.3828 78.3508 -55.1536 TIMING: 98880 CPU: 588.877, 0.00565581/step Wall: 588.877, 0.00565582/step, 0.000188527 hours remaining, 244.433594 MB of memory in use. ENERGY: 98880 3083.0225 16169.4237 14479.6286 211.9092 -222732.3044 5935.5958 86.5267 0.0000 38332.6283 -144433.5697 220.2981 -182766.1979 -144164.6152 219.8042 -217.9681 -187.7344 747507.4294 -33.8460 -33.7945 PRESSURE: 98920 55.2364 -113.583 -63.5178 -85.8063 324.233 -97.2047 -19.4742 -59.2859 -91.7434 GPRESSURE: 98920 55.3466 -190.673 -33.6169 -43.0205 341.704 -114.444 -29.5285 -77.6138 -30.9064 PRESSAVG: 98920 -3.0103 -85.6298 -119.205 -85.901 -12.9194 -70.0981 -57.8702 -30.9188 47.6766 GPRESSAVG: 98920 -6.96367 -95.6725 -120.728 -86.5684 -14.348 -68.9744 -55.9336 -28.1191 51.6999 TIMING: 98920 CPU: 589.106, 0.00572046/step Wall: 589.106, 0.00572046/step, 0.000127121 hours remaining, 244.433594 MB of memory in use. ENERGY: 98920 3018.6104 16329.1671 14468.7444 194.0386 -223137.1835 6464.8653 90.5306 0.0000 38155.6735 -144415.5536 219.2812 -182571.2271 -144140.6515 219.7615 95.9085 122.0479 746051.3034 10.5823 10.1294 PRESSURE: 98960 181.283 90.8065 -143.982 152.152 157.112 -84.3328 -213.428 -130.574 -286.847 GPRESSURE: 98960 211.776 59.0214 -132.431 97.7674 210.562 -111.418 -163.591 28.4183 -271.199 PRESSAVG: 98960 7.22247 -61.1423 46.3498 -7.42491 29.4334 90.3318 29.6051 70.7448 -1.90952 GPRESSAVG: 98960 10.9684 -56.698 48.1095 -9.61708 33.5501 90.4249 23.0909 69.2642 -9.01238 TIMING: 98960 CPU: 589.333, 0.00569683/step Wall: 589.333, 0.00569683/step, 6.32981e-05 hours remaining, 244.433594 MB of memory in use. ENERGY: 98960 3059.0337 16290.0021 14472.4730 195.2731 -222976.2827 6257.7873 94.1653 0.0000 38250.7227 -144356.8254 219.8274 -182607.5481 -144093.0229 219.8653 17.1827 50.3795 746602.1254 11.5821 11.8354 PRESSURE: 99000 17.6484 61.4508 227.648 115.264 -117.294 127.21 106.288 45.0692 -205.385 GPRESSURE: 99000 -18.0803 160.434 200.962 43.0845 -48.4621 88.2091 48.3202 70.984 -161.793 PRESSAVG: 99000 33.5605 -61.6675 42.357 -5.21942 21.0354 -50.48 -52.9405 -117.669 29.5549 GPRESSAVG: 99000 28.7748 -58.2184 32.4427 -4.54818 21.9724 -51.5184 -44.6453 -118.279 32.8631 TIMING: 99000 CPU: 589.562, 0.00572618/step Wall: 589.562, 0.00572618/step, 0 hours remaining, 244.433594 MB of memory in use. ENERGY: 99000 3088.2966 16229.6319 14452.9197 190.0946 -222922.4440 6178.2455 100.6791 0.0000 38341.7378 -144340.8388 220.3505 -182682.5766 -144066.7421 220.0693 -101.6768 -76.1116 747063.0598 28.0503 27.8701 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 99000 WRITING COORDINATES TO RESTART FILE AT STEP 99000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 99000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 224 TCL: Setting parameter langevinpistontemp to 224 TCL: Running for 600 steps PRESSURE: 99000 19.68 58.7582 225.759 112.571 -119.181 130.509 104.399 48.3682 -204.044 GPRESSURE: 99000 -17.4104 160.43 200.958 43.0806 -48.0631 88.2745 48.316 71.0493 -161.945 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 99000 3088.2966 16229.6319 14452.9197 190.0946 -222922.4449 6178.2456 100.6791 0.0000 38340.7691 -144341.8083 220.3449 -182682.5774 -144072.3663 220.3449 -101.1815 -75.8061 747063.0598 -101.1815 -75.8061 PRESSURE: 99040 -9.17466 28.7457 82.0954 63.858 20.5286 249.759 40.1589 160.536 -171.568 GPRESSURE: 99040 60.8013 68.9388 96.0232 146.352 10.1724 273.959 -98.9776 23.7204 -140.482 PRESSAVG: 99040 -94.1424 -45.3875 153.045 1.45095 82.3836 158.801 64.1577 64.8869 9.64809 GPRESSAVG: 99040 -92.4423 -46.9686 160.511 5.89184 79.4352 160.981 64.1981 64.3352 10.913 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99040 CPU: 589.92, 0.00563833/step Wall: 589.92, 0.00563833/step, 0.000877074 hours remaining, 244.433594 MB of memory in use. ENERGY: 99040 3054.9415 16306.0780 14470.6326 193.7385 -222836.0435 6114.7400 101.3278 0.0000 38261.9430 -144332.6421 219.8919 -182594.5851 -144059.7471 219.9873 -53.4046 -23.1694 747308.9240 -0.7036 -0.6980 PRESSURE: 99080 30.2274 120.092 259.282 104.805 -190.621 51.109 280.138 -1.02236 85.7942 GPRESSURE: 99080 11.2378 129.909 251.356 13.1581 -76.68 33.0561 193.914 38.3788 83.3837 PRESSAVG: 99080 -7.17061 133.843 23.0765 141.635 -30.3388 113.408 12.7165 30.6967 -50.9402 GPRESSAVG: 99080 -5.32116 129.365 20.0078 142.368 -26.0899 116.153 14.3143 27.127 -55.3655 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99080 CPU: 590.147, 0.00568661/step Wall: 590.147, 0.00568661/step, 0.000821399 hours remaining, 244.433594 MB of memory in use. ENERGY: 99080 3073.7387 16352.5947 14451.9262 198.7998 -223061.8530 6245.1032 95.8711 0.0000 38367.7918 -144276.0273 220.5002 -182643.8191 -144006.1399 219.9794 -24.8664 5.9805 746983.3729 -29.4832 -28.9255 PRESSURE: 99120 -208.143 50.0358 -145.679 39.9819 -85.3308 254.029 -118.509 289.412 149.838 GPRESSURE: 99120 -104.458 10.1074 -125.077 125.847 -70.6973 293.827 -128.051 243.002 120.011 PRESSAVG: 99120 -27.8209 76.7265 6.01517 62.9671 62.0977 47.953 34.8124 45.1379 4.88504 GPRESSAVG: 99120 -29.6163 77.3386 8.551 58.5412 62.259 49.2888 28.0527 36.2582 5.71206 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99120 CPU: 590.375, 0.00568573/step Wall: 590.375, 0.00568573/step, 0.000758098 hours remaining, 244.433594 MB of memory in use. ENERGY: 99120 3033.7339 16241.9492 14444.0148 175.8308 -223045.8171 6232.2988 95.8104 0.0000 38518.8888 -144303.2904 221.3686 -182822.1792 -144026.6881 220.4996 -47.8785 -18.3817 747207.4159 13.0539 12.7849 PRESSURE: 99160 57.3516 178.506 131.843 163.332 115.312 -109.625 145.112 -40.5675 -124.654 GPRESSURE: 99160 -7.20325 118.969 159.43 78.7207 200.152 -114.005 11.225 -32.2315 -48.9253 PRESSAVG: 99160 16.8926 101.886 -3.69923 84.7105 61.1232 24.6874 12.4379 82.4355 -63.0156 GPRESSAVG: 99160 19.4154 102.686 -0.228659 92.2836 57.606 21.6636 17.6477 91.4671 -60.985 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99160 CPU: 590.604, 0.00572143/step Wall: 590.604, 0.00572143/step, 0.000699286 hours remaining, 244.433594 MB of memory in use. ENERGY: 99160 3078.9435 16216.2069 14401.4094 189.4887 -222773.5003 6245.2995 96.3529 0.0000 38289.1504 -144256.6490 220.0483 -182545.7993 -143988.0529 220.5096 16.0032 48.0078 746605.5046 5.0001 5.3455 PRESSURE: 99200 -6.25873 -65.4776 -150.011 -75.9358 252.233 -59.3409 -101.153 -47.1477 -117.659 GPRESSURE: 99200 62.9278 -28.6657 -171.71 -21.8467 238.095 -40.2928 -55.7522 3.14265 -91.2011 PRESSAVG: 99200 -3.15117 22.6417 -49.3337 11.6621 70.3506 -41.7621 -15.2301 -5.68322 90.4882 GPRESSAVG: 99200 -6.57955 26.2455 -52.9908 4.27101 75.1436 -43.8469 -20.437 -6.12709 89.0569 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99200 CPU: 590.831, 0.00569157/step Wall: 590.831, 0.00569157/step, 0.000632397 hours remaining, 244.433594 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: 99200 3117.0000 16290.9477 14466.5096 195.2273 -223118.8083 6379.3076 97.0837 0.0000 38390.3517 -144182.3807 220.6299 -182572.7324 -143915.3497 220.1553 42.7718 69.9405 746486.7446 52.5625 52.5403 PRESSURE: 99240 -6.23833 -108.857 125.46 -124.259 -128.734 -74.1921 136.714 -110.901 139.412 GPRESSURE: 99240 -44.5943 -124.296 92.3533 -79.4369 -5.32128 -20.3718 119.434 -41.0071 155.991 PRESSAVG: 99240 -56.5085 6.25818 -45.7576 -6.76078 110.32 62.5563 -12.3532 37.9383 15.4711 GPRESSAVG: 99240 -56.6406 4.28966 -45.1918 5.49858 105.996 65.3046 -4.95559 38.912 20.4066 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99240 CPU: 591.06, 0.00570975/step Wall: 591.06, 0.00570975/step, 0.000570975 hours remaining, 244.433594 MB of memory in use. ENERGY: 99240 3061.6090 16303.1614 14445.9919 193.8852 -222927.4126 6310.3017 90.6512 0.0000 38266.4786 -144255.3337 219.9180 -182521.8123 -143985.3944 220.3731 1.4798 35.3584 746424.1938 23.0941 23.2541 PRESSURE: 99280 -187.415 15.1825 37.9299 7.84714 199.881 -6.19529 15.7589 -25.059 68.7279 GPRESSURE: 99280 -142.302 -90.3055 86.181 23.9027 215.086 -63.2584 -11.014 3.2594 108.812 PRESSAVG: 99280 -20.0436 45.3245 79.6224 31.864 70.095 -6.24476 65.8985 -29.8867 -19.582 GPRESSAVG: 99280 -16.2052 40.42 82.1101 15.4912 67.9107 -5.14526 61.6044 -23.532 -21.0435 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99280 CPU: 591.288, 0.0057008/step Wall: 591.288, 0.00570081/step, 0.000506738 hours remaining, 244.433594 MB of memory in use. ENERGY: 99280 3075.9902 16182.4982 14440.2590 194.1426 -222742.4389 6100.4289 92.3452 0.0000 38461.7735 -144195.0013 221.0403 -182656.7747 -143927.1549 220.6598 27.0645 60.5320 746865.8871 10.1564 10.2207 PRESSURE: 99320 -9.11342 -97.2599 18.4218 -102.89 -143.143 63.4784 12.7479 46.3426 -148.696 GPRESSURE: 99320 46.8591 -28.6036 -8.71276 -74.9696 -64.2058 65.806 11.8977 72.9523 -182.45 PRESSAVG: 99320 22.2136 -4.97692 60.9424 -12.3845 58.5842 24.4289 53.7347 10.7352 -35.2458 GPRESSAVG: 99320 21.5499 3.48534 53.7447 2.36484 63.1286 27.5225 53.6729 0.749408 -38.8616 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99320 CPU: 591.514, 0.0056582/step Wall: 591.514, 0.0056582/step, 0.000440082 hours remaining, 244.433594 MB of memory in use. ENERGY: 99320 3073.0217 16330.1511 14451.1679 211.2597 -222850.4110 6116.6314 87.0953 0.0000 38435.6985 -144145.3854 220.8905 -182581.0839 -143874.5029 221.0020 -100.3173 -66.5990 747014.7914 15.1840 15.2723 PRESSURE: 99360 -129.814 -41.7301 45.2013 -44.0115 488.478 198.73 34.2755 168.312 157.952 GPRESSURE: 99360 -19.7367 -78.9877 44.6418 -126.474 389.811 196.027 19.6314 90.1841 235.374 PRESSAVG: 99360 -109.407 -56.3115 17.8716 -56.6575 87.1573 47.9796 9.64542 20.0446 -25.4749 GPRESSAVG: 99360 -110.941 -70.2653 20.0597 -62.3666 85.3162 43.6694 13.2596 15.4403 -22.5132 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99360 CPU: 591.742, 0.00569384/step Wall: 591.742, 0.00569384/step, 0.000379589 hours remaining, 244.433594 MB of memory in use. ENERGY: 99360 3091.8524 16292.2269 14449.0069 177.1396 -223030.7479 6487.3027 96.8466 0.0000 38252.1454 -144184.2272 219.8356 -182436.3727 -143915.6423 220.5857 172.2051 201.8160 746151.7122 -15.9083 -16.0460 PRESSURE: 99400 27.8631 -25.9798 81.919 -47.6142 208.562 65.7448 99.9847 -3.40147 22.5352 GPRESSURE: 99400 47.0111 51.383 81.254 -0.0211545 263.791 36.746 122.507 -5.58591 36.1652 PRESSAVG: 99400 -33.9874 -49.5866 56.4894 -63.1153 162.143 44.5911 51.8128 -1.26412 32.4972 GPRESSAVG: 99400 -26.5636 -36.7196 56.8625 -66.9638 160.027 37.1032 52.8298 10.0621 27.3616 TIMING: 99400 CPU: 591.974, 0.00580108/step Wall: 591.974, 0.00580108/step, 0.000322282 hours remaining, 244.433594 MB of memory in use. ENERGY: 99400 3015.2559 16344.6527 14395.7730 188.9849 -222997.6226 6411.5400 95.9976 0.0000 38448.8019 -144096.6166 220.9658 -182545.4185 -143822.3575 220.2015 86.3202 115.6557 746054.6856 53.5511 53.6084 PRESSURE: 99440 -161.335 -196.13 49.4444 -167.189 -92.2843 -202.257 57.8645 -286.422 34.0516 GPRESSURE: 99440 -88.6578 -172.81 68.481 -236.249 -109.156 -130.418 3.79196 -249.567 82.9281 PRESSAVG: 99440 -48.8117 -92.059 66.8601 -93.2157 72.5316 -3.47484 80.34 -84.2521 -33.7904 GPRESSAVG: 99440 -58.8745 -99.6832 67.9799 -90.4192 72.6448 5.99847 78.5636 -92.655 -24.404 TIMING: 99440 CPU: 592.203, 0.00573402/step Wall: 592.203, 0.00573402/step, 0.000254846 hours remaining, 244.476562 MB of memory in use. ENERGY: 99440 3149.0820 16311.1240 14433.9782 195.7760 -222619.1911 6120.4746 96.5594 0.0000 38417.3390 -143894.8580 220.7850 -182312.1969 -143629.4630 221.0839 -73.1892 -38.2952 745944.4528 -3.3568 -3.5446 PRESSURE: 99480 -292.109 -198.556 39.4925 -158.316 -273.921 271.542 82.7759 240.063 -83.9783 GPRESSURE: 99480 -184.624 -102.78 51.4568 -112.218 -220.843 286.039 41.8625 243.208 -143.217 PRESSAVG: 99480 22.0373 -168.199 68.0237 -128.201 -25.5922 24.0535 90.5168 -41.2306 28.1986 GPRESSAVG: 99480 23.7969 -164.522 72.197 -117.009 -21.162 27.3613 81.7236 -40.1894 21.8345 TIMING: 99480 CPU: 592.433, 0.00574632/step Wall: 592.433, 0.00574632/step, 0.000191544 hours remaining, 244.476562 MB of memory in use. ENERGY: 99480 3120.5560 16337.5883 14454.6222 191.0458 -222374.7099 6034.4364 90.1292 0.0000 38307.4754 -143838.8567 220.1536 -182146.3320 -143558.9181 221.3471 -216.6695 -182.8946 746125.6490 8.2146 8.1565 PRESSURE: 99520 -254.986 35.029 -126.026 50.6598 51.2802 -204.75 -22.6223 -282.73 -122.169 GPRESSURE: 99520 -163.538 -33.0431 -115.51 13.8336 43.2776 -238.835 -30.0745 -258.924 -111.299 PRESSAVG: 99520 -125.334 9.95973 -75.6434 43.6442 113.706 -42.9182 -0.530739 -96.3852 -15.2893 GPRESSAVG: 99520 -119.672 17.5924 -77.8873 27.9219 107.429 -48.5749 15.1589 -81.9158 -13.7449 TIMING: 99520 CPU: 592.659, 0.00563955/step Wall: 592.659, 0.00563955/step, 0.000125323 hours remaining, 244.476562 MB of memory in use. ENERGY: 99520 3066.6977 16308.6252 14503.5097 184.7482 -222437.8690 6023.4374 99.7112 0.0000 38354.6841 -143896.4555 220.4249 -182251.1396 -143627.2321 221.2692 -108.6247 -77.1866 746309.9208 -8.9724 -8.6627 PRESSURE: 99560 97.4462 -198.544 -295.787 -221.501 -73.235 -52.3722 -164.722 -76.6147 -292.202 GPRESSURE: 99560 66.5104 -140.856 -322.923 -151.572 36.5077 -69.6137 -199.559 -128.421 -288.973 PRESSAVG: 99560 -54.8586 -41.16 -131.636 -47.7788 62.2869 -47.8221 -10.249 -96.3334 -6.98248 GPRESSAVG: 99560 -60.9316 -44.7411 -135.569 -40.8996 71.7441 -54.8222 -22.3008 -107.014 -10.2095 TIMING: 99560 CPU: 592.887, 0.00571565/step Wall: 592.887, 0.00571564/step, 6.35072e-05 hours remaining, 244.476562 MB of memory in use. ENERGY: 99560 3163.0650 16442.2043 14510.1043 202.6305 -222843.9623 6052.2276 98.3390 0.0000 38538.4737 -143836.9177 221.4811 -182375.3915 -143562.5315 221.3771 -89.3302 -61.9851 745823.9751 0.1486 0.2010 PRESSURE: 99600 -72.9999 216.088 -112.569 232.173 -219.957 -231.058 -28.4701 -204.724 139.866 GPRESSURE: 99600 -44.2274 244.352 -95.2882 52.9748 -168.929 -267.556 -41.788 -126.722 158.788 PRESSAVG: 99600 -31.5115 141.909 -198.307 131.618 -83.1637 -59.6752 -85.6694 -61.598 -60.7182 GPRESSAVG: 99600 -29.5534 131.553 -193.378 126.764 -83.7486 -55.9917 -90.5706 -55.9331 -61.8501 TIMING: 99600 CPU: 593.115, 0.00569914/step Wall: 593.115, 0.00569914/step, 0 hours remaining, 244.476562 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: 99600 3131.4226 16365.5227 14471.1837 196.0889 -222714.3323 6102.4591 95.8754 0.0000 38554.6999 -143797.0800 221.5744 -182351.7799 -143526.7974 221.4878 -51.0302 -18.1231 746690.4447 -58.4645 -58.3840 TCL: Setting parameter langevintemp to 225 TCL: Setting parameter langevinpistontemp to 225 TCL: Running for 600 steps PRESSURE: 99600 -75.7978 214.788 -114.231 230.874 -220.818 -226.59 -30.1316 -200.257 142.507 GPRESSURE: 99600 -44.3006 244.417 -95.3098 53.0391 -169.265 -267.677 -41.8096 -126.842 159.391 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 99600 3131.4226 16365.5227 14471.1837 196.0889 -222714.3321 6102.4591 95.8754 0.0000 38553.7047 -143798.0750 221.5687 -182351.7797 -143528.8686 221.5687 -51.3697 -18.0584 746690.4447 -51.3697 -18.0584 PRESSURE: 99640 -201.021 48.6199 -38.1551 59.4902 -25.3473 228.524 50.291 301.513 -49.3789 GPRESSURE: 99640 -156.154 102.266 -118.809 73.3144 -27.2662 173.474 11.8872 268.559 4.65457 PRESSAVG: 99640 25.9522 74.6077 -34.2989 100.327 -1.60733 5.61434 40.3516 50.034 35.1571 GPRESSAVG: 99640 19.7108 80.5221 -39.4633 103.657 0.276468 8.03503 48.0681 42.3574 39.745 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99640 CPU: 593.358, 0.00575953/step Wall: 593.358, 0.00575953/step, 0.000895927 hours remaining, 244.476562 MB of memory in use. ENERGY: 99640 3160.8263 16287.9209 14506.7194 196.1482 -222431.4489 6088.2388 93.5597 0.0000 38289.6242 -143808.4114 220.0510 -182098.0357 -143538.4130 221.6898 -91.9156 -59.5887 746799.9576 19.8340 19.9108 PRESSURE: 99680 -395.013 71.7937 -114.744 54.2586 -131.278 -144.596 -33.8565 -102.553 -723.914 GPRESSURE: 99680 -283.788 56.1118 -140.275 38.4517 -135.105 -86.431 -36.4004 -21.5764 -736.261 PRESSAVG: 99680 -82.161 5.31903 -71.8817 -2.54679 65.6052 56.0375 20.3329 114.316 -92.4159 GPRESSAVG: 99680 -70.2344 11.8219 -66.2724 -6.0534 56.2804 59.5257 18.4416 120.812 -94.9098 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99680 CPU: 593.588, 0.00574173/step Wall: 593.588, 0.00574173/step, 0.000829361 hours remaining, 244.476562 MB of memory in use. ENERGY: 99680 3104.1305 16361.0003 14478.1795 201.4050 -222494.2904 5887.1924 100.5935 0.0000 38623.9743 -143737.8149 221.9725 -182361.7892 -143457.0218 221.3333 -416.7351 -385.0515 746857.8727 -36.3239 -36.2879 PRESSURE: 99720 -326.345 -166.105 229.863 -155.496 -92.1503 237.821 266.424 282.617 -488.44 GPRESSURE: 99720 -339.178 -109.668 138.332 -62.4463 -49.0389 198.324 61.5202 208.714 -435.29 PRESSAVG: 99720 -92.078 0.691599 -113.895 -9.53476 65.8216 -0.245302 -57.3316 36.5412 16.4246 GPRESSAVG: 99720 -101.726 -14.6693 -112.272 -1.72504 70.6865 1.372 -64.2409 31.3049 20.8464 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99720 CPU: 593.817, 0.00571545/step Wall: 593.817, 0.00571545/step, 0.00076206 hours remaining, 244.476562 MB of memory in use. ENERGY: 99720 3112.1941 16299.9730 14539.3174 173.4843 -222670.4709 6103.3915 100.7819 0.0000 38620.5844 -143720.7444 221.9530 -182341.3288 -143446.2448 221.4950 -302.3115 -274.5021 746610.8638 -3.2773 -3.3976 PRESSURE: 99760 -118.653 -34.4799 72.2472 -27.0331 -98.5573 189.901 48.2738 193.71 -111.501 GPRESSURE: 99760 -51.7911 -9.31911 31.9198 -66.7406 -54.8372 196.298 135.462 224.462 -120.356 PRESSAVG: 99760 -171.099 -16.7558 60.7985 -8.00828 98.281 49.4059 64.7568 78.411 -18.4464 GPRESSAVG: 99760 -165.893 -16.3688 48.6824 -12.6798 96.5314 49.2673 79.8883 75.272 -22.6923 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99760 CPU: 594.047, 0.0057625/step Wall: 594.047, 0.0057625/step, 0.000704305 hours remaining, 244.476562 MB of memory in use. ENERGY: 99760 3099.4558 16341.1951 14526.8147 209.3169 -222520.2858 6129.9394 99.1339 0.0000 38442.9750 -143671.4549 220.9323 -182114.4299 -143405.2967 221.2815 -109.5703 -75.6613 746210.8348 -30.4216 -30.6845 PRESSURE: 99800 -100.614 144.1 -139.934 158.036 61.4497 17.2146 -160.72 -14.4571 176.983 GPRESSURE: 99800 18.8907 161.676 -178.189 132 42.2954 -75.4727 -216.258 4.7134 169.47 PRESSAVG: 99800 -29.9336 -20.9086 -47.6485 -12.4972 10.6054 102.221 -66.9222 81.7873 27.5557 GPRESSAVG: 99800 -31.9663 -10.517 -46.0726 -7.064 10.7118 95.5112 -77.8442 86.3194 30.787 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99800 CPU: 594.277, 0.00575045/step Wall: 594.277, 0.00575045/step, 0.000638939 hours remaining, 244.476562 MB of memory in use. ENERGY: 99800 3062.7779 16367.4451 14490.7924 187.1150 -222254.4830 5913.4047 89.9592 0.0000 38488.3359 -143654.6528 221.1930 -182142.9887 -143387.8497 221.3197 45.9397 76.8852 746261.0631 2.7425 3.1775 PRESSURE: 99840 -234.888 -28.6966 -172.721 -30.9223 -267.884 17.508 -160.356 -12.0361 28.2276 GPRESSURE: 99840 -207.677 -53.8694 -177.976 -25.8782 -196.273 62.0624 -67.2877 -67.4567 19.4279 PRESSAVG: 99840 -16.016 -5.70924 -85.4953 9.2125 -33.2879 19.0174 -97.1832 0.357106 8.83976 GPRESSAVG: 99840 -10.2032 -6.77836 -81.737 3.22481 -34.5308 17.7235 -84.6694 -0.843839 3.57907 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99840 CPU: 594.507, 0.00573722/step Wall: 594.507, 0.00573722/step, 0.000573722 hours remaining, 244.476562 MB of memory in use. ENERGY: 99840 3090.3562 16395.0472 14454.6186 199.4160 -222027.1806 5747.7105 86.2405 0.0000 38396.1174 -143657.6743 220.6630 -182053.7917 -143393.4286 221.2575 -158.1814 -128.1741 745905.6046 -13.4880 -13.7183 PRESSURE: 99880 -160.461 -95.1582 -48.3847 -95.2805 -22.004 -234.128 -20.8986 -286.732 -109.778 GPRESSURE: 99880 -182.61 -190.331 -5.30176 -90.0609 103.151 -251.216 -40.3479 -227.528 -115.459 PRESSAVG: 99880 -101.361 77.716 95.0529 61.5477 82.9296 -109.177 111.524 -159.078 31.7758 GPRESSAVG: 99880 -105.545 78.2393 95.7981 67.7868 85.4594 -108.575 106.479 -160.924 33.5522 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99880 CPU: 594.737, 0.00576867/step Wall: 594.737, 0.00576866/step, 0.00051277 hours remaining, 244.476562 MB of memory in use. ENERGY: 99880 3077.9309 16302.6235 14535.6424 183.6253 -222303.3720 5956.4196 96.5376 0.0000 38560.6043 -143589.9885 221.6083 -182150.5928 -143313.8851 221.0746 -97.4144 -64.9724 745613.3860 4.4481 4.4888 PRESSURE: 99920 3.77806 98.7184 70.899 103.603 -135.249 318.243 114.062 208.353 -161.487 GPRESSURE: 99920 81.9247 145.714 100.088 41.6982 -189.888 296.882 71.3625 51.9898 -107.75 PRESSAVG: 99920 -43.7824 -5.77485 -2.96608 0.739373 83.2938 31.6077 35.0513 -46.1292 -18.1598 GPRESSAVG: 99920 -50.0652 -20.6141 -5.19146 -6.10826 83.3701 37.9553 34.4803 -51.8298 -12.5866 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99920 CPU: 594.968, 0.00576191/step Wall: 594.968, 0.00576192/step, 0.000448149 hours remaining, 244.476562 MB of memory in use. ENERGY: 99920 3025.2852 16315.1363 14466.3311 192.3531 -222331.6570 5966.4485 93.5622 0.0000 38720.7568 -143551.7839 222.5287 -182272.5406 -143280.6735 221.9421 -97.6526 -71.9044 745686.0474 7.1172 6.9061 PRESSURE: 99960 -296.701 -56.4662 25.6717 -66.3445 -534.712 -190.472 56.1174 -309.413 -319.249 GPRESSURE: 99960 -308.893 48.907 36.8268 -65.3178 -450.313 -189.585 78.2525 -198.066 -292.765 PRESSAVG: 99960 6.15686 11.9767 26.5757 7.99076 -35.6099 -12.3603 62.3486 -128.884 34.3345 GPRESSAVG: 99960 13.6275 28.3548 29.4755 9.10478 -36.4882 -19.7094 65.0603 -117.382 28.3114 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99960 CPU: 595.194, 0.00565177/step Wall: 595.194, 0.00565178/step, 0.000376785 hours remaining, 244.476562 MB of memory in use. ENERGY: 99960 3091.2015 16537.6678 14451.3594 198.2333 -221986.7587 5524.9747 93.8919 0.0000 38562.7748 -143526.6553 221.6208 -182089.4301 -143258.7948 222.1156 -383.5538 -350.6570 746508.2139 1.6271 1.8169 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 100000 WRITING COORDINATES TO RESTART FILE AT STEP 100000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 100000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 100000 -111.144 -77.0739 112.841 -89.2179 -5.62797 -7.95682 128.626 -59.0901 88.0284 GPRESSURE: 100000 -48.1767 -46.0703 146.071 -203.377 -25.1137 -82.3544 103.804 -136.073 140.98 PRESSAVG: 100000 -137.478 47.3473 90.9904 36.4363 75.8038 53.7094 113.385 -29.1908 2.80726 GPRESSAVG: 100000 -143.153 39.7266 89.8232 35.0048 78.5797 57.0763 107.734 -30.8884 7.13522 TIMING: 100000 CPU: 595.474, 0.00699238/step Wall: 595.474, 0.00699238/step, 0.000388465 hours remaining, 244.476562 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: 100000 3016.8699 16342.2676 14444.8087 191.8465 -221982.9587 5752.1980 92.3303 0.0000 38677.3995 -143465.2382 222.2795 -182142.6376 -143187.2128 221.8649 -9.5810 22.5633 746699.1090 -19.6223 -19.1459 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 100000 PRESSURE: 100040 -140.87 -55.5002 -12.2681 -49.8915 -145.176 -26.2683 14.9887 -18.9537 13.4355 GPRESSURE: 100040 -159.169 -89.8296 -33.2932 -10.0319 -16.098 -6.59123 -67.5951 -2.91595 -11.7798 PRESSAVG: 100040 -105.191 -75.0513 97.7682 -80.959 23.5673 -15.1178 119.984 -17.947 37.7742 GPRESSAVG: 100040 -103.971 -74.127 95.5965 -78.7565 27.6921 -20.1032 124.773 -18.9073 30.795 TIMING: 100040 CPU: 595.703, 0.00574214/step Wall: 595.703, 0.00574214/step, 0.000255206 hours remaining, 244.476562 MB of memory in use. ENERGY: 100040 3066.6065 16427.2208 14413.2631 187.8339 -221828.1179 5599.0044 100.6212 0.0000 38623.9915 -143409.5766 221.9726 -182033.5681 -143139.5462 222.2721 -90.8700 -62.3488 747652.8951 -14.6166 -15.1613 PRESSURE: 100080 -18.1159 109.374 170.657 139.08 216.701 -14.0195 190.097 10.5693 60.0366 GPRESSURE: 100080 101.481 98.3963 212.048 107.293 195.352 33.4553 141.01 -112.732 44.8907 PRESSAVG: 100080 54.5008 -0.738226 70.9872 23.1639 -58.2192 29.9738 93.896 38.4817 -37.6673 GPRESSAVG: 100080 59.5398 -4.57118 79.1028 24.6615 -60.4819 32.9071 86.0104 42.276 -39.1921 TIMING: 100080 CPU: 595.93, 0.00567707/step Wall: 595.93, 0.00567707/step, 0.000189236 hours remaining, 244.476562 MB of memory in use. ENERGY: 100080 3055.4667 16318.4364 14442.3186 187.2012 -222133.1166 5813.8338 94.8407 0.0000 38805.7397 -143415.2795 223.0171 -182221.0192 -143137.8815 222.3233 86.2074 113.9079 746423.2358 -13.7952 -13.3780 PRESSURE: 100120 85.2498 -90.265 -65.7129 -6.79573 -24.0142 12.1157 -85.8124 33.1957 -90.5522 GPRESSURE: 100120 80.9261 -46.6629 -54.3652 15.8708 71.2903 42.4813 -24.3069 7.6454 -95.2071 PRESSAVG: 100120 -35.6043 27.8578 47.182 81.1916 71.093 40.314 47.996 63.7655 6.1787 GPRESSAVG: 100120 -39.5594 25.476 40.3303 85.45 70.0196 45.1156 54.0225 50.1502 10.2482 TIMING: 100120 CPU: 596.155, 0.00560999/step Wall: 596.155, 0.00560999/step, 0.000124667 hours remaining, 244.476562 MB of memory in use. ENERGY: 100120 3038.1061 16448.7586 14482.8385 199.4894 -222080.0290 5871.3103 84.7004 0.0000 38576.0428 -143378.7830 221.6970 -181954.8257 -143106.6602 222.0864 -9.7722 19.0031 746747.6706 13.8892 13.5695 LDB: ============= START OF LOAD BALANCING ============== 608.712 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 608.712 LDB: =============== DONE WITH MIGRATION ================ 608.714 PRESSURE: 100160 -90.5891 -7.49388 261.269 66.8268 -80.5607 160.062 230.73 137.27 2.07375 GPRESSURE: 100160 -39.5906 -176.441 320.732 -34.9358 -3.03957 144.459 141.5 228.695 -25.2155 PRESSAVG: 100160 75.5588 -168.472 128.847 -81.5004 -41.1012 -38.8054 107.354 -32.8756 -15.6547 GPRESSAVG: 100160 75.376 -156.117 122.974 -80.443 -40.6955 -41.9343 105.375 -25.7077 -14.2482 TIMING: 100160 CPU: 596.385, 0.00575271/step Wall: 596.385, 0.00575271/step, 6.3919e-05 hours remaining, 244.273438 MB of memory in use. ENERGY: 100160 3059.0701 16354.8768 14484.6021 188.5779 -222164.4683 6047.5275 88.2977 0.0000 38573.2943 -143368.2218 221.6813 -181941.5162 -143092.0811 221.8950 -56.3587 -22.6152 746261.0408 6.2676 6.8108 PRESSURE: 100200 -172.933 -40.1956 16.9778 0.0296792 -104.576 -63.9431 -18.0861 -146.556 248.901 GPRESSURE: 100200 -135.643 131.656 52.057 60.4172 -37.6699 -75.7663 7.63843 -139.075 240.077 PRESSAVG: 100200 -69.3951 -76.3887 105.951 -25.2127 59.8636 46.5381 63.7024 -4.43433 -21.2943 GPRESSAVG: 100200 -68.9978 -82.7079 110.158 -34.8818 54.4491 49.867 64.1707 -1.09516 -17.8225 TIMING: 100200 CPU: 596.613, 0.00569381/step Wall: 596.613, 0.00569381/step, 0 hours remaining, 244.312500 MB of memory in use. ENERGY: 100200 3065.9866 16263.9772 14462.9287 182.1595 -221961.9224 5920.1924 97.7335 0.0000 38672.2846 -143296.6599 222.2502 -181968.9445 -143025.1472 222.4219 -9.5359 22.2547 746032.0473 -10.2753 -10.7904 TCL: Setting parameter langevintemp to 226 TCL: Setting parameter langevinpistontemp to 226 TCL: Running for 600 steps PRESSURE: 100200 -175.455 -38.9594 18.6224 1.26612 -107.324 -64.3073 -16.4416 -146.92 253.354 GPRESSURE: 100200 -135.552 131.626 52.2333 60.3884 -37.8994 -76.0444 7.81465 -139.353 240.033 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 100200 3065.9866 16263.9772 14462.9287 182.1595 -221961.9232 5920.1924 97.7335 0.0000 38671.3101 -143297.6352 222.2446 -181968.9453 -143026.5387 222.2446 -9.8082 22.1940 746032.0473 -9.8082 22.1940 LDB: ============= START OF LOAD BALANCING ============== 609.294 LDB: Largest compute 2321 load 0.064598 is 17.5% of average load 0.369574 LDB: Average compute 0.010029 is 2.7% of average load 0.369574 LDB: TIME 609.296 LOAD: AVG 0.369574 MAX 0.414849 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 None MEM: 244.312 MB LDB: TIME 609.296 LOAD: AVG 0.369574 MAX 0.414849 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 244.312 MB LDB: TIME 609.296 LOAD: AVG 0.369574 MAX 0.414849 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 244.312 MB LDB: ============== END OF LOAD BALANCING =============== 609.298 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 609.301 PRESSURE: 100240 257.094 -131.434 375.678 -107.515 228.892 100.551 347.8 12.0609 -306.075 GPRESSURE: 100240 282.044 -261.648 427.552 -145.897 227.181 17.0659 400.702 30.6645 -253.192 PRESSAVG: 100240 19.8862 -28.9965 129.586 2.78159 40.9821 0.652934 106.673 -98.8817 26.0288 GPRESSAVG: 100240 18.3878 -26.6875 129.008 12.6957 47.0207 -12.8343 110.704 -90.9662 23.2999 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 100240 CPU: 596.864, 0.00596782/step Wall: 596.864, 0.00596781/step, 0.000928327 hours remaining, 245.554688 MB of memory in use. ENERGY: 100240 3050.6471 16412.8410 14515.9249 175.8007 -222194.6895 6028.1280 98.0282 0.0000 38701.2110 -143212.1087 222.4164 -181913.3196 -142934.0387 222.0436 59.9706 85.3441 745692.2810 28.9657 29.5695 PRESSURE: 100280 76.5972 -87.4263 61.1991 -46.3369 -96.4373 101.324 24.0501 108.829 -64.0478 GPRESSURE: 100280 45.7522 -28.5022 95.0674 -30.2814 -47.8846 59.3266 -20.1344 74.14 1.89245 PRESSAVG: 100280 -14.7212 -75.7628 175.267 -47.6139 68.5791 -10.7599 138.408 -57.3175 -4.1722 GPRESSAVG: 100280 -11.0151 -76.3585 175.951 -55.4587 59.3258 -2.68739 130.599 -68.6616 -0.0801649 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 100280 CPU: 597.091, 0.00567948/step Wall: 597.091, 0.00567949/step, 0.00082037 hours remaining, 245.757812 MB of memory in use. ENERGY: 100280 3078.7317 16484.8400 14430.0211 196.2482 -222088.8646 5952.7458 96.0036 0.0000 38619.7319 -143230.5423 221.9481 -181850.2742 -142964.9579 221.9553 -27.9626 -0.0800 745457.2653 16.5619 16.0768 PRESSURE: 100320 139.772 -31.6647 124.875 -12.8871 144.71 156.179 99.9288 263.647 239.328 GPRESSURE: 100320 160.035 -60.8748 219.305 -89.2269 210.555 101.726 -57.3171 307.468 246.391 PRESSAVG: 100320 47.1516 -55.3589 46.3456 -22.3786 15.5337 43.5488 17.794 110.915 5.20332 GPRESSAVG: 100320 43.2312 -48.4636 50.6934 -26.8478 24.0827 40.5897 17.2019 110.771 0.85905 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 100320 CPU: 597.317, 0.00565339/step Wall: 597.317, 0.00565339/step, 0.000753785 hours remaining, 245.796875 MB of memory in use. ENERGY: 100320 3081.0871 16392.4489 14430.3796 188.7239 -222218.0264 6038.8567 102.5895 0.0000 38768.7556 -143215.1850 222.8046 -181983.9407 -142943.8478 222.4348 174.6029 205.6603 744944.8877 22.6295 22.7243 PRESSURE: 100360 94.7493 -138.619 26.4433 -119.269 -82.4072 -55.3715 4.16957 13.8865 488.134 GPRESSURE: 100360 150.106 -3.02279 15.1615 -178.103 -43.3767 -74.4619 -40.5367 112.043 482.635 PRESSAVG: 100360 -15.5476 35.5013 18.8714 48.1645 -12.2124 -51.0994 -10.1168 43.8209 25.3682 GPRESSAVG: 100360 -14.551 30.0903 17.3643 54.2853 -15.1702 -35.3081 -10.7495 43.4132 26.7293 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 100360 CPU: 597.545, 0.00569408/step Wall: 597.545, 0.00569408/step, 0.000695944 hours remaining, 245.796875 MB of memory in use. ENERGY: 100360 3079.8668 16476.2496 14445.6273 182.0412 -222261.1644 6150.5588 97.6588 0.0000 38767.5459 -143061.6158 222.7976 -181829.1618 -142790.7584 223.1058 166.8253 196.4547 745629.8015 -0.7973 -0.9973 PRESSURE: 100400 201.958 14.1188 -123.963 37.1967 -106.095 87.9505 -131.352 103.589 355.585 GPRESSURE: 100400 136.507 -49.5912 -153.828 110.508 40.7677 19.5431 -143.695 36.6491 365.125 PRESSAVG: 100400 77.8127 -29.5328 -4.40332 -7.64281 -82.8619 24.9607 -26.5877 62.2131 44.3303 GPRESSAVG: 100400 78.6489 -27.8455 -9.37498 -10.8512 -81.8958 7.40299 -23.6232 67.2069 41.5998 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 100400 CPU: 597.772, 0.00568916/step Wall: 597.772, 0.00568916/step, 0.000632129 hours remaining, 245.796875 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: 100400 3073.3395 16349.3389 14483.9356 179.1114 -222074.2667 6053.2262 85.3874 0.0000 38777.5495 -143072.3781 222.8551 -181849.9276 -142805.5277 223.1332 150.4823 180.8000 745679.3465 13.0937 12.7843 PRESSURE: 100440 44.0684 65.1448 297.9 98.562 170.632 -17.7362 335.26 -3.19517 -118.476 GPRESSURE: 100440 137.696 24.642 326.732 45.6742 136.692 -6.77849 197.094 104.745 -83.0851 PRESSAVG: 100440 -64.7478 -3.63216 -26.4094 17.132 74.3284 -18.5076 -6.99523 -7.17901 19.6822 GPRESSAVG: 100440 -62.0343 -7.42229 -23.657 20.5561 69.4344 -13.4361 -8.73654 -10.2481 22.7854 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 100440 CPU: 598.001, 0.00572206/step Wall: 598.001, 0.00572206/step, 0.000572206 hours remaining, 245.753906 MB of memory in use. ENERGY: 100440 3114.6675 16392.7426 14500.3895 195.4882 -222025.2343 5937.6491 95.3506 0.0000 38761.5674 -143027.3795 222.7633 -181788.9468 -142752.9208 223.0325 32.0750 63.7675 745524.6878 9.7543 10.0618 PRESSURE: 100480 194.372 -25.1284 -126.596 34.2785 158.225 20.8556 -109.126 84.0674 59.5033 GPRESSURE: 100480 207.119 -12.6106 -193.12 3.78197 206.177 50.1022 -176.043 125.035 86.5029 PRESSAVG: 100480 7.37177 -50.1442 43.0119 8.001 13.6995 -71.7431 77.4137 -40.7685 43.2795 GPRESSAVG: 100480 4.0629 -44.2547 37.5153 1.30271 18.9869 -69.5465 84.5466 -39.4955 39.8426 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 100480 CPU: 598.228, 0.00566369/step Wall: 598.228, 0.00566369/step, 0.000503439 hours remaining, 245.996094 MB of memory in use. ENERGY: 100480 3047.9027 16443.2298 14461.1159 193.5167 -222032.8920 5960.3745 97.5442 0.0000 38881.4308 -142947.7774 223.4521 -181829.2082 -142677.5742 222.9687 137.3668 166.5997 745578.0497 21.4503 20.9641 PRESSURE: 100520 94.957 -42.1794 9.16024 -5.29053 63.4016 -202.124 -5.82758 -149.376 21.6414 GPRESSURE: 100520 163.954 14.4274 4.20374 -4.35816 129.611 -125.734 46.4853 -216.08 -20.3066 PRESSAVG: 100520 33.8745 12.9467 18.4117 56.4097 -24.4569 -122.398 10.878 -58.258 -41.7579 GPRESSAVG: 100520 28.8991 16.6393 29.5766 60.781 -25.0934 -120.079 9.94848 -61.1097 -35.5056 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 100520 CPU: 598.456, 0.00569716/step Wall: 598.456, 0.00569716/step, 0.000443113 hours remaining, 245.949219 MB of memory in use. ENERGY: 100520 3027.0974 16450.9236 14445.5956 202.3744 -221798.0665 5817.2635 97.8529 0.0000 38936.2209 -142820.7382 223.7670 -181756.9592 -142547.9389 223.1491 60.0000 91.0861 746204.9348 -10.7801 -10.5667 PRESSURE: 100560 168.188 43.4673 -122.377 89.529 152.716 -80.2143 -89.3707 -51.6849 397.571 GPRESSURE: 100560 215.965 62.4275 -56.3858 72.9548 179.489 -19.969 -179.293 -147.163 417.205 PRESSAVG: 100560 -11.6651 -99.0589 -12.8727 -52.413 -36.7685 -19.9334 -6.70659 21.5345 22.3019 GPRESSAVG: 100560 -8.97788 -108.375 -19.3143 -49.5217 -32.6787 -24.6793 -7.62055 20.4825 14.2367 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 100560 CPU: 598.685, 0.00573502/step Wall: 598.685, 0.00573502/step, 0.000382335 hours remaining, 245.949219 MB of memory in use. ENERGY: 100560 3082.4831 16316.8394 14509.0114 200.3593 -222172.0186 6334.5745 93.9378 0.0000 38875.8546 -142758.9586 223.4201 -181634.8131 -142487.2104 223.8735 239.4917 270.8864 746333.6707 -8.7106 -9.1400 PRESSURE: 100600 17.8873 6.17688 -47.289 22.0093 93.68 86.0495 -27.0074 106.884 20.8576 GPRESSURE: 100600 115.675 -57.1476 -98.0141 79.5056 84.2548 142.145 -34.1273 93.6571 24.067 PRESSAVG: 100600 12.0792 -53.3907 -10.8093 -12.6987 -37.8818 -37.1056 20.4349 3.17472 -36.1397 GPRESSAVG: 100600 14.8648 -50.603 -10.7557 -11.3715 -46.899 -31.1151 30.4922 -3.89439 -30.9772 TIMING: 100600 CPU: 598.914, 0.00571756/step Wall: 598.914, 0.00571757/step, 0.000317643 hours remaining, 246.039062 MB of memory in use. ENERGY: 100600 3057.2815 16382.8171 14492.2624 187.7871 -222005.1028 5872.5445 97.0383 0.0000 39177.3154 -142738.0564 225.1526 -181915.3719 -142458.4697 224.0218 44.1416 74.6655 745686.3883 -20.6474 -21.0038 PRESSURE: 100640 -62.5791 -90.8458 -218.46 -107.862 234.364 57.4648 -185.402 52.443 100.965 GPRESSURE: 100640 -33.9206 -6.14142 -308.959 -117.754 218.541 -60.4592 -234.384 98.0554 178.72 PRESSAVG: 100640 -47.702 -10.3774 -87.7769 -17.5887 77.9254 59.5644 -61.1292 62.6562 -17.0974 GPRESSAVG: 100640 -46.8119 -9.69655 -92.4925 -14.7122 78.3688 46.5242 -73.3685 75.115 -17.8591 TIMING: 100640 CPU: 599.141, 0.00568994/step Wall: 599.141, 0.00568994/step, 0.000252886 hours remaining, 246.039062 MB of memory in use. ENERGY: 100640 3114.8626 16524.1792 14485.9392 199.7900 -221960.7006 6041.9745 90.1285 0.0000 38813.9719 -142689.8546 223.0644 -181503.8265 -142413.6280 223.6530 90.9165 121.1136 745451.8726 4.3754 4.5659 PRESSURE: 100680 179.724 61.1618 115.595 1.6649 196.768 254.375 79.4498 241.125 -230.847 GPRESSURE: 100680 188.102 -39.1399 219.167 5.98777 202.083 250.975 -21.4109 201.914 -167.611 PRESSAVG: 100680 -71.6389 70.6637 -57.3112 38.3759 103.073 109.185 -55.3449 82.193 -11.9776 GPRESSAVG: 100680 -78.3875 67.5099 -43.7198 29.4212 107.026 116.871 -55.455 74.2412 -9.53587 TIMING: 100680 CPU: 599.37, 0.00571521/step Wall: 599.37, 0.00571521/step, 0.000190507 hours remaining, 246.039062 MB of memory in use. ENERGY: 100680 3125.6411 16429.0407 14513.0267 184.5627 -221754.5812 5919.4655 89.8722 0.0000 38775.4893 -142717.4829 222.8433 -181492.9722 -142447.2874 222.9264 48.5485 74.1913 746771.3691 6.4857 6.3675 PRESSURE: 100720 -159.315 50.9978 -130.142 -11.7153 -126.344 -200.922 -110.592 -166.922 -88.4668 GPRESSURE: 100720 -130.984 -49.7358 -190.177 9.42864 -79.6757 -181.325 -24.6902 -122.716 -78.1226 PRESSAVG: 100720 31.25 -12.9871 55.317 -83.2949 -86.5406 -5.84027 28.5308 10.0788 37.8119 GPRESSAVG: 100720 35.6529 -11.2375 42.2262 -75.8324 -84.7091 0.164868 37.6748 9.33527 32.2431 TIMING: 100720 CPU: 599.598, 0.0056864/step Wall: 599.598, 0.0056864/step, 0.000126364 hours remaining, 246.039062 MB of memory in use. ENERGY: 100720 3146.4391 16444.0804 14447.0225 207.3943 -222018.2543 6024.7900 90.8859 0.0000 38984.2527 -142673.3895 224.0430 -181657.6422 -142401.2320 223.6764 -124.7086 -96.2606 747170.1407 -5.8262 -5.6043 PRESSURE: 100760 -50.2695 21.0707 44.8143 -4.618 -171.486 -17.5789 181.133 7.03947 -294.388 GPRESSURE: 100760 -69.2465 -26.8275 84.7061 -16.7736 -78.3304 3.04627 121.681 -40.46 -283.617 PRESSAVG: 100760 -31.2812 -16.4802 -74.2239 -63.3135 63.9767 -22.1272 8.75687 15.8735 -26.7203 GPRESSAVG: 100760 -34.122 -12.7465 -66.597 -67.4433 60.786 -31.4918 5.06937 16.9827 -21.2129 TIMING: 100760 CPU: 599.826, 0.00570121/step Wall: 599.826, 0.00570122/step, 6.33468e-05 hours remaining, 246.101562 MB of memory in use. ENERGY: 100760 3087.6262 16404.2543 14543.6064 190.9849 -221642.3392 5729.7373 93.6929 0.0000 39001.7232 -142590.7139 224.1434 -181592.4371 -142317.8365 223.9763 -172.0477 -143.7314 748315.2126 1.9917 1.8171 PRESSURE: 100800 9.34924 -265.827 -227.623 -246.475 190.103 166.301 -29.5445 143.481 23.7875 GPRESSURE: 100800 121.829 -158.88 -179.267 -158.389 150.472 230.17 -91.1162 191.657 33.015 PRESSAVG: 100800 18.7211 -6.32997 -134.7 -12.5494 -56.6031 -15.672 45.6763 -19.5757 13.0593 GPRESSAVG: 100800 27.3541 -9.76912 -143.45 0.337758 -54.0947 -9.39704 41.4241 -18.022 2.56536 TIMING: 100800 CPU: 600.055, 0.00572707/step Wall: 600.055, 0.00572707/step, 0 hours remaining, 246.101562 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: 100800 3159.1507 16500.7248 14479.6423 198.9938 -221918.6741 5958.5397 97.9372 0.0000 38909.2586 -142614.4269 223.6120 -181523.6855 -142340.1765 224.2199 74.4131 101.7720 747743.7398 -8.2742 -8.0584 TCL: Setting parameter langevintemp to 227 TCL: Setting parameter langevinpistontemp to 227 TCL: Running for 600 steps PRESSURE: 100800 12.0079 -266.135 -228.889 -246.783 188.193 169.879 -30.8103 147.059 21.823 GPRESSURE: 100800 122.441 -158.59 -179.099 -158.099 150.286 230.27 -90.9488 191.758 33.1715 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 100800 3159.1507 16500.7248 14479.6423 198.9938 -221918.6737 5958.5397 97.9372 0.0000 38908.2597 -142615.4254 223.6063 -181523.6851 -142345.9943 223.6063 74.0079 101.9661 747743.7398 74.0079 101.9661 PRESSURE: 100840 143.913 34.77 -135.353 108.32 33.2611 37.5484 13.9409 -26.0157 129.486 GPRESSURE: 100840 106.671 16.0852 -81.9457 10.8387 156.581 55.9287 24.003 -30.0051 142.249 PRESSAVG: 100840 -66.9853 -81.9372 -174.934 -33.2131 -22.3379 21.8809 4.90671 -20.3586 -40.2774 GPRESSAVG: 100840 -71.5336 -76.4982 -175.396 -48.1165 -24.4915 15.4083 8.20902 -13.0296 -34.3002 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 100840 CPU: 600.297, 0.00576282/step Wall: 600.297, 0.00576282/step, 0.000896439 hours remaining, 246.101562 MB of memory in use. ENERGY: 100840 3133.6967 16517.3127 14488.7646 205.6148 -222054.7865 6125.1481 107.1065 0.0000 38899.5320 -142577.6113 223.5561 -181477.1433 -142305.8824 223.9638 102.2197 135.1667 747016.2602 -43.2002 -43.4418 PRESSURE: 100880 -24.56 -12.3459 -107.651 61.6527 81.3936 146.513 -33.3584 73.0488 182.869 GPRESSURE: 100880 68.8078 55.1086 -112.15 113.159 81.3761 183.034 -33.26 40.1127 189.564 PRESSAVG: 100880 42.8462 -105.985 -76.6421 -27.6677 -101.028 134.31 30.4076 56.6218 -4.97675 GPRESSAVG: 100880 47.1231 -107.003 -71.6294 -27.3061 -102.993 140.643 26.5149 49.0414 -6.93516 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 100880 CPU: 600.527, 0.00574557/step Wall: 600.527, 0.00574557/step, 0.000829916 hours remaining, 246.097656 MB of memory in use. ENERGY: 100880 3081.9203 16461.5393 14487.3761 200.0256 -221727.4052 5883.9658 99.7609 0.0000 38867.7242 -142645.0930 223.3733 -181512.8172 -142372.6770 223.7369 79.9008 113.2492 747035.3589 -21.0529 -20.9349 PRESSURE: 100920 -30.5958 -80.0169 -41.5261 -34.5734 -85.5582 -49.454 22.7123 -37.5891 -180.579 GPRESSURE: 100920 -142.847 -106.379 -20.7212 11.5728 8.16731 -53.4218 -72.9929 32.1617 -88.1809 PRESSAVG: 100920 77.7254 -105.791 -20.4438 -39.8614 -15.8064 23.3539 44.0456 0.863177 43.2666 GPRESSAVG: 100920 77.2109 -104.23 -19.6764 -32.8587 -14.6197 24.8774 42.2998 1.3082 41.4727 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 100920 CPU: 600.757, 0.00573867/step Wall: 600.757, 0.00573867/step, 0.000765156 hours remaining, 246.097656 MB of memory in use. ENERGY: 100920 3069.1720 16554.5830 14439.5484 193.3055 -221867.9057 5870.1423 95.5904 0.0000 39081.6331 -142563.9311 224.6027 -181645.5642 -142282.3014 223.9849 -98.9109 -74.2870 746857.7443 35.0619 34.6880 PRESSURE: 100960 -509.961 -29.3789 -110.27 -30.3837 -341.171 82.0516 -62.0288 122.321 -435.549 GPRESSURE: 100960 -286.334 -67.8539 -108.351 12.7431 -390.295 122.893 -31.3857 50.4379 -522.812 PRESSAVG: 100960 -108.21 83.5338 -133.994 101.48 34.8391 -56.4507 -70.3256 -25.6326 -8.27917 GPRESSAVG: 100960 -106.797 74.9241 -134.706 94.884 29.1 -57.998 -55.2878 -25.6645 -4.02964 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 100960 CPU: 600.987, 0.00574744/step Wall: 600.987, 0.00574744/step, 0.000702465 hours remaining, 246.097656 MB of memory in use. ENERGY: 100960 3142.5970 16461.8791 14504.1292 189.0780 -221094.3074 5270.3259 94.0496 0.0000 38939.4547 -142492.7940 223.7856 -181432.2487 -142219.5522 224.4064 -428.8938 -399.8137 748544.3483 -27.2166 -27.2422 PRESSURE: 101000 -93.7049 -82.8938 -13.3213 -94.3438 -41.9469 25.1088 -1.32639 63.4727 7.70083 GPRESSURE: 101000 -176.464 -110.28 -44.4828 -57.2904 79.8464 37.2184 43.1883 108.315 63.144 PRESSAVG: 101000 63.959 -59.1697 28.5382 -71.6729 25.0731 -70.1836 46.1214 -27.4715 -33.3362 GPRESSAVG: 101000 57.281 -41.3586 33.3829 -75.0661 32.856 -81.4562 30.4559 -26.0104 -34.3328 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 101000 CPU: 601.217, 0.00575357/step Wall: 601.217, 0.00575356/step, 0.000639285 hours remaining, 246.097656 MB of memory in use. ENERGY: 101000 3080.2300 16461.6516 14464.3798 191.7253 -221729.5850 5885.9811 93.2672 0.0000 39052.1902 -142500.1598 224.4335 -181552.3500 -142227.4271 223.7969 -42.6503 -11.1579 746563.7638 18.5653 18.6014 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 101000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 101000 WRITING COORDINATES TO RESTART FILE AT STEP 101000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 101000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 101040 -292.628 -19.6601 -54.1277 16.0185 129.91 80.4867 -39.0546 120.144 -32.0787 GPRESSURE: 101040 -143.778 -77.9055 -38.5107 93.2518 103.886 84.2878 -153.842 67.8627 -63.0363 PRESSAVG: 101040 -143.607 56.3435 1.51731 69.3746 112.968 3.56468 29.5247 44.5324 26.6154 GPRESSAVG: 101040 -139.705 43.927 -1.5429 73.6729 114.275 12.8605 40.8067 40.7222 21.832 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 101040 CPU: 601.542, 0.00813336/step Wall: 601.542, 0.00813336/step, 0.000813336 hours remaining, 246.097656 MB of memory in use. ENERGY: 101040 3113.8669 16503.3084 14458.8408 177.8644 -221624.1666 5738.5482 91.8234 0.0000 38947.3708 -142592.5435 223.8311 -181539.9143 -142317.8599 224.3071 -64.9322 -34.3093 747108.9496 -1.3412 -1.1996 PRESSURE: 101080 -158.021 -146.595 77.6317 -110.315 153.388 176.931 27.5934 219.999 -26.6574 GPRESSURE: 101080 -152.03 -166.139 141.541 -60.0745 140.774 206.238 -13.0613 118.825 54.7113 PRESSAVG: 101080 -7.35453 42.8454 0.0771225 85.0765 65.5895 7.07364 -23.9541 43.8603 25.8627 GPRESSAVG: 101080 -1.77598 41.0137 1.54745 84.9058 58.3286 3.7586 -29.6091 49.4336 26.7544 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 101080 CPU: 601.77, 0.00568851/step Wall: 601.77, 0.00568851/step, 0.000505646 hours remaining, 246.097656 MB of memory in use. ENERGY: 101080 3139.7472 16495.2423 14499.4050 212.7892 -221616.9044 5755.9587 90.0204 0.0000 38828.9531 -142594.7886 223.1505 -181423.7416 -142326.7053 223.8595 -10.4301 14.4848 746735.4866 28.0326 27.7690 PRESSURE: 101120 -484.323 -84.5966 -27.6428 -60.1657 -29.7613 -321.561 -44.6917 -228.395 -395.601 GPRESSURE: 101120 -438.199 -82.2374 63.2615 -66.5395 7.51772 -420.837 -137.916 -71.2382 -382.3 PRESSAVG: 101120 -145.594 -57.3996 39.0603 -22.587 65.8854 -75.3365 1.06616 -4.49869 22.4863 GPRESSAVG: 101120 -155.279 -56.6473 43.6967 -16.8647 70.4909 -75.5133 2.73456 1.32804 29.223 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 101120 CPU: 601.997, 0.0056868/step Wall: 601.997, 0.0056868/step, 0.000442306 hours remaining, 246.097656 MB of memory in use. ENERGY: 101120 3164.2488 16547.7405 14516.8336 189.6805 -221752.7450 5835.6496 96.4123 0.0000 38881.6817 -142520.4980 223.4536 -181402.1797 -142249.1286 223.7844 -303.2285 -270.9936 747171.4738 -19.0741 -18.5219 PRESSURE: 101160 182.072 -86.1894 -27.7064 -98.1111 -61.9082 -256.425 9.14889 -122.381 319.108 GPRESSURE: 101160 130.612 -119.382 -40.5234 -169.486 24.3325 -226.993 36.6788 -257.284 362.525 PRESSAVG: 101160 -24.7411 -57.4486 -17.9606 -50.6981 26.1253 -160.585 -5.66409 -45.6614 -58.2817 GPRESSAVG: 101160 -21.5679 -58.6136 -21.6685 -58.045 23.2174 -158.694 0.043066 -55.5432 -60.0602 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 101160 CPU: 602.227, 0.00574002/step Wall: 602.227, 0.00574002/step, 0.000382668 hours remaining, 246.097656 MB of memory in use. ENERGY: 101160 3147.0113 16650.9912 14458.1008 194.4119 -221649.3077 5759.7128 92.9019 0.0000 38869.2552 -142476.9227 223.3821 -181346.1779 -142216.7315 224.0776 146.4238 172.4900 746752.9811 -18.9658 -19.4702 PRESSURE: 101200 -168.272 0.820479 37.7646 -59.7525 12.2009 -128.856 96.545 -74.0176 218.688 GPRESSURE: 101200 -103.157 53.3171 92.8765 -49.1443 47.3437 -74.7778 108.548 -100.414 203.219 PRESSAVG: 101200 -28.4089 -19.3089 -12.9855 -59.3682 76.5589 -184.614 34.3826 -79.5647 34.031 GPRESSAVG: 101200 -30.4762 -17.2113 -15.7673 -50.3456 82.6669 -180.984 30.7216 -71.8013 29.7824 TIMING: 101200 CPU: 602.455, 0.00569992/step Wall: 602.455, 0.00569992/step, 0.000316662 hours remaining, 246.058594 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: 101200 3169.8477 16664.3529 14462.1665 187.9500 -221610.4016 5830.0787 93.0346 0.0000 38733.6015 -142469.3697 222.6025 -181202.9713 -142199.7321 223.6030 20.8724 49.1350 746557.9888 27.3937 27.3244 PRESSURE: 101240 26.736 19.944 -25.8 -22.1813 -143.838 -174.449 34.7368 -180.069 -425.429 GPRESSURE: 101240 16.939 -43.733 -92.4541 -90.7737 -126.067 -72.9772 -0.233947 -192.098 -360.244 PRESSAVG: 101240 13.0894 -38.0794 -0.162714 -93.3108 -38.8896 -77.2189 56.5126 -64.5 24.1547 GPRESSAVG: 101240 14.8516 -38.2716 -4.91462 -99.8374 -45.5636 -76.9503 55.7513 -74.6886 29.2213 TIMING: 101240 CPU: 602.684, 0.00574357/step Wall: 602.684, 0.00574356/step, 0.00025527 hours remaining, 246.058594 MB of memory in use. ENERGY: 101240 3141.2158 16627.4445 14472.4582 188.0294 -221852.0695 5803.8801 91.1283 0.0000 39075.1803 -142452.7330 224.5656 -181527.9132 -142179.3257 224.6474 -180.8438 -156.4572 746523.2574 -0.5485 -0.4969 PRESSURE: 101280 -5.69016 -121.994 -3.81432 -158.064 -212.891 8.39508 73.6834 -22.9215 -384.139 GPRESSURE: 101280 -37.3407 -41.7656 90.9901 -202.626 -144.817 -28.7606 28.4805 -101.201 -335.615 PRESSAVG: 101280 -74.9818 -15.6059 -17.9353 -54.2681 105.438 -1.76434 55.2645 -10.6821 -13.3686 GPRESSAVG: 101280 -77.118 -13.4529 -11.3687 -47.8178 109.246 -3.58596 49.5417 -7.15396 -15.1869 TIMING: 101280 CPU: 602.915, 0.00577375/step Wall: 602.915, 0.00577375/step, 0.000192458 hours remaining, 246.058594 MB of memory in use. ENERGY: 101280 3122.8839 16411.9969 14464.3083 180.5171 -221727.9516 5952.6485 96.0708 0.0000 39080.3504 -142419.1756 224.5953 -181499.5260 -142142.3581 224.2690 -200.9065 -172.5908 746707.7929 5.6959 5.6469 PRESSURE: 101320 76.1349 -27.0363 -59.3458 3.07709 -120.479 -2.36189 -36.7476 -42.5287 -32.1324 GPRESSURE: 101320 55.9522 -99.4018 -135.442 -71.4467 13.6522 -21.223 5.77768 -218.64 -59.5368 PRESSAVG: 101320 -31.316 -5.71707 -58.9434 -8.10291 46.7866 44.3918 -6.67221 -1.44809 23.2569 GPRESSAVG: 101320 -28.0211 -10.3583 -62.984 -13.2999 47.1018 46.073 -1.25736 1.60861 19.5534 TIMING: 101320 CPU: 603.144, 0.005715/step Wall: 603.144, 0.005715/step, 0.000127 hours remaining, 246.058594 MB of memory in use. ENERGY: 101320 3072.7771 16455.4048 14441.6395 193.9092 -221779.8315 5881.6563 94.9871 0.0000 39178.0850 -142461.3725 225.1570 -181639.4575 -142186.3135 224.5270 -25.4921 3.3559 746089.5656 12.9092 12.8780 PRESSURE: 101360 -163.498 -27.7964 -10.3506 67.6828 6.07949 19.0975 -15.9748 -30.4538 -99.6524 GPRESSURE: 101360 -85.6762 3.44539 -17.0129 142.476 54.9354 66.7607 16.8108 -36.1548 -126.854 PRESSAVG: 101360 126.602 -53.9806 13.7582 9.8235 -48.242 75.6404 18.7114 29.6135 10.5397 GPRESSAVG: 101360 127.946 -51.3413 16.3952 17.8036 -48.002 73.9645 21.4257 21.5339 8.53505 TIMING: 101360 CPU: 603.374, 0.00574389/step Wall: 603.374, 0.00574389/step, 6.3821e-05 hours remaining, 246.058594 MB of memory in use. ENERGY: 101360 3057.7859 16581.8653 14470.0720 198.9026 -221897.0898 5970.4729 91.0186 0.0000 39049.8580 -142477.1146 224.4201 -181526.9726 -142204.8867 224.5969 -85.6904 -52.5316 745282.4960 29.6331 29.4931 PRESSURE: 101400 146.804 -34.5316 -93.2098 70.8731 -39.5763 -91.0705 -83.947 -133.226 -522.945 GPRESSURE: 101400 136.114 -6.25032 -158.086 89.8107 -0.825063 -60.7482 -115.784 -184.367 -460.815 PRESSAVG: 101400 54.2669 -42.907 -63.6601 58.0122 -22.038 78.428 -63.0386 26.8178 3.13364 GPRESSAVG: 101400 51.3941 -44.2962 -56.8254 51.1137 -22.6985 71.1871 -70.8853 32.25 6.06151 TIMING: 101400 CPU: 603.6, 0.00564758/step Wall: 603.6, 0.00564758/step, 0 hours remaining, 246.101562 MB of memory in use. ENERGY: 101400 3119.3772 16566.0006 14507.3766 188.8566 -221664.1903 5723.5591 93.8494 0.0000 38977.6342 -142487.5366 224.0050 -181465.1707 -142213.7802 224.4678 -138.5723 -108.5087 745776.2785 11.7875 11.5857 TCL: Setting parameter langevintemp to 228 TCL: Setting parameter langevinpistontemp to 228 TCL: Running for 600 steps PRESSURE: 101400 145.731 -35.4031 -93.8378 70.0015 -37.7509 -90.6194 -84.5753 -132.775 -522.436 GPRESSURE: 101400 136.636 -6.27775 -158.219 89.7832 -1.55232 -61.0436 -115.917 -184.662 -460.777 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 101400 3119.3772 16566.0006 14507.3766 188.8566 -221664.1912 5723.5591 93.8494 0.0000 38976.6359 -142488.5357 223.9993 -181465.1717 -142215.8212 223.9993 -138.1518 -108.5644 745776.2785 -138.1518 -108.5644 PRESSURE: 101440 -85.0703 63.5291 -21.027 148.468 -19.5465 96.2169 12.7952 17.4789 -241.801 GPRESSURE: 101440 -61.14 32.3397 -40.5286 186.819 4.773 124.114 98.0504 -53.2085 -209.965 PRESSAVG: 101440 -90.8921 47.3887 -79.4204 139.294 2.69022 124.081 -53.7567 65.2426 0.137935 GPRESSAVG: 101440 -87.884 42.2026 -83.8788 140.504 1.85413 131.059 -49.0239 63.7111 -0.54258 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 101440 CPU: 603.839, 0.00566884/step Wall: 603.839, 0.00566884/step, 0.00088182 hours remaining, 246.101562 MB of memory in use. ENERGY: 101440 3156.6238 16529.7167 14541.1319 192.3679 -221916.8581 5725.4669 104.0790 0.0000 39146.9002 -142520.5717 224.9778 -181667.4719 -142246.8344 224.3331 -115.4726 -88.7774 746590.8780 -29.3546 -28.8575 PRESSURE: 101480 135.523 -143.339 -65.4117 -101.332 103.108 -11.3292 46.3655 -114.81 -93.7375 GPRESSURE: 101480 207.239 -85.5833 -78.5498 -179.454 49.256 -157.75 61.3118 -60.3045 -23.4869 PRESSAVG: 101480 -44.9794 39.7949 -31.0924 106.093 -8.95753 22.7948 31.3708 -83.1999 -30.9432 GPRESSAVG: 101480 -46.8514 41.9994 -35.0616 102.454 -10.1338 17.1754 32.5184 -79.9616 -26.8601 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 101480 CPU: 604.067, 0.00571173/step Wall: 604.067, 0.00571173/step, 0.000825027 hours remaining, 246.101562 MB of memory in use. ENERGY: 101480 3096.8630 16628.3251 14484.0893 197.1180 -222038.1726 5979.8845 102.6621 0.0000 39026.0433 -142523.1873 224.2832 -181549.2306 -142250.1374 224.0783 48.2976 77.6693 745175.5125 -28.2934 -27.9485 PRESSURE: 101520 261.027 121.213 -296.279 132.826 284.108 -5.30398 -128.598 -72.5985 -9.63674 GPRESSURE: 101520 238.717 160.05 -259.281 125.699 407.31 43.7949 -153.101 -61.9973 -15.1025 PRESSAVG: 101520 12.9963 32.6406 -184.086 64.6523 27.1142 82.9585 -33.396 -2.24593 -19.9625 GPRESSAVG: 101520 14.0478 37.0317 -179.678 67.0313 28.6661 86.9432 -42.4291 -5.04607 -22.7862 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 101520 CPU: 604.294, 0.00567206/step Wall: 604.294, 0.00567206/step, 0.000756274 hours remaining, 246.058594 MB of memory in use. ENERGY: 101520 3111.7561 16693.3932 14540.0850 182.0695 -221968.6735 6068.8744 93.1768 0.0000 38902.2888 -142377.0297 223.5720 -181279.3186 -142108.6482 224.4288 178.4992 210.3082 745391.6019 6.7160 6.6426 PRESSURE: 101560 -23.2479 -2.14352 62.7143 -29.0888 29.7797 -52.8151 194.541 -94.393 -123.505 GPRESSURE: 101560 38.2628 -16.0998 47.2762 -60.5666 -11.7616 -60.7489 249.007 -100.904 -64.7154 PRESSAVG: 101560 -82.3454 -16.1346 -81.3767 -24.8138 27.7294 -17.683 71.5427 -72.9154 -38.0619 GPRESSAVG: 101560 -85.1755 -13.1569 -89.3047 -27.146 28.6461 -15.0296 76.471 -68.6063 -36.2117 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 101560 CPU: 604.522, 0.00568059/step Wall: 604.522, 0.00568059/step, 0.000694294 hours remaining, 246.058594 MB of memory in use. ENERGY: 101560 3126.4008 16571.6177 14446.5335 190.9890 -221567.6367 5554.1556 102.6602 0.0000 39214.0699 -142361.2099 225.3638 -181575.2798 -142084.3764 224.6723 -38.9912 -12.7381 745718.3252 -30.8926 -30.9137 PRESSURE: 101600 -190.61 155.948 -275.335 152.112 -173.925 34.7617 -209.803 59.3223 -55.1357 GPRESSURE: 101600 -190.825 138.021 -256.439 128.891 -87.0796 67.1223 -113.204 102.185 -58.217 PRESSAVG: 101600 -18.2376 65.543 -114.656 40.4996 41.3171 -29.722 -12.1305 -37.2603 66.169 GPRESSAVG: 101600 -16.1049 57.7409 -111.857 38.2038 41.5777 -28.9961 -11.8896 -38.0045 63.033 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 101600 CPU: 604.749, 0.00569128/step Wall: 604.749, 0.00569129/step, 0.000632365 hours remaining, 246.015625 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: 101600 3124.2148 16587.0671 14482.0950 199.4680 -221578.2284 5759.8265 97.8391 0.0000 39042.6725 -142285.0453 224.3788 -181327.7178 -142015.4946 224.4644 -139.8903 -112.0405 746280.3385 29.7495 29.5019 PRESSURE: 101640 -165.793 47.2528 -18.0468 38.4092 124.981 -148.954 -40.9633 -65.9033 -36.6928 GPRESSURE: 101640 -49.0948 -58.9754 76.8155 65.1466 58.2594 -218.606 -88.7063 -17.179 14.2815 PRESSAVG: 101640 -27.3374 9.31337 -166.062 10.2294 46.4091 55.1291 -150.218 103.735 -34.1006 GPRESSAVG: 101640 -25.1895 3.11662 -166.72 13.4142 45.9128 44.761 -141.795 98.5928 -34.059 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 101640 CPU: 604.977, 0.00570374/step Wall: 604.977, 0.00570374/step, 0.000570374 hours remaining, 246.101562 MB of memory in use. ENERGY: 101640 3121.8344 16695.0847 14466.5850 194.1250 -221778.6551 5889.2726 93.7721 0.0000 39027.0334 -142290.9480 224.2889 -181317.9814 -142021.7983 224.9369 -25.8347 7.8154 745538.4716 -5.0096 -4.4452 PRESSURE: 101680 -243.323 33.7683 -35.3889 -9.10335 24.2065 202.489 -133.578 287.12 81.1229 GPRESSURE: 101680 -300.52 98.8272 -87.194 54.8672 113.388 228.972 -125.561 254.608 130.801 PRESSAVG: 101680 -72.9326 65.7707 -18.2084 38.5262 89.9202 -178.406 -76.1932 -80.672 32.0829 GPRESSAVG: 101680 -75.6475 71.4665 -16.1869 46.4686 92.1354 -172.141 -84.1721 -74.736 32.0175 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 101680 CPU: 605.205, 0.00570374/step Wall: 605.205, 0.00570374/step, 0.000506999 hours remaining, 246.101562 MB of memory in use. ENERGY: 101680 3140.8662 16572.9420 14464.9005 195.6081 -221555.4878 5770.7530 94.1061 0.0000 39110.7303 -142205.5816 224.7699 -181316.3118 -141927.6072 225.1760 -45.9980 -18.7773 745821.1899 16.3569 16.1685 PRESSURE: 101720 -186.54 -2.3809 198.507 -53.3847 13.3897 -9.42686 138.246 25.5667 -71.2699 GPRESSURE: 101720 -78.4473 53.281 157.288 -29.3329 15.9117 -34.4531 207.693 72.714 -77.4125 PRESSAVG: 101720 -64.244 -3.45747 104.957 -55.0593 -16.3586 23.3259 14.9186 83.6305 7.15562 GPRESSAVG: 101720 -59.3476 7.20954 106.603 -62.6761 -22.2448 27.2325 16.2548 76.751 8.71094 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 101720 CPU: 605.434, 0.00571281/step Wall: 605.434, 0.00571281/step, 0.000444329 hours remaining, 246.101562 MB of memory in use. ENERGY: 101720 3185.5094 16477.6079 14466.3332 205.9915 -221448.9645 5726.0148 97.1438 0.0000 39059.2482 -142231.1158 224.4740 -181290.3640 -141958.6311 224.8033 -81.4735 -46.6494 745845.4151 -24.4823 -24.2938 PRESSURE: 101760 93.8561 70.4992 -130.459 51.2698 -270.502 2.54116 -127.954 -27.311 -54.9144 GPRESSURE: 101760 67.5339 -6.50316 -141.763 68.6827 -193.192 92.264 -102.84 -83.4305 -31.1205 PRESSAVG: 101760 -9.75972 13.0435 90.9351 -24.4574 26.8725 -12.3689 58.5325 -22.9628 8.64645 GPRESSAVG: 101760 -9.61858 15.6854 86.7796 -31.4567 29.1644 -15.5394 68.0401 -24.3646 4.60351 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 101760 CPU: 605.661, 0.00566514/step Wall: 605.661, 0.00566513/step, 0.000377676 hours remaining, 246.062500 MB of memory in use. ENERGY: 101760 3188.4029 16579.6150 14472.8664 212.9291 -221440.2090 5637.1076 97.5064 0.0000 39045.3654 -142206.4162 224.3943 -181251.7816 -141942.2432 225.2215 -77.1868 -52.2594 746175.7376 8.5864 8.0498 PRESSURE: 101800 402.705 -108.168 187.74 -104.213 -110.273 -16.1454 222.521 -55.4108 -78.0226 GPRESSURE: 101800 408.74 -142.63 203.621 -19.8616 -69.9036 -56.0744 285.843 -133.729 -44.5921 PRESSAVG: 101800 -27.5982 40.7019 -7.78949 34.0662 -7.46332 -77.9117 23.9663 -111.144 33.6673 GPRESSAVG: 101800 -29.9627 30.4676 -5.02649 43.5583 -8.98243 -78.8903 14.609 -105.823 38.5134 TIMING: 101800 CPU: 605.888, 0.00568928/step Wall: 605.888, 0.00568929/step, 0.000316072 hours remaining, 246.062500 MB of memory in use. ENERGY: 101800 3144.2460 16627.4222 14409.0962 190.2453 -221547.5634 5795.2037 94.1590 0.0000 39074.3958 -142212.7953 224.5611 -181287.1911 -141932.7616 224.7240 71.4696 98.0813 745554.8940 -0.4647 -0.1439 PRESSURE: 101840 -46.6585 25.1225 -99.1992 21.9785 -192.338 -31.5598 -32.7893 -44.6912 -95.6786 GPRESSURE: 101840 -42.1112 -61.1925 -21.4872 64.2362 -92.6586 61.2745 -71.974 29.6702 -108.46 PRESSAVG: 101840 -51.8802 3.97842 -20.3794 11.5408 90.6592 -116.836 28.2035 -148.962 -45.5012 GPRESSAVG: 101840 -55.8 6.63112 -21.3786 9.90201 98.1993 -115.053 25.9719 -157.908 -47.7924 TIMING: 101840 CPU: 606.118, 0.00575285/step Wall: 606.118, 0.00575285/step, 0.000255682 hours remaining, 246.062500 MB of memory in use. ENERGY: 101840 3091.2363 16677.1657 14480.5351 201.7941 -221565.6913 5642.6343 94.1722 0.0000 39093.9652 -142284.1883 224.6736 -181378.1535 -142009.2346 224.5149 -111.5583 -81.0767 745928.7607 -2.2407 -1.7977 PRESSURE: 101880 11.6505 -8.16172 22.1659 12.6334 -169.054 -51.4778 67.8552 -124.868 321.293 GPRESSURE: 101880 64.213 29.8503 57.0519 31.4153 -160.3 -14.721 22.5275 -212.836 339.198 PRESSAVG: 101880 75.6248 -70.06 -137.672 -66.9115 -64.9585 33.1406 -74.3234 -8.76236 27.5761 GPRESSAVG: 101880 76.2037 -72.2273 -127.67 -66.3951 -70.9333 27.0429 -68.4778 -4.33293 32.3166 TIMING: 101880 CPU: 606.348, 0.00574294/step Wall: 606.348, 0.00574294/step, 0.000191431 hours remaining, 246.101562 MB of memory in use. ENERGY: 101880 3099.0496 16558.3635 14476.1835 201.5111 -221840.2328 6098.5643 104.0523 0.0000 39068.2401 -142234.2684 224.5257 -181302.5085 -141958.4273 224.6174 54.6296 81.0371 746366.4828 12.7474 12.5290 PRESSURE: 101920 -161.273 132.829 -137.109 177.537 -275.49 156.822 -160.158 108.173 -490.066 GPRESSURE: 101920 -167.441 128.057 -154.856 73.0462 -196.879 137.519 -107.439 129.216 -470.867 PRESSAVG: 101920 71.6425 89.3176 -13.9138 120.028 30.0096 56.0786 -10.7795 -8.8669 -38.6762 GPRESSAVG: 101920 73.9346 85.5396 -24.8495 113.891 32.4533 59.2159 -17.2713 -6.05002 -41.7812 TIMING: 101920 CPU: 606.578, 0.00574548/step Wall: 606.578, 0.00574548/step, 0.000127677 hours remaining, 246.101562 MB of memory in use. ENERGY: 101920 3157.1623 16486.3243 14501.0881 184.0476 -221618.3909 5965.4537 101.6801 0.0000 39035.8804 -142186.7543 224.3397 -181222.6347 -141912.8315 224.9372 -308.9431 -278.3956 747573.4095 20.9920 21.5356 PRESSURE: 101960 -59.6821 -144.338 -120.727 -63.7964 -315.693 -307.498 -167.88 -281.817 132.333 GPRESSURE: 101960 -120.68 -71.6765 -151.595 -96.4214 -230.97 -285.872 -116.75 -153.581 190.213 PRESSAVG: 101960 130.454 -39.3984 -108.671 30.0518 -156.624 -58.053 -137.689 -79.9644 -14.8996 GPRESSAVG: 101960 128.551 -24.0675 -101.381 33.4445 -156.216 -59.3104 -136.226 -80.6159 -14.7994 TIMING: 101960 CPU: 606.805, 0.00566915/step Wall: 606.805, 0.00566914/step, 6.29905e-05 hours remaining, 246.101562 MB of memory in use. ENERGY: 101960 3062.1876 16615.8475 14465.1274 200.5889 -221633.2198 5888.2534 111.5333 0.0000 39077.6255 -142212.0562 224.5797 -181289.6817 -141935.3497 224.2581 -81.0141 -53.8125 746921.0346 -13.6898 -14.1548 PRESSURE: 102000 -69.0817 -212.165 218.421 -142.66 58.1009 149.536 116.51 219.642 -82.4717 GPRESSURE: 102000 -8.67449 -215.467 211.036 -157.073 46.5891 176.563 143.195 138.341 -62.8828 PRESSAVG: 102000 31.4478 -63.9868 96.7312 14.9457 -23.5948 -16.4486 14.1082 44.0332 36.254 GPRESSAVG: 102000 37.4747 -74.9631 91.275 8.54708 -29.4416 -19.3049 17.7367 46.1289 36.8296 TIMING: 102000 CPU: 607.035, 0.0057516/step Wall: 607.035, 0.00575161/step, 0 hours remaining, 246.101562 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: 102000 3106.6947 16528.0908 14442.0317 194.4827 -221664.3244 5860.3667 99.6378 0.0000 39188.4978 -142244.5221 225.2168 -181433.0199 -141971.9061 224.7091 -31.1508 -8.3228 746319.0527 14.7024 14.9542 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 102000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 102000 WRITING COORDINATES TO RESTART FILE AT STEP 102000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 102000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 229 TCL: Setting parameter langevinpistontemp to 229 TCL: Running for 600 steps PRESSURE: 102000 -70.376 -209.922 219.512 -140.416 51.1484 152.018 117.601 222.124 -84.6127 GPRESSURE: 102000 -8.65434 -215.268 210.871 -156.874 46.2426 176.519 143.031 138.296 -63.6067 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 102000 3106.6947 16528.0908 14442.0317 194.4827 -221664.3238 5860.3666 99.6378 0.0000 39187.5085 -142245.5109 225.2112 -181433.0195 -141967.8230 225.2112 -34.6134 -8.6728 746319.0527 -34.6134 -8.6728 PRESSURE: 102040 -113.002 -91.0629 -44.9713 -57.898 -17.7033 -256.7 -156.54 -163.378 -721.816 GPRESSURE: 102040 -146.237 -17.378 -98.3581 -0.944758 59.154 -282.686 -107.37 -69.341 -678.816 PRESSAVG: 102040 -76.2753 -65.7622 126.797 -19.432 91.3271 -48.2157 15.8264 25.9991 -15.0182 GPRESSAVG: 102040 -83.1085 -64.7797 123.838 -10.4637 98.1785 -44.5283 20.4522 25.3882 -14.5553 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102040 CPU: 607.304, 0.00564641/step Wall: 607.304, 0.00564641/step, 0.00087833 hours remaining, 246.101562 MB of memory in use. ENERGY: 102040 3111.0659 16681.0685 14483.4936 202.6757 -221353.2531 5640.9644 93.7823 0.0000 38954.4162 -142185.7866 223.8716 -181140.2027 -141915.2846 224.6330 -284.1739 -255.2995 746789.0630 0.0112 0.1716 PRESSURE: 102080 -238.237 -142.372 -68.6645 -141.627 -293.53 67.7233 -193.097 192.551 14.0704 GPRESSURE: 102080 -115.781 -141.963 -69.4696 -72.3968 -280.628 54.5704 -69.241 109.523 -30.7163 PRESSAVG: 102080 20.4358 -96.4962 83.5349 -79.1487 9.98402 -95.0016 -36.8177 13.3108 -28.8853 GPRESSAVG: 102080 24.3499 -98.6812 89.1534 -83.8803 8.0667 -95.5149 -44.9943 14.1801 -30.243 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102080 CPU: 607.537, 0.00583857/step Wall: 607.537, 0.00583857/step, 0.000843349 hours remaining, 246.101562 MB of memory in use. ENERGY: 102080 3090.8856 16460.2179 14533.6261 191.6407 -221479.2417 5684.1871 98.1874 0.0000 39237.2066 -142183.2902 225.4968 -181420.4967 -141904.3308 224.7350 -172.5656 -142.3753 746341.4678 0.5115 0.7245 PRESSURE: 102120 -140.403 -45.0965 -173.979 -60.3608 -17.4829 22.6631 -257.598 137.165 -90.1958 GPRESSURE: 102120 -147.253 -109.473 -201.965 -93.5685 7.49148 -10.2684 -273.435 113.559 -14.5817 PRESSAVG: 102120 -29.0632 -118.596 25.2346 -127.405 -15.8826 -68.8617 -83.9449 65.7235 -7.84477 GPRESSAVG: 102120 -29.6178 -108.438 29.5459 -130.033 -17.0789 -64.6837 -82.6562 60.7058 -6.85104 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102120 CPU: 607.767, 0.00573031/step Wall: 607.767, 0.00573031/step, 0.000764041 hours remaining, 246.058594 MB of memory in use. ENERGY: 102120 3084.8422 16457.4089 14553.4182 191.8251 -221497.8541 5653.2375 103.7538 0.0000 39299.8222 -142153.5463 225.8566 -181453.3684 -141867.8260 224.5275 -82.6939 -51.4477 746705.4416 -17.5968 -17.8492 PRESSURE: 102160 -40.2729 -159.512 205.136 -200.762 190.265 93.2449 201.891 112.616 -42.8614 GPRESSURE: 102160 79.9153 -180.49 253.578 -190.667 154.178 39.1377 211.993 81.2055 -47.1257 PRESSAVG: 102160 -129.749 40.5287 33.2543 16.0754 124.53 -4.42538 -10.9672 62.8993 22.7398 GPRESSAVG: 102160 -122.623 33.5313 29.1298 19.8018 120.416 0.435748 -12.3958 56.9868 19.1352 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102160 CPU: 607.998, 0.00578214/step Wall: 607.998, 0.00578214/step, 0.000706706 hours remaining, 246.050781 MB of memory in use. ENERGY: 102160 3164.0324 16522.1956 14500.0658 186.7357 -221804.4866 6105.8760 98.3993 0.0000 39098.4063 -142128.7756 224.6991 -181227.1819 -141851.3377 224.7635 35.7101 62.3226 746787.4802 5.8402 5.6425 PRESSURE: 102200 197.256 8.73829 -61.6828 -64.7297 -101.244 -82.6243 -32.9617 -72.576 -253.673 GPRESSURE: 102200 177.535 -8.49665 3.27865 -48.3026 4.7763 -100.795 -94.4449 -108.486 -238.796 PRESSAVG: 102200 -135.492 -20.9603 60.5531 -76.4169 32.6565 -26.4207 75.5941 -14.8518 -13.1431 GPRESSAVG: 102200 -141.716 -24.5777 56.9979 -80.1299 39.7326 -34.1443 77.628 -11.2199 -13.6997 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102200 CPU: 608.229, 0.00577731/step Wall: 608.229, 0.00577731/step, 0.000641923 hours remaining, 246.093750 MB of memory in use. ENERGY: 102200 3158.6367 16491.4398 14535.7282 201.5196 -221944.9633 5996.5450 98.3790 0.0000 39412.1349 -142050.5800 226.5021 -181462.7150 -141774.8753 225.1629 -52.5535 -18.8284 746470.5661 -38.6597 -38.5611 PRESSURE: 102240 -346.807 -51.7959 -68.1679 -104.587 80.1302 -7.09829 -41.366 7.02347 168.684 GPRESSURE: 102240 -239.565 -68.7259 27.8908 -126.622 30.9603 24.5685 -21.1393 4.03299 200.47 PRESSAVG: 102240 -94.9886 90.781 -42.3925 19.0793 43.2191 17.7585 -5.27034 27.6954 11.4885 GPRESSAVG: 102240 -96.5861 94.5877 -43.415 20.4539 41.5116 20.698 -12.2015 29.4041 15.1425 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102240 CPU: 608.458, 0.00573926/step Wall: 608.458, 0.00573925/step, 0.000573925 hours remaining, 246.093750 MB of memory in use. ENERGY: 102240 3108.5376 16523.3268 14539.8349 201.2610 -221714.2832 5992.5329 100.1599 0.0000 39212.3447 -142036.2856 225.3539 -181248.6303 -141765.6845 225.9414 -32.6642 -2.7116 746211.5410 -13.4270 -13.3107 PRESSURE: 102280 -189.288 200.257 178.063 148.904 -166.273 306.865 172.713 279.229 -28.9745 GPRESSURE: 102280 -175.468 172.527 110.803 73.5628 -109.694 299 180.98 237.874 -16.9359 PRESSAVG: 102280 -9.01021 108.274 15.1392 55.1618 11.2251 53.9855 29.9957 54.7903 51.7821 GPRESSAVG: 102280 -15.7152 102 15.6573 51.3411 15.6866 56.8946 28.6053 58.2413 53.3432 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102280 CPU: 608.685, 0.00566891/step Wall: 608.685, 0.00566892/step, 0.000503904 hours remaining, 246.093750 MB of memory in use. ENERGY: 102280 3197.5488 16514.0551 14508.6408 185.9391 -221344.8753 5657.3164 103.5251 0.0000 39176.2946 -142001.5554 225.1467 -181177.8500 -141730.2675 225.0871 -128.1786 -100.6991 746875.2084 17.9990 17.7715 PRESSURE: 102320 -533.965 91.6045 -19.8574 80.1714 -225.877 -188.306 -31.0776 -240.512 -139.046 GPRESSURE: 102320 -480.817 99.2059 -79.4308 -18.8606 -175.669 -123.371 -14.2779 -130.941 -158.513 PRESSAVG: 102320 41.212 36.3461 44.4431 7.89647 63.2848 -117.198 20.2629 -154.454 19.3474 GPRESSAVG: 102320 46.391 44.5409 45.5065 15.5818 60.6447 -112.109 30.6955 -153.907 16.4453 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102320 CPU: 608.912, 0.00566232/step Wall: 608.912, 0.00566232/step, 0.000440403 hours remaining, 246.097656 MB of memory in use. ENERGY: 102320 3126.4907 16572.1234 14490.6283 201.3597 -221506.1636 5699.5516 103.1535 0.0000 39358.9429 -141953.9137 226.1964 -181312.8565 -141678.6398 225.7338 -299.6292 -271.6660 746437.1561 41.2814 41.1603 PRESSURE: 102360 -125.032 -151.991 -118.567 -186.963 -141.32 -31.486 -106.505 -103.735 -610.132 GPRESSURE: 102360 -114.557 -26.7206 -161.504 -137.045 -121.662 -18.9302 -68.3547 -108.018 -545.664 PRESSAVG: 102360 -116.039 19.4138 -33.2685 -4.03366 23.304 -13.5882 -17.7555 -79.1055 27.8161 GPRESSAVG: 102360 -115.965 17.5075 -34.264 -8.65479 20.5465 -29.0323 -25.4995 -77.8215 31.0788 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102360 CPU: 609.142, 0.00574897/step Wall: 609.142, 0.00574897/step, 0.000383265 hours remaining, 246.097656 MB of memory in use. ENERGY: 102360 3092.1574 16572.8718 14544.1537 191.0827 -221432.2917 5791.0307 99.5274 0.0000 39187.0460 -141954.4220 225.2085 -181141.4680 -141680.3686 225.7858 -292.1612 -260.6279 746100.6289 -21.6398 -21.4467 PRESSURE: 102400 110.358 261.217 74.9714 224.34 -225.071 48.0629 60.2066 -5.80687 -285.653 GPRESSURE: 102400 103.096 206.313 93.1178 124.515 -160.433 28.2108 57.3295 -66.0444 -252.904 PRESSAVG: 102400 24.159 99.2757 -45.0038 60.7672 -33.0122 2.03714 -51.0177 -68.6498 61.4464 GPRESSAVG: 102400 25.5332 105.887 -36.284 57.4777 -31.3082 8.69755 -57.499 -70.3139 59.077 TIMING: 102400 CPU: 609.37, 0.00570846/step Wall: 609.37, 0.00570846/step, 0.000317137 hours remaining, 246.097656 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: 102400 3099.2819 16563.8189 14551.8685 194.2453 -221563.6384 5776.4662 91.9725 0.0000 39372.4312 -141913.5539 226.2739 -181285.9851 -141631.9892 225.0126 -133.4556 -103.4136 745843.4933 17.5311 17.7673 PRESSURE: 102440 -49.7515 50.5322 230.528 5.22677 42.7344 48.2501 168.258 -34.4449 -26.2671 GPRESSURE: 102440 11.6648 103.733 201.403 1.65201 13.5806 98.7615 191.648 20.4745 32.8714 PRESSAVG: 102440 -16.9861 18.8805 95.5819 -21.5629 9.16629 56.377 56.5058 -10.4082 -59.0421 GPRESSAVG: 102440 -13.508 12.6022 86.3193 -23.7067 4.72083 49.5056 73.5314 -5.98597 -58.402 TIMING: 102440 CPU: 609.597, 0.00566733/step Wall: 609.597, 0.00566733/step, 0.000251881 hours remaining, 246.097656 MB of memory in use. ENERGY: 102440 3172.6400 16588.0957 14549.2982 198.8047 -221866.3689 6183.0525 88.3262 0.0000 39284.4018 -141801.7497 225.7680 -181086.1515 -141532.2179 225.5108 -11.0947 19.3722 746457.3833 -22.2873 -22.3964 PRESSURE: 102480 -313.836 -68.0102 35.5944 -98.3342 -53.3982 246.737 -91.959 235.624 -106.667 GPRESSURE: 102480 -271.614 -72.9673 -57.333 -61.1657 24.8761 185.645 -70.3499 209.688 -136.475 PRESSAVG: 102480 3.23895 89.5245 93.5023 49.2281 72.5633 193.886 -5.62777 140.458 -4.59008 GPRESSAVG: 102480 -5.13194 93.6137 91.6522 50.0614 76.0301 201.959 -11.2937 129.092 0.460018 TIMING: 102480 CPU: 609.827, 0.00575793/step Wall: 609.827, 0.00575793/step, 0.000191931 hours remaining, 246.101562 MB of memory in use. ENERGY: 102480 3174.3751 16540.3862 14448.9328 196.6333 -221522.2004 5845.3532 92.6593 0.0000 39442.4609 -141781.3996 226.6764 -181223.8605 -141510.1399 226.3708 -157.9669 -127.7377 746430.9605 23.7374 23.7861 PRESSURE: 102520 57.3423 -8.65597 130.237 -47.665 -264.203 72.7981 18.8322 130.751 260.421 GPRESSURE: 102520 108.591 25.2791 26.4279 -71.0124 -274.448 128.21 -14.419 27.7346 294.506 PRESSAVG: 102520 -15.3363 16.5789 107.98 -12.9732 -20.2473 74.7198 -17.4895 104.484 -62.6345 GPRESSAVG: 102520 -7.20632 6.16026 110.947 -5.73065 -23.5242 72.2088 -12.1085 110.143 -67.0886 TIMING: 102520 CPU: 610.054, 0.00567783/step Wall: 610.054, 0.00567783/step, 0.000126174 hours remaining, 246.101562 MB of memory in use. ENERGY: 102520 3107.6629 16746.7522 14439.3024 181.5737 -221234.4040 5588.1117 103.0317 0.0000 39343.5667 -141724.4026 226.1080 -181067.9693 -141443.0493 226.1116 17.8535 42.8833 746932.3063 -32.7394 -32.6064 PRESSURE: 102560 33.7558 302.675 117.383 252.295 -79.6681 -25.692 77.6284 4.22256 127.037 GPRESSURE: 102560 46.0717 242.38 67.4862 226.913 -62.5091 -0.452252 111.657 20.1893 178.634 PRESSAVG: 102560 -28.8296 -40.8354 112.463 -89.4102 27.6632 -28.4393 32.9671 22.3663 36.3734 GPRESSAVG: 102560 -29.5606 -46.8493 124.149 -78.2842 27.5085 -22.3765 21.3651 19.5702 36.8794 TIMING: 102560 CPU: 610.281, 0.00565909/step Wall: 610.281, 0.00565909/step, 6.28788e-05 hours remaining, 246.105469 MB of memory in use. ENERGY: 102560 3170.5601 16527.3951 14479.1066 207.6028 -221357.0208 5773.8816 101.2672 0.0000 39380.9645 -141716.2428 226.3229 -181097.2073 -141447.4539 226.1688 27.0417 54.0656 745875.9089 11.7357 11.6091 PRESSURE: 102600 -8.18202 -218.178 -88.3531 -271.66 101.897 24.5213 -6.03022 -68.1385 75.0728 GPRESSURE: 102600 61.3176 -312.622 -86.4859 -212.703 45.828 40.1555 63.2043 -24.5342 149.291 PRESSAVG: 102600 18.3775 15.6106 59.6586 -37.4741 52.5753 -53.3387 82.7507 -88.2675 1.34247 GPRESSAVG: 102600 19.0311 18.2763 58.0445 -49.1847 52.9836 -60.0562 93.7594 -87.3196 -0.38984 TIMING: 102600 CPU: 610.508, 0.00567734/step Wall: 610.508, 0.00567734/step, 0 hours remaining, 246.101562 MB of memory in use. ENERGY: 102600 3114.8109 16727.0603 14470.9479 201.9069 -221355.4707 5724.8363 97.6922 0.0000 39417.5382 -141600.6779 226.5331 -181018.2162 -141325.3204 226.1853 56.2626 85.4788 746524.4423 24.0984 23.8750 TCL: Setting parameter langevintemp to 230 TCL: Setting parameter langevinpistontemp to 230 TCL: Running for 600 steps PRESSURE: 102600 -4.34357 -219.605 -87.6227 -273.087 101.799 27.2863 -5.29996 -65.3734 71.4721 GPRESSURE: 102600 62.3317 -312.598 -86.7108 -212.679 44.9016 40.158 62.9792 -24.5317 149.587 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 102600 3114.8109 16727.0603 14470.9479 201.9069 -221355.4714 5724.8363 97.6922 0.0000 39416.5246 -141601.6922 226.5273 -181018.2168 -141329.1262 226.5273 56.3091 85.6066 746524.4423 56.3091 85.6066 PRESSURE: 102640 -314.661 -227.534 96.7095 -264.351 -534.379 -34.0056 199.729 -156.244 270.781 GPRESSURE: 102640 -263.001 -186.17 189.896 -157.283 -429.308 -47.7002 125.006 -167.907 208.492 PRESSAVG: 102640 22.326 -94.7896 3.77979 -141.845 10.9426 34.522 106.634 -77.6745 19.6237 GPRESSAVG: 102640 19.3486 -94.2601 -1.62153 -131.961 17.5787 39.0761 97.894 -72.4398 16.2861 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102640 CPU: 610.747, 0.00568206/step Wall: 610.747, 0.00568205/step, 0.000883875 hours remaining, 246.101562 MB of memory in use. ENERGY: 102640 3133.1339 16578.6688 14470.0453 189.3548 -220921.5586 5424.9038 103.8430 0.0000 39378.0098 -141643.5993 226.3060 -181021.6091 -141365.3243 226.4039 -192.7529 -161.2723 747152.2825 17.6308 17.7378 PRESSURE: 102680 118.259 -63.909 35.2937 -117.222 -193.14 89.0295 142.607 -15.0711 -81.1877 GPRESSURE: 102680 84.0928 -34.6046 -3.93137 -40.0888 -154.945 142.507 227.238 49.3865 -11.1318 PRESSAVG: 102680 -4.54616 40.5331 -47.7494 -3.23317 -65.0356 -4.87653 51.3087 -116.04 -32.9407 GPRESSAVG: 102680 -12.3939 53.0263 -52.0501 -19.7128 -63.9385 -14.4977 62.9606 -105.996 -25.8145 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102680 CPU: 610.972, 0.00563165/step Wall: 610.972, 0.00563165/step, 0.000813461 hours remaining, 246.101562 MB of memory in use. ENERGY: 102680 3163.8197 16587.0827 14464.3437 200.6965 -221358.9777 5873.1468 92.9834 0.0000 39426.8993 -141550.0057 226.5869 -180976.9049 -141269.5256 226.2799 -52.0229 -27.3281 746750.0730 -34.1742 -34.0490 PRESSURE: 102720 -64.6724 16.181 -3.405 -32.303 282.108 -102.877 54.0393 -159.17 -135.492 GPRESSURE: 102720 -27.5641 -66.0091 -64.6273 74.8298 329.639 -100.181 89.4038 -82.5423 -124.157 PRESSAVG: 102720 -11.2755 30.9217 4.41457 -27.3473 -50.777 83.7603 100.714 -8.54917 45.1172 GPRESSAVG: 102720 -6.4744 27.5007 8.94101 -20.1092 -54.7327 84.1599 91.3418 -19.8164 43.6302 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102720 CPU: 611.2, 0.00568782/step Wall: 611.2, 0.00568782/step, 0.000758375 hours remaining, 246.101562 MB of memory in use. ENERGY: 102720 3080.0654 16673.4299 14452.3245 205.0428 -221228.2156 5866.2642 93.9748 0.0000 39251.2432 -141605.8708 225.5774 -180857.1140 -141326.9126 226.3650 27.3145 59.3061 747021.8796 -5.6451 -5.8590 PRESSURE: 102760 66.5456 -121.627 -127.372 -141.167 50.1923 43.8109 -128.205 98.4498 -398.458 GPRESSURE: 102760 77.6104 -105.915 -83.8883 -84.789 62.201 -28.4746 -174.181 99.1151 -337.482 PRESSAVG: 102760 69.4932 -45.6376 -78.7891 -71.6916 -8.2831 -31.0873 -63.4495 -35.4025 -63.9899 GPRESSAVG: 102760 72.7124 -58.1402 -81.6154 -75.5087 -9.53505 -30.0852 -61.5979 -28.1977 -66.511 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102760 CPU: 611.428, 0.0057021/step Wall: 611.428, 0.0057021/step, 0.000696923 hours remaining, 246.101562 MB of memory in use. ENERGY: 102760 3123.0567 16568.8424 14504.3199 195.9932 -221040.5920 5683.1715 100.5652 0.0000 39304.9796 -141559.6635 225.8863 -180864.6431 -141278.9604 225.7965 -93.9066 -65.8903 745954.9525 -0.9266 -1.1112 PRESSURE: 102800 88.3715 -49.7988 120.995 -41.9998 -383.078 -68.3472 130.714 -50.6631 155.835 GPRESSURE: 102800 118.311 -9.36216 92.1983 -58.4094 -279.828 -53.4671 28.998 94.434 114.446 PRESSAVG: 102800 -13.4527 -39.3015 63.2505 -52.4739 24.3088 -37.7485 68.9056 10.0945 47.219 GPRESSAVG: 102800 -17.2041 -26.6989 66.6595 -59.3714 27.6276 -34.8573 65.0083 5.97777 47.0441 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102800 CPU: 611.655, 0.00567833/step Wall: 611.655, 0.00567833/step, 0.000630925 hours remaining, 246.101562 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: 102800 3133.1398 16610.8091 14472.3305 203.2048 -221179.4758 5625.5354 103.8944 0.0000 39571.2156 -141459.3462 227.4163 -181030.5618 -141183.3622 226.1709 -46.2904 -15.6907 746371.7489 19.3584 19.1559 PRESSURE: 102840 136.574 -86.0471 -61.3398 -90.267 -41.1797 199.223 -52.3474 127.253 -50.2685 GPRESSURE: 102840 132.698 -108.285 -160.517 -57.2843 -13.4963 123.866 106.758 107.698 8.09757 PRESSAVG: 102840 -33.8324 -71.1391 -29.7414 -63.9616 55.4211 70.3808 -20.188 35.849 -2.57815 GPRESSAVG: 102840 -31.27 -78.0738 -29.0975 -55.8118 51.4272 63.2476 -19.1501 34.731 0.783238 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102840 CPU: 611.882, 0.0056797/step Wall: 611.882, 0.00567971/step, 0.000567971 hours remaining, 246.101562 MB of memory in use. ENERGY: 102840 3163.9920 16585.1872 14491.9386 219.5418 -220986.0873 5564.4703 104.0361 0.0000 39319.9348 -141536.9865 225.9722 -180856.9213 -141270.5241 226.8397 15.0419 42.4332 746478.5436 6.3368 6.9801 PRESSURE: 102880 -137.434 -13.9871 -35.417 -79.7741 -187.545 199.166 -42.0319 113.216 241.382 GPRESSURE: 102880 -102.716 27.2692 -15.6948 -142.315 -111.685 249.412 -5.90981 128.538 223.46 PRESSAVG: 102880 7.40052 -91.3095 52.7719 -125.796 17.1988 66.4725 55.0061 -20.8165 1.05663 GPRESSAVG: 102880 9.54801 -86.4257 48.307 -126.333 19.4456 74.6294 60.0687 -21.8995 -3.70785 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102880 CPU: 612.11, 0.00568626/step Wall: 612.11, 0.00568625/step, 0.000505445 hours remaining, 246.101562 MB of memory in use. ENERGY: 102880 3223.8876 16635.5506 14464.7183 200.5249 -221197.4230 5752.4641 98.2198 0.0000 39363.2728 -141458.7847 226.2213 -180822.0575 -141190.5613 226.0142 -27.8657 3.0196 745757.4457 8.5520 8.4286 PRESSURE: 102920 -390.71 -23.6032 68.2759 -61.9691 -252.291 54.5613 54.4585 42.3776 -664.152 GPRESSURE: 102920 -373.258 60.8449 86.3597 -129.102 -219.669 -76.9873 -67.2184 213.849 -623.356 PRESSAVG: 102920 -27.8487 7.88641 49.4486 -47.4638 54.3526 133.084 39.6837 78.555 -36.764 GPRESSAVG: 102920 -28.6791 8.22305 48.7104 -49.5571 51.375 130.756 34.6622 87.4797 -33.5539 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102920 CPU: 612.339, 0.00573909/step Wall: 612.339, 0.00573908/step, 0.000446373 hours remaining, 246.101562 MB of memory in use. ENERGY: 102920 3152.4994 16674.8484 14470.4837 186.2719 -221067.9445 5634.8659 95.2350 0.0000 39383.5185 -141470.2218 226.3376 -180853.7403 -141189.2132 226.6602 -435.7175 -405.4275 747095.3384 -3.4200 -3.6193 PRESSURE: 102960 -513.461 -82.6223 60.077 -64.3966 -271.584 -170.352 37.862 -138.561 -305.144 GPRESSURE: 102960 -416.823 -169.314 86.265 -29.5866 -240.185 -163.15 -93.688 -194.818 -342.231 PRESSAVG: 102960 -64.6961 -105.164 -18.5549 -116.767 -16.7312 -19.0096 -36.8319 -6.23292 15.2767 GPRESSAVG: 102960 -64.587 -103.305 -10.3258 -116.52 -12.4136 -23.1274 -42.9315 -29.7767 11.5683 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102960 CPU: 612.567, 0.00570359/step Wall: 612.567, 0.00570359/step, 0.000380239 hours remaining, 246.101562 MB of memory in use. ENERGY: 102960 3203.2502 16669.1739 14485.2259 212.3179 -220964.2296 5536.2163 91.1006 0.0000 39353.4122 -141413.5326 226.1646 -180766.9448 -141134.3088 226.8713 -363.3961 -333.0798 747234.6097 -22.0502 -21.8108 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 103000 WRITING COORDINATES TO RESTART FILE AT STEP 103000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 103000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 103000 -412.44 -233.602 50.9559 -159.683 -310.768 33.0745 20.6144 42.2667 66.7339 GPRESSURE: 103000 -428.6 -207.611 -15.5389 -198.704 -280.659 15.8329 30.8628 -37.3588 129.577 PRESSAVG: 103000 -25.8183 -119.296 -17.9505 -69.6635 30.0899 -25.7653 -37.1157 1.39877 39.6697 GPRESSAVG: 103000 -27.0346 -133.186 -29.6874 -66.5351 25.016 -14.7392 -34.136 9.08246 45.5899 TIMING: 103000 CPU: 612.938, 0.00925164/step Wall: 612.938, 0.00925165/step, 0.00051398 hours remaining, 246.101562 MB of memory in use. ENERGY: 103000 3148.8213 16542.4186 14504.1499 192.0477 -221085.3101 5707.9253 96.3667 0.0000 39530.5405 -141363.0401 227.1826 -180893.5806 -141083.0036 227.2185 -218.8245 -193.2273 746971.9402 14.6471 14.5238 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 103000 PRESSURE: 103040 -317.566 -20.6934 -17.9554 79.4123 -230.476 123.672 -101.401 76.7796 -561.908 GPRESSURE: 103040 -285.644 2.97584 102.878 152.177 -205.259 96.0153 4.14614 91.2686 -529.21 PRESSAVG: 103040 -22.524 -100.594 57.2574 -5.41542 -9.6631 12.2804 -8.14515 -2.37323 44.4681 GPRESSAVG: 103040 -20.8409 -81.5433 60.031 -6.36399 -3.90958 8.47959 3.23496 4.60887 37.702 TIMING: 103040 CPU: 613.165, 0.00568731/step Wall: 613.165, 0.00568731/step, 0.000252769 hours remaining, 246.101562 MB of memory in use. ENERGY: 103040 3192.3648 16717.1527 14537.7427 193.1207 -221035.8076 5565.7849 98.3935 0.0000 39392.5237 -141338.7244 226.3894 -180731.2482 -141065.9102 227.2739 -369.9836 -340.0378 747472.3695 4.0937 4.3172 PRESSURE: 103080 -107.015 -86.4859 -8.4128 -16.761 2.0604 -141.987 -34.1892 -197.634 -286.214 GPRESSURE: 103080 -118.89 -97.5553 -102.213 -96.4737 72.3052 -116.775 -43.9958 -123.171 -274.006 PRESSAVG: 103080 -67.0767 -147.066 26.9446 -63.2235 121.9 6.29507 -32.8692 -42.9392 5.69008 GPRESSAVG: 103080 -70.7772 -154.656 28.8223 -70.7618 124.385 2.62751 -42.0729 -36.0201 6.10801 TIMING: 103080 CPU: 613.395, 0.00575998/step Wall: 613.395, 0.00575997/step, 0.000191999 hours remaining, 246.101562 MB of memory in use. ENERGY: 103080 3154.2515 16534.3050 14537.7950 194.9616 -221260.9954 5833.6965 90.8408 0.0000 39478.2292 -141436.9156 226.8819 -180915.1449 -141156.4776 226.9934 -130.3894 -106.8638 746238.4854 20.1712 19.9054 PRESSURE: 103120 -39.1058 -155.044 -1.86978 -142.129 -184.426 301.869 -17.6917 259.506 -166.314 GPRESSURE: 103120 30.0097 -132.869 37.975 -70.5514 -184.266 263.42 -55.2433 171.326 -142.216 PRESSAVG: 103120 -36.9677 -54.1644 -15.004 -9.8175 -74.3319 127.229 -39.3314 67.2348 16.2803 GPRESSAVG: 103120 -28.8984 -59.7125 -12.8347 -2.60436 -80.3961 127.685 -31.3586 63.0462 16.2124 TIMING: 103120 CPU: 613.624, 0.00570637/step Wall: 613.624, 0.00570637/step, 0.000126808 hours remaining, 246.101562 MB of memory in use. ENERGY: 103120 3116.3377 16560.0700 14520.9034 197.9776 -220918.4500 5464.7491 94.5592 0.0000 39586.3171 -141377.5359 227.5031 -180963.8530 -141098.6906 226.6294 -129.9486 -98.8240 746307.3264 -31.6731 -31.0274 PRESSURE: 103160 -170.22 315.099 -121.789 275.653 -131.234 -143.631 -35.7018 -197.855 -299.866 GPRESSURE: 103160 -120.641 307.831 -160.966 188.347 -174.526 -75.9325 -45.7957 -69.0505 -215.818 PRESSAVG: 103160 56.8937 -1.10568 -99.1227 -25.0103 -33.4067 33.0267 -61.3434 -13.9384 66.518 GPRESSAVG: 103160 46.6468 1.45823 -97.5836 -31.0559 -26.7559 38.2052 -59.0087 -18.6398 69.6422 TIMING: 103160 CPU: 613.855, 0.00577742/step Wall: 613.855, 0.00577742/step, 6.41936e-05 hours remaining, 246.101562 MB of memory in use. ENERGY: 103160 3169.6722 16737.6547 14464.0509 201.2084 -221044.8284 5720.3027 99.9591 0.0000 39373.9975 -141277.9830 226.2829 -180651.9805 -141005.5816 226.9925 -200.4400 -170.3283 745596.0535 30.0017 29.8444 PRESSURE: 103200 -165.673 -41.1061 -201.837 -88.5624 -106.416 59.1013 -96.9534 -44.8591 180.541 GPRESSURE: 103200 -81.5533 45.078 -170.978 -122.342 -151.009 -14.0367 -114.108 52.8766 242.836 PRESSAVG: 103200 -16.5089 -4.03519 -151.896 -48.7282 52.6795 32.5631 -47.3226 -33.3088 -68.0662 GPRESSAVG: 103200 -7.82788 -9.99055 -160.119 -37.9823 44.1118 24.0202 -51.3117 -31.6067 -66.8144 TIMING: 103200 CPU: 614.085, 0.00576671/step Wall: 614.085, 0.00576671/step, 0 hours remaining, 246.101562 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: 103200 3169.3604 16748.7239 14462.7318 204.0384 -221338.9723 5814.8213 97.1309 0.0000 39523.4299 -141318.7358 227.1417 -180842.1657 -141043.1229 227.2742 -30.5160 3.4246 745469.5227 -10.6319 -10.1768 TCL: Setting parameter langevintemp to 231 TCL: Setting parameter langevinpistontemp to 231 TCL: Running for 600 steps PRESSURE: 103200 -165.605 -40.6593 -199.962 -88.1156 -108.531 58.2525 -95.0781 -45.7082 185.398 GPRESSURE: 103200 -81.9519 44.9479 -170.971 -122.472 -151.207 -13.9742 -114.101 52.9389 243.247 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 103200 3169.3604 16748.7239 14462.7318 204.0384 -221338.9726 5814.8212 97.1309 0.0000 39522.4340 -141319.7321 227.1360 -180842.1661 -141044.6315 227.1360 -29.5792 3.3628 745469.5227 -29.5792 3.3628 PRESSURE: 103240 -48.03 81.2512 51.2067 51.3547 -125.813 -1.85666 147.888 -149.878 -52.3142 GPRESSURE: 103240 -80.1928 -41.159 -38.2345 -18.9036 -38.0875 19.516 95.0573 -200.503 -30.6778 PRESSAVG: 103240 -107.766 -19.4939 -88.1231 -52.2626 34.3293 13.9 17.0149 -119.54 104.601 GPRESSAVG: 103240 -107.971 -12.3623 -89.9118 -59.5096 37.7801 20.5143 16.333 -121.956 101.016 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 103240 CPU: 614.331, 0.0058327/step Wall: 614.331, 0.0058327/step, 0.000907309 hours remaining, 246.101562 MB of memory in use. ENERGY: 103240 3114.2634 16683.7761 14514.1336 213.0549 -220789.1574 5531.2406 103.2627 0.0000 39387.9379 -141241.4882 226.3630 -180629.4261 -140956.6233 227.1360 -75.3857 -49.6527 747171.9427 10.3879 10.2751 PRESSURE: 103280 -240.781 -93.2893 -114.408 -81.3497 -103.796 73.6258 -100.805 -16.4858 -84.145 GPRESSURE: 103280 -163.235 -37.7569 -63.189 47.5579 -113.297 36.6312 2.47145 65.0408 -48.6961 PRESSAVG: 103280 69.9131 -3.56516 -9.76407 -24.4541 54.144 -7.4053 47.5735 -131.201 -4.39824 GPRESSAVG: 103280 64.1416 -7.94128 -7.26958 -23.1811 60.092 -13.4659 48.3763 -127.243 -3.67145 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 103280 CPU: 614.562, 0.00577889/step Wall: 614.562, 0.00577889/step, 0.000834729 hours remaining, 246.058594 MB of memory in use. ENERGY: 103280 3217.4764 16611.2361 14470.3790 207.8077 -221042.9727 5665.1030 100.2654 0.0000 39613.6106 -141157.0945 227.6600 -180770.7051 -140880.2747 227.5380 -142.9072 -108.4092 746092.2774 39.8863 40.1874 PRESSURE: 103320 12.6349 184.699 55.3932 199.429 -56.3315 172.588 52.5309 96.3077 327.072 GPRESSURE: 103320 38.7929 87.0444 72.1386 79.9516 -7.77483 215.428 37.2928 87.3628 329.658 PRESSAVG: 103320 -97.7243 35.5615 85.7775 54.091 43.3898 89.0249 73.2273 13.3874 11.7956 GPRESSAVG: 103320 -95.6347 43.4029 92.2813 54.1328 40.4955 95.0899 68.2866 8.21443 13.5188 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 103320 CPU: 614.795, 0.00581442/step Wall: 614.795, 0.00581443/step, 0.000775257 hours remaining, 246.058594 MB of memory in use. ENERGY: 103320 3071.6999 16732.1919 14527.5694 202.7792 -220942.2381 5691.7750 101.0424 0.0000 39523.7840 -141091.3961 227.1437 -180615.1802 -140824.0162 227.7058 94.4585 120.2253 746407.0087 -14.1796 -13.8735 PRESSURE: 103360 304.067 -132.973 -123.067 -123.42 320.954 101.666 -111.978 48.0224 168.061 GPRESSURE: 103360 347.139 -44.6928 -111.373 -84.4118 310.865 22.7412 -128.214 87.8282 239.219 PRESSAVG: 103360 -77.0685 -10.171 33.5463 2.0405 116.055 62.46 36.5161 -7.73531 67.4713 GPRESSAVG: 103360 -75.2171 -12.0512 30.6804 -1.47348 111.75 62.0621 37.1105 -2.99871 69.8146 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 103360 CPU: 615.027, 0.00580373/step Wall: 615.027, 0.00580373/step, 0.000709345 hours remaining, 246.101562 MB of memory in use. ENERGY: 103360 3167.1050 16622.1680 14532.4716 196.5581 -221442.2989 6195.2028 99.8027 0.0000 39621.9982 -141006.9924 227.7082 -180628.9906 -140726.4962 227.5797 264.3605 299.0744 745621.9362 35.4861 35.4491 PRESSURE: 103400 117.507 28.8708 -115.819 0.975125 0.938372 70.9641 -58.2401 37.5453 -119.116 GPRESSURE: 103400 120.398 -103.229 -85.3542 -103.158 70.3133 -22.2816 161.955 73.4544 -107.095 PRESSAVG: 103400 67.9996 -53.3154 -80.2058 -61.3793 -97.5453 98.3034 -40.6141 60.1748 -29.4863 GPRESSAVG: 103400 70.1134 -58.283 -76.0965 -59.4272 -91.062 101.311 -37.9156 55.3531 -37.2025 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 103400 CPU: 615.256, 0.00572816/step Wall: 615.256, 0.00572816/step, 0.000636463 hours remaining, 246.101562 MB of memory in use. ENERGY: 103400 3120.6090 16600.5647 14560.2006 191.6716 -221049.8414 5794.8726 91.1593 0.0000 39707.6886 -140983.0751 228.2006 -180690.7636 -140700.6055 227.8549 -0.2233 27.8721 746921.2370 -19.6773 -19.3837 PRESSURE: 103440 1.04135 7.33517 -315.629 -18.0507 -47.163 -42.3801 -224.983 -49.1094 210.952 GPRESSURE: 103440 43.7195 41.419 -348.273 99.7855 5.92316 -17.3694 -332.658 17.7288 212.045 PRESSAVG: 103440 45.9334 -22.7611 -130.109 -52.7113 -22.6877 65.2693 -65.1507 40.567 3.27261 GPRESSAVG: 103440 45.8033 -20.8845 -139.985 -52.1795 -28.774 62.1805 -69.3551 44.7568 10.1558 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 103440 CPU: 615.485, 0.00572714/step Wall: 615.485, 0.00572714/step, 0.000572714 hours remaining, 246.101562 MB of memory in use. ENERGY: 103440 3111.5481 16725.1932 14518.1828 195.3207 -221252.9147 5973.8441 90.2895 0.0000 39705.2462 -140933.2901 228.1866 -180638.5363 -140654.6064 227.7785 54.9434 87.2292 746377.6555 8.8394 9.0617 PRESSURE: 103480 162.77 -127.947 60.1053 -110.786 109.361 47.5808 110.079 95.1212 -126.856 GPRESSURE: 103480 172.356 -207.249 202.359 -123.475 150.625 99.3059 107.07 138.702 -86.9748 PRESSAVG: 103480 -27.922 -107.408 -165.934 -110.541 6.47599 30.4604 -88.3892 50.4462 1.93949 GPRESSAVG: 103480 -28.6084 -100.972 -159.47 -111.124 11.12 31.5466 -80.3532 43.7586 -1.76567 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 103480 CPU: 615.714, 0.00571423/step Wall: 615.714, 0.00571424/step, 0.000507932 hours remaining, 246.101562 MB of memory in use. ENERGY: 103480 3139.4235 16626.1180 14589.1578 185.7606 -221019.3284 5844.0815 96.1310 0.0000 39532.5154 -141006.1406 227.1939 -180538.6560 -140733.5191 227.4377 48.4249 78.6689 747002.0667 -6.5022 -6.4180 PRESSURE: 103520 60.5096 -61.8783 -287.781 -58.6489 -213.181 20.672 -273.225 46.1906 -179.62 GPRESSURE: 103520 88.1048 3.85846 -242.043 -7.04995 -165.042 101.193 -255.485 -41.9869 -150.997 PRESSAVG: 103520 129.2 -112.538 -40.3253 -101.833 -85.8143 -50.1044 -15.6498 -6.06687 38.4634 GPRESSAVG: 103520 128.762 -120.301 -41.572 -96.1688 -84.5866 -49.5275 -16.4918 -1.65308 38.6143 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 103520 CPU: 615.942, 0.00570574/step Wall: 615.942, 0.00570574/step, 0.00044378 hours remaining, 246.062500 MB of memory in use. ENERGY: 103520 3146.1338 16691.4212 14524.2266 192.6210 -221087.8424 5712.5797 96.5681 0.0000 39697.7084 -141026.5836 228.1433 -180724.2920 -140745.9324 228.1393 -110.7636 -75.9780 746777.1513 27.2830 27.5967 PRESSURE: 103560 292.184 2.31069 -9.8363 28.4542 -258.672 22.1086 -21.6867 1.70431 -50.2227 GPRESSURE: 103560 226.94 -26.3001 58.3184 -18.1502 -174.332 45.4639 7.84826 -152.271 9.4955 PRESSAVG: 103560 63.4654 -90.5818 -54.3577 -74.5309 -110.457 -103.081 -61.8651 -93.3589 -45.4036 GPRESSAVG: 103560 60.6853 -87.8998 -56.6286 -72.5009 -108.058 -105.356 -61.8185 -87.8827 -44.6068 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 103560 CPU: 616.171, 0.00571425/step Wall: 616.171, 0.00571425/step, 0.00038095 hours remaining, 246.019531 MB of memory in use. ENERGY: 103560 3120.4940 16665.1730 14492.4175 208.0325 -221268.2893 5881.8947 101.9649 0.0000 39745.6169 -141052.6959 228.4186 -180798.3128 -140776.0954 228.0663 -5.5703 20.7011 746588.9440 -30.7983 -30.6600 PRESSURE: 103600 306.222 23.8388 123.6 37.3645 494.67 27.3575 112.907 -33.2532 503.567 GPRESSURE: 103600 390.452 8.09147 138.212 42.1278 463.295 43.1126 38.7491 130.743 546.333 PRESSAVG: 103600 52.4277 -20.4574 -39.4589 2.63002 23.588 74.9448 -41.2172 19.4272 6.89201 GPRESSAVG: 103600 57.9824 -22.1103 -32.9913 -9.35595 16.6751 81.5252 -46.9165 8.21941 8.09637 TIMING: 103600 CPU: 616.4, 0.00573381/step Wall: 616.4, 0.00573381/step, 0.000318545 hours remaining, 246.019531 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: 103600 3198.2232 16576.9379 14570.9097 200.3265 -221534.3694 6208.9800 96.9737 0.0000 39667.1493 -141014.8692 227.9677 -180682.0185 -140734.5466 228.3663 434.8197 466.6933 744591.3007 27.6359 27.5846 PRESSURE: 103640 245.857 -61.0777 57.6881 -37.1512 -29.9236 27.2521 41.3931 7.28596 56.6699 GPRESSURE: 103640 180.789 -34.0503 42.3614 -22.1857 93.2193 -31.2925 101.231 39.49 93.3753 PRESSAVG: 103640 -21.7002 -9.79684 43.0731 7.60877 106.976 6.72108 23.9788 -28.3036 18.9868 GPRESSAVG: 103640 -25.8525 -0.716736 36.175 16.8893 110.4 -3.89118 31.3555 -18.2671 20.2758 TIMING: 103640 CPU: 616.629, 0.00571938/step Wall: 616.629, 0.00571938/step, 0.000254195 hours remaining, 246.019531 MB of memory in use. ENERGY: 103640 3109.3480 16672.1402 14420.6350 204.9438 -221049.4372 5760.8892 97.2902 0.0000 39744.1477 -141040.0432 228.4102 -180784.1909 -140757.7310 227.8256 90.8678 122.4612 745787.6861 34.7542 34.9412 PRESSURE: 103680 169.175 77.0261 133.381 96.5335 -210.241 -49.18 149.669 -131.055 63.37 GPRESSURE: 103680 196.873 73.7382 59.4498 45.102 -97.8749 -12.3648 198.025 -109.731 8.93753 PRESSAVG: 103680 -16.7494 -16.4797 -22.0476 1.31321 -8.0453 28.274 -21.2354 -20.2643 23.9428 GPRESSAVG: 103680 -20.9906 -32.3284 -19.6764 -2.92191 -5.19134 36.3823 -28.1529 -16.3736 23.8447 TIMING: 103680 CPU: 616.857, 0.00571221/step Wall: 616.857, 0.00571221/step, 0.000190407 hours remaining, 246.019531 MB of memory in use. ENERGY: 103680 3110.0144 16672.4188 14541.0684 197.5973 -220943.6154 5735.6356 93.1619 0.0000 39678.4079 -140915.3111 228.0324 -180593.7190 -140633.3103 227.8328 7.4349 35.9785 746587.2456 -0.2840 -0.7791 PRESSURE: 103720 -99.5822 -222.411 -97.2954 -189.02 30.545 114.991 -44.7943 1.56683 -143.927 GPRESSURE: 103720 -56.8162 -274.755 -94.1551 -115.565 65.0258 121.264 18.5297 113.585 -133.239 PRESSAVG: 103720 13.1128 -71.2037 -25.1943 -38.2432 29.3704 66.0779 5.7109 -41.1487 -51.0323 GPRESSAVG: 103720 18.2181 -59.8936 -28.6756 -36.1533 20.7845 60.0641 10.0539 -51.0335 -48.7399 TIMING: 103720 CPU: 617.087, 0.00574803/step Wall: 617.087, 0.00574803/step, 0.000127734 hours remaining, 246.062500 MB of memory in use. ENERGY: 103720 3122.0484 16630.7756 14575.3256 207.1097 -220848.1338 5516.0339 93.6413 0.0000 39836.5152 -140866.6842 228.9410 -180703.1993 -140587.6285 227.8426 -70.9882 -41.6763 746313.1156 -2.8497 -3.2458 PRESSURE: 103760 18.6983 -133.566 -145.927 -124.779 -206.334 136.972 -85.7749 126.776 -93.3104 GPRESSURE: 103760 16.1706 -162.671 -193.979 -117.141 -126.77 171.467 -31.9402 146.834 -90.8244 PRESSAVG: 103760 -49.5145 -117.572 13.2294 -97.0384 32.2925 116.125 75.1326 53.1726 -19.4286 GPRESSAVG: 103760 -51.5751 -126.617 9.38962 -89.5003 38.7304 120.801 74.7816 58.4137 -22.6647 TIMING: 103760 CPU: 617.316, 0.00570926/step Wall: 617.316, 0.00570926/step, 6.34362e-05 hours remaining, 246.105469 MB of memory in use. ENERGY: 103760 3182.3949 16599.3747 14481.5021 195.4218 -220952.5778 5698.6356 98.1774 0.0000 39807.2858 -140889.7854 228.7730 -180697.0712 -140613.0490 228.4513 -93.6488 -67.1413 747261.2253 -12.2169 -11.8365 PRESSURE: 103800 -327.029 -180.425 9.09052 -184.819 -140.201 29.3424 69.9614 83.6751 83.274 GPRESSURE: 103800 -257.55 -54.0432 -54.0344 -116.009 -162.497 16.804 52.8592 92.6644 148.06 PRESSAVG: 103800 -58.3415 -19.3099 -67.6097 -20.4491 -0.333341 -3.28788 -2.18462 25.9932 36.2222 GPRESSAVG: 103800 -57.2929 -11.3038 -60.8064 -28.1849 -1.86474 -3.22878 -9.51226 20.8418 35.9181 TIMING: 103800 CPU: 617.542, 0.00566889/step Wall: 617.542, 0.00566889/step, 0 hours remaining, 246.105469 MB of memory in use. ENERGY: 103800 3129.8805 16562.7224 14557.5046 187.1660 -220931.0493 5737.2262 109.3299 0.0000 39763.6733 -140883.5464 228.5224 -180647.2197 -140603.4011 228.6204 -127.9852 -90.6622 747007.3755 -7.4842 -7.7465 TCL: Setting parameter langevintemp to 232 TCL: Setting parameter langevinpistontemp to 232 TCL: Running for 600 steps PRESSURE: 103800 -329.429 -176.669 11.7061 -181.062 -143.484 30.0565 72.577 84.3893 85.5751 GPRESSURE: 103800 -257.663 -54.0763 -53.8 -116.042 -162.97 16.4835 53.0936 92.344 149.194 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 103800 3129.8805 16562.7224 14557.5046 187.1660 -220931.0493 5737.2262 109.3299 0.0000 39762.6593 -140884.5604 228.5165 -180647.2197 -140606.9639 228.5165 -129.1125 -90.4796 747007.3755 -129.1125 -90.4796 PRESSURE: 103840 203.44 15.0431 96.7315 12.5783 285.69 35.989 132.165 87.0771 -212.888 GPRESSURE: 103840 208.885 -22.3463 30.1268 -26.6144 332.86 118.639 154.22 0.512693 -190.019 PRESSAVG: 103840 69.5377 -68.9195 -53.2381 -69.3817 -41.7436 -23.9631 -10.5396 36.5469 -26.1447 GPRESSAVG: 103840 72.2461 -67.5217 -49.2682 -73.4778 -43.5773 -29.1065 -11.2271 38.4132 -27.0307 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 103840 CPU: 617.784, 0.00571647/step Wall: 617.784, 0.00571647/step, 0.000889229 hours remaining, 246.105469 MB of memory in use. ENERGY: 103840 3139.4936 16765.2946 14519.2558 204.5963 -221269.8121 5915.8727 98.4664 0.0000 39781.2710 -140845.5616 228.6235 -180626.8326 -140568.4090 228.1718 92.0805 117.2421 746545.4243 0.5498 0.5460 PRESSURE: 103880 -81.7045 -93.5194 15.9156 -91.8438 70.6472 -35.4231 49.3802 -12.7159 254.981 GPRESSURE: 103880 2.77799 -102.957 -10.7975 -59.2028 131.677 -64.7575 -74.0814 -13.3805 220.025 PRESSAVG: 103880 -20.5984 -19.2777 11.1338 -18.4294 24.2596 -36.1004 56.9543 -0.876002 -11.9018 GPRESSAVG: 103880 -23.8335 -20.0241 17.633 -14.12 26.0457 -31.8569 52.2152 -5.90523 -9.54735 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 103880 CPU: 618.012, 0.00571822/step Wall: 618.012, 0.00571822/step, 0.000825965 hours remaining, 246.105469 MB of memory in use. ENERGY: 103880 3138.7819 16722.0456 14481.9807 210.9610 -221181.0578 5916.7486 94.7701 0.0000 39826.7872 -140788.9827 228.8851 -180615.7699 -140512.4683 228.5201 81.3080 118.1601 747208.9925 -2.7468 -2.4451 PRESSURE: 103920 -101.985 159.462 51.4643 160.39 113.324 -39.6382 76.1077 -103.128 85.7313 GPRESSURE: 103920 -27.8977 63.3827 87.8772 166.492 123.282 -20.6547 48.3685 26.9463 80.8422 PRESSAVG: 103920 -6.62346 -20.0372 64.2232 -22.328 -30.4542 34.059 90.2683 12.6868 -14.2349 GPRESSAVG: 103920 0.177474 -30.3397 52.4169 -13.8047 -31.7431 35.0959 106.938 17.9635 -20.3926 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 103920 CPU: 618.242, 0.00573616/step Wall: 618.242, 0.00573616/step, 0.000764821 hours remaining, 246.105469 MB of memory in use. ENERGY: 103920 3157.9556 16717.0720 14447.0547 209.4529 -220813.0364 5747.0394 95.3886 0.0000 39658.6975 -140780.3757 227.9191 -180439.0733 -140498.3277 228.6069 32.3567 58.7421 747605.2359 -17.1042 -17.3194 PRESSURE: 103960 -562.414 -21.2427 104.329 -56.2708 -155.285 113.309 122.711 12.9167 77.734 GPRESSURE: 103960 -473.997 122.765 79.2826 -28.1514 -106.91 194.375 167.819 -13.0523 36.814 PRESSAVG: 103960 -49.5601 42.8436 46.3914 24.4574 84.5662 84.505 62.3642 -2.0037 25.607 GPRESSAVG: 103960 -57.0438 52.7296 50.5489 10.731 89.0309 81.5553 59.1205 -1.58865 30.5069 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 103960 CPU: 618.471, 0.00572797/step Wall: 618.471, 0.00572797/step, 0.000700086 hours remaining, 246.105469 MB of memory in use. ENERGY: 103960 3150.0312 16725.8615 14533.3284 206.5034 -220952.6693 5522.5905 92.0440 0.0000 39990.9817 -140731.3286 229.8287 -180722.3103 -140448.9998 228.8104 -213.3217 -181.3643 746717.0511 20.2044 20.8313 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 104000 WRITING COORDINATES TO RESTART FILE AT STEP 104000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 104000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 104000 -192.739 70.8737 -93.4156 -18.7634 -204.733 -168.264 -86.3183 -239.818 -137.312 GPRESSURE: 104000 -194.716 75.868 -16.0262 -11.0668 -187.621 -261.874 -31.2363 -214.637 -53.0003 PRESSAVG: 104000 -90.9984 41.7998 71.6156 -20.2646 103.337 67.8247 89.9482 -18.2606 -27.8545 GPRESSAVG: 104000 -82.4868 37.7831 67.5481 -13.7034 96.6327 63.1348 90.7845 -14.3983 -29.3231 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 104000 CPU: 618.746, 0.00688142/step Wall: 618.746, 0.00688142/step, 0.000764602 hours remaining, 246.230469 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: 104000 3167.7612 16652.2887 14554.0488 219.2328 -220609.1702 5410.6467 94.2132 0.0000 39812.8547 -140698.1241 228.8050 -180510.9787 -140417.3413 228.9949 -178.2612 -145.1123 747406.5646 -5.1718 -5.0591 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 104000 PRESSURE: 104040 -130.706 2.84144 122.958 -102.844 -204.403 60.4372 131.383 25.3404 -40.4856 GPRESSURE: 104040 -87.1208 25.7059 51.2528 -52.9201 -126.067 110.305 18.7556 63.0816 -80.448 PRESSAVG: 104040 -2.32162 48.9936 25.5032 -55.9028 -10.0952 21.5856 30.8089 -31.7263 -51.0445 GPRESSAVG: 104040 -4.20481 56.4199 32.7946 -54.3991 -4.99151 26.5653 24.2849 -43.1172 -52.8113 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 104040 CPU: 618.983, 0.00592871/step Wall: 618.983, 0.00592871/step, 0.000592871 hours remaining, 246.230469 MB of memory in use. ENERGY: 104040 3214.8736 16707.0381 14527.9074 208.8785 -220796.5163 5652.9936 104.1610 0.0000 39744.3646 -140636.2995 228.4114 -180380.6640 -140354.0002 228.7268 -125.1981 -97.8786 746978.6748 -21.1538 -20.6692 PRESSURE: 104080 -237.589 105.054 70.4097 21.3298 209.182 48.8895 103.022 14.8886 132.072 GPRESSURE: 104080 -155.899 214.929 35.4858 -80.6662 186.272 68.2033 58.7484 -23.0654 158.458 PRESSAVG: 104080 -51.4881 -19.2497 34.172 -118.512 116.767 34.8125 60.4239 17.0863 -4.89443 GPRESSAVG: 104080 -54.3668 -29.4585 24.3908 -118.7 114.042 32.1417 58.897 26.3711 0.521781 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 104080 CPU: 619.211, 0.00568406/step Wall: 619.211, 0.00568406/step, 0.00050525 hours remaining, 246.187500 MB of memory in use. ENERGY: 104080 3189.7097 16668.2434 14507.7300 177.5485 -220484.1037 5514.9568 103.3420 0.0000 39725.3325 -140597.2409 228.3020 -180322.5734 -140316.9291 228.3440 34.5551 62.9436 747975.0265 20.1282 20.0657 PRESSURE: 104120 -206.758 -7.21355 113.525 -24.2292 -74.8324 68.2961 67.3575 -2.52906 63.3243 GPRESSURE: 104120 -180.504 6.91757 75.1503 -27.7975 0.807561 111.984 43.6767 -23.9803 51.036 PRESSAVG: 104120 -73.3656 33.0807 80.2278 -14.4993 29.062 84.5643 74.7956 30.0332 50.546 GPRESSAVG: 104120 -69.3045 41.1772 90.1296 -26.612 30.7282 81.849 85.9787 32.0684 45.2091 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 104120 CPU: 619.438, 0.00568452/step Wall: 619.438, 0.00568451/step, 0.000442129 hours remaining, 246.187500 MB of memory in use. ENERGY: 104120 3147.0020 16638.9294 14505.2530 204.2809 -220811.7727 5674.0640 92.7860 0.0000 39909.8705 -140639.5870 229.3626 -180549.4575 -140358.8524 228.7072 -72.7552 -42.8868 746520.6892 2.0808 2.2109 LDB: ============= START OF LOAD BALANCING ============== 631.957 LDB: ============== END OF LOAD BALANCING =============== 631.957 LDB: =============== DONE WITH MIGRATION ================ 631.959 Info: useSync: 0 useProxySync: 0 PRESSURE: 104160 240.135 -158.638 59.4921 -112.545 -0.261465 183.631 -45.0982 77.5979 -181.099 GPRESSURE: 104160 297.322 -212.571 19.9287 -78.5161 -0.354263 173.942 -72.9514 61.808 -160.008 PRESSAVG: 104160 36.1795 -55.595 91.1014 -36.0599 12.1428 149.353 7.58537 70.616 -13.3026 GPRESSAVG: 104160 34.118 -58.2162 79.9826 -28.9107 10.0796 157.279 3.81251 69.0815 -9.2432 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 104160 CPU: 619.671, 0.00581897/step Wall: 619.671, 0.00581897/step, 0.000387931 hours remaining, 244.273438 MB of memory in use. ENERGY: 104160 3166.6336 16760.5696 14519.3097 215.4405 -220371.9145 5429.2044 93.7369 0.0000 39535.5802 -140651.4396 227.2115 -180187.0197 -140379.3905 228.5814 19.5912 45.6535 747633.9546 11.6732 11.6515 PRESSURE: 104200 128.669 1.98644 71.3503 38.4762 96.784 223.973 -64.6417 149.219 138.088 GPRESSURE: 104200 205.895 52.7394 99.0876 73.4163 88.4311 218.062 -177.149 172.292 178.821 PRESSAVG: 104200 108.772 -67.5388 76.2598 -27.3898 -49.6888 159.188 -49.2268 57.6153 17.1524 GPRESSAVG: 104200 111.144 -67.8447 83.6758 -21.1833 -47.4988 158.465 -50.523 58.1651 14.4717 TIMING: 104200 CPU: 619.9, 0.00573743/step Wall: 619.9, 0.00573743/step, 0.000318746 hours remaining, 244.511719 MB of memory in use. ENERGY: 104200 3074.9480 16573.4253 14496.8410 207.1695 -220926.8427 5838.1764 96.8385 0.0000 39952.9227 -140686.5214 229.6100 -180639.4440 -140395.1734 228.4727 121.1804 157.7159 747662.6695 25.4120 26.0389 LDB: ============= START OF LOAD BALANCING ============== 632.533 LDB: Largest compute 2321 load 0.064796 is 17.8% of average load 0.364058 LDB: Average compute 0.009980 is 2.7% of average load 0.364058 LDB: TIME 632.535 LOAD: AVG 0.364058 MAX 0.410478 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 None MEM: 244.512 MB LDB: TIME 632.535 LOAD: AVG 0.364058 MAX 0.410478 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 244.512 MB LDB: TIME 632.535 LOAD: AVG 0.364058 MAX 0.405822 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 244.512 MB LDB: ============== END OF LOAD BALANCING =============== 632.537 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 632.54 PRESSURE: 104240 -183.27 -69.9811 158.923 -38.9483 54.6434 136.109 44.3093 132.888 66.0715 GPRESSURE: 104240 -127.207 -78.3431 141.18 -61.3947 54.5473 154.735 93.9437 141.073 108.383 PRESSAVG: 104240 -5.59251 -70.8359 91.7331 -35.4054 -31.9976 135.145 -37.6371 101.308 -40.8884 GPRESSAVG: 104240 -5.00755 -73.0083 90.6137 -45.9626 -30.6983 133.629 -42.2776 98.9389 -43.6995 TIMING: 104240 CPU: 620.139, 0.00596931/step Wall: 620.139, 0.00596931/step, 0.000265303 hours remaining, 244.273438 MB of memory in use. ENERGY: 104240 3195.9691 16642.5903 14511.9160 202.3605 -220574.7934 5571.3414 100.5617 0.0000 39723.8235 -140626.2309 228.2934 -180350.0544 -140348.2428 228.5073 -20.8517 11.9077 747267.7000 -26.1595 -26.4685 PRESSURE: 104280 76.0224 69.8907 54.6271 48.113 -118.197 38.7438 -33.8322 144.009 -508.932 GPRESSURE: 104280 102.185 142.385 52.0966 -39.9188 -69.8485 112.726 27.7786 65.0031 -486.749 PRESSAVG: 104280 -14.8296 -165.517 21.3262 -158.779 36.2405 -7.53298 -84.7592 46.0807 -14.5859 GPRESSAVG: 104280 -17.9825 -156.792 19.4052 -154.944 35.1251 0.216921 -71.4406 43.1407 -10.5075 TIMING: 104280 CPU: 620.369, 0.00574514/step Wall: 620.369, 0.00574513/step, 0.000191504 hours remaining, 244.476562 MB of memory in use. ENERGY: 104280 3161.1921 16746.1020 14504.6283 193.4109 -220764.9406 5601.8819 93.9484 0.0000 39802.9713 -140660.8055 228.7482 -180463.7769 -140376.1265 228.7890 -183.7023 -151.4709 746942.4101 2.2750 2.2117 PRESSURE: 104320 78.4577 167.407 8.33793 102.028 -43.6416 -77.8631 -3.23045 19.2148 122.493 GPRESSURE: 104320 61.6762 111.328 -48.8449 59.6328 -1.1869 -87.5931 -17.9903 107.272 181.058 PRESSAVG: 104320 47.5585 117.255 -16.6833 71.8577 -74.7717 17.4064 -58.095 113.452 3.89143 GPRESSAVG: 104320 45.991 111.001 -17.6841 65.2973 -69.0251 14.3872 -63.221 105.467 0.616196 TIMING: 104320 CPU: 620.601, 0.00579687/step Wall: 620.601, 0.00579687/step, 0.000128819 hours remaining, 244.476562 MB of memory in use. ENERGY: 104320 3148.2257 16569.0653 14542.6512 214.8552 -220697.7126 5639.1831 93.4021 0.0000 39988.8863 -140501.4437 229.8167 -180490.3300 -140218.8457 228.6673 52.4364 80.5158 746974.5609 -7.7739 -7.4726 PRESSURE: 104360 -194.856 181.57 -16.7281 97.9583 283.257 189.639 36.1485 248.497 297.503 GPRESSURE: 104360 -142.307 157.631 92.3253 208.083 331.342 157.734 -19.065 225.175 300.627 PRESSAVG: 104360 -234.63 -29.9656 44.4974 -106.575 187.482 -59.5723 70.7053 19.007 13.63 GPRESSAVG: 104360 -230.36 -36.7982 52.0651 -86.4389 182.24 -64.2427 66.1398 26.9677 15.0466 TIMING: 104360 CPU: 620.831, 0.00575144/step Wall: 620.831, 0.00575144/step, 6.39049e-05 hours remaining, 244.476562 MB of memory in use. ENERGY: 104360 3098.4970 16700.3466 14523.2010 205.5595 -220639.7488 5627.9227 99.8995 0.0000 39948.2845 -140436.0379 229.5833 -180384.3225 -140152.1849 228.9190 128.6348 163.2209 747080.9230 -11.1726 -11.0245 PRESSURE: 104400 339.641 132.522 -56.6862 88.3765 419.132 -253.523 7.62333 -219.719 374.616 GPRESSURE: 104400 398.913 139.421 -126.932 62.6801 412.999 -305.042 -34.3896 -106.151 402.609 PRESSAVG: 104400 -77.5658 62.0163 -16.0268 -4.32801 153.477 -20.4012 50.9862 24.8951 -8.93937 GPRESSAVG: 104400 -82.0758 59.5755 -19.3979 -12.1066 157.087 -13.2439 48.1125 18.9987 -9.18543 TIMING: 104400 CPU: 621.062, 0.00577182/step Wall: 621.062, 0.00577182/step, 0 hours remaining, 244.476562 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: 104400 3115.9002 16695.3819 14521.8413 203.2869 -220645.7600 5759.9683 100.9164 0.0000 39830.1513 -140418.3137 228.9044 -180248.4649 -140139.8997 228.8117 377.7964 404.8405 746814.6897 22.3238 21.9421 TCL: Setting parameter langevintemp to 233 TCL: Setting parameter langevinpistontemp to 233 TCL: Running for 600 steps PRESSURE: 104400 336.859 135.064 -54.7577 90.9186 421.072 -254.585 9.55219 -220.782 377.499 GPRESSURE: 104400 399.363 139.26 -126.22 62.5191 412.927 -304.71 -33.6775 -105.819 402.303 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 104400 3115.9002 16695.3819 14521.8413 203.2869 -220645.7588 5759.9683 100.9164 0.0000 39829.1331 -140419.3306 228.8986 -180248.4637 -140141.3004 228.8986 378.4766 404.8644 746814.6897 378.4766 404.8644 PRESSURE: 104440 -248.758 -160.588 30.1325 -170.339 323.787 -137.193 39.2047 -72.6584 108.77 GPRESSURE: 104440 -177.858 -122.496 48.6964 -114.378 291.025 -196.288 14.2065 16.845 172.669 PRESSAVG: 104440 -83.0163 43.1756 -76.765 17.3426 117.473 -83.189 -51.6528 -32.6364 0.577103 GPRESSAVG: 104440 -81.3095 61.5556 -70.8175 13.5483 111.668 -90.8147 -47.5153 -21.4767 4.78429 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 104440 CPU: 621.306, 0.00578885/step Wall: 621.306, 0.00578885/step, 0.000900487 hours remaining, 244.476562 MB of memory in use. ENERGY: 104440 3203.3399 16861.5892 14526.8583 201.6881 -220698.8194 5748.3381 90.2452 0.0000 39759.2472 -140307.5134 228.4969 -180066.7606 -140030.0340 228.9541 61.2666 95.2786 746357.2386 11.6779 11.7143 PRESSURE: 104480 -45.575 184.572 -239.268 178.898 -285.855 107.446 -226.521 176.561 -185.893 GPRESSURE: 104480 50.5717 127.661 -286.364 70.1309 -272.644 129.855 -242.085 264.428 -212.698 PRESSAVG: 104480 -110.118 -55.5489 -45.6658 -59.4776 54.116 21.1206 -32.6244 84.189 16.8139 GPRESSAVG: 104480 -110.211 -62.8779 -52.418 -55.7855 58.8205 25.2791 -32.638 74.5353 12.5 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 104480 CPU: 621.538, 0.00581345/step Wall: 621.538, 0.00581345/step, 0.000839721 hours remaining, 244.519531 MB of memory in use. ENERGY: 104480 3136.7111 16913.7179 14526.2767 205.8276 -220431.3097 5431.8811 88.9039 0.0000 39825.7125 -140302.2789 228.8789 -180127.9913 -140021.9282 228.9597 -172.4409 -144.9234 747170.2396 -13.0626 -12.9635 PRESSURE: 104520 -394.084 -105.013 59.9181 -147.803 -339.773 -121.984 100.91 -84.7883 -210.729 GPRESSURE: 104520 -380.042 -60.9172 36.8735 -104.194 -273.826 -166.998 -42.6839 98.9672 -186.114 PRESSAVG: 104520 -27.4189 -82.2263 -124.338 -105.871 12.3438 39.208 -104.164 99.6345 -46.7482 GPRESSAVG: 104520 -27.3476 -88.4638 -122.017 -97.844 7.53453 40.1363 -111.067 106.491 -41.6473 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 104520 CPU: 621.767, 0.00571809/step Wall: 621.767, 0.0057181/step, 0.000762413 hours remaining, 244.519531 MB of memory in use. ENERGY: 104520 3172.2813 16787.3129 14519.4473 189.9840 -220271.9650 5361.3116 91.5107 0.0000 39847.3686 -140302.7486 229.0034 -180150.1172 -140026.7769 229.0852 -314.8623 -279.9937 747186.9793 -20.6078 -20.4868 PRESSURE: 104560 301.584 5.31417 -193.793 -30.846 -100.27 255.789 -87.1591 229.481 149.915 GPRESSURE: 104560 234.506 18.2456 -212.304 -93.4452 -12.5946 304.598 -185.644 194.723 192.941 PRESSAVG: 104560 4.54655 9.52444 -35.701 -29.2229 -70.5129 54.6013 39.0875 65.5742 89.9942 GPRESSAVG: 104560 -0.696599 23.3895 -36.0186 -46.7141 -58.2546 53.998 42.418 60.8037 85.2633 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 104560 CPU: 621.996, 0.00572325/step Wall: 621.996, 0.00572325/step, 0.000699509 hours remaining, 244.519531 MB of memory in use. ENERGY: 104560 3165.3044 16693.9531 14543.1231 182.7015 -220836.7377 5852.1371 92.2553 0.0000 40035.0345 -140272.2288 230.0819 -180307.2632 -139995.7125 229.5115 117.0765 138.2842 746370.7754 8.0093 8.7707 PRESSURE: 104600 212.528 129.09 -130.275 95.2314 -287.916 53.988 -11.5878 59.6291 -131.155 GPRESSURE: 104600 179.739 146.063 -95.0299 202.267 -218.42 24.3307 82.878 45.8052 -68.4949 PRESSAVG: 104600 0.586406 -50.1476 -105.146 -86.1156 16.8227 124.129 12.2754 102.002 -44.4952 GPRESSAVG: 104600 9.4925 -56.4608 -104.961 -88.5843 1.72511 111.849 11.7244 104.431 -39.0316 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 104600 CPU: 622.225, 0.00573146/step Wall: 622.225, 0.00573146/step, 0.000636829 hours remaining, 244.480469 MB of memory in use. ENERGY: 104600 3207.9234 16726.2265 14490.2713 191.8703 -220415.6147 5679.9116 89.0030 0.0000 39869.9466 -140160.4621 229.1331 -180030.4087 -139879.2035 229.5597 -68.8474 -35.7253 746975.8253 -9.0287 -9.2713 PRESSURE: 104640 -4.90793 -166.711 82.6407 -158.013 86.1073 123.724 151.837 134.172 114.363 GPRESSURE: 104640 23.8322 -133.495 55.3483 -235.517 67.858 168.483 118.445 35.5655 173.474 PRESSAVG: 104640 29.1922 -88.3966 -110.69 -94.6131 -47.7604 -3.40469 -14.4106 2.37654 -44.2022 GPRESSAVG: 104640 22.8419 -90.1698 -106.769 -79.2435 -43.347 6.6328 -7.97757 14.1793 -43.6887 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 104640 CPU: 622.453, 0.00570268/step Wall: 622.453, 0.00570267/step, 0.000570267 hours remaining, 244.480469 MB of memory in use. ENERGY: 104640 3191.6109 16784.1656 14530.6104 200.0166 -220415.4132 5680.7692 97.3128 0.0000 39814.0777 -140116.8500 228.8121 -179930.9277 -139838.5928 229.0052 65.1876 88.3879 746609.1337 -20.9235 -21.3979 PRESSURE: 104680 265.257 52.7129 -41.3539 82.6945 98.101 -31.2746 -76.9087 16.4076 -448.833 GPRESSURE: 104680 297.893 -54.0101 16.5304 35.4637 169.606 -24.925 -83.0232 17.0982 -473.717 PRESSAVG: 104680 103.437 -28.1196 -51.0956 -8.92233 -76.8177 -56.7266 -28.0907 -36.2107 29.8281 GPRESSAVG: 104680 104.021 -33.2857 -63.0163 -17.0827 -77.1813 -64.9139 -17.9668 -39.6359 28.7414 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 104680 CPU: 622.682, 0.00572551/step Wall: 622.682, 0.00572551/step, 0.000508935 hours remaining, 244.480469 MB of memory in use. ENERGY: 104680 3185.2098 16792.6036 14564.9315 204.8182 -220665.0651 5737.6409 100.8541 0.0000 40066.7662 -140012.2406 230.2643 -180079.0069 -139739.9615 229.4852 -28.4916 -2.0725 746923.3219 18.8158 18.5269 PRESSURE: 104720 -346.072 -66.7701 113.657 -37.7329 -159.452 -118.938 -11.9438 -63.6622 -279.74 GPRESSURE: 104720 -260.031 -88.976 123.115 139.63 -206.859 -101.322 -38.7295 -34.6921 -224.017 PRESSAVG: 104720 -72.3322 -75.3218 93.4887 -48.3279 17.4602 -68.4307 14.9312 -19.0619 24.2613 GPRESSAVG: 104720 -64.8055 -70.2573 100.67 -47.3633 15.7379 -51.1982 -0.537362 -27.4245 18.6459 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 104720 CPU: 622.91, 0.00569235/step Wall: 622.91, 0.00569235/step, 0.000442738 hours remaining, 244.480469 MB of memory in use. ENERGY: 104720 3214.2289 16766.1681 14518.9176 180.9009 -220123.8949 5375.0714 101.9963 0.0000 39979.6492 -139986.9625 229.7636 -179966.6116 -139710.1000 229.9043 -261.7543 -230.3027 747290.8088 -10.2036 -10.1406 PRESSURE: 104760 -56.9938 -81.449 130.302 -81.4859 167.614 99.2884 7.79389 180.003 -314.556 GPRESSURE: 104760 -16.8037 -137.276 127.137 -244.795 195.181 34.6209 -55.8104 130.574 -305.872 PRESSAVG: 104760 9.39789 -78.1638 163.678 -62.381 25.9855 -46.8615 31.0501 12.8665 -44.6143 GPRESSAVG: 104760 2.50746 -82.9051 166.193 -63.6775 28.2878 -58.1851 35.9486 17.4589 -39.1536 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 104760 CPU: 623.139, 0.00573105/step Wall: 623.139, 0.00573104/step, 0.00038207 hours remaining, 244.480469 MB of memory in use. ENERGY: 104760 3198.1319 16866.1207 14545.6320 205.2498 -220314.3338 5487.3261 92.4873 0.0000 39941.2636 -139978.1224 229.5430 -179919.3860 -139699.8615 230.0611 -67.9787 -42.4980 746875.7125 -3.0770 -2.7861 PRESSURE: 104800 -112.301 -34.9086 -15.1754 -29.9933 35.3876 -333.741 -88.2388 -261.055 -237.473 GPRESSURE: 104800 -61.9445 94.5382 -128.798 55.4554 32.1294 -337.732 -167.84 -227.019 -178.668 PRESSAVG: 104800 -14.925 -40.8599 43.8911 -36.9004 5.28384 -88.3935 -55.8829 -18.7165 1.72516 GPRESSAVG: 104800 -9.88689 -33.9527 44.0686 -34.7373 6.06894 -86.1041 -57.3237 -21.0061 -2.78601 TIMING: 104800 CPU: 623.37, 0.00577203/step Wall: 623.37, 0.00577203/step, 0.000320669 hours remaining, 244.519531 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: 104800 3210.6923 16750.5119 14551.4582 192.0280 -220188.7972 5574.3865 87.6141 0.0000 39866.4531 -139955.6531 229.1131 -179822.1062 -139682.6477 229.5277 -104.7954 -69.4943 746650.8093 -2.6387 -2.2013 PRESSURE: 104840 132.19 90.1061 -129.777 55.7467 -285.479 147.213 -167.427 196.501 51.8517 GPRESSURE: 104840 108.533 5.07185 -81.5796 66.4976 -194.546 105.516 -121.545 154.904 58.0771 PRESSAVG: 104840 66.6784 61.6642 2.31096 49.9665 -26.2372 -41.839 -45.234 16.8217 -21.8984 GPRESSAVG: 104840 67.755 69.3352 0.31087 44.3953 -22.4849 -44.3154 -47.3657 15.1018 -27.2677 TIMING: 104840 CPU: 623.601, 0.00577188/step Wall: 623.601, 0.00577188/step, 0.000256528 hours remaining, 244.480469 MB of memory in use. ENERGY: 104840 3192.2214 16785.5699 14559.7842 201.7474 -220285.9295 5606.1657 88.1927 0.0000 39899.0331 -139953.2151 229.3003 -179852.2482 -139676.3347 229.3534 -33.8122 -9.3121 747037.7678 6.1810 6.0008 PRESSURE: 104880 -277.12 -42.2606 130.801 -117.997 255.596 -94.2605 121.705 -92.0132 -84.0876 GPRESSURE: 104880 -170.272 63.3027 140.619 -43.0453 266.058 -79.3142 -53.5779 -145.13 -96.4905 PRESSAVG: 104880 -18.9427 2.9558 89.8623 -56.3046 -16.5771 7.72511 69.1426 20.8657 42.6269 GPRESSAVG: 104880 -19.2475 -5.25949 89.9452 -51.7206 -17.826 11.2361 66.401 17.1705 44.2812 TIMING: 104880 CPU: 623.832, 0.00576892/step Wall: 623.832, 0.00576892/step, 0.000192297 hours remaining, 244.480469 MB of memory in use. ENERGY: 104880 3192.6596 16905.9811 14513.2008 198.4964 -220042.9870 5463.6340 103.0002 0.0000 39850.7270 -139815.2880 229.0227 -179666.0150 -139542.7805 229.7335 -35.2039 -0.2347 747244.9105 2.3690 2.4026 PRESSURE: 104920 -153.718 114.345 -57.9448 78.6752 147.923 143.771 -67.3493 196.424 -15.3105 GPRESSURE: 104920 -133.567 62.7209 -90.5763 -72.1465 141.597 135.435 26.316 162.907 50.923 PRESSAVG: 104920 0.717282 90.5078 -68.549 21.6499 50.2233 12.1716 -80.2225 41.3318 -28.9347 GPRESSAVG: 104920 -5.35046 87.5996 -69.1918 21.8776 47.9296 12.5705 -78.254 44.2429 -21.3237 TIMING: 104920 CPU: 624.059, 0.0056936/step Wall: 624.059, 0.0056936/step, 0.000126525 hours remaining, 244.480469 MB of memory in use. ENERGY: 104920 3159.0304 16862.2139 14542.3079 188.9639 -220356.5811 5653.9926 108.1693 0.0000 40033.4740 -139808.4292 230.0729 -179841.9032 -139533.7215 230.3512 -7.0353 19.6510 746847.3015 7.3353 7.0851 PRESSURE: 104960 122.419 -76.7408 -54.943 -23.3475 -94.8345 5.38135 -30.8525 101.305 -171.737 GPRESSURE: 104960 127.805 12.3381 -68.0846 61.6407 4.54892 -22.7041 36.1093 175.38 -176.663 PRESSAVG: 104960 -4.17415 34.8673 -54.7894 49.9242 -46.3912 -40.6406 -39.1994 35.6887 35.0714 GPRESSAVG: 104960 1.20264 32.9681 -48.7478 51.9954 -45.5333 -44.9394 -42.8464 40.4803 28.7916 TIMING: 104960 CPU: 624.288, 0.00570539/step Wall: 624.288, 0.00570539/step, 6.33933e-05 hours remaining, 244.484375 MB of memory in use. ENERGY: 104960 3213.8592 16960.7260 14534.3451 190.3312 -220518.5773 5655.3014 101.6192 0.0000 40120.0518 -139742.3434 230.5705 -179862.3953 -139469.1716 230.5353 -48.0510 -14.7697 745936.6522 -5.1647 -5.1797 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 105000 WRITING COORDINATES TO RESTART FILE AT STEP 105000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 105000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 105000 116.778 112.798 93.9371 180 78.1998 132.736 119.548 173.105 -414.321 GPRESSURE: 105000 72.6638 91.2063 185.348 58.7862 88.4221 133.067 70.4116 113.374 -299.206 PRESSAVG: 105000 25.7442 -68.1351 -49.5997 2.18107 63.5372 -31.8656 -23.877 34.4103 -21.0495 GPRESSAVG: 105000 24.4524 -59.6915 -48.6288 -1.07972 62.9765 -31.9122 -21.7371 34.9062 -18.9306 TIMING: 105000 CPU: 624.564, 0.00692153/step Wall: 624.564, 0.00692152/step, 0 hours remaining, 244.484375 MB of memory in use. ENERGY: 105000 3158.5445 16885.7370 14570.9146 192.5611 -220300.2762 5613.1248 99.9483 0.0000 40092.9889 -139686.4571 230.4150 -179779.4460 -139402.4998 230.8210 -73.1145 -46.0401 745823.4677 22.7440 22.8328 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 105000 TCL: Setting parameter langevintemp to 234 TCL: Setting parameter langevinpistontemp to 234 TCL: Running for 600 steps PRESSURE: 105000 116.57 113.313 94.7529 180.515 75.5181 135.183 120.364 175.552 -412.467 GPRESSURE: 105000 72.4538 91.4059 185.781 58.986 88.1259 133.243 70.8449 113.549 -298.587 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 105000 3158.5445 16885.7370 14570.9146 192.5611 -220300.2757 5613.1248 99.9483 0.0000 40091.9566 -139687.4888 230.4090 -179779.4454 -139406.3615 230.4090 -73.4594 -46.0024 745823.4677 -73.4594 -46.0024 PRESSURE: 105040 211.891 5.72944 -97.273 28.5484 -24.4437 -85.5827 -82.6763 -68.3195 296.91 GPRESSURE: 105040 213.029 135.244 -148.807 11.5202 93.9848 -165.09 -19.3017 -131.909 264.582 PRESSAVG: 105040 121.845 -100.817 -67.2475 -48.1188 -17.6554 -3.21294 -52.8088 30.9349 -13.1874 GPRESSAVG: 105040 118.693 -100.138 -80.3533 -51.1356 -16.8975 -6.52483 -41.704 31.2068 -11.9114 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105040 CPU: 624.81, 0.00577349/step Wall: 624.81, 0.00577349/step, 0.000898099 hours remaining, 244.445312 MB of memory in use. ENERGY: 105040 3204.1778 16724.7673 14558.9842 204.8580 -219835.5717 5332.2790 92.7510 0.0000 40089.0686 -139628.6859 230.3924 -179717.7544 -139341.9626 230.0097 161.4523 190.5320 746186.9219 30.3340 29.9614 PRESSURE: 105080 420.426 0.161644 235.225 -46.9808 261.635 -205.022 265.449 -203.57 -74.8105 GPRESSURE: 105080 437.748 -42.6394 301.214 -86.3888 302.449 -155.115 113.557 -107.998 -32.0067 PRESSAVG: 105080 26.4323 34.4993 43.3353 7.7431 26.3087 -41.8195 74.3087 -30.2602 -38.7701 GPRESSAVG: 105080 29.2356 31.5564 53.8734 20.4079 21.8601 -38.6159 63.7581 -17.5374 -36.5906 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105080 CPU: 625.039, 0.00574134/step Wall: 625.039, 0.00574134/step, 0.000829305 hours remaining, 244.445312 MB of memory in use. ENERGY: 105080 3245.9929 16758.8389 14547.6942 195.7717 -220183.2185 5625.0722 87.8305 0.0000 40072.7220 -139649.2963 230.2985 -179722.0182 -139373.8534 230.3615 202.4169 236.0634 745717.4896 4.6570 4.8350 PRESSURE: 105120 -113.836 34.8447 -173.793 -15.0024 180.214 143.831 -108.733 79.5067 104.959 GPRESSURE: 105120 -40.5706 132.197 -213.295 -32.6854 205.747 191.827 -49.1693 91.5364 110.317 PRESSAVG: 105120 7.4073 -4.17821 55.4173 -54.6712 46.4501 -44.8095 96.8665 -81.0824 3.57196 GPRESSAVG: 105120 5.78925 -1.11424 49.764 -61.6289 45.3455 -40.5018 101.527 -103.329 4.76938 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105120 CPU: 625.268, 0.00572323/step Wall: 625.268, 0.00572323/step, 0.000763098 hours remaining, 244.445312 MB of memory in use. ENERGY: 105120 3172.7682 16785.5578 14553.6570 198.1412 -219957.9458 5538.4626 95.3155 0.0000 40084.4714 -139529.5721 230.3660 -179614.0435 -139243.2276 230.4262 57.1122 91.8311 745700.6764 19.1431 18.6347 PRESSURE: 105160 200.372 -158.159 94.9488 -217.388 -66.3148 -46.5525 91.9978 -83.4963 124.299 GPRESSURE: 105160 127.79 -167.376 120.003 -262.485 27.9886 -14.0633 60.5936 -172.472 199.179 PRESSAVG: 105160 -58.5453 -34.6029 -55.2862 -87.5854 -3.89961 44.3644 -10.6345 -15.1937 -9.91789 GPRESSAVG: 105160 -54.8839 -40.3701 -49.5711 -84.1644 -1.9055 43.4278 -14.7396 0.196105 -13.8691 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105160 CPU: 625.497, 0.00571747/step Wall: 625.497, 0.00571747/step, 0.000698802 hours remaining, 244.445312 MB of memory in use. ENERGY: 105160 3206.5256 16802.5825 14551.7081 196.7717 -219540.1639 5371.3880 91.8244 0.0000 39878.4503 -139440.9133 229.1820 -179319.3636 -139160.8876 230.2705 86.1188 118.3192 746642.0074 -24.1209 -23.5528 PRESSURE: 105200 -207.336 -100.86 -82.2446 -137.996 203.832 90.9142 -147.346 94.4759 286.233 GPRESSURE: 105200 -47.6588 -19.4488 -70.1141 -75.4678 161.038 120.599 -185.38 119.085 262.854 PRESSAVG: 105200 -104.55 -117.036 6.89923 -168.169 140.116 31.0275 -27.6842 13.3941 -40.3153 GPRESSAVG: 105200 -112.716 -109.111 -1.52962 -178.604 142.53 23.2927 -23.781 11.8764 -34.5044 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105200 CPU: 625.728, 0.00576769/step Wall: 625.728, 0.00576769/step, 0.000640854 hours remaining, 244.449219 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: 105200 3238.8344 16801.2326 14562.5448 203.7004 -220109.4259 5571.8206 96.3136 0.0000 40181.8374 -139453.1421 230.9256 -179634.9795 -139174.0402 230.5980 94.2426 125.4111 746094.1569 -1.5830 -1.5635 PRESSURE: 105240 -144.01 -278.538 226.964 -274.581 -15.3403 -199.384 152.376 -276.38 -12.7688 GPRESSURE: 105240 -128.885 -268.789 248.003 -260.173 39.2741 -162.282 90.3155 -152.495 17.2974 PRESSAVG: 105240 -41.2553 5.42483 63.0625 -7.16905 -62.2302 -54.9284 -11.3591 -88.3523 58.5832 GPRESSAVG: 105240 -39.6799 10.0451 73.1338 -5.63897 -60.5393 -45.7494 -15.9621 -103.586 56.6169 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105240 CPU: 625.958, 0.00576523/step Wall: 625.958, 0.00576522/step, 0.000576522 hours remaining, 244.527344 MB of memory in use. ENERGY: 105240 3235.0453 16836.9708 14464.8668 198.0990 -219703.6338 5202.9436 93.8600 0.0000 40287.1136 -139384.7347 231.5306 -179671.8483 -139103.1980 231.1046 -57.3731 -24.1046 746896.0385 -14.9674 -14.5341 PRESSURE: 105280 -145.984 142.644 -251.014 164.787 187.781 103.488 -239.953 22.6594 178.575 GPRESSURE: 105280 -91.3108 153.477 -216.429 172.621 190.951 2.30652 -205.046 -16.9905 210.606 PRESSAVG: 105280 -29.4323 -185.761 166.966 -173.014 64.2087 -50.5436 132.427 -135.648 30.9277 GPRESSAVG: 105280 -29.5538 -187.202 164.741 -170.84 66.4661 -54.6097 136.989 -128.376 27.2305 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105280 CPU: 626.187, 0.00571029/step Wall: 626.187, 0.00571029/step, 0.000507581 hours remaining, 244.488281 MB of memory in use. ENERGY: 105280 3248.2357 16742.1762 14565.4586 201.4205 -219976.6301 5594.9215 103.6704 0.0000 40222.5881 -139298.1592 231.1598 -179520.7473 -139008.0661 230.9602 73.4574 103.4154 747439.2253 21.9014 21.3809 PRESSURE: 105320 68.0655 68.9313 -144.609 73.4124 -84.4929 -237.15 -84.7559 -302.993 -283.977 GPRESSURE: 105320 137.169 64.6922 -151.786 82.4725 -31.462 -269.887 -140.227 -96.2831 -310.79 PRESSAVG: 105320 -1.03196 23.9578 -120.054 31.0794 -6.37103 75.368 -76.3523 6.22258 -5.4327 GPRESSAVG: 105320 3.87487 6.15875 -117.506 43.2797 -10.1657 81.6701 -73.8753 12.4021 -5.20336 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105320 CPU: 626.416, 0.00572965/step Wall: 626.416, 0.00572965/step, 0.00044564 hours remaining, 244.488281 MB of memory in use. ENERGY: 105320 3289.6506 16796.2003 14587.8579 206.4689 -219845.2305 5421.6225 101.8738 0.0000 40205.7385 -139235.8181 231.0629 -179441.5566 -138959.9045 230.9191 -100.1347 -68.3612 747588.8461 -4.2786 -3.8314 PRESSURE: 105360 127.11 -159.554 -72.329 -133.708 148.799 258.417 -23.5148 195.871 179.722 GPRESSURE: 105360 168.73 -218.17 -125.548 -20.3527 181.157 153.448 16.5032 145.714 176.671 PRESSAVG: 105360 60.5216 -61.5267 -37.1403 -34.9679 -7.10584 -10.2674 18.5791 -81.2713 1.33146 GPRESSAVG: 105360 57.3432 -49.2991 -51.0891 -46.4288 -8.35649 -19.3539 14.1282 -92.8332 5.3562 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105360 CPU: 626.643, 0.00567632/step Wall: 626.643, 0.00567632/step, 0.000378422 hours remaining, 244.488281 MB of memory in use. ENERGY: 105360 3166.8356 16823.6125 14602.2205 201.1562 -220200.9034 5826.1378 96.9422 0.0000 40266.1416 -139217.8570 231.4101 -179483.9986 -138928.5178 230.8318 151.8770 175.5192 747498.3988 18.2491 18.1143 PRESSURE: 105400 -56.1135 -117.456 -169.466 -60.8475 -122.816 129.668 -158.887 58.6161 -96.2211 GPRESSURE: 105400 7.18122 -171.208 -72.7652 62.3356 -82.9839 82.3098 -103.356 114.054 -107.946 PRESSAVG: 105400 -20.7384 -24.0038 -83.4326 12.1628 14.6494 84.6945 -46.927 17.5693 19.3718 GPRESSAVG: 105400 -17.521 -31.8339 -77.8325 18.2894 17.9271 92.4257 -40.0306 20.9528 14.5839 TIMING: 105400 CPU: 626.872, 0.00573088/step Wall: 626.872, 0.00573089/step, 0.000318383 hours remaining, 244.488281 MB of memory in use. ENERGY: 105400 3269.3588 16801.2897 14515.6351 185.7838 -219775.6591 5394.4916 96.2234 0.0000 40255.1614 -139257.7153 231.3470 -179512.8767 -138968.2577 230.9205 -91.7168 -61.2494 747606.6362 4.4276 4.9967 PRESSURE: 105440 69.6444 60.6961 -92.0675 106.367 -157.125 117.12 -135.11 56.4149 51.0261 GPRESSURE: 105440 69.7933 49.9364 -50.6225 58.5241 -63.5403 132.623 -60.6084 241.917 54.2458 PRESSAVG: 105440 107.071 -47.3673 -14.787 5.2192 -73.1095 118.72 -19.5681 48.0913 30.2692 GPRESSAVG: 105440 106.237 -44.8003 -12.1557 4.67094 -76.3658 121.392 -23.8608 54.4099 33.3935 TIMING: 105440 CPU: 627.1, 0.00569773/step Wall: 627.1, 0.00569773/step, 0.000253232 hours remaining, 244.488281 MB of memory in use. ENERGY: 105440 3204.5971 16832.9475 14493.3154 187.3050 -219954.8273 5532.4136 93.4609 0.0000 40345.6578 -139265.1300 231.8670 -179610.7877 -138979.1410 231.1250 -12.1516 20.1663 745818.5555 21.4104 21.0883 PRESSURE: 105480 -205.506 -117.42 204.321 -117.785 -291.712 293.583 147.578 239.835 341.942 GPRESSURE: 105480 -135.035 -42.7569 192.357 -77.0393 -286.092 353.938 77.6084 24.4311 344.591 PRESSAVG: 105480 48.1757 -26.6383 114.978 -9.75085 -91.0997 134.784 48.5627 72.1021 -1.48799 GPRESSAVG: 105480 46.5627 -20.0102 110.724 -9.07352 -87.5561 134.208 47.1086 60.1963 -3.79581 TIMING: 105480 CPU: 627.328, 0.0057036/step Wall: 627.328, 0.0057036/step, 0.00019012 hours remaining, 244.609375 MB of memory in use. ENERGY: 105480 3193.9491 16909.3960 14615.3110 184.5441 -219875.7302 5379.8118 97.2744 0.0000 40203.2594 -139292.1843 231.0487 -179495.4437 -139003.2171 231.3026 -51.7590 -25.5117 747183.3331 -14.8040 -14.9297 PRESSURE: 105520 -28.1942 -189.187 143.763 -209.5 35.0899 -115.4 154.654 -155.346 -21.8822 GPRESSURE: 105520 -11.664 -226.058 125.205 -174.807 74.3341 -101.423 236.284 -177.207 8.55033 PRESSAVG: 105520 -32.3776 -47.5247 187.627 -60.3318 51.3874 33.2621 173.888 -0.592327 -26.9765 GPRESSAVG: 105520 -32.1036 -46.7102 196.336 -66.9349 54.1987 33.9988 164.222 10.7069 -31.3813 TIMING: 105520 CPU: 627.557, 0.00573035/step Wall: 627.557, 0.00573036/step, 0.000127341 hours remaining, 244.570312 MB of memory in use. ENERGY: 105520 3182.2609 16862.7121 14562.6178 203.2933 -219983.1145 5423.6797 98.5904 0.0000 40334.5141 -139315.4462 231.8030 -179649.9603 -139017.3789 231.0120 -4.9955 23.7401 747228.0486 -2.6555 -3.0954 PRESSURE: 105560 285.707 -94.2 64.4055 -93.8612 -43.8583 164.151 57.5788 121.609 -90.3445 GPRESSURE: 105560 336.791 -89.9559 47.2859 -43.6765 -9.94062 93.0734 144.207 184.449 -91.6042 PRESSAVG: 105560 18.0269 -58.499 9.59065 -74.1855 -33.4794 117.844 9.56843 70.5998 0.0843191 GPRESSAVG: 105560 18.3759 -56.7869 2.86134 -75.2504 -37.3221 109.205 18.1323 67.344 6.14209 TIMING: 105560 CPU: 627.786, 0.00570605/step Wall: 627.786, 0.00570605/step, 6.34005e-05 hours remaining, 244.570312 MB of memory in use. ENERGY: 105560 3143.4124 16853.0371 14586.1335 203.4026 -220088.8868 5510.7478 95.1765 0.0000 40380.4534 -139316.5234 232.0670 -179696.9768 -139029.2077 231.1735 50.5015 78.4152 746903.3415 -5.1227 -4.2680 PRESSURE: 105600 -365.98 78.6749 29.6221 83.7839 -182.425 62.3755 42.2475 -9.70447 -107.846 GPRESSURE: 105600 -264.441 92.1343 -38.3879 41.9148 -183.256 59.1634 68.9819 31.5252 -107.769 PRESSAVG: 105600 -5.7234 -29.1879 -76.6607 -25.2326 36.4647 77.4241 -75.9882 22.6663 36.1341 GPRESSAVG: 105600 -4.63463 -34.3404 -76.6149 -27.9046 36.5481 76.8092 -69.7495 18.9932 34.6453 TIMING: 105600 CPU: 628.017, 0.00577897/step Wall: 628.017, 0.00577897/step, 0 hours remaining, 244.570312 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: 105600 3179.9271 16743.9683 14494.3662 193.8318 -219725.6072 5406.3042 97.7076 0.0000 40220.4482 -139389.0537 231.1475 -179609.5019 -139097.6820 231.5276 -218.7501 -185.1554 747739.9942 22.2918 22.1863 TCL: Setting parameter langevintemp to 235 TCL: Setting parameter langevinpistontemp to 235 TCL: Running for 600 steps PRESSURE: 105600 -364.229 79.5687 31.4877 84.6776 -184.595 62.9301 44.1131 -9.15005 -105.681 GPRESSURE: 105600 -263.797 92.642 -37.8607 42.4224 -182.887 59.4514 69.5092 31.8132 -107.334 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 105600 3179.9271 16743.9683 14494.3662 193.8318 -219725.6065 5406.3042 97.7076 0.0000 40219.4158 -139390.0854 231.1415 -179609.5012 -139107.5960 231.1415 -218.1681 -184.6727 747739.9942 -218.1681 -184.6727 PRESSURE: 105640 -302.082 -63.8527 -40.1479 -51.8714 -243.611 106.475 -6.40675 42.7625 -249.154 GPRESSURE: 105640 -306.977 82.6016 -71.029 -49.6706 -274.079 117.95 8.04647 -1.62486 -117.762 PRESSAVG: 105640 5.07308 -59.9007 35.0076 -51.9388 -16.1735 83.4509 55.4449 21.9249 22.9295 GPRESSAVG: 105640 2.93541 -46.6235 38.9754 -49.9668 -17.4411 85.8739 43.3105 18.3343 26.4519 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105640 CPU: 628.26, 0.00575595/step Wall: 628.26, 0.00575595/step, 0.000895371 hours remaining, 244.609375 MB of memory in use. ENERGY: 105640 3262.0630 16876.4311 14555.0880 202.5695 -219882.1429 5381.4651 97.9850 0.0000 40187.4717 -139319.0695 230.9580 -179506.5412 -139042.7110 230.8503 -264.9492 -232.9397 748208.3288 3.9430 3.9821 PRESSURE: 105680 229.422 86.2425 -59.8416 68.7792 -59.922 -75.168 -12.4425 -157.431 -387.466 GPRESSURE: 105680 249.133 67.086 -47.2309 -20.7092 35.998 -97.2121 -11.4131 -28.6062 -422.03 PRESSAVG: 105680 57.108 -34.3559 -108.519 -30.6402 34.2717 30.97 -61.1767 -43.2059 24.6618 GPRESSAVG: 105680 53.3464 -48.6792 -107.735 -29.5486 33.8864 32.8823 -52.8021 -32.2944 26.2859 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105680 CPU: 628.488, 0.00569698/step Wall: 628.488, 0.00569697/step, 0.000822896 hours remaining, 244.488281 MB of memory in use. ENERGY: 105680 3208.8366 16873.7032 14508.5326 196.4643 -220038.8868 5547.6084 96.7183 0.0000 40359.8775 -139247.1460 231.9488 -179607.0235 -138959.4939 230.6216 -72.6553 -45.6330 746912.5481 38.6805 37.8396 PRESSURE: 105720 -261.044 -32.4657 -58.2614 -98.7434 -80.059 -52.2384 -17.2102 -150.085 176.725 GPRESSURE: 105720 -193.631 16.284 -133.455 -119 -69.3745 42.6181 96.5308 -134.536 203.7 PRESSAVG: 105720 8.57766 16.086 -42.3824 -32.1655 78.6751 -13.7801 8.69619 -110.693 -109.043 GPRESSAVG: 105720 11.3965 23.5678 -44.9165 -26.5805 79.9332 -8.02493 7.25736 -125.144 -110.289 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105720 CPU: 628.715, 0.00569655/step Wall: 628.715, 0.00569656/step, 0.000759541 hours remaining, 244.531250 MB of memory in use. ENERGY: 105720 3212.0652 16850.0762 14550.1309 204.1619 -219857.7525 5513.6017 98.8660 0.0000 40200.2939 -139228.5567 231.0316 -179428.8506 -138955.6116 231.4195 -54.7928 -19.7685 747122.7677 -7.2633 -6.3196 PRESSURE: 105760 -17.5435 90.8987 -136.612 17.1118 55.5574 65.9944 -162.608 29.489 -258.672 GPRESSURE: 105760 64.9202 131.44 -93.6205 32.6161 23.3193 -7.98133 -61.6562 114.406 -224.661 PRESSAVG: 105760 -88.7001 119.22 9.63167 44.0673 84.1237 41.422 12.4518 -25.0997 -27.7521 GPRESSAVG: 105760 -81.0573 108.484 12.6657 27.0054 86.4878 37.3039 13.6246 -15.1189 -38.6418 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105760 CPU: 628.944, 0.00572458/step Wall: 628.944, 0.00572457/step, 0.00069967 hours remaining, 244.531250 MB of memory in use. ENERGY: 105760 3232.2994 16957.7624 14636.2118 191.9911 -219639.9925 5412.2375 100.0741 0.0000 40023.0449 -139086.3713 230.0130 -179109.4162 -138807.9978 231.1466 -73.5526 -45.4738 748138.9096 -10.7762 -11.0705 PRESSURE: 105800 5.63875 153.436 96.9092 96.7506 258.706 -72.6632 47.831 -89.6194 70.1332 GPRESSURE: 105800 33.9672 172.47 87.1675 64.2777 259.773 -80.9328 -132.071 -98.4308 125.445 PRESSAVG: 105800 -14.9264 57.995 52.0029 -5.82238 34.1692 7.60722 4.29618 -20.1231 8.99113 GPRESSAVG: 105800 -19.8953 65.8555 43.3479 14.8156 34.58 5.21672 0.64315 -18.3596 15.1677 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105800 CPU: 629.173, 0.0057206/step Wall: 629.173, 0.0057206/step, 0.000635623 hours remaining, 244.531250 MB of memory in use. ENERGY: 105800 3176.4246 16892.6831 14593.0125 189.7362 -219977.9361 5594.4637 104.2514 0.0000 40335.5141 -139091.8506 231.8088 -179427.3647 -138801.6572 231.2729 111.4928 139.7285 747728.2261 9.4113 9.9508 PRESSURE: 105840 78.8428 10.6175 78.7327 33.2033 -167.49 62.7763 57.0089 79.4202 -390.213 GPRESSURE: 105840 72.3042 23.0686 16.3375 61.4198 -94.4573 127.742 14.6172 30.6519 -377.603 PRESSAVG: 105840 -28.253 55.1855 137.661 39.1015 -54.6593 12.3657 99.9454 6.91314 -0.136208 GPRESSAVG: 105840 -29.845 46.7769 134.74 36.0597 -56.092 13.5609 105.051 -0.912094 4.34684 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105840 CPU: 629.401, 0.00569221/step Wall: 629.401, 0.00569221/step, 0.000569221 hours remaining, 244.531250 MB of memory in use. ENERGY: 105840 3300.5608 16902.4526 14561.6420 194.7347 -219771.6672 5414.8019 102.3346 0.0000 40219.7775 -139075.3631 231.1436 -179295.1406 -138800.5349 231.7908 -159.6200 -133.2520 748816.6143 -27.6828 -27.1967 PRESSURE: 105880 -133.953 -82.5181 78.0423 -76.8828 -25.5976 -360.916 118.744 -284.853 -197.645 GPRESSURE: 105880 0.990229 -7.07305 107.083 -226.843 -73.1124 -336.725 238.341 -224.887 -193.54 PRESSAVG: 105880 63.6403 -106.765 40.1823 -93.0326 -30.5388 -170.851 52.0795 -129.386 -27.3535 GPRESSAVG: 105880 68.8402 -101.818 43.3232 -91.7162 -33.4164 -168.244 46.0195 -124.367 -29.877 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105880 CPU: 629.63, 0.00573176/step Wall: 629.63, 0.00573176/step, 0.00050949 hours remaining, 244.492188 MB of memory in use. ENERGY: 105880 3232.4048 17047.1311 14584.9164 178.5516 -220103.0816 5597.2131 103.0110 0.0000 40390.6208 -138969.2329 232.1255 -179359.8537 -138690.7979 232.3622 -119.0652 -88.5539 748093.7039 1.9160 1.8490 PRESSURE: 105920 100.415 -239.857 -120.573 -245.897 -221.265 205.435 -36.0733 298.155 -125.229 GPRESSURE: 105920 96.1366 -244.998 -163.773 -212.054 -145.727 173.644 9.84213 246.649 -113.264 PRESSAVG: 105920 3.07677 -150.212 -22.4895 -156.131 37.0497 32.7062 44.6789 130.41 -0.736853 GPRESSAVG: 105920 4.26387 -147.629 -17.6884 -162.535 38.083 31.729 49.2925 127.348 -1.49782 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105920 CPU: 629.861, 0.00576968/step Wall: 629.861, 0.00576968/step, 0.000448753 hours remaining, 244.492188 MB of memory in use. ENERGY: 105920 3128.9462 16939.2803 14586.8016 197.0873 -219676.9915 5382.1321 95.7449 0.0000 40388.1427 -138958.8565 232.1112 -179346.9991 -138675.6881 231.7745 -82.0266 -54.2850 747698.5277 13.1299 13.6164 PRESSURE: 105960 -25.0176 63.5962 -181.887 61.0123 19.1509 -101.714 -61.1463 -14.1838 -225.476 GPRESSURE: 105960 76.0981 62.0211 -99.7349 49.2755 27.9629 -85.4947 -30.5634 -12.2676 -239.308 PRESSAVG: 105960 124.12 -98.2876 -199.277 -107.696 -97.965 -106.436 -94.9533 -19.538 25.477 GPRESSAVG: 105960 119.953 -98.3771 -196.95 -104.675 -85.4144 -115.056 -94.6923 -5.10202 18.1809 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105960 CPU: 630.088, 0.00568089/step Wall: 630.088, 0.00568089/step, 0.000378726 hours remaining, 244.492188 MB of memory in use. ENERGY: 105960 3182.1647 16906.3918 14599.2582 201.8631 -220058.4650 5640.2633 89.3359 0.0000 40518.6807 -138920.5072 232.8614 -179439.1879 -138633.8624 232.0017 -77.1143 -45.0824 747300.5501 17.2108 17.5732 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 106000 WRITING COORDINATES TO RESTART FILE AT STEP 106000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 106000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 106000 -67.2123 -26.3545 -178.412 1.84684 -514.22 70.4614 -70.4909 58.2766 445.193 GPRESSURE: 106000 -71.8588 53.8937 -196.097 -46.8625 -391.652 108.403 -88.568 44.7037 406.811 PRESSAVG: 106000 -71.2514 -85.3032 -123.389 -72.0028 61.5893 55.5046 -3.55221 90.1924 -9.54999 GPRESSAVG: 106000 -69.2292 -85.5192 -134.398 -68.672 53.1648 58.1347 -7.35303 81.6757 -2.72606 TIMING: 106000 CPU: 630.387, 0.00747289/step Wall: 630.387, 0.0074729/step, 0.000415161 hours remaining, 244.609375 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: 106000 3182.9999 16990.2490 14522.9837 202.9342 -219917.4940 5534.4558 92.9665 0.0000 40477.9008 -138913.0041 232.6271 -179390.9049 -138627.0232 232.1603 -45.4132 -18.9000 747453.8305 -6.4040 -6.2635 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 106000 PRESSURE: 106040 120.487 -23.2155 75.1777 -28.5688 180.55 35.1851 222.544 -1.71679 161.637 GPRESSURE: 106040 124.307 -95.8064 97.4721 -61.5893 227.78 28.6152 148.265 10.5203 190.57 PRESSAVG: 106040 -16.8208 -60.2659 -100.297 -41.6087 -38.6383 24.4792 30.1281 -5.28669 13.365 GPRESSAVG: 106040 -19.4946 -55.0775 -87.276 -46.9224 -36.8083 27.5554 21.3738 -8.36078 14.4773 TIMING: 106040 CPU: 630.614, 0.00568219/step Wall: 630.614, 0.00568219/step, 0.000252542 hours remaining, 244.609375 MB of memory in use. ENERGY: 106040 3238.7734 16902.1331 14583.6616 214.2238 -219909.4727 5653.5421 88.9832 0.0000 40312.3878 -138915.7678 231.6758 -179228.1555 -138635.9821 232.0486 154.2246 180.8857 746969.1207 -14.0314 -13.9419 PRESSURE: 106080 -54.9398 -116.039 -92.1095 -125.359 226.992 -31.8372 -33.0261 -72.2198 267.022 GPRESSURE: 106080 72.044 -74.5974 -153.781 -124.857 228.504 -47.6386 -13.7582 -141.444 207.471 PRESSAVG: 106080 -69.7156 -9.93584 -123.62 -17.293 3.71228 -78.584 -16.9234 -116.178 22.9563 GPRESSAVG: 106080 -61.5254 -15.1446 -126.439 -26.299 -2.48588 -77.6344 -10.9695 -117.999 20.9185 TIMING: 106080 CPU: 630.845, 0.0057705/step Wall: 630.845, 0.0057705/step, 0.00019235 hours remaining, 244.609375 MB of memory in use. ENERGY: 106080 3194.9425 17106.1167 14564.3025 199.1648 -220014.9166 5575.8936 90.8396 0.0000 40316.9982 -138966.6588 231.7023 -179283.6570 -138681.4998 231.9645 146.3581 169.3397 747306.3721 -14.3490 -14.3643 PRESSURE: 106120 -33.994 106.447 162.815 67.7316 167.955 -186.809 108.729 -246.414 255.382 GPRESSURE: 106120 30.5106 162.438 143.913 56.7621 132.016 -144.49 114.296 -250.49 302.977 PRESSAVG: 106120 -15.4269 -28.2288 -24.6357 -53.3252 79.0928 30.8891 -28.6104 -11.4499 -42.8099 GPRESSAVG: 106120 -27.998 -18.9303 -26.0745 -41.205 84.5485 28.2595 -23.3969 -15.3362 -37.3622 TIMING: 106120 CPU: 631.077, 0.00578892/step Wall: 631.077, 0.00578891/step, 0.000128642 hours remaining, 244.609375 MB of memory in use. ENERGY: 106120 3179.1152 16991.5932 14605.5120 197.5001 -220038.4674 5724.7336 98.5043 0.0000 40324.9754 -138916.5336 231.7482 -179241.5090 -138638.3545 232.4829 129.7808 155.1678 746995.7090 6.9520 6.3961 PRESSURE: 106160 -51.9338 -156.408 -78.3818 -201.319 138.237 162.137 -170.391 62.8695 -123.741 GPRESSURE: 106160 68.5118 -210.629 -74.2871 -205.258 143.327 138.429 -225.735 -26.9579 -161.83 PRESSAVG: 106160 -22.5532 -50.6222 92.1342 -87.8882 30.0179 -32.8578 21.9568 -118.491 60.905 GPRESSAVG: 106160 -10.106 -65.1504 96.149 -99.0011 22.6225 -36.4737 17.8126 -108.406 57.8875 TIMING: 106160 CPU: 631.306, 0.00572596/step Wall: 631.306, 0.00572596/step, 6.36218e-05 hours remaining, 244.609375 MB of memory in use. ENERGY: 106160 3204.7346 16924.4547 14574.9587 210.4458 -219766.0662 5626.9818 98.6424 0.0000 40226.9787 -138898.8694 231.1850 -179125.8481 -138618.4845 231.7780 -12.4795 16.6694 747988.6935 22.7899 23.4680 PRESSURE: 106200 266.843 -92.8002 76.4769 -138.433 -51.3398 -103.936 -15.8867 -234.65 513.312 GPRESSURE: 106200 224.671 -16.8431 80.9048 -226.007 77.143 -46.4543 20.0554 -115.408 506.334 PRESSAVG: 106200 31.8067 15.957 142.917 -34.5821 60.2342 34.3117 42.3487 -81.8672 -39.7821 GPRESSAVG: 106200 21.9712 21.0532 138.46 -27.3923 67.6006 39.0931 46.3432 -88.9314 -38.5184 TIMING: 106200 CPU: 631.532, 0.0056664/step Wall: 631.532, 0.00566641/step, 0 hours remaining, 244.609375 MB of memory in use. ENERGY: 106200 3132.7332 17001.0970 14547.2273 202.6324 -219954.5710 5582.6940 94.1475 0.0000 40444.8329 -138949.2067 232.4370 -179394.0396 -138663.6701 231.9523 242.9384 269.3825 747349.8874 17.4196 17.0178 TCL: Setting parameter langevintemp to 236 TCL: Setting parameter langevinpistontemp to 236 TCL: Running for 600 steps PRESSURE: 106200 263.607 -96.6215 77.0842 -142.254 -49.7974 -101.624 -15.2791 -232.337 513.9 GPRESSURE: 106200 224.099 -16.3469 81.0108 -225.511 77.0673 -46.5187 20.1617 -115.473 506.701 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 106200 3132.7332 17001.0970 14547.2273 202.6324 -219954.5708 5582.6940 94.1475 0.0000 40443.8046 -138950.2348 232.4311 -179394.0394 -138662.4823 232.4311 242.5698 269.2892 747349.8874 242.5698 269.2892 PRESSURE: 106240 397.206 -34.2763 66.5217 -78.799 -50.2409 390.834 42.6939 284.426 414.059 GPRESSURE: 106240 478.77 -36.077 14.2073 -132.55 3.0439 347.751 63.4174 273.828 372.268 PRESSAVG: 106240 -48.8007 -57.1028 27.1599 -108.054 -14.1358 49.9354 -15.4219 -70.4062 49.0246 GPRESSAVG: 106240 -43.3552 -60.9908 29.5856 -118.14 -19.1265 47.0609 -23.1915 -66.1038 48.243 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 106240 CPU: 631.775, 0.00575272/step Wall: 631.775, 0.00575271/step, 0.000894867 hours remaining, 244.609375 MB of memory in use. ENERGY: 106240 3216.8471 16891.5652 14591.8871 198.3778 -219806.7569 5526.9855 90.6431 0.0000 40355.2406 -138935.2107 231.9221 -179290.4513 -138653.7211 231.6158 253.6750 284.6939 746911.0275 -4.6373 -4.7462 PRESSURE: 106280 200.863 11.7758 -260.548 -13.4123 298.654 -148.43 -237.194 -153.217 -19.5148 GPRESSURE: 106280 207.463 124.157 -221.977 95.3591 295.484 -220.463 -263.708 -81.7521 55.1842 PRESSAVG: 106280 82.9733 -21.9625 -109.292 -56.2086 -90.2253 56.4873 -107.998 -0.795852 6.22897 GPRESSAVG: 106280 82.2369 -21.9659 -107.035 -40.703 -91.799 53.7795 -98.5071 -0.81618 8.44598 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 106280 CPU: 632.004, 0.00571724/step Wall: 632.004, 0.00571724/step, 0.000825823 hours remaining, 244.609375 MB of memory in use. ENERGY: 106280 3163.8801 16977.4422 14611.1108 206.6225 -219801.2648 5559.7918 96.4619 0.0000 40393.0647 -138792.8908 232.1395 -179185.9555 -138508.1383 231.8752 160.0006 186.0439 746649.5595 -0.3410 -0.3720 PRESSURE: 106320 -40.103 -6.59521 -132.407 -17.8837 104.056 -40.2641 -46.6397 -34.4959 -224.057 GPRESSURE: 106320 10.0838 -15.2892 -178.588 -173.403 173.345 -48.1139 -51.9318 28.1244 -245.161 PRESSAVG: 106320 21.9387 -28.3348 -59.2271 -46.2919 -73.2816 -37.0555 -5.45066 -42.0894 -23.5526 GPRESSAVG: 106320 19.6508 -22.8457 -72.1376 -57.4366 -67.5473 -37.0378 -3.9499 -37.7293 -25.6592 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 106320 CPU: 632.233, 0.00573665/step Wall: 632.233, 0.00573665/step, 0.000764886 hours remaining, 244.609375 MB of memory in use. ENERGY: 106320 3192.8284 16932.3737 14560.5967 211.5652 -219523.9238 5359.9910 102.3948 0.0000 40351.6820 -138812.4919 231.9017 -179164.1739 -138530.8342 231.3643 -53.3682 -20.5776 747208.2608 -24.9652 -24.5186 PRESSURE: 106360 -169.877 -236.661 -86.629 -275.21 -122.064 -77.3986 45.5504 -115.936 -199.073 GPRESSURE: 106360 -220.79 -122.823 -208.12 -186.463 -105.947 -16.8528 21.5259 -114.835 -87.1315 PRESSAVG: 106360 -65.9687 -12.6091 -178.082 -33.8609 62.6949 -12.6941 -65.2188 -26.602 -57.9531 GPRESSAVG: 106360 -65.9205 -15.6151 -165.613 -23.3135 61.3053 -13.2192 -79.9955 -30.618 -56.9602 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 106360 CPU: 632.46, 0.00567241/step Wall: 632.46, 0.00567241/step, 0.000693295 hours remaining, 244.609375 MB of memory in use. ENERGY: 106360 3192.2245 17004.8098 14586.4750 188.9120 -219419.5610 5247.6920 106.0938 0.0000 40278.2638 -138815.0899 231.4797 -179093.3537 -138532.3897 231.9425 -163.6710 -137.9560 748005.2775 -20.4090 -20.5251 PRESSURE: 106400 -337.112 191.074 -162.85 140.773 -71.3405 84.9795 -13.6236 87.0759 224.703 GPRESSURE: 106400 -303.353 183.704 -161.968 -15.4257 -89.8818 43.2742 45.9596 138.959 304.077 PRESSAVG: 106400 -44.4401 2.26341 -201.816 -45.4523 77.6896 -92.9091 -56.2675 -123.924 41.5079 GPRESSAVG: 106400 -43.1889 -5.12932 -209.148 -46.5477 75.7568 -91.6692 -42.5166 -121.637 42.7115 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 106400 CPU: 632.689, 0.0057163/step Wall: 632.689, 0.0057163/step, 0.000635144 hours remaining, 244.609375 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: 106400 3188.5398 16907.2857 14572.3317 212.5175 -219879.8570 5572.4941 106.2383 0.0000 40606.9837 -138713.4662 233.3689 -179320.4499 -138426.2681 232.2306 -61.2497 -29.7193 747371.6032 24.9191 25.0931 PRESSURE: 106440 -57.1414 -246.653 4.8282 -282.783 258.047 21.7903 69.4189 111.225 -65.7153 GPRESSURE: 106440 19.028 -156.395 -23.0771 -155.874 242.903 -60.1656 54.4839 122.027 -49.4063 PRESSAVG: 106440 -22.3697 -53.3219 -31.7689 -95.3248 31.1265 -23.7208 86.6036 25.0717 25.0455 GPRESSAVG: 106440 -24.6237 -35.8078 -28.7042 -108.655 35.4889 -20.3184 86.5265 12.9747 23.2114 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 106440 CPU: 632.917, 0.00570118/step Wall: 632.917, 0.00570118/step, 0.000570118 hours remaining, 244.609375 MB of memory in use. ENERGY: 106440 3214.3527 16975.5711 14613.5852 199.3908 -219659.9111 5662.1853 102.6058 0.0000 40253.5807 -138638.6397 231.3379 -178892.2203 -138363.6068 232.3740 45.0636 70.8415 747589.2081 11.2674 11.3589 PRESSURE: 106480 -16.7139 -129.302 -196.436 -144.75 9.51406 -244.589 -229.833 -54.6522 -158.625 GPRESSURE: 106480 66.4579 -87.7663 -127.509 -101.598 51.7884 -178.801 -274.481 -16.7318 -182.751 PRESSAVG: 106480 73.8068 -67.7866 4.02933 -94.0191 -66.9318 -137.447 11.7741 17.8816 -5.40398 GPRESSAVG: 106480 77.7858 -76.5355 8.96676 -83.3336 -68.1491 -138.861 -1.6057 22.9497 -8.3997 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 106480 CPU: 633.146, 0.0057318/step Wall: 633.146, 0.0057318/step, 0.000509494 hours remaining, 244.609375 MB of memory in use. ENERGY: 106480 3231.8349 16854.8712 14529.7236 190.2561 -219885.6064 5646.9284 98.9434 0.0000 40837.5398 -138495.5090 234.6939 -179333.0488 -138200.5380 232.9440 -55.2750 -21.5015 747863.1942 0.4903 0.4123 PRESSURE: 106520 -45.4644 -85.3908 28.7624 -83.4577 240.953 -91.9122 -42.2226 12.4644 457.882 GPRESSURE: 106520 -7.78015 -32.4664 67.6659 -67.3728 310.557 -190.009 -16.9318 -14.9 445.417 PRESSAVG: 106520 -21.5442 -18.162 10.1552 -31.5764 29.4225 -137.422 -43.8055 12.7872 22.5573 GPRESSAVG: 106520 -21.7247 -17.4106 10.523 -39.456 28.8187 -129.895 -39.6092 17.4797 23.4238 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 106520 CPU: 633.373, 0.00567273/step Wall: 633.373, 0.00567273/step, 0.000441212 hours remaining, 244.609375 MB of memory in use. ENERGY: 106520 3211.1353 16892.3511 14533.2064 190.3393 -219956.9709 5817.0761 96.1145 0.0000 40769.0032 -138447.7450 234.3000 -179216.7483 -138159.0979 233.4046 217.7904 249.3980 747418.5884 10.1452 10.1726 PRESSURE: 106560 -273.399 -144.545 316.449 -127.346 -371.812 -232.68 217.198 -185.938 38.716 GPRESSURE: 106560 -235.022 -61.7873 245.598 -170.618 -366.695 -197.305 343.107 -85.3291 85.6409 PRESSAVG: 106560 -18.984 -70.4285 167.984 -54.8581 46.7865 -97.948 68.8197 -18.5453 -25.1819 GPRESSAVG: 106560 -14.5335 -66.881 167.891 -55.8032 42.2584 -105.451 78.5059 -21.5383 -25.4974 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 106560 CPU: 633.6, 0.00567306/step Wall: 633.6, 0.00567306/step, 0.000378204 hours remaining, 244.609375 MB of memory in use. ENERGY: 106560 3221.6096 16919.0947 14544.7332 205.0801 -219441.0736 5323.1807 93.9072 0.0000 40737.2413 -138396.2267 234.1175 -179133.4681 -138108.8021 233.9098 -202.1649 -172.0254 749103.5939 0.8735 0.7425 PRESSURE: 106600 -163.326 -134.271 28.4561 -116.087 68.9922 -105.008 -28.2439 -86.1377 -88.1213 GPRESSURE: 106600 -189.951 -129.427 -25.2314 -91.0791 133.756 -174.634 -42.3583 -112.583 -36.649 PRESSAVG: 106600 31.7909 -84.584 78.7615 -70.0316 -43.0363 -50.6507 -1.95369 -16.1595 68.4457 GPRESSAVG: 106600 22.0017 -95.6796 68.7315 -68.7146 -35.7976 -50.305 -1.94664 -21.4615 71.0935 TIMING: 106600 CPU: 633.83, 0.00574561/step Wall: 633.83, 0.00574562/step, 0.000319201 hours remaining, 244.609375 MB of memory in use. ENERGY: 106600 3208.4519 16809.1103 14581.3189 198.0071 -219376.8274 5489.1443 97.8007 0.0000 40655.8649 -138337.1291 233.6498 -178992.9940 -138044.5461 232.9310 -60.8183 -30.9481 749429.5426 19.0668 19.0992 PRESSURE: 106640 -370.524 -33.0404 52.5149 5.67808 26.0698 -74.7164 30.708 -128.934 -16.8014 GPRESSURE: 106640 -287.087 -58.0209 -41.3678 108.901 56.3647 -21.2184 128.648 -40.5618 -38.9035 PRESSAVG: 106640 -25.3776 -33.1668 114.169 -5.48686 37.2568 -2.36409 69.135 -22.9192 -19.5773 GPRESSAVG: 106640 -22.5545 -27.2138 119.12 3.72193 34.8049 5.93148 72.2491 -20.8034 -20.8275 TIMING: 106640 CPU: 634.056, 0.00565549/step Wall: 634.056, 0.00565548/step, 0.000251355 hours remaining, 244.609375 MB of memory in use. ENERGY: 106640 3247.5998 16938.5307 14588.5043 214.9817 -219653.2442 5666.0382 99.1301 0.0000 40606.4736 -138291.9857 233.3660 -178898.4593 -138005.8281 233.0646 -120.4186 -89.8753 748058.7256 -2.5660 -2.8591 PRESSURE: 106680 -313.834 -140.575 -2.76038 -112.474 -112.197 -275.935 41.3235 -350.311 20.1855 GPRESSURE: 106680 -333.55 -128.522 -72.1561 -83.2542 -61.425 -376.757 64.7534 -254.08 80.6409 PRESSAVG: 106680 -10.1158 -23.1414 -16.9655 12.8539 141.658 -71.5438 -1.77466 -131.585 17.8062 GPRESSAVG: 106680 -10.8529 -22.041 -18.9994 2.36682 146.255 -80.1856 -1.36906 -122.004 14.9636 TIMING: 106680 CPU: 634.287, 0.00577565/step Wall: 634.287, 0.00577566/step, 0.000192522 hours remaining, 244.609375 MB of memory in use. ENERGY: 106680 3163.5720 17080.8746 14536.7359 207.1048 -219589.7085 5569.7665 101.2102 0.0000 40541.0412 -138389.4033 232.9899 -178930.4445 -138105.0174 233.4190 -135.2817 -104.7779 747897.4277 49.7827 50.1218 PRESSURE: 106720 -156.627 -50.0732 -222.394 -44.6612 -9.90064 -96.3155 -160.764 -161.327 -20.4337 GPRESSURE: 106720 -139.083 -41.3287 -213.57 -80.1107 84.5569 -29.3837 -175.064 -68.7983 -37.9395 PRESSAVG: 106720 -40.8444 -120.129 18.7835 -105.978 6.29037 -43.2871 76.4453 -109.927 -0.853368 GPRESSAVG: 106720 -39.6743 -117.647 20.38 -96.1637 -0.409757 -45.2047 71.8962 -115.927 4.99672 TIMING: 106720 CPU: 634.517, 0.00574181/step Wall: 634.517, 0.00574181/step, 0.000127596 hours remaining, 244.609375 MB of memory in use. ENERGY: 106720 3286.5194 16856.1057 14576.8204 204.0525 -219748.4081 5648.6359 104.3917 0.0000 40631.6901 -138440.1924 233.5109 -179071.8825 -138158.5640 232.7980 -62.3203 -30.8220 747655.3426 -11.8025 -11.6958 PRESSURE: 106760 -105.485 80.9723 -48.268 67.0609 -199.022 -169.039 -14.8133 -121.524 -311.174 GPRESSURE: 106760 -19.9044 -38.9889 -47.285 59.854 -173.472 -175.118 51.8888 -110.201 -318.568 PRESSAVG: 106760 -48.6581 -37.6477 -98.8023 -41.9088 55.9062 -57.6645 -46.2101 -70.3887 -8.13332 GPRESSAVG: 106760 -52.577 -40.374 -94.5377 -52.4294 60.0894 -53.814 -58.6845 -70.3236 -7.21662 TIMING: 106760 CPU: 634.746, 0.00573189/step Wall: 634.746, 0.00573189/step, 6.36876e-05 hours remaining, 244.609375 MB of memory in use. ENERGY: 106760 3227.2343 17043.8573 14589.9123 210.2924 -219826.1325 5621.3407 96.6372 0.0000 40570.3429 -138466.5154 233.1583 -179036.8583 -138188.5827 233.3663 -205.2268 -170.6480 747746.9625 -0.2951 0.0986 PRESSURE: 106800 18.7768 -1.20481 100.413 -31.4393 -89.3103 86.0467 89.3297 221.066 -278.662 GPRESSURE: 106800 5.81863 -59.0673 80.2271 40.4981 -44.6664 59.3565 95.3498 196.906 -247.438 PRESSAVG: 106800 -1.06517 -18.5798 -17.5088 -45.1486 39.6314 -70.1292 -9.17657 24.9947 -79.2559 GPRESSAVG: 106800 10.2298 -14.7264 -18.6165 -30.9447 33.6852 -67.7001 6.91532 25.8413 -85.3563 TIMING: 106800 CPU: 634.974, 0.00571168/step Wall: 634.974, 0.00571168/step, 0 hours remaining, 244.609375 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: 106800 3208.5455 17087.8407 14582.1171 196.1156 -219817.3700 5545.5425 94.1626 0.0000 40644.5568 -138458.4894 233.5848 -179103.0461 -138172.1488 232.8357 -116.3983 -95.4287 747705.6531 -13.5632 -13.8138 TCL: Setting parameter langevintemp to 237 TCL: Setting parameter langevinpistontemp to 237 TCL: Running for 600 steps PRESSURE: 106800 18.6236 -1.25045 102.722 -31.4849 -88.3268 88.7824 91.6387 223.802 -278.856 GPRESSURE: 106800 6.34474 -59.3558 80.5857 40.2096 -44.9339 59.501 95.7084 197.051 -247.651 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 106800 3208.5455 17087.8407 14582.1171 196.1156 -219817.3694 5545.5424 94.1626 0.0000 40643.5213 -138459.5243 233.5789 -179103.0455 -138176.0239 233.5789 -116.1863 -95.4135 747705.6531 -116.1863 -95.4135 PRESSURE: 106840 41.0971 53.834 52.4221 55.7881 100.724 -55.4734 -12.7515 108.642 55.3316 GPRESSURE: 106840 106.809 -15.1352 15.8951 127.956 146.432 -127.263 7.03611 123.538 67.7743 PRESSAVG: 106840 -39.6864 -0.0472558 41.5274 -14.1567 72.5418 -180.415 8.7735 -37.0104 -16.513 GPRESSAVG: 106840 -47.1876 -15.2317 49.0105 -11.0194 72.647 -183.785 -2.62119 -42.8264 -7.11221 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 106840 CPU: 635.215, 0.00568644/step Wall: 635.215, 0.00568644/step, 0.000884557 hours remaining, 244.609375 MB of memory in use. ENERGY: 106840 3248.0592 17013.9866 14550.2422 189.6079 -219819.2796 5751.0222 92.7175 0.0000 40548.3878 -138425.2562 233.0321 -178973.6440 -138144.9652 233.6382 65.7175 107.0053 747362.1039 5.4474 6.1157 PRESSURE: 106880 -44.1944 -3.79802 71.4896 21.1204 43.0638 9.94769 11.6619 144.025 -98.2832 GPRESSURE: 106880 -35.1024 23.9548 14.2249 -73.8259 83.9299 24.1867 -4.53805 174.686 -69.9903 PRESSAVG: 106880 -38.3681 -7.58333 66.6907 8.24391 25.1228 -65.298 1.44153 94.0128 5.77582 GPRESSAVG: 106880 -36.9853 2.49356 52.3667 3.18904 26.6153 -61.2094 9.07681 98.2421 2.05666 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 106880 CPU: 635.443, 0.00570017/step Wall: 635.443, 0.00570017/step, 0.000823358 hours remaining, 244.609375 MB of memory in use. ENERGY: 106880 3129.3286 17050.0243 14546.4081 193.8634 -219512.1007 5546.3076 95.3211 0.0000 40580.0243 -138370.8234 233.2140 -178950.8477 -138085.6947 233.2709 -33.1380 -7.0543 748381.2353 -2.4898 -2.7711 PRESSURE: 106920 -326.351 -47.0771 -141.711 -13.3954 -181.79 19.4968 -182.494 124.933 -224.426 GPRESSURE: 106920 -275.693 -55.0326 -91.5468 59.0469 -77.89 6.41578 -187.597 97.4748 -281.966 PRESSAVG: 106920 -85.4528 -21.2432 -19.7449 6.45866 80.2347 -9.88229 -68.5917 110.437 -60.4288 GPRESSAVG: 106920 -87.7265 -16.0286 -11.2465 -4.94515 83.8751 -18.3411 -77.8617 116.101 -62.1862 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 106920 CPU: 635.669, 0.00566179/step Wall: 635.669, 0.00566179/step, 0.000754905 hours remaining, 244.609375 MB of memory in use. ENERGY: 106920 3242.5151 17026.6821 14558.5330 197.7270 -219618.3751 5571.2896 97.1420 0.0000 40610.8904 -138313.5959 233.3913 -178924.4863 -138025.2287 233.3622 -244.1891 -211.8495 748208.0130 -21.8823 -22.0125 PRESSURE: 106960 28.8169 -130.167 255.482 -108.934 178.15 -114.724 168.285 -91.5235 115.743 GPRESSURE: 106960 63.2975 -147.86 285.727 -20.0974 198.339 -66.2444 206.881 -12.6056 137.266 PRESSAVG: 106960 -43.3251 -51.9638 120.629 -20.4552 55.7533 -49.4832 53.3427 17.9897 4.20894 GPRESSAVG: 106960 -40.6967 -60.8305 115.344 -17.4047 53.5592 -39.5905 58.8716 6.0856 5.93172 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 106960 CPU: 635.898, 0.00572319/step Wall: 635.898, 0.00572319/step, 0.000699501 hours remaining, 244.609375 MB of memory in use. ENERGY: 106960 3188.2722 17038.1592 14532.1105 194.2291 -219578.8649 5598.5822 91.0475 0.0000 40632.9297 -138303.5345 233.5180 -178936.4642 -138017.6371 233.7087 107.5701 132.9673 749382.6952 5.5457 6.2648 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 107000 WRITING COORDINATES TO RESTART FILE AT STEP 107000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 107000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 107000 36.7957 -23.264 79.05 -22.4384 -151.356 158.956 15.9553 131.395 113.422 GPRESSURE: 107000 20.654 -86.3687 47.0314 -161.674 -130.516 164.577 -63.52 92.0524 198.261 PRESSAVG: 107000 -1.74733 -87.2914 99.349 -77.3732 -2.92517 38.9778 27.5029 23.229 42.0859 GPRESSAVG: 107000 -5.03579 -77.7344 100.644 -79.4547 -2.06498 39.5803 22.9549 33.4505 44.2396 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 107000 CPU: 636.184, 0.00713139/step Wall: 636.184, 0.00713138/step, 0.000792376 hours remaining, 244.609375 MB of memory in use. ENERGY: 107000 3223.4617 16966.4858 14556.6186 208.3506 -219538.4460 5567.2337 99.9874 0.0000 40686.6908 -138229.6174 233.8270 -178916.3082 -137943.0634 233.2300 -0.3791 29.4661 749345.6312 12.4711 12.3796 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 107000 PRESSURE: 107040 -121.029 97.8263 246.064 58.3535 -98.4906 -265.871 168.891 -337.473 372.847 GPRESSURE: 107040 -51.0811 86.7181 240.596 111.139 -37.4265 -265.892 56.5152 -229.893 323.001 PRESSAVG: 107040 -24.3268 6.92867 88.4318 -11.2903 -2.1707 -74.9998 16.1356 -108.816 -39.9339 GPRESSAVG: 107040 -15.5999 5.62946 88.8424 -13.3857 -6.74821 -83.1157 23.4279 -107.772 -42.9304 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 107040 CPU: 636.416, 0.00581582/step Wall: 636.416, 0.00581582/step, 0.000581582 hours remaining, 244.609375 MB of memory in use. ENERGY: 107040 3163.7772 16900.2564 14570.4518 210.3068 -219329.8915 5496.8915 97.1646 0.0000 40653.3118 -138237.7314 233.6351 -178891.0432 -137937.7689 233.7683 51.1092 78.1646 749089.9130 -22.1438 -21.7595 PRESSURE: 107080 -6.48292 109.496 130.592 36.1481 6.20072 -28.6916 49.1743 -134.562 -134.369 GPRESSURE: 107080 53.9738 -16.8548 116.142 -48.4392 47.6038 -45.2443 47.939 -182.209 -148.933 PRESSAVG: 107080 16.5823 9.43797 105.001 -45.4679 51.7084 117.401 29.3428 22.6746 92.5306 GPRESSAVG: 107080 9.04906 2.75769 105.061 -38.5977 59.0005 123.187 28.4048 16.7895 90.875 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 107080 CPU: 636.643, 0.00567261/step Wall: 636.643, 0.00567261/step, 0.000504232 hours remaining, 244.609375 MB of memory in use. ENERGY: 107080 3159.5561 16960.8144 14537.8895 191.5593 -219409.3689 5406.7411 94.5604 0.0000 40968.6539 -138089.5942 235.4474 -179058.2482 -137796.4792 234.4144 -44.8836 -15.7851 748902.3152 53.6071 52.9749 PRESSURE: 107120 -223.883 -14.1954 19.022 -92.26 -298.541 102.1 -67.4908 -14.732 125.839 GPRESSURE: 107120 -172.883 -30.1187 -16.7548 -49.8855 -278.773 139.036 -85.9102 -50.3713 124.503 PRESSAVG: 107120 -18.4752 -32.3008 19.6161 -111.875 -31.984 25.5943 -70.9879 -80.1759 0.164175 GPRESSAVG: 107120 -15.0982 -36.5594 16.5195 -108.574 -35.9991 27.185 -69.177 -80.721 3.02761 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 107120 CPU: 636.871, 0.00569822/step Wall: 636.871, 0.00569822/step, 0.000443195 hours remaining, 244.609375 MB of memory in use. ENERGY: 107120 3143.2238 17182.7050 14538.4803 205.4358 -219402.9799 5417.7444 94.3645 0.0000 40669.5664 -138151.4597 233.7286 -178821.0261 -137865.8476 233.8586 -132.1951 -109.0509 749622.9922 -16.7650 -16.0233 PRESSURE: 107160 -63.266 -141.028 -15.5981 -152.895 -409.138 61.5604 -86.3518 -59.8821 -262.734 GPRESSURE: 107160 -75.392 -252 50.1458 -155.176 -366.414 16.4875 -149.048 -90.2601 -213.729 PRESSAVG: 107160 0.626474 -37.1086 1.1522 -85.9774 36.5421 167.736 -73.4893 38.7891 -27.609 GPRESSAVG: 107160 -0.853796 -32.4089 9.38134 -88.4277 35.6237 164.005 -83.2903 41.2897 -26.9902 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 107160 CPU: 637.099, 0.00569653/step Wall: 637.099, 0.00569653/step, 0.000379769 hours remaining, 244.609375 MB of memory in use. ENERGY: 107160 3193.3111 16956.5871 14528.6277 210.6532 -219466.6647 5485.4452 97.7660 0.0000 40882.5120 -138111.7623 234.9524 -178994.2743 -137820.6424 234.1123 -245.0460 -218.5119 749853.7346 3.1865 2.5932 PRESSURE: 107200 -283.461 -59.1065 64.0672 -9.61075 -134.445 -13.964 -25.0682 -90.9715 -109.74 GPRESSURE: 107200 -242.365 -41.0421 49.5368 41.751 -78.1232 -18.6797 14.6408 -162.334 -112.564 PRESSAVG: 107200 -65.3606 -2.2344 70.6243 20.677 92.2859 11.5538 -5.54715 -80.6983 44.9481 GPRESSAVG: 107200 -64.0902 -5.15749 62.2559 21.4978 92.9216 13.8929 2.19478 -91.2866 45.7782 TIMING: 107200 CPU: 637.331, 0.00579655/step Wall: 637.331, 0.00579655/step, 0.000322031 hours remaining, 244.609375 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: 107200 3237.0109 16998.5486 14609.9447 223.0116 -219772.1518 5847.7082 93.6540 0.0000 40690.9159 -138071.3580 233.8513 -178762.2739 -137787.0789 233.9616 -175.8819 -144.3507 749879.0372 23.9578 24.8699 PRESSURE: 107240 -105.217 -116.019 19.5348 -36.2548 -197.926 -56.4167 -13.2047 -65.0652 -358.275 GPRESSURE: 107240 -143.562 -99.5812 34.8816 -54.4261 -165.307 -38.8165 -60.6323 -200.157 -269.22 PRESSAVG: 107240 113.417 -86.417 -59.4541 -22.6894 -40.1103 40.5645 -123.043 -12.8031 -8.64274 GPRESSAVG: 107240 110.515 -83.361 -54.567 -19.2883 -35.5558 45.0046 -119.757 -8.7172 -12.4376 TIMING: 107240 CPU: 637.558, 0.00567907/step Wall: 637.558, 0.00567907/step, 0.000252403 hours remaining, 244.609375 MB of memory in use. ENERGY: 107240 3215.7334 17023.0268 14565.6954 197.2426 -219298.0042 5407.6297 94.1849 0.0000 40764.0432 -138030.4482 234.2715 -178794.4914 -137746.0415 233.9320 -220.4724 -192.6964 749829.2344 21.5547 20.8405 PRESSURE: 107280 106.193 -9.67843 -63.0594 71.615 -22.8312 71.4128 -6.81994 109.398 -152.266 GPRESSURE: 107280 125.579 21.2123 -38.9826 118.798 36.7986 87.0197 45.0749 123.525 -150.353 PRESSAVG: 107280 30.4771 -58.8103 16.5112 27.4276 -40.7415 -46.4305 23.9238 -27.386 -20.577 GPRESSAVG: 107280 33.2674 -54.0795 16.6147 16.9 -45.8904 -50.1735 17.9019 -21.8946 -17.1891 TIMING: 107280 CPU: 637.786, 0.00571476/step Wall: 637.786, 0.00571477/step, 0.000190492 hours remaining, 244.609375 MB of memory in use. ENERGY: 107280 3202.5955 17133.5011 14534.1729 197.0789 -219502.5345 5520.0951 89.1466 0.0000 40810.2166 -138015.7280 234.5369 -178825.9445 -137733.7016 233.8858 -22.9682 4.0083 748681.0764 -10.2805 -9.9374 PRESSURE: 107320 -18.0093 75.2038 11.2374 125.513 28.1497 -69.6512 75.0707 16.3706 68.5616 GPRESSURE: 107320 -34.6445 7.90841 33.5026 239.642 80.232 -71.0567 33.694 -131.987 115.175 PRESSAVG: 107320 79.6409 -3.44303 -89.3101 69.6863 67.3631 -65.0743 -20.9545 7.75289 0.614388 GPRESSAVG: 107320 77.8396 -5.27321 -93.5528 78.9322 70.6486 -70.3583 -19.2588 9.26005 -1.73474 TIMING: 107320 CPU: 638.013, 0.00567044/step Wall: 638.013, 0.00567044/step, 0.00012601 hours remaining, 244.609375 MB of memory in use. ENERGY: 107320 3187.8550 17021.7959 14574.2567 211.7057 -219621.4486 5662.0988 100.1605 0.0000 40909.1501 -137954.4259 235.1054 -178863.5760 -137666.6789 234.5663 26.2340 53.5875 747764.1605 49.2061 48.9178 PRESSURE: 107360 -158.495 -18.8828 2.83491 -27.0486 -100.542 188.722 26.7692 263.931 -425.286 GPRESSURE: 107360 -156.089 16.1209 -46.6191 -89.0864 -61.1054 224.555 67.6362 142.39 -358.871 PRESSAVG: 107360 -76.6179 18.5661 -16.8525 35.3406 75.9049 23.7291 33.5892 104.798 66.1798 GPRESSAVG: 107360 -71.7262 12.4011 -7.35912 29.6725 73.5825 28.9052 31.5589 103.276 63.24 TIMING: 107360 CPU: 638.243, 0.00573227/step Wall: 638.243, 0.00573227/step, 6.36919e-05 hours remaining, 244.609375 MB of memory in use. ENERGY: 107360 3266.7605 16956.7856 14618.4482 214.4266 -219075.6153 5289.9229 104.7126 0.0000 40711.5305 -137913.0285 233.9697 -178624.5589 -137633.8193 234.5858 -228.1077 -192.0217 747781.3681 21.8223 21.6988 PRESSURE: 107400 -417.148 165.549 102.678 104.21 113.113 -280.957 130.904 -246.566 340.178 GPRESSURE: 107400 -403.661 136.302 100.098 176.997 128.625 -313.964 169.466 -224.47 397.449 PRESSAVG: 107400 -125.112 -68.8404 -22.4267 -100.303 142.368 -73.9288 -1.17759 -15.0559 -3.38934 GPRESSAVG: 107400 -126.061 -69.3721 -31.509 -90.6499 142.618 -79.4926 3.39365 -10.9758 -4.27865 TIMING: 107400 CPU: 638.471, 0.00572267/step Wall: 638.471, 0.00572267/step, 0 hours remaining, 244.570312 MB of memory in use. ENERGY: 107400 3192.2071 17130.6560 14602.1074 205.0213 -219239.2460 5349.7112 95.2891 0.0000 40722.2236 -137942.0303 234.0312 -178664.2539 -137653.7964 234.2904 12.0480 40.8046 748217.2632 4.6221 4.0927 TCL: Setting parameter langevintemp to 238 TCL: Setting parameter langevinpistontemp to 238 TCL: Running for 600 steps PRESSURE: 107400 -415.292 164.966 102.373 103.627 115.244 -282.77 130.599 -248.379 341.518 GPRESSURE: 107400 -403.241 136.63 100.158 177.324 128.581 -314.738 169.526 -225.244 396.576 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 107400 3192.2071 17130.6560 14602.1074 205.0213 -219239.2456 5349.7112 95.2891 0.0000 40721.1848 -137943.0687 234.0252 -178664.2535 -137655.6408 234.0252 13.8234 40.6387 748217.2632 13.8234 40.6387 PRESSURE: 107440 -63.3717 -140.996 101.627 -195.803 -42.9795 -116.868 119.622 -118.148 197.785 GPRESSURE: 107440 -96.1147 -217.236 108.142 -118.819 23.8951 -74.5274 92.9677 -234.288 242.047 PRESSAVG: 107440 -67.4655 20.6341 74.2198 -43.2847 74.3228 -41.9303 99.7532 -32.5514 -4.86649 GPRESSAVG: 107440 -67.7362 23.8295 70.7998 -41.6795 68.303 -32.2087 94.9495 -49.6398 2.55463 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 107440 CPU: 638.714, 0.00572558/step Wall: 638.714, 0.00572558/step, 0.000890646 hours remaining, 244.570312 MB of memory in use. ENERGY: 107440 3229.2402 17100.1925 14615.8170 220.1590 -219012.9250 5232.4102 93.3541 0.0000 40650.7770 -137870.9750 233.6206 -178521.7520 -137583.0690 233.6122 30.4778 56.6091 748017.7355 0.6636 1.0405 PRESSURE: 107480 -16.809 -74.7361 -144.499 -98.2311 80.1049 -27.7561 -116.548 -52.335 41.8818 GPRESSURE: 107480 46.0629 17.8108 -171.299 -111.396 110.024 -28.0478 -165.868 75.4627 34.9859 PRESSAVG: 107480 -98.2408 20.6112 -43.1725 -16.4224 139.268 6.98624 -19.7302 -1.56747 -15.7704 GPRESSAVG: 107480 -101.923 18.5052 -44.7185 -19.1413 148.92 0.3015 -23.3419 17.337 -21.3343 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 107480 CPU: 638.944, 0.00577367/step Wall: 638.944, 0.00577367/step, 0.000833974 hours remaining, 244.570312 MB of memory in use. ENERGY: 107480 3230.5119 17141.2969 14592.3906 196.0916 -219517.8643 5540.2796 97.5920 0.0000 40934.2013 -137785.5004 235.2494 -178719.7017 -137507.2416 234.9159 35.0592 63.6909 747137.2989 8.4190 8.5542 PRESSURE: 107520 -216.321 86.9913 60.0199 85.3694 -163.206 -67.7151 53.2601 -64.8585 -268.911 GPRESSURE: 107520 -155.415 146.382 75.8105 -97.2504 -183.454 -9.63512 56.6725 -55.1197 -236.016 PRESSAVG: 107520 -173.809 -88.1766 -40.3937 -100.209 157.19 16.8537 -25.4481 11.9923 23.7962 GPRESSAVG: 107520 -169.497 -83.7906 -42.2 -102.773 152.453 20.9303 -14.437 4.42229 23.8613 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 107520 CPU: 639.171, 0.00566551/step Wall: 639.171, 0.00566551/step, 0.000755401 hours remaining, 244.570312 MB of memory in use. ENERGY: 107520 3285.7031 17095.8235 14617.8650 209.4909 -219052.1195 5213.5674 96.2573 0.0000 40792.5547 -137740.8577 234.4354 -178533.4124 -137460.4296 234.7726 -216.1462 -191.6281 748437.4620 2.3924 2.2724 PRESSURE: 107560 -189.778 25.7597 323.01 56.1869 251.162 -49.3138 230.043 -101.896 119.947 GPRESSURE: 107560 -203.345 43.0705 307.495 124.662 343.007 -18.3594 211.146 -250.226 123.086 PRESSAVG: 107560 -42.5217 -24.7547 102.4 -9.9051 106.591 -28.7541 51.8431 -60.5353 -4.31779 GPRESSAVG: 107560 -48.7297 -25.2781 109.743 -19.4405 113.442 -29.4974 39.8334 -68.2017 -5.51189 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 107560 CPU: 639.399, 0.00569416/step Wall: 639.399, 0.00569417/step, 0.000695954 hours remaining, 244.570312 MB of memory in use. ENERGY: 107560 3257.1766 16964.0783 14571.5028 192.4660 -219413.0179 5590.7451 94.6733 0.0000 40941.9786 -137800.3973 235.2941 -178742.3758 -137503.1863 234.3975 60.4439 87.5828 747103.8680 19.9171 19.7334 PRESSURE: 107600 -10.8445 -163.902 293.37 -126.297 233.474 -169.235 164.044 -231.25 -150.595 GPRESSURE: 107600 6.88714 -184.797 396.773 -152.499 203.581 -179.206 8.26688 -190.673 -59.9147 PRESSAVG: 107600 -137.57 -72.6504 195.568 -36.8274 101.809 -25.9407 76.7144 -83.864 21.4682 GPRESSAVG: 107600 -134.325 -64.7036 194.157 -33.1332 96.3753 -30.5185 74.542 -78.7756 24.2255 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 107600 CPU: 639.627, 0.00570077/step Wall: 639.627, 0.00570077/step, 0.000633418 hours remaining, 244.570312 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: 107600 3273.5609 17142.7836 14620.2915 180.6234 -218969.0956 5266.0520 91.9272 0.0000 40657.0157 -137736.8413 233.6564 -178393.8570 -137452.5953 234.3198 24.0116 50.1844 748103.6583 -4.7645 -4.5746 PRESSURE: 107640 167.591 -33.9879 279.157 6.53312 -17.0021 183.31 192.014 42.983 218.335 GPRESSURE: 107640 155.616 11.3224 187.691 -24.6642 -16.4819 192.28 283.744 131.129 323.629 PRESSAVG: 107640 -28.9749 -104.002 171.398 -67.6488 -20.9971 21.4253 66.0993 -77.1074 -37.6499 GPRESSAVG: 107640 -24.0139 -112.284 168.244 -64.5928 -22.3396 19.2051 80.7935 -74.0732 -42.5317 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 107640 CPU: 639.855, 0.00570004/step Wall: 639.855, 0.00570005/step, 0.000570005 hours remaining, 244.570312 MB of memory in use. ENERGY: 107640 3260.7310 17158.0562 14544.5445 192.1436 -219293.8737 5444.3642 94.5944 0.0000 40937.2960 -137662.1438 235.2672 -178599.4398 -137381.4316 234.9041 122.9746 154.2545 747465.2142 -29.2073 -29.6284 PRESSURE: 107680 -74.8943 -53.3994 152.077 -51.5923 -322.415 93.0486 58.9677 6.3315 -282.895 GPRESSURE: 107680 -114.652 -39.1865 161.759 -128.932 -244.669 57.8044 17.663 -38.0632 -234.445 PRESSAVG: 107680 58.0199 -52.9093 82.5823 -26.5032 69.1635 106.833 -8.20189 -19.8689 -18.3048 GPRESSAVG: 107680 49.1164 -53.1361 92.0367 -16.9525 71.4272 111.832 -16.8549 -19.4191 -11.0636 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 107680 CPU: 640.083, 0.00569796/step Wall: 640.083, 0.00569796/step, 0.000506485 hours remaining, 244.570312 MB of memory in use. ENERGY: 107680 3307.3881 17093.6151 14634.6709 212.2425 -219285.3304 5333.5746 93.4457 0.0000 40949.6485 -137660.7449 235.3382 -178610.3934 -137372.5072 235.1169 -226.7348 -197.9219 747314.2580 36.2929 36.4933 PRESSURE: 107720 -149.26 -121.244 298.751 -144.516 61.4427 -16.3882 248.571 -43.94 -92.9025 GPRESSURE: 107720 -110.954 -236.65 253.656 -106.012 92.7075 10.9223 84.8489 -200.008 -82.0499 PRESSAVG: 107720 -64.4309 -105.688 173.645 -122.661 7.48982 -7.924 98.8221 -73.8763 13.2662 GPRESSAVG: 107720 -58.5183 -116.035 171.678 -123.745 4.90932 -1.34871 105.061 -77.9542 8.80807 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 107720 CPU: 640.312, 0.00573554/step Wall: 640.312, 0.00573554/step, 0.000446098 hours remaining, 244.531250 MB of memory in use. ENERGY: 107720 3327.1481 17000.2634 14612.2868 199.1385 -219385.7443 5600.9742 96.3472 0.0000 40962.2436 -137587.3425 235.4106 -178549.5861 -137291.1927 235.6345 -60.2399 -33.4323 746838.4070 -14.5583 -14.9336 PRESSURE: 107760 -125.167 -189.581 -44.0067 -208.891 -62.6227 -94.0872 -81.0738 -26.3886 -521.508 GPRESSURE: 107760 -112.988 -187.327 -52.0448 -249.652 -42.0256 -197.119 22.8765 104.549 -442.228 PRESSAVG: 107760 7.87047 -79.197 59.2184 -104.873 42.7242 -38.6707 22.6808 -13.3773 -21.34 GPRESSAVG: 107760 7.5663 -71.1163 50.9266 -111.09 45.5274 -41.9329 17.7919 -13.0807 -21.9 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 107760 CPU: 640.541, 0.00571079/step Wall: 640.541, 0.00571079/step, 0.000380719 hours remaining, 244.531250 MB of memory in use. ENERGY: 107760 3312.1317 16982.5770 14580.5492 199.1621 -219374.1543 5565.9621 105.2317 0.0000 41100.2850 -137528.2556 236.2039 -178628.5406 -137231.4758 235.6057 -236.4326 -199.0806 746908.1853 9.7516 10.3979 PRESSURE: 107800 -113.547 -53.8996 106.941 -46.7475 -169.55 201.625 89.9606 261.265 -85.1468 GPRESSURE: 107800 -80.1103 -92.3499 125.816 -49.6628 -208.588 221.4 127.303 152.138 -23.094 PRESSAVG: 107800 68.6719 -100.383 -15.3228 -112.378 -100.472 -57.4325 -45.0569 12.2158 -16.6942 GPRESSAVG: 107800 66.9062 -104.194 -3.04699 -111.378 -101.138 -63.2579 -49.5644 11.7363 -17.4735 TIMING: 107800 CPU: 640.771, 0.00575949/step Wall: 640.771, 0.00575949/step, 0.000319972 hours remaining, 244.531250 MB of memory in use. ENERGY: 107800 3266.5224 17099.0530 14615.1621 207.8196 -218958.3505 5176.6439 97.1514 0.0000 40948.0880 -137547.9102 235.3292 -178495.9982 -137249.7788 235.0626 -122.7478 -103.9307 747400.7882 -16.1646 -17.2351 PRESSURE: 107840 158.862 -279.65 50.1145 -236.355 -337.779 -85.0576 28.3892 -23.5647 -428.342 GPRESSURE: 107840 160.261 -265.35 48.9416 -302.944 -261.219 -14.1767 -29.1768 66.1189 -402.44 PRESSAVG: 107840 37.6756 -156.362 3.55028 -123.041 72.2284 -65.2556 -10.8352 1.9072 8.92781 GPRESSAVG: 107840 41.6563 -152.008 -8.36283 -121.768 70.8683 -66.9003 -2.25037 5.96325 9.18394 TIMING: 107840 CPU: 640.999, 0.00571115/step Wall: 640.999, 0.00571115/step, 0.000253829 hours remaining, 244.531250 MB of memory in use. ENERGY: 107840 3265.1742 17065.4380 14552.2501 202.4285 -218963.5935 5252.0059 98.1666 0.0000 41004.4156 -137523.7146 235.6529 -178528.1303 -137238.1108 235.1700 -202.4195 -167.7995 747012.8415 39.6106 40.5695 PRESSURE: 107880 -58.184 -216.13 43.736 -204.058 202.643 175.096 26.1651 175.248 -80.9609 GPRESSURE: 107880 -2.67499 -220.578 -7.09006 -178.761 201.277 191.69 86.4004 138.376 -61.536 PRESSAVG: 107880 -34.3809 -182.589 102.429 -153.746 41.0761 58.8851 76.5135 85.281 -27.7045 GPRESSAVG: 107880 -33.5381 -180.919 107.859 -159.428 41.0226 60.2042 77.6551 79.359 -29.6191 TIMING: 107880 CPU: 641.228, 0.00570362/step Wall: 641.228, 0.00570362/step, 0.000190121 hours remaining, 244.531250 MB of memory in use. ENERGY: 107880 3214.3289 17241.6081 14655.0786 199.2175 -219066.9330 5389.9752 95.6546 0.0000 40773.4818 -137497.5882 234.3258 -178271.0700 -137221.3344 234.9435 21.1659 45.6885 747019.5715 -7.0031 -7.3782 PRESSURE: 107920 -34.0988 22.031 94.76 11.6375 -48.5769 112.273 99.5419 13.6703 -159.241 GPRESSURE: 107920 -28.998 -100.78 123.164 -7.18681 28.6567 79.9921 105.346 -15.7385 -133.919 PRESSAVG: 107920 -103.123 -125.807 -35.4402 -131.328 85.0037 -6.97414 -32.6078 -53.4371 14.363 GPRESSAVG: 107920 -106.837 -128.718 -34.1372 -129.495 88.6485 -6.25903 -39.1242 -49.544 13.4631 TIMING: 107920 CPU: 641.455, 0.00568243/step Wall: 641.455, 0.00568243/step, 0.000126276 hours remaining, 244.531250 MB of memory in use. ENERGY: 107920 3290.6266 17093.9627 14626.7642 205.7896 -219395.7444 5633.4774 98.0187 0.0000 40993.5284 -137453.5768 235.5904 -178447.1051 -137168.2392 235.3952 -80.6389 -44.7535 746702.6759 -1.2522 -1.5751 PRESSURE: 107960 -52.2555 70.2061 149.276 85.0115 -7.00699 204.756 148.878 62.2742 256.45 GPRESSURE: 107960 71.7956 80.0287 91.6181 99.4989 -29.5821 183.02 172.781 3.31483 222.279 PRESSAVG: 107960 -104.236 -61.8568 101.345 -58.817 13.5489 142.254 110.583 10.3267 24.3341 GPRESSAVG: 107960 -106.274 -62.4813 99.8318 -59.1583 9.64643 138.55 118.568 19.005 29.4486 TIMING: 107960 CPU: 641.686, 0.00577786/step Wall: 641.686, 0.00577785/step, 6.41983e-05 hours remaining, 244.531250 MB of memory in use. ENERGY: 107960 3269.2852 17079.3993 14578.5315 200.7726 -218975.7340 5284.4192 90.4587 0.0000 41017.0255 -137455.8420 235.7254 -178472.8674 -137161.2144 234.9844 65.7293 88.1640 748114.9827 -22.1176 -22.3931 PRESSURE: 108000 26.3671 -300.153 165.213 -269.012 428.935 35.2626 138.208 -88.9224 219.951 GPRESSURE: 108000 91.8171 -290.988 154.018 -273.266 427.662 90.5591 236.769 -27.4998 235.68 PRESSAVG: 108000 -26.9847 -72.0595 43.8995 -36.7368 -3.91279 181.567 25.3911 37.1603 -20.4629 GPRESSAVG: 108000 -26.6032 -72.9519 43.7582 -24.2477 -1.95031 186.728 23.5306 29.3926 -22.6675 TIMING: 108000 CPU: 641.915, 0.0057238/step Wall: 641.915, 0.00572381/step, 0 hours remaining, 244.531250 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: 108000 3182.6839 17128.0640 14579.9608 200.4337 -219089.7159 5608.5737 97.4132 0.0000 40861.4564 -137431.1303 234.8314 -178292.5867 -137143.5284 234.9590 225.0842 251.7197 747689.1372 -17.1201 -17.0737 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 108000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 108000 WRITING COORDINATES TO RESTART FILE AT STEP 108000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 108000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 239 TCL: Setting parameter langevinpistontemp to 239 TCL: Running for 600 steps PRESSURE: 108000 22.638 -299.766 164.345 -268.625 424.06 32.2221 137.339 -91.9625 219.066 GPRESSURE: 108000 90.9874 -290.62 153.74 -272.898 427.677 90.7978 236.49 -27.2608 235.739 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 108000 3182.6839 17128.0640 14579.9608 200.4337 -219089.7159 5608.5737 97.4132 0.0000 40860.4004 -137432.1863 234.8253 -178292.5867 -137141.8122 234.8253 221.9211 251.4678 747689.1372 221.9211 251.4678 PRESSURE: 108040 -134.288 -62.5189 81.8668 -58.774 -85.2426 74.4456 35.948 48.5015 290.228 GPRESSURE: 108040 -90.9933 -18.716 165.277 -43.9992 -23.4185 61.7616 -34.7471 -17.0622 265.122 PRESSAVG: 108040 42.3561 -107.689 162.306 -92.2268 41.2763 -2.36397 114.406 -63.1705 -27.221 GPRESSAVG: 108040 43.6034 -101.43 170.497 -109.463 39.2296 1.85383 110.584 -66.5042 -25.9329 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108040 CPU: 642.319, 0.00572884/step Wall: 642.319, 0.00572884/step, 0.000891153 hours remaining, 244.531250 MB of memory in use. ENERGY: 108040 3226.6172 16981.0255 14615.7234 212.0791 -218652.8147 5080.2241 103.1366 0.0000 40962.1147 -137471.8940 235.4098 -178434.0086 -137178.1430 235.2069 23.5659 50.2366 748210.8456 18.8038 18.9667 PRESSURE: 108080 -126.576 49.0951 -16.3162 27.044 63.5011 -86.1343 -18.4976 -82.7152 39.1603 GPRESSURE: 108080 -32.3191 28.8516 23.5453 113.274 -11.8346 -69.574 -78.6136 -59.9955 112.147 PRESSAVG: 108080 -64.0539 -77.2593 -23.8636 -90.2925 -25.5676 -32.0284 -45.6064 -26.7504 17.6927 GPRESSAVG: 108080 -65.3516 -78.7611 -27.2275 -82.0528 -21.7963 -36.8261 -46.3475 -22.7634 14.1965 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108080 CPU: 642.549, 0.00574156/step Wall: 642.549, 0.00574157/step, 0.000829337 hours remaining, 244.531250 MB of memory in use. ENERGY: 108080 3262.1541 17163.8189 14554.1463 214.4154 -219162.3951 5495.7757 101.2130 0.0000 40926.3199 -137444.5518 235.2041 -178370.8717 -137157.4832 234.5213 -7.9717 22.6643 748402.5041 -23.9763 -24.3171 LDB: ============= START OF LOAD BALANCING ============== 655.253 LDB: ============== END OF LOAD BALANCING =============== 655.253 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 655.255 PRESSURE: 108120 -263.143 -88.1281 -130.108 -122.588 -138.269 -94.3691 -102.358 -113.98 154.262 GPRESSURE: 108120 -190.8 -99.9248 -131.217 -181.386 -62.905 -192.834 2.64479 -83.369 104.093 PRESSAVG: 108120 -103.176 10.0589 -25.1534 -21.1343 99.0613 -39.9392 -3.12897 -55.5771 12.067 GPRESSAVG: 108120 -105.473 -6.72355 -29.1537 -17.9541 94.4962 -37.2801 -0.115579 -61.7217 18.4649 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108120 CPU: 642.779, 0.0057528/step Wall: 642.779, 0.0057528/step, 0.00076704 hours remaining, 245.269531 MB of memory in use. ENERGY: 108120 3213.6526 17097.2321 14568.7848 202.7229 -218780.4373 5290.9069 93.6356 0.0000 40853.4386 -137460.0639 234.7853 -178313.5025 -137169.6781 235.3913 -82.3833 -49.8708 748995.6648 2.6507 2.4961 PRESSURE: 108160 -319.544 70.0078 -88.1185 48.1636 110.599 -191.602 -66.893 -155.522 90.0353 GPRESSURE: 108160 -317.908 119.075 -171.63 118.44 146.567 -167.413 35.6733 -208.119 119.284 PRESSAVG: 108160 -70.3895 -6.92211 -63.5978 -38.7986 161.072 -78.3249 -34.0845 -61.8305 -42.5566 GPRESSAVG: 108160 -68.349 10.9665 -66.704 -39.6913 161.994 -76.4938 -39.6104 -60.2226 -46.3123 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108160 CPU: 643.008, 0.00572609/step Wall: 643.008, 0.0057261/step, 0.000699856 hours remaining, 245.472656 MB of memory in use. ENERGY: 108160 3239.2554 17134.0140 14601.3248 185.6001 -218887.2226 5370.2227 93.6897 0.0000 40862.8866 -137400.2291 234.8396 -178263.1157 -137114.5212 235.1465 -39.6364 -17.3525 748519.0326 16.0420 15.7775 PRESSURE: 108200 -202.729 65.9512 258.025 60.5533 9.3696 -4.09584 247.789 -5.20147 -148.598 GPRESSURE: 108200 -83.7592 32.2688 225.581 95.9637 23.5864 82.2502 181.972 38.5755 -188.91 PRESSAVG: 108200 -125.833 10.138 27.7385 -6.09768 82.5508 -67.2415 26.7117 -45.1107 -39.9783 GPRESSAVG: 108200 -122.51 7.56018 31.2889 -10.7572 79.8007 -62.4665 32.3234 -44.4403 -38.9382 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108200 CPU: 643.236, 0.0056814/step Wall: 643.236, 0.0056814/step, 0.000631267 hours remaining, 245.472656 MB of memory in use. ENERGY: 108200 3329.5442 17086.7266 14558.0843 195.5011 -218797.2615 5226.8024 96.2312 0.0000 40916.3666 -137388.0051 235.1469 -178304.3717 -137096.5969 234.5627 -113.9859 -83.0277 748724.6556 -27.7535 -27.2157 LDB: ============= START OF LOAD BALANCING ============== 655.825 LDB: Largest compute 2321 load 0.064200 is 17.6% of average load 0.364469 LDB: Average compute 0.009959 is 2.7% of average load 0.364469 LDB: TIME 655.826 LOAD: AVG 0.364469 MAX 0.409647 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 None MEM: 245.473 MB LDB: TIME 655.827 LOAD: AVG 0.364469 MAX 0.409647 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 245.473 MB LDB: TIME 655.827 LOAD: AVG 0.364469 MAX 0.409647 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 245.473 MB LDB: ============== END OF LOAD BALANCING =============== 655.828 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 655.831 PRESSURE: 108240 -101.757 36.2098 65.4784 30.9529 117.473 -72.3729 36.2066 -51.1002 -121.016 GPRESSURE: 108240 -128.19 66.2979 50.4225 36.7529 158.866 -73.7529 76.2998 -90.377 -40.6558 PRESSAVG: 108240 -35.9249 -61.7576 110.141 -68.6683 20.5238 -15.0085 92.7961 -6.80802 -27.2845 GPRESSAVG: 108240 -41.525 -69.8468 114.655 -73.1429 23.1984 -27.7236 92.4003 -2.38287 -26.5634 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108240 CPU: 643.471, 0.00588682/step Wall: 643.471, 0.00588681/step, 0.000588681 hours remaining, 245.054688 MB of memory in use. ENERGY: 108240 3264.8029 17105.4385 14566.6236 193.3734 -218795.2829 5248.6459 102.8049 0.0000 40988.8183 -137324.7756 235.5633 -178313.5939 -137039.7498 235.3450 -35.1000 -3.3268 748164.5388 -14.2286 -14.9633 PRESSURE: 108280 -129.296 78.0024 -66.5027 89.425 -147.028 -150.033 -91.7664 -184.288 -161.055 GPRESSURE: 108280 -62.4849 28.094 -73.1083 119.562 -113.536 -96.1157 21.2566 -250.327 -166.975 PRESSAVG: 108280 -51.5115 6.43929 32.1688 16.1298 131.615 -11.7657 -3.44612 -12.1761 -35.9955 GPRESSAVG: 108280 -43.3738 18.9315 22.7282 16.633 127.176 -6.2881 -11.2553 -13.3921 -38.1699 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108280 CPU: 643.697, 0.00563949/step Wall: 643.697, 0.00563949/step, 0.000501288 hours remaining, 245.054688 MB of memory in use. ENERGY: 108280 3262.5512 17023.9297 14524.8646 190.0579 -218844.0782 5238.8415 104.2036 0.0000 41106.1022 -137393.5275 236.2373 -178499.6297 -137099.4551 235.5816 -145.7928 -114.3322 747554.2610 14.7026 15.2109 PRESSURE: 108320 -140.267 82.2044 -7.34734 106.544 -139.526 -253.458 6.9869 -316.36 -415.43 GPRESSURE: 108320 -112.979 -33.365 8.01539 61.5724 -102.329 -190.019 -12.9954 -364.544 -385.859 PRESSAVG: 108320 -10.7521 -83.1421 -6.33438 -68.5623 -37.2479 -59.5853 -8.5847 -122.318 7.53718 GPRESSAVG: 108320 -21.206 -85.4853 3.35387 -63.5962 -32.8152 -63.2739 -9.04083 -125.185 13.3193 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108320 CPU: 643.925, 0.0057087/step Wall: 643.925, 0.00570871/step, 0.000444011 hours remaining, 245.054688 MB of memory in use. ENERGY: 108320 3223.2658 17204.5768 14519.4054 187.4176 -218659.2647 5154.6408 101.2775 0.0000 40959.8677 -137308.8132 235.3969 -178268.6809 -137024.4722 235.0619 -231.7408 -200.3892 747992.2139 -13.4876 -13.5673 PRESSURE: 108360 66.375 -194.683 -28.6744 -131.558 57.1034 155.048 -34.3433 128.698 32.8602 GPRESSURE: 108360 58.4 -198.859 -15.6846 -198.388 45.4348 179.766 -40.2557 38.4334 143.486 PRESSAVG: 108360 -20.1772 -91.3194 -51.626 -54.0366 31.3076 13.3349 -34.642 -30.6387 -16.3065 GPRESSAVG: 108360 -15.7672 -94.8305 -53.4203 -48.7211 29.5835 9.35994 -24.9608 -30.0719 -19.8065 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108360 CPU: 644.153, 0.00571159/step Wall: 644.153, 0.00571159/step, 0.000380773 hours remaining, 245.054688 MB of memory in use. ENERGY: 108360 3252.3446 17165.1644 14563.6629 196.8710 -219157.1488 5646.2988 101.0237 0.0000 41014.0790 -137217.7045 235.7085 -178231.7834 -136928.9734 235.4893 52.1128 82.4402 747615.9791 -1.7254 -1.9967 PRESSURE: 108400 -130.794 -254.682 -93.9619 -208.682 -7.34523 -108.945 -41.585 -82.7386 -92.5164 GPRESSURE: 108400 -1.04882 -77.0328 -75.7763 -218.558 48.3398 -83.4725 23.8918 -174.551 -171.662 PRESSAVG: 108400 -10.2923 -70.5802 20.3065 -5.10887 22.5008 -85.7766 38.7611 -93.7439 -17.9529 GPRESSAVG: 108400 -10.8402 -68.564 19.978 -6.28809 25.1724 -75.1159 35.3422 -92.3456 -20.237 TIMING: 108400 CPU: 644.383, 0.0057327/step Wall: 644.383, 0.0057327/step, 0.000318483 hours remaining, 245.054688 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: 108400 3237.5900 17014.1539 14615.0083 204.6682 -218517.9784 5289.9056 98.9991 0.0000 40920.6839 -137136.9695 235.1717 -178057.6533 -136847.8073 235.4358 -76.8853 -41.4571 748393.3095 -1.9148 -1.9683 PRESSURE: 108440 -137.168 -81.7604 234.047 -74.4454 74.7557 -10.7907 268.658 40.9241 -102.372 GPRESSURE: 108440 -142.984 -114.12 216.851 24.4357 73.189 -8.7767 212.587 174.123 -24.9538 PRESSAVG: 108440 -24.8372 22.5188 -56.325 46.7581 99.7788 -24.6809 -11.0055 11.4584 17.9508 GPRESSAVG: 108440 -25.7544 21.9079 -61.1857 47.3668 98.3698 -31.5344 -9.85983 20.7765 19.8853 TIMING: 108440 CPU: 644.609, 0.00566657/step Wall: 644.609, 0.00566658/step, 0.000251848 hours remaining, 245.054688 MB of memory in use. ENERGY: 108440 3236.9373 17129.9316 14569.2605 189.0385 -218615.2033 5273.8724 96.3240 0.0000 41075.8162 -137044.0228 236.0633 -178119.8390 -136755.2389 235.7769 -54.9281 -31.5828 748017.9398 30.9641 30.8336 PRESSURE: 108480 -191.954 -12.4362 101.978 -21.8263 36.2002 -178.42 101.516 -111.044 -410.822 GPRESSURE: 108480 -129.828 -33.7013 98.1781 -38.1715 119.789 -250.979 67.705 -63.9611 -467.943 PRESSAVG: 108480 -103.932 -2.26709 -32.6287 -3.81497 94.6266 -45.4559 -19.8606 10.7928 -68.2591 GPRESSAVG: 108480 -103.7 -2.00846 -31.4792 -14.173 97.178 -46.6609 -18.899 11.5143 -71.0633 TIMING: 108480 CPU: 644.838, 0.00572289/step Wall: 644.838, 0.00572289/step, 0.000190763 hours remaining, 245.054688 MB of memory in use. ENERGY: 108480 3276.9178 17077.8055 14592.6978 202.0055 -218231.7524 4953.9490 101.0851 0.0000 40942.1374 -137085.1544 235.2950 -178027.2918 -136788.4613 235.2799 -188.8585 -159.3274 748908.3498 -25.8550 -25.8616 PRESSURE: 108520 -194.13 93.9814 167.456 54.4453 -230.743 -307.949 145.782 -207.848 160.273 GPRESSURE: 108520 -198.42 132.966 276.571 64.0298 -246.242 -340.938 -19.7751 -205.499 271.009 PRESSAVG: 108520 -16.7642 -1.88873 62.8172 -31.3509 94.0792 -73.2047 59.2317 11.1608 -35.3683 GPRESSAVG: 108520 -17.105 0.722443 73.8469 -34.6404 92.2494 -75.9316 52.1322 5.16928 -33.2469 TIMING: 108520 CPU: 645.066, 0.00569809/step Wall: 645.066, 0.00569809/step, 0.000126624 hours remaining, 245.054688 MB of memory in use. ENERGY: 108520 3237.7077 17056.6871 14642.3855 211.1714 -218086.9498 4814.4635 102.8743 0.0000 41077.2680 -136944.3925 236.0716 -178021.6604 -136653.9221 235.6011 -88.2000 -57.8843 748520.0316 13.9822 13.9658 PRESSURE: 108560 -285.015 -48.0901 -27.7236 -61.1217 -125.164 14.5677 -53.4386 95.1125 93.2728 GPRESSURE: 108560 -197.516 -59.8478 -12.8384 -15.0514 -87.305 55.0962 -117.531 -32.3203 73.7322 PRESSAVG: 108560 -111.25 -31.3527 -12.0926 -58.0738 59.1068 -132.299 -33.3528 -35.7955 -12.8693 GPRESSAVG: 108560 -107.874 -35.0349 -21.8737 -54.3201 54.5153 -121.913 -38.948 -52.3193 -10.6791 TIMING: 108560 CPU: 645.291, 0.00562683/step Wall: 645.291, 0.00562683/step, 6.25203e-05 hours remaining, 245.054688 MB of memory in use. ENERGY: 108560 3291.6405 17146.4693 14589.7604 193.5226 -218058.0662 4849.5180 102.6682 0.0000 41037.1661 -136847.3211 235.8412 -177884.4872 -136561.4525 236.1735 -105.6355 -70.3631 748531.0114 -21.6708 -21.3459 PRESSURE: 108600 -45.7421 -66.0409 132.308 -22.4553 -169.432 -99.8585 22.2564 -68.131 152.705 GPRESSURE: 108600 -2.91204 -126.93 33.2497 -25.2682 -125.501 -45.9772 77.767 39.5986 135.934 PRESSAVG: 108600 -46.3348 -53.0707 11.808 -38.6144 -15.8745 -71.6156 -44.0197 -28.8243 18.7892 GPRESSAVG: 108600 -51.2138 -58.1914 12.9528 -29.9259 -14.8479 -72.1309 -36.159 -14.7871 20.7759 TIMING: 108600 CPU: 645.517, 0.00564673/step Wall: 645.517, 0.00564673/step, 0 hours remaining, 245.054688 MB of memory in use. ENERGY: 108600 3204.6269 17193.2157 14565.8420 218.1918 -218515.0621 5336.4056 104.9066 0.0000 41149.2526 -136742.6209 236.4853 -177891.8735 -136451.0013 236.2049 -20.8230 2.5067 747854.0546 -14.4734 -15.0952 TCL: Setting parameter langevintemp to 240 TCL: Setting parameter langevinpistontemp to 240 TCL: Running for 600 steps PRESSURE: 108600 -46.2637 -63.8418 132.189 -20.2563 -170.557 -101.145 22.1367 -69.4177 155.664 GPRESSURE: 108600 -2.08212 -126.709 33.7703 -25.0471 -125.673 -45.7953 78.2875 39.7806 136.08 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 108600 3204.6269 17193.2157 14565.8420 218.1918 -218515.0623 5336.4056 104.9066 0.0000 41148.1822 -136743.6915 236.4792 -177891.8737 -136458.8551 236.4792 -20.3859 2.7750 747854.0546 -20.3859 2.7750 PRESSURE: 108640 195.269 -34.5722 356.463 66.0232 -143.193 -113.229 193.581 -80.4789 -106.716 GPRESSURE: 108640 170.015 -13.5911 338.147 79.5932 -21.6696 -123.97 115.442 -29.432 -109.964 PRESSAVG: 108640 65.2186 -143.595 97.2637 -69.5723 22.3513 -46.1756 -46.3894 -3.92104 -61.9227 GPRESSAVG: 108640 70.1886 -144.551 89.0006 -65.4178 23.3049 -54.5638 -38.6404 -4.50334 -67.8699 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108640 CPU: 645.757, 0.00567923/step Wall: 645.757, 0.00567922/step, 0.000883435 hours remaining, 245.054688 MB of memory in use. ENERGY: 108640 3280.9583 17036.7608 14616.8143 216.9923 -218137.8682 4971.6580 104.6066 0.0000 41195.4525 -136714.6253 236.7508 -177910.0778 -136424.2178 236.5576 -18.2133 12.7939 749013.3872 8.5490 8.5412 PRESSURE: 108680 -247.588 85.6209 123.002 164.009 -151.654 224.234 -100.64 229.294 98.7158 GPRESSURE: 108680 -218.822 143.39 200.559 87.4929 -121.691 193.106 -118.463 136.302 120.767 PRESSAVG: 108680 5.24277 -97.8065 229.045 -6.42817 -43.557 -45.2735 33.8346 -17.6757 44.4109 GPRESSAVG: 108680 -2.39103 -90.5618 241.376 -24.8789 -37.4307 -48.3586 37.0679 -23.8203 45.0605 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108680 CPU: 645.985, 0.00568435/step Wall: 645.985, 0.00568435/step, 0.000821073 hours remaining, 245.054688 MB of memory in use. ENERGY: 108680 3212.1263 17145.9320 14580.6008 191.9182 -218304.5913 5033.7041 97.3527 0.0000 41367.1145 -136675.8426 237.7374 -178042.9571 -136380.1957 236.5453 -100.1755 -73.2486 749058.4252 2.0322 1.7463 PRESSURE: 108720 292.167 -122.429 274.352 -69.4272 -160.558 -113.415 89.7919 -139.252 208.048 GPRESSURE: 108720 346.214 15.8861 251.681 79.9042 -112.916 -145.79 60.8694 -152.522 196.239 PRESSAVG: 108720 33.5786 -13.5446 235.657 49.416 -70.947 55.7114 25.7122 34.1335 -28.6723 GPRESSAVG: 108720 41.8945 -7.29506 230.022 58.1427 -80.924 62.0368 8.34811 48.1658 -26.8986 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108720 CPU: 646.214, 0.00573513/step Wall: 646.214, 0.00573513/step, 0.000764684 hours remaining, 245.054688 MB of memory in use. ENERGY: 108720 3242.3358 17159.4290 14602.9868 200.1364 -218327.6731 5157.4352 98.4334 0.0000 41195.8534 -136671.0631 236.7531 -177866.9165 -136388.3403 236.5330 113.2187 143.1791 748339.2969 -22.0136 -21.9760 PRESSURE: 108760 -83.7658 181.413 136.202 199.195 49.1356 130.223 45.8306 75.1996 -145.844 GPRESSURE: 108760 47.0559 86.1693 91.2713 51.5919 -8.58469 109.796 131.34 78.7956 -112.808 PRESSAVG: 108760 10.4224 12.9905 301.696 51.7605 51.449 -30.9713 165.78 -61.2481 -10.529 GPRESSAVG: 108760 4.47701 10.2021 296.777 49.204 56.2155 -28.2258 182.305 -68.7694 -9.24657 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108760 CPU: 646.439, 0.00563329/step Wall: 646.439, 0.00563329/step, 0.000688513 hours remaining, 245.054688 MB of memory in use. ENERGY: 108760 3221.6745 17204.8428 14582.5783 201.6570 -218490.9891 5387.9756 99.6444 0.0000 41115.4374 -136677.1792 236.2910 -177792.6165 -136387.6928 236.5328 -60.1582 -24.7791 748210.6525 17.1141 17.1487 PRESSURE: 108800 -113.019 -72.009 172.101 -64.8026 -101.314 161.934 159.218 118.013 -60.7744 GPRESSURE: 108800 -80.5976 63.1881 156.527 -19.6122 -60.6025 202.247 119.469 60.2084 -64.3937 PRESSAVG: 108800 -26.8669 -12.3528 87.1405 -4.0601 22.4278 73.8544 35.4207 21.9281 93.645 GPRESSAVG: 108800 -24.4411 -14.3745 95.9186 -4.67515 22.0659 77.9079 20.2963 19.2541 90.4931 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108800 CPU: 646.668, 0.00571294/step Wall: 646.668, 0.00571295/step, 0.000634772 hours remaining, 245.054688 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: 108800 3251.4595 17132.6682 14623.4467 204.8568 -218516.0475 5218.4620 99.9329 0.0000 41310.1479 -136675.0735 237.4100 -177985.2214 -136386.1800 236.9284 -91.7026 -68.5313 749346.4521 29.7353 29.3726 PRESSURE: 108840 -112.171 -14.9859 5.30364 -13.6195 114.623 124.202 59.0042 91.9329 411.744 GPRESSURE: 108840 -82.8939 -49.7296 66.1291 -46.5201 160.637 77.8555 46.0788 -104.89 432.406 PRESSAVG: 108840 -183.213 10.1407 59.6959 15.1424 124.668 28.1236 81.023 -17.9208 50.4882 GPRESSAVG: 108840 -185.164 11.2066 53.9102 13.2016 123.886 21.2684 92.7155 -10.3882 52.5263 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108840 CPU: 646.896, 0.00570459/step Wall: 646.896, 0.00570459/step, 0.000570459 hours remaining, 245.054688 MB of memory in use. ENERGY: 108840 3266.8166 17211.5092 14609.1042 205.3354 -218838.9972 5609.4488 92.3070 0.0000 41139.2719 -136705.2040 236.4280 -177844.4760 -136422.5824 237.1735 138.0652 170.0496 749122.7072 -2.6856 -2.9171 PRESSURE: 108880 -148.952 -282.003 125.963 -263.181 211.947 -53.7557 171.366 -68.0883 272.893 GPRESSURE: 108880 -99.8834 -166.08 77.9755 -118.459 203.315 2.91106 7.67028 38.5161 310.979 PRESSAVG: 108880 -58.2327 -77.7211 -44.2479 -71.7053 34.1869 -28.9628 7.05562 -38.6047 -35.4822 GPRESSAVG: 108880 -56.7711 -77.8363 -40.8414 -67.6997 32.9745 -26.199 3.4864 -48.9225 -35.0827 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108880 CPU: 647.124, 0.00570309/step Wall: 647.124, 0.00570309/step, 0.000506942 hours remaining, 245.054688 MB of memory in use. ENERGY: 108880 3249.9161 17054.0161 14629.7280 202.8929 -218292.2930 5270.0919 103.9922 0.0000 41028.3943 -136753.2615 235.7907 -177781.6558 -136466.5036 236.4020 111.9627 138.1370 749585.2777 -19.8427 -19.6264 PRESSURE: 108920 -330.697 31.432 -164.469 52.1284 -94.9529 -80.4274 -129.417 -66.28 -426.236 GPRESSURE: 108920 -276.573 -82.6726 -205.96 -94.751 -131.544 -116.4 -52.2168 58.4834 -339.82 PRESSAVG: 108920 -152.838 -9.08265 -39.0791 13.7339 133.387 -10.4957 -3.23185 -10.7554 50.1991 GPRESSAVG: 108920 -152.69 -15.1236 -39.4205 11.8129 131.592 -4.54131 1.87639 3.32267 52.5886 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108920 CPU: 647.354, 0.00574944/step Wall: 647.354, 0.00574944/step, 0.000447179 hours remaining, 245.054688 MB of memory in use. ENERGY: 108920 3276.9084 17081.8861 14585.7108 213.5439 -218462.7956 5259.9431 109.9846 0.0000 41147.9844 -136786.8343 236.4780 -177934.8187 -136503.5526 236.0794 -283.9617 -249.3125 750126.1898 10.2494 10.4969 PRESSURE: 108960 -160.585 -229.323 119.547 -202.393 8.37397 -4.89735 93.4375 -38.0453 -375.472 GPRESSURE: 108960 -111.147 -52.5299 25.6481 -269.547 22.8316 -63.5753 132.031 -113.257 -351.678 PRESSAVG: 108960 -73.2177 -90.0903 -42.1962 -63.8896 19.4113 -4.92457 -43.978 -20.7674 24.4473 GPRESSAVG: 108960 -75.8717 -87.5189 -41.7989 -57.9497 24.2063 -5.39148 -49.6115 -33.9084 22.6716 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108960 CPU: 647.582, 0.00569004/step Wall: 647.582, 0.00569004/step, 0.000379336 hours remaining, 245.054688 MB of memory in use. ENERGY: 108960 3357.1898 17070.7311 14579.4327 211.6860 -218305.5708 5090.4247 101.5308 0.0000 41103.9871 -136790.5886 236.2252 -177894.5757 -136500.5749 236.2736 -175.8944 -146.6644 749359.2518 -9.7864 -9.6646 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 109000 WRITING COORDINATES TO RESTART FILE AT STEP 109000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 109000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 109000 43.2837 69.5897 94.997 85.6608 55.4528 109.925 60.9038 92.6987 -105.207 GPRESSURE: 109000 190.65 24.2784 114.373 4.94128 50.5635 81.8207 168.458 94.3828 -160.019 PRESSAVG: 109000 -48.7431 0.97613 146.521 20.1234 68.7824 -97.0365 112.324 -120.118 -11.6329 GPRESSAVG: 109000 -45.9478 1.36735 147.897 17.3673 68.1165 -103.307 113.836 -108.763 -13.0473 TIMING: 109000 CPU: 648.025, 0.0110955/step Wall: 648.025, 0.0110955/step, 0.000616418 hours remaining, 245.054688 MB of memory in use. ENERGY: 109000 3293.8604 17115.2478 14591.3268 204.9241 -218582.6081 5419.7157 104.2712 0.0000 41044.7611 -136808.5010 235.8848 -177853.2621 -136521.0435 236.3870 -2.1567 27.0649 748186.4000 2.8021 3.0404 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 109000 PRESSURE: 109040 -138.581 46.3647 -85.6331 46.994 113.301 -63.7118 -94.6713 -82.113 -125.449 GPRESSURE: 109040 -105.846 14.4989 -99.0273 61.2939 93.739 -65.9952 -120.947 -53.3281 -48.0746 PRESSAVG: 109040 -36.6365 3.37277 2.55751 9.69437 49.6657 9.09206 -18.7515 -19.5181 -0.47768 GPRESSAVG: 109040 -37.0652 -3.91293 4.18421 6.8242 49.7907 9.20257 -25.5932 -24.1808 0.779427 TIMING: 109040 CPU: 648.28, 0.00637512/step Wall: 648.28, 0.00637512/step, 0.000283339 hours remaining, 245.054688 MB of memory in use. ENERGY: 109040 3278.9806 17059.9167 14594.5761 200.4321 -218504.4901 5295.3784 91.9853 0.0000 41182.2616 -136800.9593 236.6750 -177983.2209 -136510.8490 236.4950 -50.2428 -20.0605 747420.7506 4.1838 4.5017 PRESSURE: 109080 -59.9266 157.148 32.0171 181.932 -412.41 -281.576 10.295 -253.774 -118.825 GPRESSURE: 109080 -87.792 84.0891 103.594 254.032 -263.292 -241.567 55.8492 -86.5542 -153.963 PRESSAVG: 109080 -16.016 -44.8346 55.9934 -29.5653 4.92169 -21.506 42.3956 -24.2066 36.8526 GPRESSAVG: 109080 -15.2349 -47.4619 48.9936 -17.4748 5.12203 -20.2878 52.0707 -20.7227 35.666 TIMING: 109080 CPU: 648.507, 0.00566069/step Wall: 648.507, 0.00566069/step, 0.00018869 hours remaining, 245.054688 MB of memory in use. ENERGY: 109080 3274.1163 17208.5958 14538.3850 220.6070 -218541.1440 5188.3778 99.4623 0.0000 41299.8585 -136711.7413 237.3509 -178011.5998 -136426.1812 236.5082 -197.0538 -168.3491 748442.7572 8.5861 8.5177 PRESSURE: 109120 -80.4798 202.259 -6.0793 238.931 -58.1018 239.778 -58.1951 303.58 -141.097 GPRESSURE: 109120 -39.4534 210.785 -63.5287 161.931 -38.811 182.695 -3.8305 169.229 -107.109 PRESSAVG: 109120 23.0359 -82.9694 76.7836 -53.3254 -10.5097 -74.1793 41.9342 -13.8683 -69.2047 GPRESSAVG: 109120 22.8076 -76.3062 84.8191 -55.7512 -11.0326 -72.055 39.6412 -25.9101 -68.248 TIMING: 109120 CPU: 648.734, 0.00567685/step Wall: 648.734, 0.00567685/step, 0.000126152 hours remaining, 245.054688 MB of memory in use. ENERGY: 109120 3302.1701 17182.0172 14568.3255 203.3575 -218462.9223 5257.3032 106.9956 0.0000 41080.5862 -136762.1671 236.0907 -177842.7533 -136476.4264 236.7308 -93.2261 -61.7911 748164.2095 -18.8929 -18.8243 PRESSURE: 109160 -207.374 -127.203 132.504 -111.012 45.4177 -52.039 60.8567 -25.426 282.365 GPRESSURE: 109160 -174.74 -167.976 114.914 -149.804 71.5558 27.4393 80.4373 35.9296 305.779 PRESSAVG: 109160 -84.4221 -124.668 172.527 -95.8723 45.7925 14.3659 102.743 65.9006 9.37586 GPRESSAVG: 109160 -86.0846 -112.862 173.903 -105.258 44.7551 10.3592 90.4078 79.6998 11.8916 TIMING: 109160 CPU: 648.963, 0.00571474/step Wall: 648.963, 0.00571474/step, 6.34971e-05 hours remaining, 245.054688 MB of memory in use. ENERGY: 109160 3242.7687 17170.9526 14552.1509 200.9634 -218290.1583 5095.8428 110.0362 0.0000 41118.2378 -136799.2059 236.3071 -177917.4437 -136512.6973 236.6109 40.1363 67.5318 747430.6180 -9.7512 -9.8126 PRESSURE: 109200 35.6209 -105.717 -183.209 -109.468 -207.412 100.433 -222.543 107.281 -414.917 GPRESSURE: 109200 71.2657 -159.863 -208.23 -45.5303 -209.827 48.9656 -260.105 139.445 -362.584 PRESSAVG: 109200 -29.0707 -2.35249 -4.704 6.04315 74.6159 16.0107 -47.7454 24.3019 16.6147 GPRESSAVG: 109200 -28.7115 -15.8158 -7.18289 8.24565 71.5308 19.2106 -49.5871 16.7256 19.4599 TIMING: 109200 CPU: 649.19, 0.00569162/step Wall: 649.19, 0.00569162/step, 0 hours remaining, 245.054688 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: 109200 3319.6678 17245.0664 14551.9604 200.3445 -218436.3682 5086.6728 105.2496 0.0000 41171.4400 -136755.9667 236.6128 -177927.4066 -136462.6942 236.6946 -195.5694 -167.0482 748213.9993 20.7200 20.7597 TCL: Setting parameter langevintemp to 241 TCL: Setting parameter langevinpistontemp to 241 TCL: Running for 600 steps PRESSURE: 109200 34.5346 -104.237 -184.624 -107.989 -204.889 100.81 -223.958 107.658 -412.304 GPRESSURE: 109200 71.4197 -160.173 -208.428 -45.8405 -209.809 49.6249 -260.303 140.105 -361.822 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 109200 3319.6678 17245.0664 14551.9604 200.3445 -218436.3678 5086.6728 105.2496 0.0000 41170.3847 -136757.0215 236.6068 -177927.4062 -136471.2174 236.6068 -194.2196 -166.7368 748213.9993 -194.2196 -166.7368 PRESSURE: 109240 -238.756 131.429 138.394 99.3876 -60.4799 40.0168 129.661 29.965 -368.028 GPRESSURE: 109240 -249.852 131.145 123.056 77.0181 9.68606 6.41612 63.3701 76.7353 -348.6 PRESSAVG: 109240 -149.25 -28.0853 18.1699 -49.1836 97.4696 -45.6511 -12.506 -29.3861 -2.00629 GPRESSAVG: 109240 -151.575 -21.2113 12.3196 -32.5611 99.0895 -51.3984 2.68981 -32.8264 0.531576 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 109240 CPU: 649.432, 0.00571708/step Wall: 649.432, 0.00571708/step, 0.000889323 hours remaining, 245.054688 MB of memory in use. ENERGY: 109240 3307.1268 17163.5200 14607.1160 190.4718 -218303.8365 5091.2529 102.1515 0.0000 41082.2507 -136759.9469 236.1003 -177842.1976 -136460.4206 236.3991 -222.4216 -196.2554 749123.1366 -17.9288 -17.3179 PRESSURE: 109280 -284.356 -10.8438 47.8601 -14.9808 -169.235 228.081 -37.9312 162.082 -247.066 GPRESSURE: 109280 -193.196 -17.6254 108.928 -167.456 -193.301 264.675 17.5734 162.941 -214.406 PRESSAVG: 109280 -75.0455 10.4564 -10.7993 -12.3663 140.672 132.13 -48.947 89.2311 33.1024 GPRESSAVG: 109280 -69.6169 -2.56068 -8.503 -33.1041 139.134 134.201 -45.2363 96.7178 29.4422 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 109280 CPU: 649.659, 0.00567406/step Wall: 649.659, 0.00567405/step, 0.000819585 hours remaining, 245.054688 MB of memory in use. ENERGY: 109280 3299.8972 17124.7572 14578.1206 211.1257 -218121.3759 4837.0802 101.2062 0.0000 41133.1317 -136836.0570 236.3927 -177969.1887 -136539.0358 236.2505 -233.5521 -200.3008 749637.6575 32.9097 32.9866 PRESSURE: 109320 17.029 -166.401 134.267 -124.148 -153.278 -18.8229 31.2069 -81.696 -26.3286 GPRESSURE: 109320 -37.6495 -177.681 131.651 -105.172 -67.9874 -37.4201 8.64432 -109.329 17.2793 PRESSAVG: 109320 59.7468 -31.563 181.815 -16.7146 6.34074 107.831 83.5432 31.8882 47.0278 GPRESSAVG: 109320 55.6896 -11.7795 182.182 -12.4217 9.79534 104.169 72.4423 31.7983 47.6488 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 109320 CPU: 649.887, 0.00571639/step Wall: 649.887, 0.0057164/step, 0.000762187 hours remaining, 245.054688 MB of memory in use. ENERGY: 109320 3285.1963 17116.3353 14607.6875 205.3151 -218500.4021 5342.7028 99.9862 0.0000 40982.2091 -136860.9698 235.5253 -177843.1788 -136570.7290 236.3369 -54.1924 -29.4525 748833.1421 37.7051 37.7112 PRESSURE: 109360 88.7066 -50.6375 195.971 -3.10257 -82.736 -164.489 131.259 -101.135 197.908 GPRESSURE: 109360 142.159 -137.022 163.345 -53.1338 16.7368 -109.623 114.237 -29.4594 125.432 PRESSAVG: 109360 21.2451 -29.0677 74.5549 20.2076 0.32083 -23.596 -17.4149 -24.6248 -24.6823 GPRESSAVG: 109360 31.1148 -49.3677 70.3447 20.2465 -0.608612 -18.7895 -11.5666 -18.6228 -34.3982 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 109360 CPU: 650.117, 0.00573589/step Wall: 650.117, 0.00573589/step, 0.000701053 hours remaining, 245.054688 MB of memory in use. ENERGY: 109360 3213.9498 17231.8303 14569.1117 198.0225 -218649.8791 5376.2515 97.7317 0.0000 41215.7244 -136747.2572 236.8673 -177962.9816 -136459.8669 236.0663 67.9596 94.7756 748124.6403 -1.0388 -1.2973 PRESSURE: 109400 -0.685207 -203.688 -195.693 -163.456 84.8825 134.714 -223.01 238.37 -39.8936 GPRESSURE: 109400 20.0171 -115.598 -271.883 -113.344 135.63 85.6458 -86.5743 133.31 -28.2821 PRESSAVG: 109400 -46.6342 -131.799 -41.2429 -88.9196 47.46 67.7686 -83.4214 155.529 24.2071 GPRESSAVG: 109400 -53.2357 -121.568 -39.5545 -82.8007 44.662 65.4168 -75.6804 143.086 34.3175 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 109400 CPU: 650.344, 0.00568471/step Wall: 650.344, 0.00568471/step, 0.000631634 hours remaining, 245.054688 MB of memory in use. ENERGY: 109400 3295.8923 17167.7548 14605.3641 210.0671 -218683.7766 5322.3283 94.1565 0.0000 41287.2095 -136701.0039 237.2782 -177988.2134 -136415.1774 236.7626 14.7679 42.4551 747636.2228 8.3443 8.5813 PRESSURE: 109440 -181.471 84.7102 127.659 98.372 0.876287 -161.541 155.7 -98.2871 138.186 GPRESSURE: 109440 -152.56 57.6935 84.4072 56.6955 14.2858 -180.105 53.8312 27.5125 185.603 PRESSAVG: 109440 -20.12 -81.014 14.7726 -49.7412 46.3558 -85.7665 20.9925 5.50797 27.8846 GPRESSAVG: 109440 -20.2112 -80.1218 10.4856 -58.7812 50.0734 -84.7773 17.4693 12.6227 24.3006 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 109440 CPU: 650.572, 0.005709/step Wall: 650.572, 0.00570899/step, 0.000570899 hours remaining, 245.054688 MB of memory in use. ENERGY: 109440 3279.7087 17194.4942 14582.8439 211.7690 -218167.8057 5083.0432 96.9301 0.0000 41076.1632 -136642.8533 236.0653 -177719.0165 -136353.8663 236.7117 -14.1362 15.7763 748165.8137 18.0401 18.0542 PRESSURE: 109480 -26.368 192.378 -134.352 177.574 -72.6286 197.243 -75.7941 150.773 239.669 GPRESSURE: 109480 50.0893 165.717 -124.938 154.036 -35.4089 215.757 -73.3383 31.6636 201.316 PRESSAVG: 109480 -12.5231 -56.6562 5.84922 -59.9176 19.4308 56.8529 45.7894 70.1751 -33.8747 GPRESSAVG: 109480 -9.51902 -59.0254 14.5611 -45.7198 16.5905 66.9534 35.8316 65.9324 -34.9241 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 109480 CPU: 650.798, 0.00563428/step Wall: 650.798, 0.00563428/step, 0.000500825 hours remaining, 245.054688 MB of memory in use. ENERGY: 109480 3232.5357 17183.4675 14547.9753 198.9913 -218205.6640 5245.1979 109.7052 0.0000 41141.9252 -136545.8659 236.4432 -177687.7911 -136249.6190 236.5335 46.8908 71.9987 748211.5876 -8.9890 -9.2842 PRESSURE: 109520 -557.146 27.8277 -106.332 -29.95 209.27 -114.637 -52.1515 -176.091 -466.016 GPRESSURE: 109520 -422.111 -83.9438 -55.3611 -14.1973 145.933 -67.3455 -11.2353 -189.999 -463.134 PRESSAVG: 109520 -80.2603 -33.0513 -70.6382 -72.2204 117.832 88.8862 -7.95678 26.0551 70.8242 GPRESSAVG: 109520 -78.9329 -29.8827 -67.6751 -76.2437 114.295 83.3496 -5.35029 35.0818 74.9487 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 109520 CPU: 651.026, 0.00570025/step Wall: 651.026, 0.00570025/step, 0.000443353 hours remaining, 245.054688 MB of memory in use. ENERGY: 109520 3229.8183 17500.0452 14567.7292 203.4014 -218010.9548 4904.0945 108.2504 0.0000 40957.2017 -136540.4141 235.3816 -177497.6159 -136250.8662 236.3954 -271.2973 -246.4375 748537.6522 36.1321 36.7703 PRESSURE: 109560 -46.5459 -106.668 -22.8579 -160.005 64.002 244.809 -62.1955 195.889 62.284 GPRESSURE: 109560 1.25321 -99.6241 57.9919 -168.853 96.206 225.412 17.3344 69.952 51.2271 PRESSAVG: 109560 -43.6164 -28.973 43.9583 -88.1397 14.9686 89.6401 48.6844 28.2974 -40.7944 GPRESSAVG: 109560 -45.1071 -29.8918 42.8437 -91.5674 17.1865 92.8288 44.9425 19.1652 -42.7007 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 109560 CPU: 651.254, 0.0057018/step Wall: 651.254, 0.00570179/step, 0.00038012 hours remaining, 245.054688 MB of memory in use. ENERGY: 109560 3233.2364 17419.7578 14608.3501 193.3481 -218223.3972 5128.2051 99.8019 0.0000 41146.5281 -136394.1698 236.4697 -177540.6979 -136114.7857 236.7890 26.5800 49.5621 749422.6519 -23.1474 -23.5404 PRESSURE: 109600 177.642 -188.022 79.825 -229.049 -103.116 -84.1648 32.754 -50.8597 162.806 GPRESSURE: 109600 194.633 -110.871 1.14564 -121.243 11.4241 -39.0701 22.0059 45.5801 131.989 PRESSAVG: 109600 -30.5955 -38.4849 154.655 -87.3306 28.6914 68.1634 98.2296 75.5394 -2.30133 GPRESSAVG: 109600 -35.1553 -38.17 155.869 -84.7551 27.611 68.9835 99.998 72.805 2.71209 TIMING: 109600 CPU: 651.481, 0.0056831/step Wall: 651.481, 0.0056831/step, 0.000315728 hours remaining, 245.054688 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: 109600 3258.0466 17300.6678 14576.1573 200.1090 -218263.3220 5317.4511 96.2460 0.0000 41086.5877 -136428.0565 236.1252 -177514.6442 -136141.1956 237.3092 79.1104 112.6821 749837.4872 -1.4018 -1.6107 PRESSURE: 109640 2.51443 29.82 -221.621 52.1555 230.358 3.02437 -202.385 48.2914 420.505 GPRESSURE: 109640 94.6679 68.4277 -157.202 14.6148 181.319 -37.9203 -208.344 94.0421 442.898 PRESSAVG: 109640 -120.78 34.6047 -76.5171 19.6751 83.1772 -24.7681 -89.6692 24.596 17.3431 GPRESSAVG: 109640 -119.999 34.8933 -74.4485 12.2267 86.3413 -34.015 -91.7913 29.6658 12.2681 TIMING: 109640 CPU: 651.709, 0.00570444/step Wall: 651.709, 0.00570444/step, 0.000253531 hours remaining, 245.054688 MB of memory in use. ENERGY: 109640 3256.9615 17347.9321 14601.9854 194.3515 -218538.9134 5436.6859 96.2394 0.0000 41222.3433 -136382.4141 236.9054 -177604.7575 -136098.9329 237.2647 217.7925 239.6283 749025.0204 -6.7532 -7.1298 PRESSURE: 109680 -127.775 -367.108 34.8446 -315.752 151.422 -63.9113 58.3824 -55.5529 -162.649 GPRESSURE: 109680 -81.1603 -343.688 41.6523 -217.87 134.993 -4.26958 82.6577 -24.5343 -114.255 PRESSAVG: 109680 -101.181 -132.591 4.68081 -98.5882 86.1294 33.9268 39.0821 69.3194 -6.19433 GPRESSAVG: 109680 -101.257 -135.694 -3.73785 -94.0299 85.9418 37.3048 46.737 71.13 -6.51991 TIMING: 109680 CPU: 651.938, 0.00570813/step Wall: 651.938, 0.00570813/step, 0.000190271 hours remaining, 245.054688 MB of memory in use. ENERGY: 109680 3257.7664 17321.7994 14575.2477 201.0811 -218313.9596 5184.0080 95.2218 0.0000 41322.2955 -136356.5398 237.4798 -177678.8353 -136062.4448 237.6167 -46.3340 -20.1407 749669.9073 -7.0820 -7.2784 PRESSURE: 109720 155.666 -96.9141 3.51873 -50.4195 -23.0361 1.33036 -43.2734 -65.9389 161.747 GPRESSURE: 109720 209.566 -41.8625 94.7932 -99.7402 11.7134 15.7155 -89.9247 1.51414 162.615 PRESSAVG: 109720 -45.2249 -138.635 34.4136 -76.6792 19.765 2.41389 31.4493 -36.0686 46.6664 GPRESSAVG: 109720 -43.6447 -132.913 35.2709 -69.7502 21.1416 -2.05409 28.5978 -30.3483 45.2047 TIMING: 109720 CPU: 652.165, 0.00568902/step Wall: 652.165, 0.00568902/step, 0.000126423 hours remaining, 245.054688 MB of memory in use. ENERGY: 109720 3281.0199 17383.6209 14636.4457 196.1555 -218948.9501 5630.8461 103.2601 0.0000 41469.2753 -136248.3265 238.3245 -177717.6017 -135966.0243 237.8189 98.1258 127.9649 748679.8626 7.0688 7.5672 PRESSURE: 109760 -200.988 -282.386 179.461 -222.285 190.103 147.028 79.4477 108.785 -260.279 GPRESSURE: 109760 -128.69 -281.309 164.825 -153.086 179.806 104.388 3.71022 48.4891 -232.384 PRESSAVG: 109760 -88.7288 -78.0533 8.37231 -30.1535 103.145 230.976 -69.8678 169.612 -13.5893 GPRESSAVG: 109760 -92.2159 -79.7681 10.2435 -31.6891 100.422 234.914 -78.3853 150.2 -9.19277 TIMING: 109760 CPU: 652.394, 0.00571031/step Wall: 652.394, 0.00571031/step, 6.34479e-05 hours remaining, 245.054688 MB of memory in use. ENERGY: 109760 3265.1319 17276.6174 14624.3283 194.9027 -218477.4379 5446.9674 107.7672 0.0000 41317.7932 -136243.9297 237.4539 -177561.7230 -135955.6384 237.9570 -90.3880 -60.4227 748916.0990 0.2755 -0.3289 PRESSURE: 109800 -11.4486 -11.0631 213.754 35.6004 359.514 156.093 106.178 129.107 -85.9854 GPRESSURE: 109800 29.7654 -18.1551 300.55 2.43434 330.826 169.188 91.7235 45.8159 -13.1577 PRESSAVG: 109800 -3.1311 -69.5197 136.541 -11.3494 0.866694 71.0107 24.568 37.8031 5.73808 GPRESSAVG: 109800 4.16917 -80.4716 139.401 -19.3367 2.04533 72.505 29.6043 48.0769 -2.44383 TIMING: 109800 CPU: 652.619, 0.00563702/step Wall: 652.619, 0.00563702/step, 0 hours remaining, 245.054688 MB of memory in use. ENERGY: 109800 3294.7692 17216.6992 14631.5603 203.2943 -218675.1065 5683.8515 101.2155 0.0000 41431.3498 -136112.3668 238.1065 -177543.7166 -135821.7069 238.0055 87.3600 115.8113 748329.0953 1.1579 1.2569 TCL: Setting parameter langevintemp to 242 TCL: Setting parameter langevinpistontemp to 242 TCL: Running for 600 steps PRESSURE: 109800 -12.9186 -9.22805 212.149 37.4354 359.408 157.066 104.573 130.079 -90.0184 GPRESSURE: 109800 29.6849 -18.2961 299.987 2.2934 331.439 169.071 91.16 45.6989 -12.967 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 109800 3294.7692 17216.6992 14631.5603 203.2943 -218675.1065 5683.8516 101.2155 0.0000 41430.2935 -136113.4230 238.1005 -177543.7165 -135827.2947 238.1005 85.4902 116.0522 748329.0953 85.4902 116.0522 PRESSURE: 109840 184.787 -174.727 35.4089 -153.535 34.5756 107.233 -133.448 141.251 67.235 GPRESSURE: 109840 192.619 -105.254 -1.04826 -57.0628 109.206 168.867 -108.803 65.6999 83.5171 PRESSAVG: 109840 20.9518 -116.949 141.862 -80.7874 75.4418 39.4394 4.19667 30.4477 -1.36745 GPRESSAVG: 109840 13.0757 -107.332 135.98 -80.3291 77.8043 35.0737 11.5529 28.8513 3.67777 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 109840 CPU: 652.859, 0.00568733/step Wall: 652.859, 0.00568733/step, 0.000884695 hours remaining, 245.054688 MB of memory in use. ENERGY: 109840 3265.5773 17167.4765 14605.5010 190.5759 -218401.6880 5374.2382 100.6867 0.0000 41569.3112 -136128.3212 238.8994 -177697.6324 -135832.3427 238.5143 95.5324 128.4476 749254.8596 31.6754 31.5192 PRESSURE: 109880 248.608 -30.2047 242.556 -3.69458 48.3955 -150.186 77.7543 -75.9489 163.186 GPRESSURE: 109880 303.201 17.3523 230.236 -66.562 61.0395 -154.52 9.30821 -8.49732 201.524 PRESSAVG: 109880 -42.4527 -78.796 276.701 -60.3889 64.2704 -54.4348 105.873 1.67181 -6.13739 GPRESSAVG: 109880 -38.7243 -88.6391 280.715 -58.5893 62.7019 -49.1757 99.1182 10.9991 -9.64784 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 109880 CPU: 653.086, 0.00565401/step Wall: 653.086, 0.00565402/step, 0.000816691 hours remaining, 245.054688 MB of memory in use. ENERGY: 109880 3209.9842 17280.9217 14614.2818 203.1351 -218604.5838 5532.0872 104.8925 0.0000 41490.1022 -136169.1791 238.4442 -177659.2813 -135882.5889 238.0648 153.3964 188.5882 749422.6587 5.2268 4.7766 PRESSURE: 109920 -192.952 45.0848 74.9935 55.8884 160.481 -66.5215 -15.9155 -27.9753 145.729 GPRESSURE: 109920 -206.075 53.8652 67.6806 138.999 272.508 -92.7062 -44.0227 -141.851 140.651 PRESSAVG: 109920 -11.1913 -42.4911 62.2684 -27.602 52.0051 -48.3607 -69.4309 8.03132 26.2958 GPRESSAVG: 109920 -20.0998 -30.5153 59.5066 -32.2661 55.992 -48.4305 -77.49 0.634201 32.2082 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 109920 CPU: 653.312, 0.00565871/step Wall: 653.312, 0.0056587/step, 0.000754493 hours remaining, 245.054688 MB of memory in use. ENERGY: 109920 3277.2223 17228.6961 14566.2063 205.1697 -218302.5852 5264.4484 100.1951 0.0000 41607.6780 -136052.9693 239.1199 -177660.6473 -135754.0822 238.7163 37.7529 69.0278 749841.9764 22.3699 22.7002 PRESSURE: 109960 82.5196 191.314 81.6137 212.432 47.1443 14.0159 96.2511 -1.75102 -55.9186 GPRESSURE: 109960 121.246 126.926 84.6173 182.409 57.5626 68.3246 -45.2493 -9.96367 -13.9118 PRESSAVG: 109960 -142.73 46.2307 87.6452 65.5718 66.4492 -27.6365 61.1543 -24.7802 -64.4498 GPRESSAVG: 109960 -133.359 39.4929 87.185 65.1303 62.4618 -29.8384 71.621 -23.5593 -69.4141 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 109960 CPU: 653.539, 0.00568276/step Wall: 653.539, 0.00568277/step, 0.00069456 hours remaining, 245.054688 MB of memory in use. ENERGY: 109960 3215.1531 17409.7434 14631.7299 214.9434 -218436.4847 5241.7558 104.6714 0.0000 41611.8539 -136006.6338 239.1439 -177618.4878 -135715.6563 238.5477 24.5818 54.9656 749521.0595 -46.9103 -46.7704 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 110000 WRITING COORDINATES TO RESTART FILE AT STEP 110000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 110000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 110000 -156.793 -163.909 -264.062 -132.335 -174.105 294.493 -219.725 209.699 231.424 GPRESSURE: 110000 -167.051 -141.984 -192.018 -137.586 -155.485 199.031 -215.657 146.456 300.838 PRESSAVG: 110000 -68.562 -18.6855 -18.3423 4.98379 87.9746 67.2326 10.6767 9.98754 39.058 GPRESSAVG: 110000 -75.4646 -13.1333 -18.9438 1.62737 89.7363 68.9186 15.0975 14.159 44.0212 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 110000 CPU: 654.139, 0.0149921/step Wall: 654.139, 0.0149921/step, 0.00166579 hours remaining, 245.054688 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: 110000 3292.9677 17265.1192 14592.5886 205.4000 -218415.8773 5237.7259 100.4017 0.0000 41770.6591 -135951.0152 240.0566 -177721.6743 -135644.6927 238.7870 -33.1580 -7.2323 749627.9620 19.4902 19.4310 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 110000 PRESSURE: 110040 -24.8186 46.9177 -57.7081 66.4476 62.241 0.995743 14.4988 -34.0044 -239.64 GPRESSURE: 110040 2.39314 -31.3098 -88.0671 48.8537 127.525 86.5365 -154.701 95.6999 -213.631 PRESSAVG: 110040 82.1324 -68.6902 -39.3549 -41.5291 -54.5828 209.064 29.7571 149.679 5.55633 GPRESSAVG: 110040 88.1234 -69.3459 -35.2544 -37.6592 -60.3092 206.499 25.457 151.225 7.34046 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 110040 CPU: 654.429, 0.00725913/step Wall: 654.429, 0.00725913/step, 0.000725913 hours remaining, 245.054688 MB of memory in use. ENERGY: 110040 3259.2590 17243.9496 14611.9605 199.0301 -218466.6671 5528.2982 93.3347 0.0000 41690.4178 -135840.4173 239.5954 -177530.8350 -135545.7262 238.9314 -67.4057 -27.9043 749571.8880 11.0353 11.7182 PRESSURE: 110080 40.2717 61.952 -54.1992 83.3901 -159.089 426.59 -52.2718 466.324 358.803 GPRESSURE: 110080 117.668 74.9192 7.06305 38.4518 -120.767 345.826 -95.6073 444.958 318.758 PRESSAVG: 110080 -16.9324 -13.0317 -133.437 7.05231 72.2355 31.9051 -102.002 37.1833 -2.09844 GPRESSAVG: 110080 -22.9115 -12.8427 -132.411 11.4577 77.1599 35.6914 -100.419 34.1374 -3.12172 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 110080 CPU: 654.658, 0.00570664/step Wall: 654.658, 0.00570664/step, 0.000507257 hours remaining, 245.054688 MB of memory in use. ENERGY: 110080 3295.5119 17297.7795 14626.0816 190.7440 -218157.4193 5284.2133 94.7961 0.0000 41585.1918 -135783.1010 238.9907 -177368.2928 -135493.3273 239.4130 79.9951 105.2197 748579.7358 17.7349 17.0422 PRESSURE: 110120 270.704 -71.598 -151.252 -42.7529 133.785 -56.497 -188.448 -37.1583 -164.695 GPRESSURE: 110120 272.403 -118.953 -153.438 -108.135 236.755 17.5152 -62.185 -76.389 -166.791 PRESSAVG: 110120 -53.5953 37.6214 2.96709 59.4828 1.11229 109.708 -12.5005 144.073 -0.461233 GPRESSAVG: 110120 -51.3034 38.5816 -6.92051 54.0444 -0.221921 109.272 -2.02875 138.984 -1.12569 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 110120 CPU: 654.884, 0.00566562/step Wall: 654.884, 0.00566561/step, 0.000440659 hours remaining, 245.054688 MB of memory in use. ENERGY: 110120 3266.6478 17401.3936 14697.2872 198.3656 -218123.0846 5198.5367 103.3548 0.0000 41609.9611 -135647.5379 239.1330 -177257.4990 -135360.6492 239.0466 79.9312 114.1223 748503.7766 -17.6481 -17.5503 PRESSURE: 110160 23.867 1.29832 41.431 6.11108 197.438 -2.21443 -9.27819 25.9723 197.566 GPRESSURE: 110160 146.271 -83.2468 69.9181 151.921 163.969 -18.7864 28.2209 40.4458 189.416 PRESSAVG: 110160 -71.8885 -11.5248 -100.844 1.04173 63.8863 -35.8456 -144.626 -19.2425 -34.1341 GPRESSAVG: 110160 -65.7531 -24.223 -99.6155 6.73212 60.8603 -42.321 -154.224 -9.57629 -38.774 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 110160 CPU: 655.113, 0.00571228/step Wall: 655.113, 0.00571229/step, 0.000380819 hours remaining, 245.054688 MB of memory in use. ENERGY: 110160 3268.1958 17249.8812 14632.5683 216.8742 -218376.2121 5373.4802 96.2594 0.0000 41859.7799 -135679.1730 240.5687 -177538.9529 -135378.4158 239.5866 139.6236 166.5518 748532.4800 -14.0454 -14.5556 PRESSURE: 110200 24.2945 4.86545 34.3382 46.6808 91.688 -67.3796 -28.3058 -10.2868 -171.268 GPRESSURE: 110200 -39.3505 -42.8178 -6.06568 -34.5129 262.431 -4.24522 -53.0036 62.583 -202.787 PRESSAVG: 110200 -23.4981 -47.5952 -13.2584 -25.601 51.1486 -38.0856 -80.2154 -1.33396 23.0785 GPRESSAVG: 110200 -32.947 -37.1026 -12.7928 -21.1292 54.7115 -31.9233 -78.7465 -8.90303 30.5572 TIMING: 110200 CPU: 655.341, 0.00569693/step Wall: 655.341, 0.00569693/step, 0.000316496 hours remaining, 245.054688 MB of memory in use. ENERGY: 110200 3328.1793 17365.5930 14619.4356 217.2363 -218097.7911 5195.5055 88.4969 0.0000 41573.3025 -135710.0420 238.9223 -177283.3445 -135412.6198 239.5424 -18.4285 6.7645 748243.4321 16.9097 17.4406 PRESSURE: 110240 -103.836 149.107 130.207 198.532 -17.2453 -144.901 116.428 -78.7547 92.32 GPRESSURE: 110240 -15.1243 92.3088 150.721 112 -8.06595 -246.697 86.6205 -83.203 90.5777 PRESSAVG: 110240 -24.6046 -21.7161 -9.32158 33.0838 143.056 -74.6258 -35.4302 -1.84896 -56.1583 GPRESSAVG: 110240 -17.9404 -23.9068 -3.63447 21.1098 141.466 -68.1987 -38.138 3.41954 -63.0343 TIMING: 110240 CPU: 655.569, 0.00570527/step Wall: 655.569, 0.00570527/step, 0.000253567 hours remaining, 245.054688 MB of memory in use. ENERGY: 110240 3282.3892 17182.4790 14668.6180 181.3914 -217961.5930 5024.4960 95.5670 0.0000 41853.1344 -135673.5179 240.5305 -177526.6523 -135370.0190 239.7170 -9.5872 22.4625 748146.7145 20.7645 20.1639 PRESSURE: 110280 -55.8855 -242.896 -178.145 -198.693 -31.5166 49.117 -207.498 117.451 -115.821 GPRESSURE: 110280 -120.099 -340.768 -232.86 -78.6095 57.7321 -42.7078 -138.582 121.339 -57.071 PRESSAVG: 110280 -79.5135 -5.45414 -32.1722 39.0469 100.423 37.6248 -52.9434 101.277 36.3363 GPRESSAVG: 110280 -81.4857 1.71161 -40.4626 44.8937 103.383 39.9176 -40.8656 95.9245 38.0143 TIMING: 110280 CPU: 655.797, 0.00569586/step Wall: 655.797, 0.00569587/step, 0.000189862 hours remaining, 245.054688 MB of memory in use. ENERGY: 110280 3260.3531 17176.9186 14679.7147 221.8738 -218204.1810 5232.0213 95.1596 0.0000 41829.1157 -135709.0242 240.3925 -177538.1398 -135404.1421 239.0857 -67.7410 -39.8125 748182.0476 19.0818 19.9705 PRESSURE: 110320 -158.176 -52.1733 260.863 -13.6363 156.564 -62.889 215.324 0.511258 50.3837 GPRESSURE: 110320 -35.6832 -52.8687 252.912 -39.4786 184.158 -84.936 188.243 -87.8016 -13.7068 PRESSAVG: 110320 -78.9284 -52.3114 90.4315 -9.42219 43.2851 -82.7502 55.6184 -18.1111 -47.9959 GPRESSAVG: 110320 -80.8831 -58.8123 98.4695 -11.4282 39.8523 -87.9224 42.3389 -23.7828 -46.474 TIMING: 110320 CPU: 656.028, 0.00577305/step Wall: 656.028, 0.00577305/step, 0.00012829 hours remaining, 245.054688 MB of memory in use. ENERGY: 110320 3181.9481 17256.6655 14617.1830 201.3885 -217987.8613 5190.6859 100.8744 0.0000 41683.2248 -135755.8912 239.5541 -177439.1160 -135455.0940 239.0437 16.2574 44.9228 748148.5001 -27.8798 -29.1683 PRESSURE: 110360 88.8031 -84.0545 -284.026 -55.6449 43.4765 195.984 -345.456 282.511 -219.97 GPRESSURE: 110360 105.092 -87.2647 -227.195 41.5372 78.4988 239.779 -346.891 250.285 -176.08 PRESSAVG: 110360 -79.256 1.51217 3.4645 30.3888 62.0366 7.64753 -47.0001 79.9829 81.0704 GPRESSAVG: 110360 -76.1327 2.07897 5.34138 38.9535 59.1127 10.2084 -48.9085 82.611 81.1186 TIMING: 110360 CPU: 656.258, 0.0057667/step Wall: 656.258, 0.0057667/step, 6.40744e-05 hours remaining, 245.054688 MB of memory in use. ENERGY: 110360 3230.1356 17299.7088 14625.2095 201.4204 -217891.9128 5228.3732 98.9966 0.0000 41476.0170 -135732.0517 238.3632 -177208.0688 -135441.5944 239.1449 -29.2300 2.5038 748313.7588 21.2837 21.3662 PRESSURE: 110400 -122.06 -32.3005 -46.4024 13.5044 154.548 -26.8817 -86.3379 27.8683 288.471 GPRESSURE: 110400 -44.8787 -101.206 -58.9142 -117.619 128.647 -59.008 -58.6689 -3.19308 308.469 PRESSAVG: 110400 -40.8588 -103.483 -4.82538 -64.265 -22.3909 -30.8866 -61.8226 37.7099 -11.0776 GPRESSAVG: 110400 -40.614 -106.601 -11.0333 -63.6985 -20.4837 -38.425 -55.539 44.5056 -15.214 TIMING: 110400 CPU: 656.485, 0.00567342/step Wall: 656.485, 0.00567342/step, 0 hours remaining, 245.054688 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: 110400 3188.9773 17458.4315 14647.2326 192.8574 -218092.1852 5246.6910 105.6816 0.0000 41525.9398 -135726.3741 238.6501 -177252.3139 -135437.5120 239.3694 106.9864 130.7459 747719.3084 -24.7758 -25.4372 TCL: Setting parameter langevintemp to 243 TCL: Setting parameter langevinpistontemp to 243 TCL: Running for 600 steps PRESSURE: 110400 -122.066 -33.8843 -45.5613 11.9206 151.279 -26.342 -85.4969 28.4079 285.458 GPRESSURE: 110400 -44.8106 -101.473 -58.6408 -117.887 128.232 -59.014 -58.3955 -3.19919 308.124 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 110400 3188.9773 17458.4315 14647.2326 192.8574 -218092.1846 5246.6910 105.6816 0.0000 41524.8630 -135727.4502 238.6440 -177252.3133 -135438.1207 238.6440 104.8905 130.5152 747719.3084 104.8905 130.5152 PRESSURE: 110440 -437.934 169.869 -186.436 188.068 -304.935 72.4968 -159.858 37.1928 -66.7113 GPRESSURE: 110440 -406.417 177.484 -151.793 188.901 -273.037 130.618 -125.722 -92.0772 -41.9532 PRESSAVG: 110440 -46.871 -37.6451 -52.8364 -1.0959 182.483 25.2753 -53.1598 47.5157 -46.0289 GPRESSAVG: 110440 -50.8132 -34.2245 -52.9785 -12.4254 183.861 34.0797 -45.8438 35.4656 -42.3494 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 110440 CPU: 656.725, 0.00568816/step Wall: 656.725, 0.00568816/step, 0.000884825 hours remaining, 245.054688 MB of memory in use. ENERGY: 110440 3335.3375 17326.4920 14640.6152 197.1882 -217599.3708 4855.9464 103.9702 0.0000 41502.0164 -135637.8049 238.5127 -177139.8213 -135349.4320 239.4042 -269.8603 -240.4690 748529.5461 29.8612 30.2327 PRESSURE: 110480 -661.789 68.7573 -220.141 62.5012 -315.864 176.186 -180.95 125.074 -37.7038 GPRESSURE: 110480 -583.32 12.4059 -241.695 -1.13592 -348.567 206.793 -150.907 118.244 -4.14103 PRESSAVG: 110480 -88.2263 19.0283 -28.8492 25.8899 43.8869 91.0023 4.112 29.8001 -17.1822 GPRESSAVG: 110480 -81.2518 19.4565 -18.8307 30.7962 38.238 92.698 -6.2628 28.6572 -18.6502 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 110480 CPU: 656.954, 0.00570853/step Wall: 656.954, 0.00570853/step, 0.000824565 hours remaining, 245.054688 MB of memory in use. ENERGY: 110480 3302.6786 17152.8511 14636.2592 220.3069 -217260.0007 4682.3583 100.0723 0.0000 41560.2362 -135605.2380 238.8472 -177165.4742 -135302.6824 239.2513 -338.4524 -312.0092 749497.4628 -20.5072 -20.5547 PRESSURE: 110520 -442.157 5.5208 -74.6301 -7.69273 -123.351 -111.511 -26.3334 -164.4 -324.823 GPRESSURE: 110520 -378.78 91.8689 -97.1503 21.9731 -122.68 -15.9724 -17.113 -31.0816 -303.908 PRESSAVG: 110520 50.086 26.2575 -10.4453 9.73042 -1.68535 30.5247 30.0106 -13.8907 -33.4897 GPRESSAVG: 110520 42.7736 18.0556 -21.4792 21.0138 3.65907 26.7566 31.9585 1.22499 -32.3084 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 110520 CPU: 657.182, 0.00569909/step Wall: 657.182, 0.00569909/step, 0.000759879 hours remaining, 245.054688 MB of memory in use. ENERGY: 110520 3253.8227 17434.3665 14607.1088 205.3365 -217704.2403 4926.5187 88.7230 0.0000 41706.5225 -135481.8416 239.6880 -177188.3641 -135186.3388 239.1364 -296.7773 -268.4559 748104.5024 4.9703 4.7081 PRESSURE: 110560 -599.565 30.3531 187.17 -0.66144 -671.532 -213.668 177.113 -235.087 -629.586 GPRESSURE: 110560 -545.972 156.895 178.395 -133.911 -655.53 -131.981 143.402 -399.223 -606.835 PRESSAVG: 110560 -42.9377 63.5949 0.637713 43.3892 -3.42953 35.4084 35.4543 -10.2717 20.8417 GPRESSAVG: 110560 -41.5959 71.3735 8.17275 39.2279 -3.90842 34.0829 39.1046 -14.9093 18.4551 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 110560 CPU: 657.409, 0.00568264/step Wall: 657.409, 0.00568264/step, 0.000694545 hours remaining, 245.054688 MB of memory in use. ENERGY: 110560 3309.5348 17329.8272 14638.1891 201.0991 -217340.0201 4811.2392 96.0119 0.0000 41492.1583 -135461.9606 238.4560 -176954.1189 -135180.4573 239.5080 -633.5613 -602.7790 749391.7581 -8.5085 -9.0164 PRESSURE: 110600 -379.569 -89.5466 -78.3256 -130.992 -181.304 -8.41975 -129.732 -5.1558 -311.199 GPRESSURE: 110600 -291.065 -80.6337 -89.2466 -171.836 -210.979 -28.5079 -16.6159 -88.0392 -276.092 PRESSAVG: 110600 9.7261 5.66556 66.0725 -30.0677 19.2609 -12.6758 26.0516 -14.6976 -21.774 GPRESSAVG: 110600 11.517 -2.22065 56.3984 -29.8431 18.5959 -13.5298 29.523 -21.7071 -24.1645 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 110600 CPU: 657.638, 0.0057338/step Wall: 657.638, 0.0057338/step, 0.000637089 hours remaining, 245.054688 MB of memory in use. ENERGY: 110600 3247.7788 17236.6660 14696.3215 216.9202 -217506.6208 4968.6900 91.3849 0.0000 41672.3148 -135376.5446 239.4914 -177048.8594 -135086.4860 239.5997 -290.6908 -259.3787 749785.7007 2.4043 1.9828 PRESSURE: 110640 -213.769 -49.7987 227.496 -79.5805 -45.0882 237.149 176.041 258.297 23.1509 GPRESSURE: 110640 -166.481 -115.482 166.334 -89.8333 -41.8011 271.876 174.642 245.309 54.1931 PRESSAVG: 110640 -5.0967 -90.8883 79.3621 -131.014 4.05564 -10.7719 27.7696 -4.69378 62.9133 GPRESSAVG: 110640 -6.25727 -72.2491 88.907 -148.215 6.65415 -7.54807 14.0248 -3.89971 60.5993 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 110640 CPU: 657.865, 0.00567243/step Wall: 657.865, 0.00567243/step, 0.000567243 hours remaining, 245.054688 MB of memory in use. ENERGY: 110640 3266.5368 17329.4397 14641.2022 200.5472 -217861.8667 5154.5840 92.3854 0.0000 41796.4768 -135380.6946 240.2049 -177177.1714 -135083.7961 239.7381 -78.5687 -51.3631 749837.6926 20.6241 20.3321 PRESSURE: 110680 260.47 -125.8 86.8954 -112.441 35.288 17.0859 19.775 28.6043 10.1908 GPRESSURE: 110680 282.668 -116.048 61.5131 -106.654 40.2492 4.11819 78.413 159.833 58.9483 PRESSAVG: 110680 72.9147 -148.561 72.8068 -162.573 -31.4193 106.242 14.1995 122.544 -31.5727 GPRESSAVG: 110680 70.138 -166.41 65.0461 -146.011 -39.7783 98.9618 20.3722 137.495 -19.8027 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 110680 CPU: 658.092, 0.00565672/step Wall: 658.092, 0.00565672/step, 0.00050282 hours remaining, 245.054688 MB of memory in use. ENERGY: 110680 3296.6567 17407.0211 14661.4617 184.5258 -217654.8119 5036.5194 93.2397 0.0000 41663.7058 -135311.6816 239.4419 -176975.3875 -135017.2126 239.7275 101.9829 127.2886 749792.6568 3.3075 3.5190 PRESSURE: 110720 130.65 -312.881 209.01 -223.312 150.314 45.3916 111.404 57.8553 325.871 GPRESSURE: 110720 144.281 -277.369 238.475 -234.778 220.646 48.0757 107.772 -46.9163 337.736 PRESSAVG: 110720 -69.0978 -178.64 97.4853 -121.916 -79.6998 17.5995 8.33795 31.814 -7.44511 GPRESSAVG: 110720 -67.4688 -164.15 97.5431 -132.291 -68.4355 20.5342 9.40094 25.8643 -20.9594 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 110720 CPU: 658.32, 0.00572321/step Wall: 658.32, 0.00572321/step, 0.000445138 hours remaining, 245.054688 MB of memory in use. ENERGY: 110720 3256.0891 17341.3784 14645.8552 206.7714 -217776.5367 5172.1453 97.6426 0.0000 41749.4850 -135307.1697 239.9349 -177056.6548 -135007.0170 239.6859 202.2781 234.2208 749100.6265 -52.0809 -52.2879 PRESSURE: 110760 -292.189 -210.523 313.205 -87.3966 -17.042 -121.308 245.674 -60.0977 -471.802 GPRESSURE: 110760 -265.321 -138.909 328.142 -104.81 -36.0213 -175.465 141.563 -157.091 -397.019 PRESSAVG: 110760 -35.7661 -196.746 198.062 -81.4781 56.4261 -86.7376 108.752 -51.9235 -19.2698 GPRESSAVG: 110760 -36.5715 -204.322 209.202 -80.7905 44.3449 -83.2998 103.819 -61.1664 -5.56836 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 110760 CPU: 658.55, 0.00573276/step Wall: 658.55, 0.00573276/step, 0.000382184 hours remaining, 245.054688 MB of memory in use. ENERGY: 110760 3345.8944 17390.9066 14700.9874 198.7898 -217363.6302 4946.6103 106.6464 0.0000 41373.0134 -135300.7819 237.7713 -176673.7953 -135012.6470 239.7353 -260.3445 -232.7870 749553.5754 0.4634 0.7350 PRESSURE: 110800 -497.826 -212.639 -66.3917 -136.074 -344.284 -123.451 3.46396 -15.3693 -372.988 GPRESSURE: 110800 -405.962 -214.79 -94.0176 -102.618 -330.115 -60.5112 -42.4811 82.8131 -392.163 PRESSAVG: 110800 37.5188 -260.208 47.1585 -153.241 34.2647 -67.7002 49.9906 11.17 -15.1533 GPRESSAVG: 110800 39.0544 -259.46 42.878 -147.473 40.4338 -73.778 53.9938 21.3041 -22.7698 TIMING: 110800 CPU: 658.78, 0.0057442/step Wall: 658.78, 0.0057442/step, 0.000319122 hours remaining, 245.054688 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: 110800 3318.9739 17381.3000 14607.4875 207.1411 -217924.4794 5244.2494 108.9817 0.0000 41789.7663 -135266.5795 240.1664 -177056.3458 -134975.3479 240.1400 -405.0328 -376.0798 749337.6699 18.8767 18.9061 PRESSURE: 110840 -385.479 -188.804 -91.9363 -141.63 -412.939 -39.2037 49.023 54.3824 -299.241 GPRESSURE: 110840 -350.722 -225.978 -67.6905 -166.197 -385.757 -191.507 68.2182 20.4624 -289.248 PRESSAVG: 110840 -68.0972 -92.6943 -65.8857 -35.6324 118.58 -129.199 50.8646 -17.066 42.9841 GPRESSAVG: 110840 -64.8551 -100.273 -73.116 -38.2283 117.126 -125.63 51.5802 -20.2353 41.7418 TIMING: 110840 CPU: 659.01, 0.00576194/step Wall: 659.01, 0.00576194/step, 0.000256086 hours remaining, 245.054688 MB of memory in use. ENERGY: 110840 3284.3822 17414.1232 14640.8538 225.2400 -217816.5786 5019.0674 105.4159 0.0000 41932.0114 -135195.4848 240.9838 -177127.4962 -134905.9581 240.5501 -365.8862 -341.9092 749584.6023 31.1555 31.3376 PRESSURE: 110880 -426.39 -79.5185 -94.158 -62.2674 -17.7417 -232.469 -8.36758 -227.02 -185.865 GPRESSURE: 110880 -407.206 -64.0255 -43.1661 -21.4643 60.7116 -208.742 -6.36124 -224.136 -191.563 PRESSAVG: 110880 -6.47517 -180.71 -159.318 -153.457 -6.50168 -161.384 -39.7052 -107.962 -32.0122 GPRESSAVG: 110880 -12.6514 -173.924 -151.419 -147.874 -1.9447 -160.501 -40.6406 -106.837 -30.8274 TIMING: 110880 CPU: 659.236, 0.00564767/step Wall: 659.236, 0.00564767/step, 0.000188256 hours remaining, 245.054688 MB of memory in use. ENERGY: 110880 3263.1692 17321.2775 14604.0783 197.8445 -217623.2034 4954.7990 102.8025 0.0000 41953.8577 -135225.3747 241.1094 -177179.2324 -134932.0706 240.1747 -209.9989 -179.3524 749046.8126 -14.9963 -15.1412 PRESSURE: 110920 -85.0031 -81.0674 -120.69 -85.4518 -114.89 370.526 -130.985 301.976 186.54 GPRESSURE: 110920 -118.776 -169.812 -62.7213 -124.749 -17.9941 269.579 -156.079 221.722 213.98 PRESSAVG: 110920 -66.1873 -53.8681 -46.4764 -44.2599 107.772 57.4824 -11.9541 20.2448 39.0712 GPRESSAVG: 110920 -65.2173 -56.7364 -48.8337 -46.8398 103.441 56.6755 -16.4849 17.7092 43.6557 TIMING: 110920 CPU: 659.464, 0.0057034/step Wall: 659.464, 0.00570339/step, 0.000126742 hours remaining, 245.054688 MB of memory in use. ENERGY: 110920 3263.6888 17326.9578 14701.0411 200.6475 -217863.6194 5151.9715 103.2111 0.0000 41879.6985 -135236.4029 240.6832 -177116.1015 -134944.5325 240.1449 -4.4509 25.7368 749168.7836 26.8854 27.2931 PRESSURE: 110960 171.785 -155.531 214.276 -153.527 160.184 -55.4324 102.976 -133.808 -116.463 GPRESSURE: 110960 280.932 -128.113 197.293 -74.5174 143.749 -65.9787 91.521 -99.1054 -131.422 PRESSAVG: 110960 57.7623 -146.894 -60.2952 -150.305 -40.8215 73.5523 -117.034 0.642209 13.5194 GPRESSAVG: 110960 55.8536 -141.799 -54.9994 -146.621 -36.6207 74.6325 -113.146 3.71817 10.279 TIMING: 110960 CPU: 659.692, 0.00568611/step Wall: 659.692, 0.00568611/step, 6.3179e-05 hours remaining, 245.054688 MB of memory in use. ENERGY: 110960 3227.9817 17401.3426 14670.3891 192.8483 -217683.7763 5225.6679 101.0024 0.0000 41703.7667 -135160.7775 239.6721 -176864.5442 -134870.1700 239.9646 71.8354 97.7528 748740.1623 10.1534 9.8373 PRESSURE: 111000 152.866 102.885 167.869 94.6494 120.525 6.41634 37.4712 -75.1404 -145.259 GPRESSURE: 111000 116.44 70.2772 122.99 -19.5786 217.575 -51.4192 81.3089 -51.414 -119.408 PRESSAVG: 111000 -64.4112 -98.8964 99.1613 -104.005 62.5473 70.9189 -22.5572 -16.8572 21.1708 GPRESSAVG: 111000 -57.6843 -101.106 87.6216 -112.138 60.5688 67.5599 -12.8912 -7.21305 18.545 TIMING: 111000 CPU: 659.92, 0.00571702/step Wall: 659.92, 0.00571701/step, 0 hours remaining, 245.054688 MB of memory in use. ENERGY: 111000 3230.8446 17404.5568 14627.1076 194.6035 -217932.0036 5270.2131 103.4086 0.0000 41985.5894 -135115.6800 241.2918 -177101.2694 -134824.2213 240.4687 42.7107 71.5360 748769.8728 6.4356 7.1431 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 111000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 111000 WRITING COORDINATES TO RESTART FILE AT STEP 111000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 111000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 244 TCL: Setting parameter langevinpistontemp to 244 TCL: Running for 600 steps PRESSURE: 111000 154.302 102.622 168.997 94.3871 118.675 4.92749 38.5999 -76.6292 -146.725 GPRESSURE: 111000 116.563 70.2677 122.666 -19.5879 217.054 -51.6143 80.9839 -51.6091 -119.128 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 111000 3230.8446 17404.5568 14627.1076 194.6035 -217932.0048 5270.2131 103.4086 0.0000 41984.5370 -135116.7336 241.2857 -177101.2706 -134826.5942 241.2857 42.0839 71.4962 748769.8728 42.0839 71.4962 PRESSURE: 111040 -19.5128 -220.281 36.3614 -211.211 -143.455 -116.688 -108.458 -177.868 90.972 GPRESSURE: 111040 26.2991 -260.944 19.7013 -106.412 -134.424 -216.207 -17.1129 -193.624 114.909 PRESSAVG: 111040 112.55 -130.516 110.294 -126.039 -41.2356 73.0237 -28.087 -2.70455 -13.2124 GPRESSAVG: 111040 109.451 -123.067 117.734 -124.482 -44.9463 81.2141 -29.8914 -22.1211 -8.20589 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111040 CPU: 660.622, 0.00570257/step Wall: 660.622, 0.00570256/step, 0.000887065 hours remaining, 245.179688 MB of memory in use. ENERGY: 111040 3269.7387 17371.9780 14621.5823 210.1268 -217504.3683 4967.7117 107.1342 0.0000 41877.4113 -135078.6853 240.6701 -176956.0967 -134789.2332 240.1839 -23.9987 2.2613 749707.0430 19.3673 18.7664 PRESSURE: 111080 188.502 -108.731 270.522 -111.736 -98.4682 91.0811 125.752 84.0769 -80.8446 GPRESSURE: 111080 211.116 -178.447 283.148 -72.2915 -72.8926 194.687 -1.28947 -76.3996 -28.3171 PRESSAVG: 111080 -1.13812 -36.1197 157.524 -37.0724 -38.805 12.2977 3.75483 -21.4174 57.9928 GPRESSAVG: 111080 3.18034 -55.3337 144.002 -25.239 -38.8139 9.82869 -2.83635 -17.9234 54.3902 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111080 CPU: 660.849, 0.00567719/step Wall: 660.849, 0.00567719/step, 0.000820039 hours remaining, 245.179688 MB of memory in use. ENERGY: 111080 3261.8867 17434.6395 14657.4558 191.1791 -218051.3877 5487.8227 105.6370 0.0000 41841.6196 -135071.1473 240.4644 -176912.7668 -134782.3859 240.6263 3.0630 36.6353 748248.9598 6.0165 6.2522 PRESSURE: 111120 -129.727 -76.9001 -76.2253 -58.4843 30.4755 -24.5324 -155.72 55.6741 -16.2995 GPRESSURE: 111120 -162.223 19.1023 0.198899 -38.7643 72.5391 -121.619 -119.388 63.6045 60.2246 PRESSAVG: 111120 16.0555 -25.9225 61.3153 -16.046 -6.67028 -87.0411 -59.9855 -54.2395 25.4161 GPRESSAVG: 111120 10.5789 -19.3417 73.1832 -21.4619 -1.12487 -94.0302 -60.4292 -41.8069 24.6057 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111120 CPU: 661.077, 0.00569956/step Wall: 661.077, 0.00569955/step, 0.00075994 hours remaining, 245.179688 MB of memory in use. ENERGY: 111120 3276.6435 17377.0258 14572.3353 197.1418 -217611.3699 5236.6919 99.2561 0.0000 41758.9282 -135093.3474 239.9891 -176852.2756 -134798.6850 240.4541 -38.5168 -9.8198 749443.1566 11.6005 11.3532 PRESSURE: 111160 -121.067 -128.654 -55.8968 -36.729 6.47913 -159.877 -107.18 -51.7152 -172.055 GPRESSURE: 111160 -10.9455 -170.431 46.9726 -55.0481 -53.7712 -147.049 -130.006 -113.638 -138.61 PRESSAVG: 111160 -7.50742 -82.7369 -100.395 -29.6379 63.4828 -60.6626 -160.884 24.8676 12.5719 GPRESSAVG: 111160 -3.58366 -73.5849 -106.205 -37.9857 56.2362 -53.3127 -163.775 15.1067 16.7092 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111160 CPU: 661.308, 0.00576681/step Wall: 661.308, 0.00576682/step, 0.000704833 hours remaining, 245.179688 MB of memory in use. ENERGY: 111160 3280.8871 17358.2606 14624.8379 202.5860 -217454.2953 5061.6375 95.4371 0.0000 41715.8617 -135114.7873 239.7416 -176830.6490 -134812.8101 239.9725 -95.5479 -67.7755 750142.9571 22.8491 23.1206 PRESSURE: 111200 -280.39 -65.5418 -125.475 62.2044 -14.6789 55.3699 -100.993 164.879 -97.6904 GPRESSURE: 111200 -287.849 -165.995 -120.368 136.331 -14.7754 117.181 -89.5551 18.1654 -8.04471 PRESSAVG: 111200 -79.5098 -38.4213 -50.0692 81.9498 146.679 -13.3274 -63.4488 107.482 9.88584 GPRESSAVG: 111200 -82.1476 -47.0599 -33.6934 90.0381 153.143 -8.6624 -68.9292 99.3239 6.1943 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111200 CPU: 661.534, 0.00564406/step Wall: 661.534, 0.00564406/step, 0.000627118 hours remaining, 245.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 111200 3236.1806 17374.6151 14605.0254 187.5358 -217464.2275 5097.9697 98.6429 0.0000 41723.5891 -135140.6688 239.7860 -176864.2579 -134852.0313 239.3081 -130.9198 -103.5565 749366.6432 25.6850 25.7298 PRESSURE: 111240 110.639 -210 8.49436 -110.575 146.908 -136.859 54.8654 -61.9632 37.2946 GPRESSURE: 111240 102.426 -252.37 -18.5274 13.5667 196.874 -58.9169 106.813 -15.0141 86.2317 PRESSAVG: 111240 -47.4416 -151.223 -93.5144 -42.1311 4.15993 -8.46344 -52.0831 78.0055 6.6206 GPRESSAVG: 111240 -46.1353 -153.569 -104.41 -42.836 2.52621 -19.1663 -49.1458 89.9522 7.97275 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111240 CPU: 661.762, 0.00569885/step Wall: 661.762, 0.00569885/step, 0.000569885 hours remaining, 245.179688 MB of memory in use. ENERGY: 111240 3313.4441 17263.4082 14672.0528 177.8638 -217508.3515 5177.6645 100.0912 0.0000 41713.9867 -135089.8402 239.7309 -176803.8269 -134806.5196 239.8325 98.2808 128.5105 748618.8959 -12.2204 -11.8788 PRESSURE: 111280 77.1203 48.5025 -78.2946 97.9031 -54.7981 106.12 -41.5767 148.886 322.931 GPRESSURE: 111280 42.2749 37.5594 -25.7143 55.0935 14.4832 142.211 -64.7956 115.03 376.022 PRESSAVG: 111280 5.66392 -111.555 -32.863 -35.1121 5.95887 -38.3867 21.0633 14.3022 19.2711 GPRESSAVG: 111280 5.87211 -107.925 -36.0396 -40.1791 6.11802 -27.6226 24.5853 4.69971 18.8039 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111280 CPU: 661.989, 0.00568333/step Wall: 661.989, 0.00568333/step, 0.000505185 hours remaining, 245.179688 MB of memory in use. ENERGY: 111280 3219.6708 17400.8581 14609.7470 196.5585 -217240.7693 5055.3935 99.5447 0.0000 41700.8938 -134958.1029 239.6556 -176658.9967 -134664.7855 240.5403 115.0843 144.2601 748833.7814 10.2980 10.2647 PRESSURE: 111320 -297.014 -270.609 94.7605 -274.501 2.46465 -92.9842 117.752 -77.5173 138.863 GPRESSURE: 111320 -253.26 -235.071 8.67481 -232.803 48.5946 -54.3224 104.612 -188.069 134.846 PRESSAVG: 111320 -104.987 -125.473 -135.155 -98.5634 98.285 -8.44142 -107.014 36.7302 28.2938 GPRESSAVG: 111320 -104.296 -114.966 -131.616 -97.0384 95.5718 -15.5628 -102.758 40.5394 31.3146 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111320 CPU: 662.216, 0.00568878/step Wall: 662.216, 0.00568878/step, 0.000442461 hours remaining, 245.179688 MB of memory in use. ENERGY: 111320 3280.0363 17405.0075 14612.6474 206.7413 -217214.0076 4918.7216 107.3873 0.0000 41818.0782 -134865.3879 240.3291 -176683.4662 -134574.3016 239.9954 -51.8954 -23.2733 748845.2644 7.1974 7.5300 PRESSURE: 111360 120.742 -15.3118 163.687 -51.4009 100.891 56.0925 119.705 35.8991 160.301 GPRESSURE: 111360 98.4426 45.8354 199.648 -86.8374 142.906 -34.8702 70.941 0.296952 209.225 PRESSAVG: 111360 32.8763 -27.1939 52.5325 -52.724 62.7234 -31.1591 34.4619 -39.0402 32.0663 GPRESSAVG: 111360 32.8186 -30.2087 52.4978 -58.0342 61.9624 -32.5145 33.2205 -38.2603 33.8727 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111360 CPU: 662.446, 0.00574161/step Wall: 662.446, 0.00574161/step, 0.000382774 hours remaining, 245.179688 MB of memory in use. ENERGY: 111360 3232.7435 17392.6631 14645.4191 215.7677 -217164.1586 4875.7844 105.6935 0.0000 41977.9731 -134718.1142 241.2480 -176696.0873 -134422.4991 240.6322 127.3114 150.1913 747126.9670 42.5553 42.8845 PRESSURE: 111400 28.847 17.1156 8.12314 -18.7871 76.5598 -70.7758 -97.0981 -84.7467 -285.568 GPRESSURE: 111400 36.2116 125.442 72.189 -7.19241 82.4476 -89.2966 -127.984 -118.805 -207.214 PRESSAVG: 111400 -0.154011 -73.6153 95.285 -111.772 -3.49608 -40.7566 21.4844 -72.6688 20.2082 GPRESSAVG: 111400 -0.516209 -76.8776 88.5049 -106.958 -2.49432 -37.9639 29.0034 -76.3116 20.6407 TIMING: 111400 CPU: 662.675, 0.00572281/step Wall: 662.675, 0.00572281/step, 0.000317934 hours remaining, 245.179688 MB of memory in use. ENERGY: 111400 3306.8113 17363.6668 14658.8294 200.6089 -217043.9887 4750.1559 106.8180 0.0000 41894.1025 -134762.9959 240.7660 -176657.0984 -134463.9394 240.7040 -60.0536 -29.5184 747948.3031 5.5194 5.8767 PRESSURE: 111440 -44.9717 -41.7597 -25.9176 -38.8001 76.5118 14.6283 -103.899 75.3438 150.169 GPRESSURE: 111440 31.5829 -29.8599 -44.593 -89.1964 138.223 10.7513 -75.0109 -45.4076 96.6174 PRESSAVG: 111440 -22.7015 -80.8014 3.96598 -99.5962 -19.8046 -5.48126 -77.1895 16.2435 61.0404 GPRESSAVG: 111440 -14.9593 -78.4122 9.57749 -89.5687 -22.3236 -2.7221 -81.5705 25.3558 57.3662 TIMING: 111440 CPU: 662.903, 0.00570976/step Wall: 662.903, 0.00570976/step, 0.000253767 hours remaining, 245.179688 MB of memory in use. ENERGY: 111440 3320.2414 17349.5817 14625.4799 204.9642 -217260.0131 4986.2743 92.7780 0.0000 41900.6950 -134779.9986 240.8039 -176680.6936 -134485.1754 240.9218 60.5696 88.8078 747980.1383 6.1781 6.6944 PRESSURE: 111480 125.903 -142.717 254.464 -141.559 -173.509 -77.6911 178.714 45.1693 -365.799 GPRESSURE: 111480 143 -111.87 263.886 -97.7884 -148.397 -86.7564 169.535 87.7669 -329.164 PRESSAVG: 111480 -44.0137 -19.6704 72.0525 -9.05194 -59.1279 -56.2009 -14.0197 35.7334 20.0794 GPRESSAVG: 111480 -51.8691 -15.143 72.9689 -19.3334 -51.234 -58.5054 -20.4273 33.7367 18.3577 TIMING: 111480 CPU: 663.131, 0.00570095/step Wall: 663.131, 0.00570095/step, 0.000190032 hours remaining, 245.179688 MB of memory in use. ENERGY: 111480 3360.2041 17402.1419 14656.2437 197.3131 -216918.7708 4694.8741 97.4445 0.0000 41748.0285 -134762.5210 239.9265 -176510.5495 -134465.7682 240.9433 -137.8018 -111.5203 748658.7325 -27.6874 -28.2485 PRESSURE: 111520 67.1955 -11.3828 -73.1001 -47.5817 288.582 -69.4901 -88.2173 -1.20495 335.922 GPRESSURE: 111520 108.449 1.3501 -95.5352 -46.6939 333.758 -121.776 -65.1946 -16.2651 341.517 PRESSAVG: 111520 30.2006 -20.0679 14.8619 -29.7902 35.4241 -63.7687 -36.3168 33.2669 -42.7486 GPRESSAVG: 111520 34.8378 -27.6838 15.13 -25.6603 29.8864 -65.1053 -39.6412 30.1608 -41.2219 TIMING: 111520 CPU: 663.36, 0.00572433/step Wall: 663.36, 0.00572433/step, 0.000127207 hours remaining, 245.179688 MB of memory in use. ENERGY: 111520 3230.2178 17381.1266 14639.9532 211.3357 -217374.0766 5108.9994 95.7135 0.0000 41961.8392 -134744.8912 241.1553 -176706.7304 -134450.3355 240.6774 230.5667 261.2412 747220.8051 7.6254 7.8341 PRESSURE: 111560 64.734 -108.296 -199.235 -177.737 47.5345 -96.325 -108.165 -32.4063 -311.92 GPRESSURE: 111560 -53.7881 -100.859 -154.67 -57.2161 179.104 -95.8102 -121.935 -52.2854 -234.224 PRESSAVG: 111560 -100.321 -13.4409 -98.37 -70.9051 65.4842 -54.7122 -64.9383 20.466 47.9259 GPRESSAVG: 111560 -110.762 -11.0168 -104.107 -72.3829 72.3666 -52.6852 -56.9273 21.4472 50.5033 TIMING: 111560 CPU: 663.59, 0.00573158/step Wall: 663.59, 0.00573158/step, 6.36843e-05 hours remaining, 245.179688 MB of memory in use. ENERGY: 111560 3375.7269 17447.0744 14638.4301 204.1605 -217260.0986 4943.0462 98.8666 0.0000 41849.2980 -134703.4960 240.5085 -176552.7940 -134418.6785 241.2539 -66.5505 -36.3026 747402.3854 4.3630 4.0358 PRESSURE: 111600 -133.349 117.244 39.8525 97.2526 -110.644 34.0872 140.59 7.44161 238.422 GPRESSURE: 111600 -36.8505 158.603 12.418 -69.906 -84.6328 -10.1774 133.741 -11.5847 202.889 PRESSAVG: 111600 -26.5481 18.2497 -110.719 -32.4154 35.2298 76.1745 0.260644 93.3767 -22.4632 GPRESSAVG: 111600 -17.6462 21.8164 -102.959 -34.5487 32.8499 70.6167 -5.84908 93.3513 -27.9887 TIMING: 111600 CPU: 663.818, 0.00569711/step Wall: 663.818, 0.00569711/step, 0 hours remaining, 245.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 111600 3264.0466 17397.0229 14660.2593 199.4959 -217219.1075 4990.7455 100.8395 0.0000 41950.6909 -134656.0069 241.0912 -176606.6977 -134357.9357 241.4861 -1.8570 27.1354 748172.9273 -4.5938 -4.2617 TCL: Setting parameter langevintemp to 245 TCL: Setting parameter langevinpistontemp to 245 TCL: Running for 600 steps PRESSURE: 111600 -130.286 118.8 40.7191 98.808 -110.901 34.7701 141.457 8.12439 235.534 GPRESSURE: 111600 -36.5391 159.144 12.2559 -69.3659 -84.1487 -10.424 133.579 -11.8313 202.726 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 111600 3264.0466 17397.0229 14660.2593 199.4959 -217219.1069 4990.7456 100.8395 0.0000 41949.6293 -134657.0679 241.0851 -176606.6971 -134364.5504 241.0851 -1.8842 27.3460 748172.9273 -1.8842 27.3460 PRESSURE: 111640 45.4351 -96.4994 -195.63 -79.4419 -294.706 130.396 -108.365 56.6916 -260.595 GPRESSURE: 111640 24.6474 -143.526 -215.024 -64.5557 -186.465 86.1883 -87.0141 183.428 -245.242 PRESSAVG: 111640 -6.2082 -49.7539 -129.89 -50.0046 39.9237 109.867 -36.7211 47.1709 21.6654 GPRESSAVG: 111640 -5.3301 -53.4238 -133.093 -56.4183 31.5262 110.784 -27.7685 58.9686 29.1407 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111640 CPU: 664.055, 0.00563515/step Wall: 664.055, 0.00563515/step, 0.000876579 hours remaining, 245.179688 MB of memory in use. ENERGY: 111640 3320.2537 17309.6627 14618.8198 189.1712 -216817.3949 4735.4645 100.0012 0.0000 41900.0496 -134643.9720 240.8002 -176544.0216 -134342.7510 241.0447 -169.9554 -135.6866 749002.0257 18.4603 18.4456 PRESSURE: 111680 -59.7383 -108.566 -104.043 -68.5366 225.692 9.98475 -69.1802 -57.9274 208.175 GPRESSURE: 111680 36.1755 -110.574 -150.545 -47.2945 182.648 -2.88096 -78.3105 -9.32801 233.426 PRESSAVG: 111680 -9.76031 -71.508 -166.319 -40.7222 15.8773 42.0761 -97.181 -23.0386 5.56112 GPRESSAVG: 111680 -11.8093 -70.5676 -168.38 -33.6209 24.4019 41.4519 -103.013 -22.9209 -1.26104 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111680 CPU: 664.283, 0.0056884/step Wall: 664.283, 0.00568839/step, 0.000821657 hours remaining, 245.179688 MB of memory in use. ENERGY: 111680 3264.2026 17453.3152 14608.1706 202.9761 -217304.4125 5002.6580 92.8913 0.0000 42123.2281 -134556.9705 242.0828 -176680.1986 -134263.0509 241.4323 124.7096 150.7498 748430.0111 3.8927 3.7772 PRESSURE: 111720 85.3875 -170.887 -108.884 -99.4274 28.0226 -54.4566 -150.656 -76.0196 -202.742 GPRESSURE: 111720 42.8544 -106.809 -147.158 -56.5082 131.493 3.72705 -99.2151 -46.1473 -167.521 PRESSAVG: 111720 -38.384 -71.7228 -52.1725 -15.8074 14.0508 86.8444 -61.3385 37.2845 57.4891 GPRESSAVG: 111720 -32.4474 -66.5969 -43.5833 -11.9852 10.6046 83.952 -59.0489 28.3767 55.4972 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111720 CPU: 664.511, 0.00568875/step Wall: 664.511, 0.00568876/step, 0.000758501 hours remaining, 245.179688 MB of memory in use. ENERGY: 111720 3295.5603 17351.1921 14603.8800 187.3937 -217029.3825 4917.1669 93.7896 0.0000 42105.8267 -134474.5733 241.9828 -176580.4000 -134186.2472 242.1598 -29.7772 2.2754 748845.9944 11.0520 11.2181 PRESSURE: 111760 -109.585 4.35928 115.52 20.9604 88.7488 177.903 64.2131 183.631 270.708 GPRESSURE: 111760 -6.09186 61.3594 174.535 -22.4808 60.9197 191.872 1.74613 126.795 272.537 PRESSAVG: 111760 -1.66988 -131.376 40.1792 -80.2457 39.1033 25.9996 -2.4431 20.9624 -32.4137 GPRESSAVG: 111760 -4.16858 -138.564 32.0364 -74.647 41.5443 34.8283 -4.37649 26.2507 -33.9727 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111760 CPU: 664.738, 0.00569912/step Wall: 664.738, 0.00569912/step, 0.000696559 hours remaining, 245.179688 MB of memory in use. ENERGY: 111760 3317.2651 17421.0694 14654.6666 218.3037 -217060.3709 5065.4581 104.9739 0.0000 41942.0147 -134336.6194 241.0413 -176278.6341 -134039.8562 241.6176 83.2905 109.1216 748491.2147 1.6732 1.1343 PRESSURE: 111800 -119.475 -39.816 -31.2754 -58.746 -53.1929 23.8758 -89.6265 112.916 47.3479 GPRESSURE: 111800 -58.7571 -0.367605 -57.8474 -58.9803 29.7247 49.5308 21.5088 75.8804 -1.19932 PRESSAVG: 111800 -64.6776 -65.2886 -16.3727 -71.4175 54.1556 19.1451 -71.4901 58.6343 46.542 GPRESSAVG: 111800 -61.7477 -65.5427 -21.118 -77.503 48.5341 13.2288 -71.1816 54.6979 50.3975 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111800 CPU: 664.967, 0.00571775/step Wall: 664.967, 0.00571775/step, 0.000635305 hours remaining, 245.179688 MB of memory in use. ENERGY: 111800 3326.3656 17462.3897 14650.9063 201.7421 -217348.6319 5020.1793 109.2982 0.0000 42267.5850 -134310.1658 242.9124 -176577.7508 -134014.2417 242.0928 -41.7733 -10.0772 748805.0633 12.0067 12.3946 PRESSURE: 111840 55.4555 157.788 219.789 88.6514 430.737 -194.951 203.028 -132.059 13.387 GPRESSURE: 111840 102.32 166.688 197.058 4.66691 440.249 -118.237 195.781 -179.93 52.2328 PRESSAVG: 111840 -104.142 47.4075 2.76798 2.48325 78.0689 -90.6924 -43.5495 -5.15043 -15.5403 GPRESSAVG: 111840 -110.212 36.5659 12.157 3.33887 89.4519 -90.8564 -45.8104 -5.91831 -20.0699 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111840 CPU: 665.195, 0.00570298/step Wall: 665.195, 0.00570298/step, 0.000570298 hours remaining, 245.179688 MB of memory in use. ENERGY: 111840 3246.5550 17454.2153 14651.5334 193.2068 -216983.0298 4940.1967 99.4674 0.0000 42090.6601 -134307.1951 241.8956 -176397.8552 -134007.4051 242.6617 166.5265 198.2671 748674.0211 -13.8712 -13.6099 PRESSURE: 111880 164.215 -68.0421 -14.0114 -144.288 85.1331 163.983 -35.3617 227.42 355.571 GPRESSURE: 111880 133.115 5.71013 -30.1298 -78.0922 173.03 176.504 61.2727 192.434 372.521 PRESSAVG: 111880 -159.184 86.0891 21.8432 7.22857 147.917 17.383 3.17163 74.263 -40.8803 GPRESSAVG: 111880 -162.658 108.193 16.5857 0.472652 143.597 22.7238 2.12626 64.0228 -31.8411 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111880 CPU: 665.424, 0.00570552/step Wall: 665.424, 0.00570552/step, 0.000507157 hours remaining, 245.179688 MB of memory in use. ENERGY: 111880 3329.9899 17400.3156 14643.6234 201.5695 -217338.7976 5129.8382 96.8614 0.0000 42315.3831 -134221.2166 243.1871 -176536.5997 -133917.4567 242.5611 201.6395 226.2222 747490.5548 -17.3823 -16.9673 PRESSURE: 111920 -221.583 143.345 -68.3207 101.225 -92.1204 -168.377 -36.6346 -104.468 451.263 GPRESSURE: 111920 -149.378 50.4036 -38.4446 94.1418 -108.376 -182.314 58.0173 -56.4495 491.62 PRESSAVG: 111920 -115.346 81.3497 -75.7409 17.9862 54.6105 40.9072 -70.4886 104.803 47.1441 GPRESSAVG: 111920 -113.374 69.7318 -72.7143 18.3936 55.0425 38.2835 -61.4294 113.268 44.6617 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111920 CPU: 665.652, 0.00569987/step Wall: 665.652, 0.00569987/step, 0.000443323 hours remaining, 245.179688 MB of memory in use. ENERGY: 111920 3341.4451 17555.0400 14630.0114 194.9696 -217136.6078 5030.6617 93.5847 0.0000 42115.8883 -134175.0070 242.0406 -176290.8953 -133886.1324 242.8625 45.8531 77.9552 748511.7741 -4.5305 -4.5568 PRESSURE: 111960 25.982 -195.952 38.9697 -157.011 38.4412 116.674 46.1539 161.682 -55.6589 GPRESSURE: 111960 29.153 -101.262 5.56989 -106.107 158.224 76.9635 2.88612 118.612 -85.3449 PRESSAVG: 111960 -65.1677 -115.921 18.0609 -116.393 107.134 -10.526 36.0563 50.2099 -26.7848 GPRESSAVG: 111960 -61.231 -113.717 19.5644 -109.188 107.986 -13.2112 25.0612 53.2305 -31.5954 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111960 CPU: 665.881, 0.00572801/step Wall: 665.881, 0.00572801/step, 0.000381867 hours remaining, 245.179688 MB of memory in use. ENERGY: 111960 3268.5087 17588.7563 14570.8466 201.4438 -217316.5506 5046.3208 99.3570 0.0000 42416.8313 -134124.4861 243.7701 -176541.3174 -133830.8566 242.9131 2.9215 34.0107 749399.5678 5.0605 5.0531 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 112000 WRITING COORDINATES TO RESTART FILE AT STEP 112000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 112000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 112000 -130.871 -51.7539 23.9063 8.95926 -18.1822 92.013 28.5158 141.714 -172.423 GPRESSURE: 112000 -140.479 -115.308 5.78007 -58.6899 2.5382 119.902 -28.276 34.5362 -104.042 PRESSAVG: 112000 -135.549 -101.433 -111.339 -41.9175 141.41 59.1126 -99.8283 99.5612 14.5565 GPRESSAVG: 112000 -142.103 -102.972 -111.598 -48.1408 140.147 63.9141 -92.8153 98.2444 21.1866 TIMING: 112000 CPU: 666.153, 0.00681656/step Wall: 666.153, 0.00681656/step, 0.000378698 hours remaining, 245.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 112000 3306.7440 17469.4339 14661.2712 219.5300 -217099.3219 4971.2671 102.1735 0.0000 42341.7270 -134027.1751 243.3385 -176368.9021 -133718.8857 242.6325 -107.1586 -80.6609 749192.9436 6.8058 6.4103 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 112000 PRESSURE: 112040 -74.8689 -33.9602 -184.769 22.3043 -307.223 27.5548 -177.454 43.8224 -530.258 GPRESSURE: 112040 -26.8318 -6.57738 -226.686 147.597 -246.999 75.9389 -75.1728 10.4531 -547.661 PRESSAVG: 112040 -84.9684 -96.7405 18.9005 -38.2865 162.335 39.102 30.0138 56.5448 34.177 GPRESSAVG: 112040 -80.5511 -91.3536 16.1986 -35.0494 162.619 36.3726 23.1503 51.9487 30.478 TIMING: 112040 CPU: 666.384, 0.0057756/step Wall: 666.384, 0.0057756/step, 0.000256693 hours remaining, 245.179688 MB of memory in use. ENERGY: 112040 3356.5445 17425.4019 14604.4331 210.3981 -216417.2728 4593.4085 99.7807 0.0000 42116.6113 -134010.6948 242.0447 -176127.3061 -133714.4202 242.9012 -304.1169 -273.8306 748858.1031 37.1813 37.5154 PRESSURE: 112080 -298.079 -114.663 -102.249 -74.9942 -157.497 -38.3164 -65.2949 -84.9661 -53.8261 GPRESSURE: 112080 -207.948 -140.255 -36.1001 -120.869 -159.459 -35.2211 -126.173 -125.045 -57.8296 PRESSAVG: 112080 -32.7916 -82.1068 -125.849 -37.7591 -73.0368 69.5675 -102.518 57.9078 19.092 GPRESSAVG: 112080 -40.6848 -92.7969 -127.669 -36.0361 -71.0488 67.9038 -92.6541 58.4817 25.8373 TIMING: 112080 CPU: 666.613, 0.00571599/step Wall: 666.613, 0.00571599/step, 0.000190533 hours remaining, 245.179688 MB of memory in use. ENERGY: 112080 3311.1808 17637.2714 14605.6954 196.7568 -216891.9483 4781.8908 101.4230 0.0000 42229.3764 -134028.3537 242.6928 -176257.7302 -133733.8941 242.7161 -169.8008 -141.7456 748211.2309 -28.9121 -28.6321 LDB: ============= START OF LOAD BALANCING ============== 679.284 LDB: ============== END OF LOAD BALANCING =============== 679.284 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 679.286 PRESSURE: 112120 -218.495 22.8458 -92.924 50.697 -35.5484 32.8433 -74.4524 -21.7751 -211.542 GPRESSURE: 112120 -154.007 61.3874 -81.3382 78.806 -23.9779 23.3909 -100.143 -109.17 -191.485 PRESSAVG: 112120 -21.0864 -118.36 -23.7199 -76.8981 -59.8616 22.2309 -0.324413 -28.3557 24.4246 GPRESSAVG: 112120 -7.61571 -108.004 -21.752 -78.6335 -65.3099 24.1785 -7.72436 -22.1313 16.9104 TIMING: 112120 CPU: 666.845, 0.00579193/step Wall: 666.845, 0.00579193/step, 0.00012871 hours remaining, 244.937500 MB of memory in use. ENERGY: 112120 3267.0345 17485.5005 14637.9227 208.3852 -216903.3195 5018.4646 97.8869 0.0000 42219.8393 -133968.2858 242.6380 -176188.1251 -133665.4707 242.8785 -155.1952 -123.1566 748729.8213 -18.8411 -18.6718 PRESSURE: 112160 -39.8725 -142.471 -189.39 -141.643 -90.186 -144.448 -196.828 -229.738 -37.0785 GPRESSURE: 112160 -20.6097 -40.8592 -191.421 -127.835 -86.4449 -169.298 -120.772 -117.375 24.6033 PRESSAVG: 112160 -149.274 -52.8983 5.09248 -36.6384 50.362 28.3808 8.06536 -25.7684 -32.5785 GPRESSAVG: 112160 -153.3 -52.9581 9.23921 -34.1756 51.7282 22.6865 12.568 -20.3417 -30.3251 TIMING: 112160 CPU: 667.074, 0.00572493/step Wall: 667.074, 0.00572493/step, 6.36103e-05 hours remaining, 244.937500 MB of memory in use. ENERGY: 112160 3300.8437 17506.7840 14681.7408 206.5361 -216634.1569 4838.6566 99.4288 0.0000 42079.5697 -133920.5971 241.8319 -176000.1669 -133628.8376 242.7085 -55.7124 -27.4838 748849.6640 -43.8301 -43.9655 PRESSURE: 112200 38.0331 -166.554 223.425 -182.786 162.46 96.3314 181.231 -46.6608 -289.518 GPRESSURE: 112200 44.3528 -192.103 157.904 -176.824 191.183 73.3003 155.552 -176.897 -239.372 PRESSAVG: 112200 34.753 24.6994 45.887 11.2409 -18.2389 71.1856 18.6978 -60.3059 53.4383 GPRESSAVG: 112200 34.5453 23.8556 44.5104 7.97924 -19.152 70.5824 11.4253 -70.1254 54.3123 TIMING: 112200 CPU: 667.299, 0.00564427/step Wall: 667.299, 0.00564427/step, 0 hours remaining, 245.132812 MB of memory in use. ENERGY: 112200 3368.6465 17573.6844 14643.2007 205.2323 -216975.6487 4952.4887 103.0139 0.0000 42241.1930 -133888.1892 242.7607 -176129.3822 -133589.8637 242.5622 -29.6749 -1.2790 747663.6482 23.3174 23.2352 TCL: Setting parameter langevintemp to 246 TCL: Setting parameter langevinpistontemp to 246 TCL: Running for 600 steps PRESSURE: 112200 37.6289 -168.047 221.426 -184.278 162.647 98.2179 179.232 -44.7743 -289.372 GPRESSURE: 112200 44.609 -191.636 158.265 -176.357 191.941 73.1324 155.913 -177.065 -239.523 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 112200 3368.6465 17573.6844 14643.2007 205.2323 -216975.6476 4952.4886 103.0139 0.0000 42240.1132 -133889.2680 242.7545 -176129.3812 -133598.3680 242.7545 -29.6989 -0.9912 747663.6482 -29.6989 -0.9912 LDB: ============= START OF LOAD BALANCING ============== 679.865 LDB: Largest compute 2321 load 0.064591 is 17.4% of average load 0.371080 LDB: Average compute 0.010033 is 2.7% of average load 0.371080 LDB: TIME 679.867 LOAD: AVG 0.37108 MAX 0.414581 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 None MEM: 245.133 MB LDB: TIME 679.867 LOAD: AVG 0.37108 MAX 0.414581 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 245.133 MB LDB: TIME 679.867 LOAD: AVG 0.37108 MAX 0.414581 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 245.133 MB LDB: ============== END OF LOAD BALANCING =============== 679.869 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 679.872 PRESSURE: 112240 -205.997 30.1459 -102.032 14.6559 -15.207 94.492 -153.249 -17.6611 151.415 GPRESSURE: 112240 -128.013 -78.3804 -56.8799 125.51 9.05742 110.978 -130.507 53.3356 129.95 PRESSAVG: 112240 5.19053 1.98778 67.5998 -9.99987 121.031 98.5619 14.9775 -28.8892 26.6309 GPRESSAVG: 112240 3.19996 -6.47223 62.3875 -3.67448 124.21 101.407 25.6388 -23.6274 24.7623 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 112240 CPU: 667.551, 0.00597143/step Wall: 667.551, 0.00597141/step, 0.000928887 hours remaining, 244.886719 MB of memory in use. ENERGY: 112240 3264.8129 17396.8547 14652.0901 198.5991 -216838.0605 4822.5511 98.8664 0.0000 42520.6176 -133883.6687 244.3666 -176404.2862 -133579.3007 243.1867 -23.2630 3.6648 747764.6208 50.9507 50.7241 PRESSURE: 112280 96.8447 -120.743 -106.152 -117.689 164.843 253.784 -71.482 229.328 -180.839 GPRESSURE: 112280 -18.2536 -123.84 -89.3457 -128.578 226.06 250.938 -66.2101 211.97 -28.9299 PRESSAVG: 112280 -36.8542 -35.8546 49.3697 -45.3566 -10.886 266.969 49.5697 192.785 27.4862 GPRESSAVG: 112280 -33.502 -37.5355 54.3407 -50.1347 -15.7661 271.938 39.5238 181.67 29.2845 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 112280 CPU: 667.779, 0.005714/step Wall: 667.779, 0.00571401/step, 0.000825357 hours remaining, 244.886719 MB of memory in use. ENERGY: 112280 3329.8357 17501.5862 14666.4158 213.7416 -216386.7699 4618.5488 99.3726 0.0000 42156.8670 -133800.4023 242.2761 -175957.2693 -133508.7531 243.0311 26.9494 59.6256 748012.7768 -6.7513 -6.6612 PRESSURE: 112320 -162.822 3.66717 -178.587 51.8136 -427.514 146.331 -126.732 172.128 -301.945 GPRESSURE: 112320 -165.763 63.7239 -181.193 6.05333 -296.934 142.44 -124.553 125.202 -328.156 PRESSAVG: 112320 -18.1952 -136.307 -8.57868 -116.96 62.9115 135.822 41.2597 133.846 -29.2154 GPRESSAVG: 112320 -21.0707 -136.46 -9.9516 -115.048 64.9765 129.554 49.8914 134.511 -29.2554 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 112320 CPU: 668.008, 0.00571604/step Wall: 668.008, 0.00571604/step, 0.000762139 hours remaining, 244.886719 MB of memory in use. ENERGY: 112320 3318.8997 17371.3516 14711.6158 214.4494 -216365.8884 4355.1076 98.3589 0.0000 42448.2944 -133847.8110 243.9509 -176296.1054 -133543.4844 243.4240 -297.4273 -263.6177 748445.9094 5.1670 4.8834 PRESSURE: 112360 -475.104 -53.5633 -80.9185 36.0944 179.45 -29.2644 -48.482 67.9091 -106.639 GPRESSURE: 112360 -342.952 -80.1157 -125.793 24.4375 144.914 -56.3907 39.7395 -17.7029 -121.043 PRESSAVG: 112360 53.9316 -33.613 -137.226 43.7629 -5.38424 69.8743 -96.2926 149.906 -9.33822 GPRESSAVG: 112360 56.4474 -34.3226 -139.891 37.6366 -7.76823 74.985 -95.3868 156.677 -7.81922 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 112360 CPU: 668.238, 0.00574396/step Wall: 668.238, 0.00574396/step, 0.000702039 hours remaining, 244.886719 MB of memory in use. ENERGY: 112360 3343.5493 17434.4485 14668.9618 205.0373 -216587.8132 4746.9585 101.4277 0.0000 42304.9131 -133782.5170 243.1269 -176087.4301 -133486.7730 243.4415 -134.0975 -106.3602 748052.7129 13.0697 13.6200 PRESSURE: 112400 -166.126 28.1793 -17.1141 114.559 -268.118 185.786 -31.3402 261.636 -367.823 GPRESSURE: 112400 -163.445 -47.8349 40.5947 119.303 -168.838 270.021 -73.593 162.205 -391.01 PRESSAVG: 112400 -31.1569 -120.616 -105.581 -22.6989 107.971 66.7614 -85.2864 151.705 83.481 GPRESSAVG: 112400 -32.8395 -113.828 -99.9178 -23.2491 110.458 70.122 -98.1208 146.727 82.0201 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 112400 CPU: 668.468, 0.00575134/step Wall: 668.468, 0.00575134/step, 0.000639038 hours remaining, 244.886719 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: 112400 3364.4144 17532.5157 14627.0640 210.0173 -216561.8732 4606.5934 100.6964 0.0000 42403.7851 -133716.7869 243.6951 -176120.5719 -133417.9541 243.5010 -267.3556 -241.0978 748577.7057 53.4318 53.2129 PRESSURE: 112440 -72.0291 -144.859 -8.9906 -86.9369 -420.15 -20.501 -34.5771 39.7325 -98.9391 GPRESSURE: 112440 -108.293 -180.285 18.7885 -134.848 -371.484 -2.00255 -42.1818 -0.469542 -21.5143 PRESSAVG: 112440 53.124 -75.165 -83.9151 -7.76067 -55.9035 -20.9035 -111.293 53.0513 -56.9882 GPRESSAVG: 112440 52.4681 -84.9111 -90.0383 -3.42768 -53.0088 -22.7412 -98.554 50.4358 -58.7231 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 112440 CPU: 668.696, 0.00569989/step Wall: 668.696, 0.00569989/step, 0.000569989 hours remaining, 244.886719 MB of memory in use. ENERGY: 112440 3384.4400 17518.6363 14660.6021 213.7133 -216547.8814 4870.2480 105.9186 0.0000 42144.3376 -133649.9855 242.2041 -175794.3230 -133364.2157 243.5966 -197.0394 -167.0972 748926.5158 -19.9225 -19.7546 PRESSURE: 112480 229.193 44.9992 -194.537 50.3672 132.728 163.703 -248.844 176.549 3.14643 GPRESSURE: 112480 284.014 39.0841 -189.39 48.955 154.38 87.5142 -152.673 118.563 24.7628 PRESSAVG: 112480 -73.3272 -88.6469 -67.3637 -62.4414 -33.9076 -16.9666 -114.012 9.32115 24.7349 GPRESSAVG: 112480 -72.4663 -75.3207 -63.6864 -64.2594 -38.7799 -25.7625 -121.298 26.5526 26.6568 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 112480 CPU: 668.925, 0.00574598/step Wall: 668.925, 0.00574598/step, 0.000510754 hours remaining, 244.886719 MB of memory in use. ENERGY: 112480 3346.2130 17500.3820 14687.7255 189.6258 -216485.3512 4686.6382 104.2290 0.0000 42436.3588 -133534.1788 243.8823 -175970.5376 -133242.7938 244.0519 121.6891 154.3857 748274.5822 -27.5000 -28.1965 PRESSURE: 112520 121.009 197.524 95.4875 212.922 126.14 -193.343 114.9 -186.931 63.6187 GPRESSURE: 112520 194.4 228.705 50.6811 148.13 101.39 -231.805 99.0046 -216.217 82.957 PRESSAVG: 112520 8.3867 34.6295 -113.761 43.0359 52.3756 -56.6536 -133.103 -55.128 6.09482 GPRESSAVG: 112520 12.3113 30.1234 -111.674 43.2851 51.6463 -57.367 -135.414 -60.4212 3.27519 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 112520 CPU: 669.157, 0.00578134/step Wall: 669.157, 0.00578134/step, 0.00044966 hours remaining, 244.886719 MB of memory in use. ENERGY: 112520 3334.0761 17557.7899 14690.9133 205.2732 -216761.7724 4865.0842 106.6079 0.0000 42546.1599 -133455.8681 244.5134 -176002.0279 -133164.4192 244.0986 103.5892 126.2490 748011.8632 22.2857 22.4110 PRESSURE: 112560 209.328 81.4958 -53.1183 61.8532 141.861 -38.0477 -43.2837 -34.9103 -10.5641 GPRESSURE: 112560 275.231 86.9631 4.38223 31.5333 125.97 -16.2646 -36.6883 -105.746 39.0933 PRESSAVG: 112560 -43.1858 41.9058 87.5704 44.6013 -21.6538 79.322 110.359 80.3009 -96.862 GPRESSAVG: 112560 -48.8728 41.527 83.4635 44.2432 -21.5175 84.5881 116.246 76.2503 -91.5087 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 112560 CPU: 669.387, 0.00575566/step Wall: 669.387, 0.00575566/step, 0.000383711 hours remaining, 244.886719 MB of memory in use. ENERGY: 112560 3288.7010 17643.8861 14696.6638 223.1087 -216594.6192 4832.6734 95.9269 0.0000 42489.1421 -133324.5172 244.1857 -175813.6593 -133029.6938 244.5532 113.5417 146.7649 747600.9209 -53.9005 -53.9663 PRESSURE: 112600 -115.615 17.3875 215.246 -10.4628 129.39 60.1415 259.576 82.3043 41.005 GPRESSURE: 112600 -127.116 -1.44881 193.788 -13.5154 189.025 69.0547 266.166 137.422 71.0688 PRESSAVG: 112600 21.1756 6.37555 -4.4701 -14.7528 9.55714 -88.6115 15.659 -75.2212 35.9875 GPRESSAVG: 112600 20.6698 7.25075 0.7541 -12.1171 11.0348 -84.3914 16.8447 -74.0711 32.5124 TIMING: 112600 CPU: 669.617, 0.00575287/step Wall: 669.617, 0.00575286/step, 0.000319604 hours remaining, 244.886719 MB of memory in use. ENERGY: 112600 3333.6724 17571.7064 14711.1740 203.9973 -216690.4802 4733.0031 94.9118 0.0000 42656.5822 -133385.4330 245.1480 -176042.0152 -133078.7633 244.3498 18.2599 44.3258 747860.4818 22.2401 21.4056 PRESSURE: 112640 -1.01633 68.4524 -408.449 -2.24329 -7.40513 176.526 -358.319 158.063 -17.7197 GPRESSURE: 112640 96.6849 138.271 -421.796 -82.9547 -30.8276 166.164 -269.269 147.782 8.55639 PRESSAVG: 112640 8.68661 55.519 -124.979 -0.31648 0.560396 81.7872 -72.3836 87.2542 -46.663 GPRESSAVG: 112640 9.28695 61.1054 -123.256 -5.40401 -0.198103 89.0618 -69.5681 83.0078 -45.4801 TIMING: 112640 CPU: 669.844, 0.00567461/step Wall: 669.844, 0.00567461/step, 0.000252205 hours remaining, 244.886719 MB of memory in use. ENERGY: 112640 3322.4020 17554.9869 14675.9990 211.6828 -216444.9036 4854.4948 102.0513 0.0000 42308.5640 -133414.7227 243.1479 -175723.2867 -133119.7774 244.1164 -8.7137 24.8046 748676.7270 -12.4720 -12.1304 PRESSURE: 112680 242.105 -104.69 -73.4071 -191.824 -32.0657 -115.999 -13.8813 -162.446 -42.4223 GPRESSURE: 112680 210.118 -112.572 -80.7307 -201.651 55.7444 -68.9789 -123.048 -146.613 -23.4706 PRESSAVG: 112680 -101.427 54.0602 -174.425 -27.3966 131.158 29.2219 -121.883 -17.0426 -46.3131 GPRESSAVG: 112680 -99.9708 43.8217 -175.539 -22.6692 130.492 18.5498 -122.051 -21.0181 -48.5929 TIMING: 112680 CPU: 670.072, 0.00569342/step Wall: 670.072, 0.00569342/step, 0.000189781 hours remaining, 244.886719 MB of memory in use. ENERGY: 112680 3399.6818 17585.2595 14609.5449 210.6975 -216605.8784 4975.9596 102.0470 0.0000 42260.9167 -133461.7714 242.8741 -175722.6881 -133166.3378 243.4407 55.8724 80.7974 747545.9340 -5.5275 -6.0239 PRESSURE: 112720 269.275 261.575 -469.138 191.162 107.652 10.5416 -420.796 38.4776 71.0193 GPRESSURE: 112720 349.78 175.336 -476.404 105.664 137.577 -43.7213 -334.192 29.2073 51.1897 PRESSAVG: 112720 -12.0846 47.3965 -89.0622 -30.8551 29.4071 -43.7485 -34.2127 -47.8871 31.2367 GPRESSAVG: 112720 -15.6726 49.4833 -88.293 -26.8002 35.7101 -48.135 -35.7825 -36.164 28.9717 TIMING: 112720 CPU: 670.3, 0.00569895/step Wall: 670.3, 0.00569894/step, 0.000126643 hours remaining, 244.886719 MB of memory in use. ENERGY: 112720 3368.9669 17739.6420 14581.4238 210.4938 -216727.8816 4883.3653 106.5264 0.0000 42452.8576 -133384.6056 243.9772 -175837.4632 -133092.1528 243.7899 149.3154 179.5157 747908.5258 16.1864 16.3364 PRESSURE: 112760 -179.614 70.3314 38.5025 32.5064 -65.3601 -34.5399 66.2475 -7.13055 266.113 GPRESSURE: 112760 -139.077 171.153 90.7948 50.8921 -41.6736 25.6299 162.279 27.6388 281.445 PRESSAVG: 112760 23.663 79.2972 -82.09 22.6667 70.5209 56.7191 -36.9727 91.7531 -24.7511 GPRESSAVG: 112760 27.1476 87.4864 -75.8053 17.8367 63.2725 68.1771 -43.7313 79.9304 -21.3391 TIMING: 112760 CPU: 670.528, 0.00570405/step Wall: 670.528, 0.00570405/step, 6.33783e-05 hours remaining, 244.886719 MB of memory in use. ENERGY: 112760 3336.4691 17646.9403 14659.3941 204.6904 -216729.8376 4911.4434 104.2277 0.0000 42456.9289 -133409.7438 244.0006 -175866.6727 -133112.9501 244.6411 7.0463 33.5649 748715.8655 23.1443 23.0270 PRESSURE: 112800 170.111 134.777 -6.23858 126.819 -162.28 195.389 -11.201 216.849 -431.947 GPRESSURE: 112800 200.493 10.6276 -57.6752 34.6663 -144.45 94.0516 30.5149 178.686 -374.916 PRESSAVG: 112800 93.7675 -7.92309 92.8245 -34.2324 -84.1175 1.12978 101.453 27.893 -10.8764 GPRESSAVG: 112800 95.3913 -17.0168 86.1747 -30.5191 -81.2591 -0.681182 101.58 28.1008 -13.7992 TIMING: 112800 CPU: 670.757, 0.00571611/step Wall: 670.757, 0.00571611/step, 0 hours remaining, 245.085938 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: 112800 3339.1230 17519.2989 14683.8585 210.9261 -217027.4393 5101.8251 103.2633 0.0000 42771.6154 -133297.5290 245.8091 -176069.1443 -132993.0607 244.0931 -141.3719 -106.2907 749319.6991 -0.4088 0.1110 TCL: Setting parameter langevintemp to 247 TCL: Setting parameter langevinpistontemp to 247 TCL: Running for 600 steps PRESSURE: 112800 176.293 131.376 -4.04261 123.419 -155.928 191.234 -9.00478 212.694 -431.976 GPRESSURE: 112800 200.766 10.43 -58.0351 34.4688 -144.266 93.9329 30.1553 178.567 -374.371 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 112800 3339.1230 17519.2989 14683.8585 210.9261 -217027.4396 5101.8252 103.2633 0.0000 42770.5248 -133298.6197 245.8028 -176069.1445 -133001.3295 245.8028 -137.2039 -105.9573 749319.6991 -137.2039 -105.9573 PRESSURE: 112840 -414.699 -324.314 -84.2894 -293.169 -107.457 -127.117 -102.281 -88.6757 230.202 GPRESSURE: 112840 -291.26 -213.363 21.2054 -226.138 -98.8295 -98.1383 -121.817 -46.1169 180.748 PRESSAVG: 112840 -15.0461 15.2736 50.7307 28.6677 -36.4692 -29.4866 37.7157 -4.66649 33.3277 GPRESSAVG: 112840 -16.0508 16.408 40.2072 24.3024 -39.2616 -27.2697 43.4803 -0.26742 36.0508 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 112840 CPU: 670.998, 0.00572258/step Wall: 670.998, 0.00572258/step, 0.000890179 hours remaining, 245.085938 MB of memory in use. ENERGY: 112840 3420.3470 17539.4727 14713.1488 206.8029 -216705.2812 4918.0081 114.3554 0.0000 42570.2041 -133222.9422 244.6515 -175793.1463 -132930.2211 244.7954 -97.3179 -69.7805 749800.6594 -6.0626 -6.4206 PRESSURE: 112880 -47.0534 20.8833 14.2099 62.4407 -227.445 -33.1673 -13.5839 25.9268 -62.9609 GPRESSURE: 112880 -13.1594 -7.23911 -64.694 -17.0769 -128.093 -111.941 -76.2591 124.18 -88.7642 PRESSAVG: 112880 71.3526 -9.39885 61.1748 31.9353 -36.2234 -15.9792 42.0091 39.1266 13.0917 GPRESSAVG: 112880 66.2172 -3.50537 66.2579 32.8486 -34.49 -25.8025 36.2544 40.2665 16.5753 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 112880 CPU: 671.226, 0.00568869/step Wall: 671.226, 0.00568869/step, 0.0008217 hours remaining, 245.085938 MB of memory in use. ENERGY: 112880 3294.3529 17680.3523 14616.0958 203.0289 -216499.6064 4684.4510 106.1078 0.0000 42574.5812 -133340.6364 244.6767 -175915.2176 -133035.4046 244.8668 -112.4863 -76.6721 749225.6923 16.0736 16.1008 PRESSURE: 112920 -357.506 -30.5354 0.286383 -44.0479 -73.6295 150.846 -75.594 212.235 -177.575 GPRESSURE: 112920 -243.253 -2.29504 -38.1809 -52.6468 -88.5392 231.664 -21.8505 101.498 -184.458 PRESSAVG: 112920 -60.0389 -86.4467 15.2759 -70.0715 8.59331 -51.1698 -36.8604 16.49 -26.3492 GPRESSAVG: 112920 -59.2278 -88.9961 9.34427 -73.3612 5.7443 -41.8599 -23.09 14.91 -25.8792 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 112920 CPU: 671.454, 0.00569633/step Wall: 671.454, 0.00569633/step, 0.00075951 hours remaining, 245.085938 MB of memory in use. ENERGY: 112920 3342.9421 17653.6230 14665.9111 212.1041 -216556.8140 4846.8801 108.0257 0.0000 42449.6944 -133277.6336 243.9590 -175727.3280 -132985.2301 244.4050 -202.9036 -172.0834 749777.1033 -25.9316 -26.4542 PRESSURE: 112960 -305.435 3.12035 -41.5425 -13.4473 -94.4104 -259.425 -94.5878 -254.104 176.556 GPRESSURE: 112960 -187.009 -77.4236 -27.4593 42.0833 -92.2379 -321.521 -48.9518 -128.989 146.568 PRESSAVG: 112960 -122.932 -3.10451 -16.9158 -24.4888 62.1528 25.4319 -87.7578 61.3138 -35.7398 GPRESSAVG: 112960 -115.868 -7.15133 -7.20587 -26.2261 61.4903 14.5724 -100.242 62.7137 -42.1559 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 112960 CPU: 671.683, 0.00574335/step Wall: 671.683, 0.00574334/step, 0.000701964 hours remaining, 245.085938 MB of memory in use. ENERGY: 112960 3338.3994 17540.8009 14711.8892 213.8212 -216692.8759 4912.8506 99.2791 0.0000 42536.5402 -133339.2952 244.4581 -175875.8354 -133045.4639 244.4552 -74.4298 -44.2262 748789.4983 -32.1730 -32.1780 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 113000 WRITING COORDINATES TO RESTART FILE AT STEP 113000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 113000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 113000 -103.586 73.2862 -27.3899 68.4111 166.035 76.976 -96.7814 15.5938 7.83537 GPRESSURE: 113000 -94.6607 43.3388 -119.922 95.6734 201.488 11.3768 -142.728 130.643 38.0425 PRESSAVG: 113000 -94.9595 -54.9604 46.0682 -71.9413 110.579 39.7052 -11.0761 7.09195 0.461339 GPRESSAVG: 113000 -99.4417 -59.0921 37.5329 -65.9589 114.433 46.5085 -5.28236 13.9091 0.217231 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 113000 CPU: 671.955, 0.00679827/step Wall: 671.955, 0.00679827/step, 0.000755363 hours remaining, 245.085938 MB of memory in use. ENERGY: 113000 3344.6060 17619.8860 14693.8577 215.8101 -216352.9141 4638.5962 102.2603 0.0000 42476.1582 -133261.7395 244.1111 -175737.8978 -132962.9510 244.2442 23.4281 48.2899 749135.0568 5.3603 5.0695 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 113000 PRESSURE: 113040 167.453 -322.893 59.4636 -294.825 14.0048 136.682 -17.2203 84.3129 -198.306 GPRESSURE: 113040 164.198 -246.454 22.6628 -265.455 115.757 119.937 99.6417 6.14848 -211.185 PRESSAVG: 113040 -68.3137 -68.5405 -32.596 -49.7095 96.35 103.464 -102.923 50.561 -47.8559 GPRESSAVG: 113040 -66.004 -53.1046 -29.3625 -54.0021 95.5661 101.725 -100.886 45.1386 -49.4184 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 113040 CPU: 672.185, 0.00575013/step Wall: 672.185, 0.00575013/step, 0.000575013 hours remaining, 245.085938 MB of memory in use. ENERGY: 113040 3348.0787 17593.8064 14685.3264 209.6602 -216659.3483 4831.1123 109.5860 0.0000 42728.4484 -133153.3300 245.5610 -175881.7783 -132857.3585 244.7193 -5.6162 22.9234 748124.8463 -6.6065 -6.6187 PRESSURE: 113080 -230.683 -57.5862 -97.5403 -25.1172 -162.207 -134.757 -152.957 -185.21 -128.109 GPRESSURE: 113080 -203.307 -72.1635 -186.089 26.5129 -126.404 -120.981 -113.295 -199.724 -102.861 PRESSAVG: 113080 -34.8586 -99.3594 145.863 -66.0472 75.1222 -70.8452 66.2219 -132.717 -15.7839 GPRESSAVG: 113080 -37.3119 -98.5319 145.72 -69.4898 74.3713 -68.9342 61.6585 -130.42 -11.568 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 113080 CPU: 672.413, 0.00569679/step Wall: 672.413, 0.00569678/step, 0.000506381 hours remaining, 245.085938 MB of memory in use. ENERGY: 113080 3383.1442 17617.8593 14664.1248 224.9186 -216347.3836 4864.3579 100.9169 0.0000 42438.5474 -133053.5146 243.8949 -175492.0620 -132758.4864 244.3516 -173.6663 -144.1908 748745.9000 8.1599 8.4971 PRESSURE: 113120 48.966 -256.66 -11.8452 -265.477 -16.8586 132.091 38.3981 87.276 -386.473 GPRESSURE: 113120 103.13 -203.845 -67.9764 -269.304 -42.6475 107.025 123.062 148.291 -331.123 PRESSAVG: 113120 -60.0788 -34.1758 63.21 -20.6596 141.447 96.0372 73.3867 64.6567 74.1575 GPRESSAVG: 113120 -56.1863 -50.2349 68.9631 -19.6219 137.082 94.8959 77.0233 62.4164 74.0218 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 113120 CPU: 672.641, 0.00568254/step Wall: 672.641, 0.00568254/step, 0.000441976 hours remaining, 245.085938 MB of memory in use. ENERGY: 113120 3361.6112 17677.5080 14725.1347 209.9787 -216403.5928 4759.5051 97.5679 0.0000 42433.1920 -133139.0953 243.8641 -175572.2873 -132842.4214 244.5860 -118.1218 -90.2137 749149.4639 51.8419 51.6392 PRESSURE: 113160 -376.282 166.156 -37.7592 184.952 123.451 175.224 -37.0083 83.7348 -161.868 GPRESSURE: 113160 -271.213 69.8868 27.2862 243.014 89.6114 87.2604 -74.1137 4.14785 -123.085 PRESSAVG: 113160 11.1121 50.6957 -104.935 38.1146 37.4894 144.482 -71.2 74.6484 -40.091 GPRESSAVG: 113160 7.25187 57.9844 -103.77 43.4129 39.1179 144.144 -75.2324 63.3655 -36.6747 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 113160 CPU: 672.871, 0.00576916/step Wall: 672.871, 0.00576916/step, 0.000384611 hours remaining, 245.085938 MB of memory in use. ENERGY: 113160 3378.5076 17708.8241 14665.0559 201.1675 -216357.6622 4690.0393 98.8903 0.0000 42592.9691 -133022.2085 244.7824 -175615.1775 -132727.3399 245.1150 -138.2333 -101.5621 748834.2662 2.8368 3.2317 PRESSURE: 113200 -31.5683 -75.2656 89.7851 -43.5586 -250.27 206.22 94.0329 118.485 399.309 GPRESSURE: 113200 8.71806 29.0929 103.858 -25.5533 -206.172 159.92 90.1044 53.9796 402.257 PRESSAVG: 113200 -79.3339 -62.7727 26.4802 -31.3157 37.4945 29.1597 24.7635 -62.8982 -22.8935 GPRESSAVG: 113200 -79.1893 -60.9204 24.4087 -43.9005 38.6072 25.7254 22.3056 -49.662 -25.1703 TIMING: 113200 CPU: 673.101, 0.0057336/step Wall: 673.101, 0.0057336/step, 0.000318533 hours remaining, 245.085938 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: 113200 3314.7065 17548.2968 14710.9793 199.7594 -216355.0491 4691.7567 102.2776 0.0000 42767.7768 -133019.4960 245.7870 -175787.2728 -132706.6584 245.1197 39.1569 68.2676 748415.2919 -21.5776 -21.9175 PRESSURE: 113240 -128.162 -297.355 6.73074 -262.362 31.2363 25.1016 23.6111 -29.4957 -112.015 GPRESSURE: 113240 -63.3703 -280.916 7.31618 -196.732 33.5843 -18.81 44.551 111.046 -84.6849 PRESSAVG: 113240 -17.1168 -79.9236 110.9 -42.3552 14.7793 62.8442 112.067 -4.27154 18.3997 GPRESSAVG: 113240 -16.9421 -77.8174 117.954 -22.48 14.8798 63.4685 106.088 -12.6504 19.5425 TIMING: 113240 CPU: 673.331, 0.00574877/step Wall: 673.331, 0.00574876/step, 0.000255501 hours remaining, 245.085938 MB of memory in use. ENERGY: 113240 3350.5271 17651.9591 14730.8781 219.1281 -216574.4945 4867.3375 111.7191 0.0000 42670.9819 -132971.9636 245.2307 -175642.9455 -132672.8567 245.1411 -69.6469 -38.1570 748283.2126 5.3541 5.8267 PRESSURE: 113280 143.338 -35.5233 -48.2549 -28.7536 196.399 -191.168 41.5591 -196.154 -287.185 GPRESSURE: 113280 162.959 -53.9187 -68.3622 -5.50461 222.705 -177.504 126.526 -183.302 -245.979 PRESSAVG: 113280 10.2911 -61.8312 -85.754 -43.4996 -19.3855 -6.0811 -33.9533 -31.4031 28.0663 GPRESSAVG: 113280 7.16339 -67.3426 -99.7863 -47.3807 -16.509 -4.42775 -27.9163 -30.3206 27.9944 TIMING: 113280 CPU: 673.56, 0.00574259/step Wall: 673.56, 0.0057426/step, 0.00019142 hours remaining, 245.085938 MB of memory in use. ENERGY: 113280 3428.7270 17641.2868 14675.0450 207.3543 -216823.6857 5023.7717 107.8721 0.0000 42731.5780 -133008.0507 245.5790 -175739.6287 -132707.8477 245.3399 17.5175 46.5616 748361.2211 6.3240 6.2162 PRESSURE: 113320 159.16 -56.3483 -225.494 -90.0137 112.369 31.3999 -125.308 70.9762 -163.187 GPRESSURE: 113320 160.546 -59.5725 -229.133 -11.7055 183.311 5.9661 -65.2567 70.915 -145.74 PRESSAVG: 113320 83.9063 19.3915 -108.973 6.49207 -62.5401 37.9505 -5.79766 48.3769 32.6322 GPRESSAVG: 113320 90.9789 17.0685 -106.915 2.21158 -65.2157 43.8279 -11.6971 49.4883 27.9446 TIMING: 113320 CPU: 673.789, 0.00572463/step Wall: 673.789, 0.00572463/step, 0.000127214 hours remaining, 245.085938 MB of memory in use. ENERGY: 113320 3318.6526 17666.0859 14636.8240 213.9692 -216796.3588 5012.2903 96.0400 0.0000 42844.6519 -133007.8449 246.2288 -175852.4968 -132697.2903 245.3457 36.1141 66.0388 748206.2508 17.9995 17.9026 PRESSURE: 113360 -106.743 -60.778 -47.389 -120.76 70.6471 -70.6467 8.95199 -8.58468 285.64 GPRESSURE: 113360 -39.6872 -70.2989 1.81917 -131.183 68.4689 10.1971 -81.1854 -76.2515 315.528 PRESSAVG: 113360 15.5154 1.90892 -77.2916 -42.1829 64.4867 -59.7009 0.580193 -3.20572 -72.9733 GPRESSAVG: 113360 10.6639 9.43624 -76.9846 -43.8535 67.894 -65.1873 14.201 -3.69714 -73.2395 TIMING: 113360 CPU: 674.02, 0.00575562/step Wall: 674.02, 0.00575562/step, 6.39513e-05 hours remaining, 245.085938 MB of memory in use. ENERGY: 113360 3333.5617 17709.0049 14674.2864 223.5609 -216250.9902 4710.3265 100.5328 0.0000 42423.4848 -133076.2323 243.8084 -175499.7170 -132771.6087 245.4683 83.1813 114.7700 748199.4201 2.3429 1.7728 PRESSURE: 113400 81.606 51.2278 101.422 -28.7023 -64.7471 -33.6005 116.973 -25.1398 -12.9237 GPRESSURE: 113400 78.3277 97.208 136.226 -6.09238 -48.9908 -61.5388 170.321 93.8983 44.7153 PRESSAVG: 113400 -9.21474 64.8932 -59.0463 -8.65294 -18.2523 -202.408 -22.5052 -171.844 39.4262 GPRESSAVG: 113400 -7.1383 56.7659 -54.1767 -9.09199 -20.808 -197.061 -34.7123 -166.665 39.9459 TIMING: 113400 CPU: 674.249, 0.00573746/step Wall: 674.249, 0.00573746/step, 0 hours remaining, 245.085938 MB of memory in use. ENERGY: 113400 3293.2216 17667.7525 14678.4647 215.7515 -216154.1289 4559.1857 104.2995 0.0000 42596.9857 -133038.4676 244.8055 -175635.4533 -132735.4285 244.4506 1.3117 24.6841 748401.2067 3.9864 3.9999 TCL: Setting parameter langevintemp to 248 TCL: Setting parameter langevinpistontemp to 248 TCL: Running for 600 steps PRESSURE: 113400 74.7784 53.7364 101.059 -26.1939 -63.9642 -32.0148 116.61 -23.554 -10.3047 GPRESSURE: 113400 78.1412 97.0379 136.035 -6.26284 -48.876 -61.0352 170.13 94.4019 45.3492 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 113400 3293.2216 17667.7525 14678.4647 215.7515 -216154.1294 4559.1855 104.2995 0.0000 42595.9058 -133039.5482 244.7993 -175635.4540 -132740.6382 244.7993 0.1698 24.8715 748401.2067 0.1698 24.8715 PRESSURE: 113440 -313.88 -36.6487 76.3518 -82.8298 126.239 -234.819 26.5263 -269.515 341.706 GPRESSURE: 113440 -282.891 -111.832 50.7866 -68.7988 162.194 -345.706 -67.5285 -353.644 358.236 PRESSAVG: 113440 6.73577 9.796 34.2652 -56.4708 36.251 -145.396 7.61027 -152.629 -0.0187336 GPRESSAVG: 113440 8.10159 13.7995 36.5253 -55.3153 35.0693 -148.361 4.47183 -161.618 0.456436 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 113440 CPU: 674.491, 0.00574251/step Wall: 674.491, 0.0057425/step, 0.000893278 hours remaining, 245.085938 MB of memory in use. ENERGY: 113440 3364.1589 17731.1354 14716.5300 211.8000 -216544.9792 4764.3316 103.6245 0.0000 42691.2730 -132962.1257 245.3473 -175653.3987 -132675.1641 245.6003 51.3550 79.1797 748157.7697 14.3227 14.5424 PRESSURE: 113480 24.7348 -230.92 -195.59 -206.654 -140.183 58.8094 -246.931 6.17245 -226.684 GPRESSURE: 113480 51.8665 -104.914 -232.455 -204.948 -68.3981 96.7657 -112.829 8.52169 -238.286 PRESSAVG: 113480 -15.4341 -126.855 -21.8443 -136.96 14.8992 -30.5003 -79.714 -75.7903 -64.4464 GPRESSAVG: 113480 -14.9226 -134.947 -24.722 -130.163 14.2025 -23.9326 -67.9201 -68.7299 -64.9601 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 113480 CPU: 674.72, 0.00571745/step Wall: 674.72, 0.00571746/step, 0.000825855 hours remaining, 245.085938 MB of memory in use. ENERGY: 113480 3429.1676 17732.4291 14721.8181 215.2404 -216628.4445 4902.1282 105.4921 0.0000 42621.6012 -132900.5678 244.9469 -175522.1690 -132609.8064 245.6548 -114.0439 -84.9394 748461.8373 -21.6605 -21.8934 PRESSURE: 113520 273.622 -194.172 103.624 -167.765 46.0835 64.9922 70.1366 -26.7146 26.6424 GPRESSURE: 113520 339.816 -82.2377 135.194 -202.386 31.0946 -31.6525 -38.1494 -16.7916 56.0742 PRESSAVG: 113520 101.969 -42.5957 1.59089 -13.6999 -105.107 -6.63134 -37.0174 -89.1152 47.3834 GPRESSAVG: 113520 96.5441 -40.7672 2.64596 -12.6403 -100.559 -11.5626 -53.2775 -92.2952 48.312 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 113520 CPU: 674.947, 0.0056641/step Wall: 674.947, 0.0056641/step, 0.000755213 hours remaining, 245.085938 MB of memory in use. ENERGY: 113520 3310.5180 17506.1536 14630.9629 208.2197 -216881.1818 5294.5928 104.4273 0.0000 42972.6031 -132853.7045 246.9641 -175826.3076 -132549.9661 245.6927 115.4494 142.3281 747921.3740 14.7486 14.7657 PRESSURE: 113560 -344.166 44.7742 197.261 78.3943 -22.8215 -131.45 184.911 -206.814 226.3 GPRESSURE: 113560 -235.434 -52.2524 238.857 33.7131 18.2677 -43.2771 58.1264 -232.179 155.84 PRESSAVG: 113560 -4.9341 -27.5957 39.3845 0.115955 66.4456 -67.8007 8.41489 -143.634 -15.3281 GPRESSAVG: 113560 5.00431 -23.4486 33.9495 -3.03081 59.2644 -63.1594 23.9553 -140.614 -16.9935 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 113560 CPU: 675.176, 0.00574355/step Wall: 675.176, 0.00574355/step, 0.00070199 hours remaining, 245.085938 MB of memory in use. ENERGY: 113560 3344.6784 17702.7281 14658.0818 197.6362 -216495.3622 4810.1684 100.7864 0.0000 42783.2323 -132898.0506 245.8758 -175681.2829 -132598.3896 245.8721 -46.8960 -20.4421 748683.8327 15.3945 15.7584 PRESSURE: 113600 -75.1191 125.897 -209.66 93.0865 162.229 113.454 -150.989 130.46 435.571 GPRESSURE: 113600 -45.2539 26.3111 -270.405 109.505 210.301 107.433 -116.324 81.4832 435.836 PRESSAVG: 113600 2.65659 -46.9982 -49.5075 -42.7792 -28.2957 96.8205 -24.0682 63.6376 -13.2604 GPRESSAVG: 113600 -4.98884 -47.841 -46.4147 -38.3669 -21.4309 90.7603 -23.2547 56.7337 -13.4077 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 113600 CPU: 675.406, 0.00574063/step Wall: 675.406, 0.00574063/step, 0.000637847 hours remaining, 245.085938 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: 113600 3341.8456 17633.0499 14642.4613 202.3070 -216434.5243 4881.2031 108.6980 0.0000 42755.2701 -132869.6893 245.7151 -175624.9594 -132561.9075 245.6689 174.2270 200.2945 749534.5270 -12.9665 -13.2758 PRESSURE: 113640 133.376 -92.4086 -167.336 -153.692 282.575 -79.5695 -129.356 14.8296 212.061 GPRESSURE: 113640 187.548 8.5141 -114.136 -20.1842 318.688 -60.8687 -80.061 27.2718 224.243 PRESSAVG: 113640 -55.9907 67.7436 -104.338 17.3536 126.493 35.2007 -50.0942 103.98 19.7183 GPRESSAVG: 113640 -58.0415 67.4682 -105.577 14.2837 126.096 36.7139 -54.0286 110.101 21.0196 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 113640 CPU: 675.635, 0.00572265/step Wall: 675.635, 0.00572265/step, 0.000572265 hours remaining, 245.085938 MB of memory in use. ENERGY: 113640 3363.7918 17574.0505 14657.1568 201.5937 -216613.0622 5055.1530 110.2885 0.0000 42888.2372 -132762.7906 246.4793 -175651.0278 -132454.8798 246.1480 209.3373 243.4932 748732.3158 30.0735 29.6914 PRESSURE: 113680 263.161 190.997 158.788 108.397 236.174 -183.636 167.632 -39.959 429.826 GPRESSURE: 113680 352.029 99.0914 84.6915 48.8926 242.011 -200.344 27.4685 -191.935 418.649 PRESSAVG: 113680 -117.871 37.4176 -158.005 -37.758 -13.4009 -109.703 -141.5 6.61016 -60.6897 GPRESSAVG: 113680 -112.978 37.0972 -162.959 -37.6501 -22.1966 -113.852 -142.775 10.2441 -56.6816 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 113680 CPU: 675.865, 0.00576132/step Wall: 675.865, 0.00576132/step, 0.000512118 hours remaining, 245.085938 MB of memory in use. ENERGY: 113680 3372.0733 17642.9983 14697.5127 190.5903 -216183.9523 4699.3337 108.5975 0.0000 42708.7007 -132764.1457 245.4475 -175472.8464 -132469.8298 246.1088 309.7201 337.5629 749782.2591 -63.9872 -63.9521 PRESSURE: 113720 -158.028 -89.1252 -120.927 -128.637 123.911 -129.613 -61.9286 19.1543 211.624 GPRESSURE: 113720 -97.694 88.1677 -102.99 -44.4318 170.756 -89.3091 18.0626 -36.2761 168.493 PRESSAVG: 113720 -42.5112 -51.345 -82.8083 -116.949 32.8565 -210.441 -52.3674 -43.5372 19.8542 GPRESSAVG: 113720 -40.6831 -53.5182 -68.9546 -110.798 35.1703 -214.426 -56.2984 -38.2786 15.4307 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 113720 CPU: 676.094, 0.00571281/step Wall: 676.094, 0.00571281/step, 0.00044433 hours remaining, 245.085938 MB of memory in use. ENERGY: 113720 3363.5491 17801.7981 14680.9147 193.7633 -216154.7886 4644.0278 116.4749 0.0000 42620.2018 -132734.0588 244.9389 -175354.2606 -132436.3201 245.0964 59.1689 80.5183 750132.9775 3.3998 3.3060 PRESSURE: 113760 -91.8528 312.561 131.796 303.273 3.77949 -81.6075 214.796 -33.7293 -159.934 GPRESSURE: 113760 -34.1733 138.573 91.7626 171.658 9.05033 -121.936 155.235 -74.2202 -127.18 PRESSAVG: 113760 -96.1763 8.15858 -51.9434 -13.6943 -47.3103 -65.3658 26.879 30.6746 -36.4517 GPRESSAVG: 113760 -104.396 10.2973 -65.097 -27.0536 -42.1543 -64.0838 33.292 24.1596 -33.3504 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 113760 CPU: 676.323, 0.00572041/step Wall: 676.323, 0.00572041/step, 0.000381361 hours remaining, 245.085938 MB of memory in use. ENERGY: 113760 3371.3804 17693.6504 14665.9481 218.9578 -216206.1101 4681.0294 111.4435 0.0000 42728.3340 -132735.3665 245.5603 -175463.7005 -132433.6307 245.5043 -82.6691 -50.7678 750294.2041 -59.9794 -59.9667 PRESSURE: 113800 -141.695 -300.916 -189.299 -256.071 -176.321 -40.2687 -111.875 -98.5975 531.545 GPRESSURE: 113800 -42.3168 -285.744 -192.906 -173.46 -209.659 -30.4211 -78.2595 -56.8513 553.937 PRESSAVG: 113800 -12.3615 -104.151 -75.583 -94.5609 -11.9496 -42.4296 10.8678 -49.3227 4.30529 GPRESSAVG: 113800 -6.03958 -106.038 -68.976 -79.4867 -15.4394 -37.976 10.9236 -53.3026 0.232294 TIMING: 113800 CPU: 676.553, 0.00575231/step Wall: 676.553, 0.00575231/step, 0.000319573 hours remaining, 245.085938 MB of memory in use. ENERGY: 113800 3388.9484 17713.7598 14700.5546 218.2055 -216220.4089 4660.0116 107.6068 0.0000 42794.6912 -132636.6310 245.9417 -175431.3222 -132341.4929 246.1550 71.1762 100.6536 750402.3139 -6.6686 -7.0822 PRESSURE: 113840 22.7064 83.9379 117.217 153.574 -102.86 -58.126 110.47 -101.356 -132.402 GPRESSURE: 113840 42.3849 22.1103 62.5545 93.3792 -84.6925 -110.023 88.0522 -117.131 -64.0197 PRESSAVG: 113840 131.338 -83.6871 -4.11858 -21.0678 -94.2834 -70.7838 20.4022 -116.898 -19.2667 GPRESSAVG: 113840 129.746 -89.9034 2.50308 -14.9666 -91.499 -78.9853 13.2416 -111.129 -19.2671 TIMING: 113840 CPU: 676.78, 0.00568782/step Wall: 676.78, 0.00568782/step, 0.000252792 hours remaining, 245.085938 MB of memory in use. ENERGY: 113840 3376.0559 17746.6894 14671.1224 206.3015 -216384.1778 4833.5983 102.6458 0.0000 42794.5643 -132653.2002 245.9409 -175447.7645 -132353.1222 246.0556 -70.8518 -35.4424 750022.2664 5.9292 6.3267 PRESSURE: 113880 37.6858 -15.7351 -187.063 9.55775 177.904 -214.651 -198.445 -322.008 0.691354 GPRESSURE: 113880 83.997 148.801 -245.264 -140.6 180.136 -159.471 -287.479 -237.628 42.2722 PRESSAVG: 113880 73.9801 -41.5858 -7.87318 8.82174 -26.8888 14.9093 -14.1614 -70.3896 14.7921 GPRESSAVG: 113880 66.3386 -29.8299 -20.2092 -3.22736 -21.3065 18.8473 -6.93573 -65.3807 16.5185 TIMING: 113880 CPU: 677.011, 0.00575875/step Wall: 677.011, 0.00575875/step, 0.000191958 hours remaining, 245.085938 MB of memory in use. ENERGY: 113880 3368.8361 17675.0909 14715.2779 201.8188 -216741.8217 5205.7734 100.0876 0.0000 42845.3357 -132629.6013 246.2327 -175474.9370 -132335.7958 246.0706 72.0938 102.1350 749388.9909 20.6278 20.5169 PRESSURE: 113920 -157.523 -91.2518 -227.109 -110.913 -296.959 -114.659 -226.742 -149.552 27.1451 GPRESSURE: 113920 -157.416 -85.8436 -242.611 -72.1821 -317.725 -77.8759 -203.756 -95.349 128.564 PRESSAVG: 113920 72.0887 8.1095 -97.9837 10.9275 -13.8878 -21.8356 -98.7557 -84.3757 -9.64047 GPRESSAVG: 113920 80.416 5.85083 -96.1552 3.50191 -21.657 -19.6309 -92.5525 -95.0172 -13.0715 TIMING: 113920 CPU: 677.241, 0.00575089/step Wall: 677.241, 0.00575089/step, 0.000127797 hours remaining, 245.085938 MB of memory in use. ENERGY: 113920 3448.5132 17706.9926 14699.0210 199.7032 -216456.9066 5002.5151 95.3657 0.0000 42657.2796 -132647.5162 245.1520 -175304.7958 -132354.2738 245.5732 -142.4456 -115.5256 750256.2911 16.1868 15.2292 PRESSURE: 113960 -7.11459 -2.39953 -273.015 -54.0234 -261.703 -203.279 -258.577 -202.149 237.332 GPRESSURE: 113960 -18.509 -74.0605 -226.89 -85.9174 -215.145 -97.4301 -308.171 -270.128 285.582 PRESSAVG: 113960 74.6823 -1.98834 -86.4736 -42.4698 -35.7424 40.5958 -83.6327 25.2848 -24.1264 GPRESSAVG: 113960 73.8228 -4.49425 -85.4204 -34.9237 -36.8264 42.883 -99.2642 33.3609 -21.5919 TIMING: 113960 CPU: 677.471, 0.00576555/step Wall: 677.471, 0.00576554/step, 6.40616e-05 hours remaining, 245.085938 MB of memory in use. ENERGY: 113960 3366.9714 17625.6354 14673.1199 206.4472 -216171.7195 4812.6142 90.7956 0.0000 42739.5456 -132656.5902 245.6248 -175396.1358 -132362.8921 245.9358 -10.4951 17.3094 750211.2773 4.9378 5.1348 PRESSURE: 114000 31.3346 -46.878 35.3628 -95.0622 -73.4581 73.8548 55.0069 118.464 251.366 GPRESSURE: 114000 9.89276 45.6702 88.8101 -63.4293 1.84754 63.687 89.6733 117.633 292.819 PRESSAVG: 114000 42.9572 -6.36058 -148.045 -62.4708 -97.9812 0.0600472 -131.208 27.2189 61.8537 GPRESSAVG: 114000 44.8753 1.13842 -145.85 -69.6337 -94.4041 -8.27139 -109.413 32.81 56.3843 TIMING: 114000 CPU: 677.7, 0.00571853/step Wall: 677.7, 0.00571853/step, 0 hours remaining, 245.085938 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: 114000 3339.5087 17656.7306 14674.0873 194.8251 -216590.0788 4985.3665 91.5245 0.0000 42960.1896 -132687.8465 246.8928 -175648.0361 -132390.5993 245.9763 69.7474 101.5199 748427.0199 2.2766 2.2852 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 114000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 114000 WRITING COORDINATES TO RESTART FILE AT STEP 114000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 114000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 249 TCL: Setting parameter langevinpistontemp to 249 TCL: Running for 600 steps PRESSURE: 114000 29.8579 -45.0182 35.0715 -93.2026 -72.619 74.3717 54.7156 118.98 251.839 GPRESSURE: 114000 10.0557 45.3534 89.2178 -63.7464 1.56563 63.6751 90.081 117.621 292.361 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 114000 3339.5087 17656.7306 14674.0873 194.8251 -216590.0786 4985.3665 91.5245 0.0000 42959.1023 -132688.9337 246.8866 -175648.0360 -132389.6994 246.8866 69.6925 101.3275 748427.0199 69.6925 101.3275 PRESSURE: 114040 67.3979 -96.7558 -131.237 -104.281 -52.4262 -53.0281 -126.745 41.6278 -96.9961 GPRESSURE: 114040 78.1583 -88.3025 -117.276 -43.2302 -8.76245 -6.98855 -112.14 35.9798 -65.1368 PRESSAVG: 114040 -136.511 14.8981 -3.23421 -19.3181 155.905 -55.24 5.49863 24.8125 -80.2151 GPRESSAVG: 114040 -140.512 15.0074 5.80307 -18.3352 153.266 -39.5866 -8.75218 7.58224 -73.729 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114040 CPU: 677.967, 0.00575485/step Wall: 677.967, 0.00575485/step, 0.000895199 hours remaining, 245.085938 MB of memory in use. ENERGY: 114040 3359.8722 17634.3914 14683.3286 206.5074 -216544.8564 4866.5334 100.6031 0.0000 43011.6313 -132681.9891 247.1884 -175693.6204 -132378.5525 246.6344 -27.3415 1.4197 749157.9464 -20.2738 -20.3248 PRESSURE: 114080 76.8682 -77.8067 -32.3567 -68.5383 276.739 59.0769 -0.478233 58.7214 591.772 GPRESSURE: 114080 244.864 -231.073 35.409 -21.3381 237.689 48.728 10.0365 1.63861 534.308 PRESSAVG: 114080 -54.7683 6.70807 -44.7263 7.09272 -21.0054 11.1029 -19.2855 60.0321 44.8159 GPRESSAVG: 114080 -50.0726 -5.01403 -49.4301 11.582 -17.3467 -3.82944 -27.9304 72.5015 36.3127 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114080 CPU: 678.195, 0.00569719/step Wall: 678.195, 0.00569718/step, 0.000822927 hours remaining, 245.085938 MB of memory in use. ENERGY: 114080 3370.7494 17601.1404 14692.4556 209.2076 -216690.7908 5126.6596 103.8535 0.0000 42940.9492 -132645.7756 246.7822 -175586.7247 -132354.1313 246.3690 315.1262 338.9538 748579.1840 -10.3193 -10.3689 PRESSURE: 114120 -24.3226 -13.7624 193.231 -8.98549 -298.158 75.4686 182.503 -10.3665 125.49 GPRESSURE: 114120 0.802164 -7.25982 267.028 -9.97787 -237.492 169.465 142.247 93.1029 133.754 PRESSAVG: 114120 11.1115 -22.3207 21.6032 -13.59 -42.4017 27.876 29.5872 -8.71096 -78.8906 GPRESSAVG: 114120 4.50907 -21.264 12.8199 -8.11034 -45.5195 36.6684 48.4622 -10.9888 -68.2506 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114120 CPU: 678.423, 0.00567892/step Wall: 678.423, 0.00567893/step, 0.00075719 hours remaining, 245.085938 MB of memory in use. ENERGY: 114120 3366.0945 17760.9384 14641.6666 205.3787 -216220.0530 4796.1855 105.4277 0.0000 42834.6600 -132509.7014 246.1714 -175344.3614 -132208.2915 246.5856 -65.6635 -34.3118 749641.2579 -36.7269 -36.4203 PRESSURE: 114160 -272.565 -4.09827 -12.9841 -16.0255 -192.883 87.2608 -23.1121 37.8384 238.383 GPRESSURE: 114160 -188.2 -57.9538 -31.3448 -40.9435 -182.407 13.4579 -38.5056 8.8139 240.413 PRESSAVG: 114160 32.5288 33.213 38.4639 29.568 -78.9683 42.0009 15.3996 -33.6594 1.3215 GPRESSAVG: 114160 33.8286 38.0343 43.7242 17.542 -71.1677 40.0232 9.89131 -29.9818 -6.81114 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114160 CPU: 678.651, 0.00572159/step Wall: 678.651, 0.00572159/step, 0.000699306 hours remaining, 245.085938 MB of memory in use. ENERGY: 114160 3321.8940 17696.2080 14666.8564 230.8243 -216096.1464 4738.5349 111.2854 0.0000 42759.8741 -132570.6693 245.7416 -175330.5433 -132268.2122 246.7460 -75.6883 -43.3979 749406.0298 -15.0393 -14.7168 PRESSURE: 114200 -166.812 137.239 91.5949 93.3611 -215.259 9.28933 88.4025 -5.40877 -64.0853 GPRESSURE: 114200 -84.2064 123.532 115.737 37.9639 -234.571 -9.70173 80.9124 -47.9148 -39.6227 PRESSAVG: 114200 45.7177 25.5323 -37.1972 -7.68425 66.2874 60.6186 -36.9336 33.5751 -16.8447 GPRESSAVG: 114200 46.9077 24.1659 -35.2171 -0.617938 61.7828 63.1099 -46.1273 30.9729 -14.5944 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114200 CPU: 678.88, 0.00570629/step Wall: 678.88, 0.00570629/step, 0.000634032 hours remaining, 245.085938 MB of memory in use. ENERGY: 114200 3381.1243 17671.5026 14652.8342 215.4772 -216154.2304 4677.6533 106.0305 0.0000 42825.8794 -132623.7289 246.1209 -175449.6084 -132327.3781 246.0704 -148.7185 -119.4668 748742.4884 31.7201 31.3654 PRESSURE: 114240 -140.375 85.8641 108.89 53.4409 149.736 -8.18074 63.3849 30.5929 218.954 GPRESSURE: 114240 -139.82 -52.6075 143.419 -3.77127 257.802 -127.644 113.542 -14.1462 202.724 PRESSAVG: 114240 -37.6912 110.097 42.7175 69.6427 9.49532 -63.5995 16.7234 -52.6056 89.4446 GPRESSAVG: 114240 -35.0785 116.232 40.0417 57.1132 6.96513 -65.974 25.2447 -51.4474 89.8798 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114240 CPU: 679.109, 0.00572271/step Wall: 679.109, 0.00572272/step, 0.000572272 hours remaining, 245.085938 MB of memory in use. ENERGY: 114240 3337.7640 17557.9146 14703.7127 223.2568 -216311.3992 4785.1894 97.9409 0.0000 43038.1971 -132567.4237 247.3411 -175605.6208 -132266.1961 246.0106 76.1050 106.9022 748194.1402 20.4162 20.5888 PRESSURE: 114280 -221.43 -156.334 231.829 -158.037 53.7243 -13.4051 159.888 82.9606 -276.649 GPRESSURE: 114280 -156.868 -12.0165 273.061 -139.007 40.6191 -59.3268 155.912 77.8399 -236.259 PRESSAVG: 114280 -47.5384 68.2286 66.2781 41.044 18.7079 -137.856 0.192144 -56.9824 -51.1385 GPRESSAVG: 114280 -55.9088 62.3133 64.0371 52.5137 21.3035 -135.687 -1.40545 -71.9742 -44.9767 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114280 CPU: 679.337, 0.00570733/step Wall: 679.337, 0.00570732/step, 0.000507317 hours remaining, 245.085938 MB of memory in use. ENERGY: 114280 3402.0853 17767.1020 14703.5243 218.6826 -216388.4815 4750.6522 106.8788 0.0000 42881.2469 -132558.3094 246.4391 -175439.5562 -132252.0737 246.7378 -148.1181 -117.5028 748493.9524 -26.6564 -26.5273 PRESSURE: 114320 98.1106 -211.864 -105.86 -163.709 368.319 -287.853 -154.679 -217.353 -23.8376 GPRESSURE: 114320 94.5004 -201.917 -118.793 -120.661 446.841 -194.181 -280.766 -266.1 -1.4237 PRESSAVG: 114320 18.7584 -109.436 -1.00677 -80.5428 -25.3601 -47.1541 -54.9622 39.134 18.3149 GPRESSAVG: 114320 28.1503 -110.487 2.28676 -69.5197 -23.6193 -45.7722 -53.0477 47.4213 7.23523 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114320 CPU: 679.566, 0.00573882/step Wall: 679.566, 0.00573883/step, 0.000446353 hours remaining, 245.085938 MB of memory in use. ENERGY: 114320 3313.4257 17671.1366 14729.5518 221.9110 -216174.5881 4660.5481 105.2845 0.0000 42958.9859 -132513.7444 246.8859 -175472.7304 -132208.8406 246.5435 147.5307 179.9725 748112.4705 3.9044 3.9221 PRESSURE: 114360 -404.625 -268.376 30.2969 -170.064 -310.98 -136.442 23.6969 -44.5856 237.485 GPRESSURE: 114360 -378.331 -192.756 10.6218 -253.701 -277.313 -151.864 -6.08358 -54.9003 275.664 PRESSAVG: 114360 -55.0462 -150.333 32.7107 -68.9321 147.923 -43.1044 3.93852 43.069 -25.142 GPRESSAVG: 114360 -57.7645 -148.57 38.635 -78.8984 142.846 -49.2822 0.0365128 43.909 -17.7459 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114360 CPU: 679.795, 0.00572056/step Wall: 679.795, 0.00572056/step, 0.000381371 hours remaining, 245.085938 MB of memory in use. ENERGY: 114360 3373.2668 17727.4303 14713.5959 199.0086 -216446.9921 4763.6850 106.6139 0.0000 43046.3401 -132517.0517 247.3879 -175563.3918 -132216.3711 246.6078 -159.3731 -126.6600 747821.3153 22.5782 22.4453 PRESSURE: 114400 -26.8186 -90.7041 181.24 1.1382 -148.341 -326.375 153.68 -250.255 -66.6552 GPRESSURE: 114400 -34.5166 -188.276 131.792 22.8742 -87.0449 -296.341 36.0164 -111.013 -35.8028 PRESSAVG: 114400 -53.9462 -132.866 66.1983 -41.6248 70.1265 -142.851 54.3091 -55.5161 17.1655 GPRESSAVG: 114400 -55.0428 -132.456 65.5485 -34.1493 71.8257 -140.758 49.6787 -52.486 16.2633 TIMING: 114400 CPU: 680.026, 0.0057755/step Wall: 680.026, 0.0057755/step, 0.000320861 hours remaining, 245.085938 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: 114400 3302.9954 17722.4025 14700.5468 203.0084 -215697.4782 4150.1435 95.3420 0.0000 43019.7504 -132503.2893 247.2351 -175523.0397 -132194.7985 246.9817 -80.6048 -52.4547 749317.3504 11.1153 11.0154 PRESSURE: 114440 -318.503 112.935 34.7555 171.517 -331.585 73.5776 -45.6889 78.2512 -122.148 GPRESSURE: 114440 -282.91 119.47 87.268 28.722 -327.067 21.393 13.659 121.036 -69.8894 PRESSAVG: 114440 -6.97171 -84.831 115.19 -0.977907 -55.4423 -9.37426 54.2537 37.0458 -1.28949 GPRESSAVG: 114440 -9.31062 -84.4394 110.836 -10.9273 -53.032 -3.96847 61.234 35.8853 -0.913187 TIMING: 114440 CPU: 680.256, 0.0057412/step Wall: 680.256, 0.0057412/step, 0.000255165 hours remaining, 245.085938 MB of memory in use. ENERGY: 114440 3350.5403 17708.5349 14686.7240 189.0712 -215961.1049 4573.9548 95.2040 0.0000 42906.2242 -132450.8515 246.5827 -175357.0757 -132140.4548 246.0773 -257.4120 -226.6222 749540.1883 -21.2345 -21.0853 PRESSURE: 114480 -138.07 -12.9656 183.778 -16.5936 -358.865 -171.474 129.043 -203.466 -51.1688 GPRESSURE: 114480 -103.954 -43.3588 117.501 12.4489 -317.843 -165.156 60.8584 -88.6395 -30.2819 PRESSAVG: 114480 30.7912 -48.2321 66.4201 -32.0742 -78.6507 -46.8791 0.969584 -64.1848 38.623 GPRESSAVG: 114480 31.707 -46.1928 66.1616 -30.0528 -78.9975 -51.3152 4.80423 -63.4516 37.9883 TIMING: 114480 CPU: 680.485, 0.00572986/step Wall: 680.485, 0.00572986/step, 0.000190995 hours remaining, 245.085938 MB of memory in use. ENERGY: 114480 3356.5031 17688.8762 14655.1940 233.4093 -215900.6433 4607.3197 100.6434 0.0000 42729.9699 -132528.7277 245.5697 -175258.6976 -132218.6123 245.7530 -182.7013 -150.6929 749162.2099 -3.0788 -3.1007 PRESSURE: 114520 -361.092 -22.9737 -107.518 -53.9981 -61.0226 16.3463 -129.771 -60.2228 -195.205 GPRESSURE: 114520 -268.147 -22.2777 -78.3792 -86.625 -169.913 -53.1954 -89.7295 -20.5637 -95.1436 PRESSAVG: 114520 -36.1029 72.1905 79.5422 54.1118 -14.7475 -71.667 42.1127 -132.337 23.6781 GPRESSAVG: 114520 -32.2776 69.0146 76.8553 49.6885 -23.0225 -69.0644 36.9854 -132.476 26.9094 TIMING: 114520 CPU: 680.713, 0.00569679/step Wall: 680.713, 0.00569679/step, 0.000126595 hours remaining, 245.085938 MB of memory in use. ENERGY: 114520 3319.9954 17656.2994 14691.3192 194.0656 -216224.9252 4710.3670 115.2840 0.0000 42971.0922 -132566.5023 246.9555 -175537.5946 -132263.3755 246.4097 -205.7732 -177.7346 749828.5597 -9.0574 -9.4636 PRESSURE: 114560 8.85774 176.828 -4.62738 120.385 0.326259 -136.381 -9.66544 -190.618 61.4957 GPRESSURE: 114560 4.92163 249.201 -24.8014 112.195 46.6225 -21.4719 43.21 -211.751 128.145 PRESSAVG: 114560 -64.3604 22.5527 61.2248 -20.0047 -2.39541 21.427 47.2791 -44.7847 12.7183 GPRESSAVG: 114560 -72.9219 33.2521 66.2858 -18.7281 3.82156 21.6149 43.9959 -49.1781 15.8473 TIMING: 114560 CPU: 680.942, 0.00572524/step Wall: 680.942, 0.00572524/step, 6.36138e-05 hours remaining, 245.085938 MB of memory in use. ENERGY: 114560 3389.8855 17688.6794 14724.6496 226.3358 -216399.3325 4939.9541 109.1181 0.0000 42790.7936 -132529.9165 245.9193 -175320.7100 -132230.6922 246.3094 23.5599 59.8965 748688.3011 -18.0125 -17.7510 PRESSURE: 114600 27.731 174.355 -34.4765 149.272 21.6478 -13.0103 -32.5742 31.0786 -57.4748 GPRESSURE: 114600 107.486 105.099 -39.8267 110.916 10.8574 48.0245 64.6752 29.9066 -49.5067 PRESSAVG: 114600 -71.3197 99.3732 -3.81023 55.7825 75.269 34.3488 -7.43262 34.3732 36.1012 GPRESSAVG: 114600 -64.1448 96.2098 -3.26627 49.2589 73.2897 36.9273 -0.483205 42.7027 29.3509 TIMING: 114600 CPU: 681.17, 0.00570618/step Wall: 681.17, 0.00570618/step, 0 hours remaining, 245.085938 MB of memory in use. ENERGY: 114600 3317.5801 17680.3182 14673.0824 198.2837 -215966.0241 4736.4477 108.0674 0.0000 42733.0792 -132519.1655 245.5876 -175252.2447 -132222.5747 246.1670 -2.6987 22.9455 749977.7760 13.3502 12.8320 TCL: Setting parameter langevintemp to 250 TCL: Setting parameter langevinpistontemp to 250 TCL: Running for 600 steps PRESSURE: 114600 27.1966 177.189 -36.6741 152.106 25.8861 -14.6949 -34.772 29.3942 -61.7921 GPRESSURE: 114600 107.785 105.411 -40.1862 111.229 10.8358 48.2577 64.3155 30.14 -49.9958 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 114600 3317.5801 17680.3182 14673.0824 198.2837 -215966.0237 4736.4476 108.0674 0.0000 42731.9596 -132520.2849 245.5812 -175252.2445 -132223.5032 245.5812 -2.9031 22.8751 749977.7760 -2.9031 22.8751 PRESSURE: 114640 90.6533 -76.2772 -118.907 -75.9906 -254.093 -151.918 -121.915 -46.3976 -159.475 GPRESSURE: 114640 24.2463 -122.938 -142.251 129.154 -164.13 -110.747 -193.405 -49.4747 -82.3235 PRESSAVG: 114640 82.3385 17.7602 8.81959 9.28464 -111.535 -76.6166 9.83548 1.07876 -11.4781 GPRESSAVG: 114640 71.9308 10.3129 -1.07272 29.7264 -105.631 -82.8217 3.2871 1.5627 -7.08482 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114640 CPU: 681.413, 0.00575389/step Wall: 681.413, 0.00575389/step, 0.000895049 hours remaining, 245.093750 MB of memory in use. ENERGY: 114640 3288.2302 17705.8109 14657.0829 206.6290 -216105.3009 4765.4993 102.4240 0.0000 42829.1693 -132550.4554 246.1398 -175379.6247 -132246.0774 246.3249 -107.6385 -74.0690 749627.0209 -13.5580 -13.5949 PRESSURE: 114680 233.464 184.379 90.1037 183.224 -250.48 10.5614 122.452 77.1676 -307.414 GPRESSURE: 114680 197.766 154.998 119.928 153.061 -203.738 -24.9473 114.652 29.2066 -241.559 PRESSAVG: 114680 11.2913 1.28957 -93.5531 4.45914 39.1063 -16.8464 -71.6942 68.7669 12.5409 GPRESSAVG: 114680 18.0353 -1.255 -91.4486 -5.18201 37.3147 -15.8214 -70.652 67.1071 7.03887 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114680 CPU: 681.64, 0.00569206/step Wall: 681.64, 0.00569206/step, 0.000822186 hours remaining, 245.093750 MB of memory in use. ENERGY: 114680 3386.4285 17771.4519 14640.3139 202.3555 -216377.7037 5055.3451 100.6551 0.0000 42796.1924 -132424.9614 245.9503 -175221.1538 -132118.5507 246.5805 -108.1435 -82.5102 749668.1247 20.9795 20.7963 PRESSURE: 114720 -117.89 -68.3809 72.8612 -58.4897 -507.479 -84.3169 70.7415 -85.0331 -39.1621 GPRESSURE: 114720 -104.821 -12.167 76.3065 -57.2129 -440.023 -56.0829 145.99 -61.3923 -24.2193 PRESSAVG: 114720 107.638 -42.7723 34.3691 -48.033 -92.3963 39.9389 47.0458 74.0635 -41.3032 GPRESSAVG: 114720 112.893 -41.7198 39.3895 -43.4219 -99.3456 36.7754 47.2351 71.1497 -38.2428 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114720 CPU: 681.868, 0.00568842/step Wall: 681.868, 0.00568842/step, 0.000758456 hours remaining, 245.093750 MB of memory in use. ENERGY: 114720 3443.2103 17679.8869 14711.7404 213.4772 -216086.3776 4752.3345 106.1883 0.0000 42753.6356 -132425.9044 245.7057 -175179.5399 -132127.6585 246.5078 -221.5103 -189.6878 750461.2169 -8.6872 -8.2316 PRESSURE: 114760 180.62 -139.027 -20.4999 -90.0016 295.886 84.6351 -48.9124 65.6314 260.285 GPRESSURE: 114760 218.017 -206.765 -28.4267 -10.5064 303.719 81.6218 -33.9615 134.762 289.675 PRESSAVG: 114760 141.154 -99.1112 -68.3636 -64.0884 -121.72 -77.5235 -84.4246 -91.3142 -23.4217 GPRESSAVG: 114760 135.508 -92.68 -64.5634 -76.471 -115.365 -76.4695 -75.9351 -86.6963 -23.9614 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114760 CPU: 682.096, 0.00570941/step Wall: 682.096, 0.00570941/step, 0.000697817 hours remaining, 245.093750 MB of memory in use. ENERGY: 114760 3418.9441 17763.5424 14697.4088 198.1103 -216336.5276 4900.9285 108.4857 0.0000 42856.2621 -132392.8458 246.2955 -175249.1078 -132086.1629 246.0080 245.5968 270.4704 748621.5583 -1.3291 -1.2728 PRESSURE: 114800 246.037 -312.917 -158.196 -238.903 -74.0629 -101.053 -135.62 -97.4577 -102.532 GPRESSURE: 114800 347.705 -304.489 -233.28 -172.105 -107.214 -175.426 -138.407 60.5648 -74.212 PRESSAVG: 114800 80.5534 -152.359 -12.3711 -89.2536 -20.2024 -89.2578 -25.4625 -88.0085 26.066 GPRESSAVG: 114800 80.6288 -163.005 -13.5552 -83.0566 -22.8011 -89.8207 -36.3697 -93.2093 28.9692 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114800 CPU: 682.326, 0.00573521/step Wall: 682.326, 0.00573521/step, 0.000637245 hours remaining, 245.093750 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: 114800 3364.1726 17725.0228 14655.9109 213.2988 -216500.8380 4871.4637 111.3346 0.0000 43151.4998 -132408.1349 247.9923 -175559.6346 -132101.6648 246.3995 23.1475 55.4263 747767.0537 28.8057 28.9323 PRESSURE: 114840 141.556 129.407 -133.279 170.873 201.187 9.68348 -46.3717 34.1421 352.057 GPRESSURE: 114840 200.053 215.859 -88.3798 65.0417 231.6 11.5623 40.1836 31.3239 346.512 PRESSAVG: 114840 36.053 30.827 -22.5005 92.9574 -38.3095 -158.656 36.3114 -154.524 7.61447 GPRESSAVG: 114840 40.535 38.0079 -21.3676 92.583 -40.3964 -152.17 34.5467 -162.323 6.66272 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114840 CPU: 682.556, 0.00575024/step Wall: 682.556, 0.00575024/step, 0.000575024 hours remaining, 245.093750 MB of memory in use. ENERGY: 114840 3363.1523 17756.0270 14694.7013 207.2953 -216658.8834 5134.5151 100.9881 0.0000 42973.7519 -132428.4525 246.9707 -175402.2044 -132125.2243 246.9261 231.6001 259.3883 747209.0174 1.7860 2.2671 PRESSURE: 114880 -167.923 -53.8284 112.23 -74.326 53.2789 -82.2221 231.796 -75.9536 -128.855 GPRESSURE: 114880 -82.2219 -135.344 64.649 -39.1254 -4.02234 -122.623 166.159 -45.9046 -67.0015 PRESSAVG: 114880 -10.6389 -80.942 -236.629 -68.885 19.6817 -68.6909 -133.947 -55.5604 42.8662 GPRESSAVG: 114880 -9.85754 -81.452 -233.708 -72.1235 18.5761 -71.0325 -131.236 -47.3241 41.7076 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114880 CPU: 682.787, 0.00579479/step Wall: 682.787, 0.00579479/step, 0.000515093 hours remaining, 245.093750 MB of memory in use. ENERGY: 114880 3364.0209 17818.2456 14663.1444 197.1298 -216251.3620 4760.6972 102.4904 0.0000 42961.5200 -132384.1137 246.9004 -175345.6337 -132073.6747 246.7184 -81.1665 -51.0819 748231.4883 17.3030 16.8087 PRESSURE: 114920 -57.6651 24.7135 -258.585 12.7961 96.4791 64.1061 -169.078 86.4691 -265.821 GPRESSURE: 114920 -35.8456 -156.039 -184.123 -21.2191 115.021 6.64425 -133.319 235.353 -234.977 PRESSAVG: 114920 -91.9102 118.496 -199.092 97.4623 40.9529 -36.3218 -82.5347 -19.1463 -40.656 GPRESSAVG: 114920 -101.293 114.241 -207.625 100.055 49.3082 -36.3277 -74.8184 -22.3726 -39.1808 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114920 CPU: 683.016, 0.00571526/step Wall: 683.016, 0.00571526/step, 0.00044452 hours remaining, 245.093750 MB of memory in use. ENERGY: 114920 3367.3679 17731.9049 14744.3427 213.4507 -215723.2371 4512.6348 102.9948 0.0000 42722.7600 -132327.7814 245.5283 -175050.5414 -132027.8433 246.5281 -75.6690 -51.9338 750200.0020 -30.5377 -30.3887 PRESSURE: 114960 -40.3344 71.89 7.57636 51.8623 -23.0914 -9.50133 72.6851 -26.3575 82.9111 GPRESSURE: 114960 0.838803 110.299 -20.8 87.5196 18.8 -31.5924 43.7818 18.5222 95.1907 PRESSAVG: 114960 -28.5042 57.8212 -58.6588 44.0656 -28.0331 26.2761 11.8009 27.282 -13.9883 GPRESSAVG: 114960 -26.4318 64.1085 -59.0717 48.8967 -28.1426 29.6426 0.329541 32.1455 -15.0114 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114960 CPU: 683.244, 0.00571196/step Wall: 683.244, 0.00571196/step, 0.000380797 hours remaining, 245.093750 MB of memory in use. ENERGY: 114960 3462.9886 17742.2396 14674.8305 208.4626 -216238.6949 4826.2065 104.8144 0.0000 42907.7508 -132311.4018 246.5914 -175219.1526 -132016.4312 246.2839 6.4951 38.2765 748569.9733 -23.5085 -23.1953 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 115000 WRITING COORDINATES TO RESTART FILE AT STEP 115000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 115000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 115000 115.045 -70.735 -156.3 -92.2606 -51.212 118.363 -75.2179 118.992 154.564 GPRESSURE: 115000 67.2132 -89.5361 -133.245 -107.792 24.0289 80.516 -3.63298 25.4669 218.174 PRESSAVG: 115000 13.7488 9.49547 -57.1954 -16.0648 80.326 6.90926 11.4389 -14.9241 46.5014 GPRESSAVG: 115000 10.7083 7.2395 -55.5498 -19.9364 81.665 -2.41092 19.481 -15.3076 47.738 TIMING: 115000 CPU: 683.667, 0.0105578/step Wall: 683.667, 0.0105578/step, 0.000586545 hours remaining, 245.093750 MB of memory in use. ENERGY: 115000 3374.7348 17845.1739 14705.1443 196.5388 -215982.1261 4613.9315 103.1868 0.0000 43014.1112 -132129.3047 247.2027 -175143.4159 -131828.7148 246.8832 72.7988 103.1388 747916.6908 46.8587 46.7038 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 115000 PRESSURE: 115040 -36.9901 -187.997 16.9808 -222.297 175.479 -142.252 56.466 -156.7 220.822 GPRESSURE: 115040 76.9003 -117.82 -79.3094 -103.994 121.298 -86.2463 29.592 -80.7615 261.69 PRESSAVG: 115040 -68.2515 -79.0351 -49.6371 -103.871 -10.9442 -97.8841 22.7019 -92.8915 -24.0677 GPRESSAVG: 115040 -59.5433 -80.0525 -47.2894 -105.132 -17.6022 -94.3415 21.026 -91.4977 -25.0223 TIMING: 115040 CPU: 683.896, 0.00572222/step Wall: 683.896, 0.00572222/step, 0.000254321 hours remaining, 245.093750 MB of memory in use. ENERGY: 115040 3355.2559 17803.3472 14739.4660 225.4509 -216016.6540 4724.4843 104.0573 0.0000 42960.5877 -132104.0047 246.8951 -175064.5924 -131804.1154 247.0194 119.7703 153.2959 748500.7066 -34.4212 -34.0559 PRESSURE: 115080 375.174 49.8521 202.955 6.54746 -98.7436 -136.23 153.223 -113.77 181.423 GPRESSURE: 115080 349.01 23.2605 133.766 -111.172 1.65963 -186.315 52.4588 -98.3551 200.605 PRESSAVG: 115080 63.6682 -151.789 -44.2609 -189.812 -80.1727 -100.165 -48.5005 -93.3218 34.6422 GPRESSAVG: 115080 59.7364 -143.499 -48.8359 -190.487 -80.1008 -95.8864 -50.7205 -107.153 37.8591 TIMING: 115080 CPU: 684.125, 0.00572289/step Wall: 684.125, 0.00572289/step, 0.000190763 hours remaining, 245.093750 MB of memory in use. ENERGY: 115080 3336.3244 17815.2468 14717.1194 200.5919 -215798.4356 4616.4502 104.9445 0.0000 42984.5864 -132023.1721 247.0330 -175007.7585 -131725.0165 247.5652 152.6176 183.7585 748873.1114 6.0459 5.8315 PRESSURE: 115120 -267.345 -174.89 253.626 -179.591 0.837907 -56.4458 162.941 15.7023 -211.542 GPRESSURE: 115120 -194.722 -181.726 274.442 -41.6543 -32.3446 -4.21526 26.7832 -28.4782 -150.851 PRESSAVG: 115120 14.9496 -8.03371 93.5249 -33.4437 -18.7209 -118.619 13.3191 -68.7597 -8.88282 GPRESSAVG: 115120 14.5533 -12.2722 96.1037 -33.5854 -14.5914 -116.161 8.35096 -56.3007 -13.3686 TIMING: 115120 CPU: 684.352, 0.00568194/step Wall: 684.352, 0.00568194/step, 0.000126265 hours remaining, 245.093750 MB of memory in use. ENERGY: 115120 3328.6964 17804.0913 14701.1698 220.0357 -216013.7202 4649.3182 103.9295 0.0000 43132.2638 -132074.2156 247.8817 -175206.4794 -131765.7328 246.8564 -159.3497 -125.9726 750196.0659 -4.2180 -4.4689 PRESSURE: 115160 -133.166 -82.1644 16.9238 -19.3067 -55.2046 204.002 -36.3388 248.059 -186.539 GPRESSURE: 115160 -150.143 -125.509 96.4418 -116.1 25.0509 222.844 -44.025 242.453 -158.531 PRESSAVG: 115160 -18.6871 -59.5798 68.7314 -32.5901 60.4608 -101.911 -10.3566 -41.7786 54.4166 GPRESSAVG: 115160 -17.7731 -70.6387 62.7981 -26.4484 61.1499 -105.075 0.369396 -42.9445 53.4166 TIMING: 115160 CPU: 684.579, 0.00568793/step Wall: 684.579, 0.00568793/step, 6.31992e-05 hours remaining, 245.093750 MB of memory in use. ENERGY: 115160 3390.5605 17717.3604 14739.2810 195.3185 -216233.7957 4918.1852 107.6613 0.0000 43212.0678 -131953.3609 248.3403 -175165.4288 -131645.0169 247.6163 -124.9699 -94.5410 748935.5388 32.0635 32.2645 PRESSURE: 115200 -232.526 -162.684 17.2088 -48.3246 86.8789 -52.0908 0.318007 -26.2193 -107.647 GPRESSURE: 115200 -185.237 -177.496 98.3613 14.061 103.733 -40.1593 -83.8465 95.1284 -82.054 PRESSAVG: 115200 22.8285 -43.391 18.8783 44.6342 20.1221 -67.1622 -9.5326 -31.0492 -35.8787 GPRESSAVG: 115200 22.4922 -50.4542 26.3008 39.3309 19.2639 -70.9779 -12.7722 -30.4516 -34.8273 TIMING: 115200 CPU: 684.808, 0.00570688/step Wall: 684.808, 0.00570688/step, 0 hours remaining, 245.093750 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: 115200 3403.1492 17843.3405 14791.9189 193.9084 -216197.4816 4783.0130 105.8649 0.0000 43200.6103 -131875.6765 248.2745 -175076.2868 -131570.1747 247.9501 -84.4315 -54.5195 748528.6379 2.3573 2.3096 TCL: Setting parameter langevintemp to 251 TCL: Setting parameter langevinpistontemp to 251 TCL: Running for 600 steps PRESSURE: 115200 -231.376 -162.616 18.4289 -48.2565 88.4054 -51.8257 1.53814 -25.9542 -110.951 GPRESSURE: 115200 -184.908 -177.299 98.3971 14.2578 104.11 -40.0139 -83.8107 95.2739 -82.6034 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 115200 3403.1492 17843.3405 14791.9189 193.9084 -216197.4810 4783.0130 105.8649 0.0000 43199.4983 -131876.7879 248.2681 -175076.2862 -131574.0814 248.2681 -84.6405 -54.4669 748528.6379 -84.6405 -54.4669 PRESSURE: 115240 58.3596 -120.178 -60.1982 -46.4258 -22.8612 -104.79 -65.2242 -135.323 39.9814 GPRESSURE: 115240 126.58 -8.42616 -117.028 -45.4289 -12.9993 -199.218 1.15666 -60.226 39.8243 PRESSAVG: 115240 -55.7837 -125.092 -7.86233 -13.2064 80.1951 -40.9842 -19.2309 -48.0262 26.6897 GPRESSAVG: 115240 -51.2098 -105.71 -15.2078 -14.9065 74.5559 -40.0456 -18.9318 -45.7675 27.5223 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 115240 CPU: 685.051, 0.00575711/step Wall: 685.051, 0.00575711/step, 0.000895551 hours remaining, 245.093750 MB of memory in use. ENERGY: 115240 3420.7086 17831.8554 14737.9204 227.1162 -216061.2467 4903.6608 103.3149 0.0000 43079.9832 -131756.6872 247.5813 -174836.6704 -131450.2710 247.8353 25.1599 51.1349 748270.2084 17.0337 16.9562 PRESSURE: 115280 -162.125 117.243 -29.5395 146.117 158.802 66.8353 -74.5696 11.0236 -91.3495 GPRESSURE: 115280 -178.632 32.8586 -49.1969 86.7179 229.989 0.354327 -99.0927 7.98685 -53.954 PRESSAVG: 115280 21.1934 -35.7275 -50.7713 10.0059 20.4095 -39.4173 -66.3651 -90.0832 0.0375956 GPRESSAVG: 115280 8.13344 -46.9689 -49.9531 6.75775 29.6875 -33.5946 -59.723 -83.9511 4.93515 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 115280 CPU: 685.279, 0.00570996/step Wall: 685.279, 0.00570996/step, 0.000824772 hours remaining, 245.093750 MB of memory in use. ENERGY: 115280 3446.8468 17712.0996 14760.1212 207.2145 -215664.0908 4632.6245 105.3956 0.0000 43017.5397 -131782.2489 247.2224 -174799.7886 -131477.0802 246.9187 -31.5575 -0.8656 748946.2231 13.8802 14.2520 PRESSURE: 115320 -105.862 -52.7251 -23.8427 -63.4033 79.0182 -94.4826 -107.171 -37.1734 -51.4786 GPRESSURE: 115320 -12.333 -112.876 -18.5686 -44.3715 106.527 -133.434 -141.024 -70.9012 -79.0661 PRESSAVG: 115320 -112.373 -81.3517 -12.4577 -66.6781 118.091 -97.4145 -75.7383 -100.494 -9.82042 GPRESSAVG: 115320 -101.271 -72.9837 -8.22565 -55.5855 107.589 -100.883 -76.6242 -107.773 -11.3141 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 115320 CPU: 685.508, 0.00573161/step Wall: 685.508, 0.00573161/step, 0.000764214 hours remaining, 245.093750 MB of memory in use. ENERGY: 115320 3402.2966 17813.2097 14658.7843 203.7351 -215882.7581 4806.4860 109.7144 0.0000 43163.0198 -131725.5120 248.0585 -174888.5319 -131422.9111 247.9459 -26.1073 5.0426 748322.3071 -1.3674 -1.6653 PRESSURE: 115360 -134.916 -111.032 32.0561 -157.663 11.8942 -139.933 -57.401 -11.1709 -299.636 GPRESSURE: 115360 -79.7173 -86.3201 50.2289 -178.963 111.018 -189.868 -75.0058 23.9947 -352.438 PRESSAVG: 115360 -90.0035 -73.1072 50.4882 -112.556 100.701 -102.482 -40.936 -6.34068 82.9754 GPRESSAVG: 115360 -88.2921 -87.3812 52.4782 -121.306 110.094 -100.209 -40.2463 -18.3636 72.6597 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 115360 CPU: 685.737, 0.00571433/step Wall: 685.737, 0.00571433/step, 0.000698418 hours remaining, 245.093750 MB of memory in use. ENERGY: 115360 3377.5958 17839.0248 14730.2647 196.2797 -215685.1111 4555.8705 105.1309 0.0000 43179.2715 -131701.6732 248.1519 -174880.9447 -131393.7370 247.8047 -140.8859 -107.0459 748470.6574 31.2243 31.4872 PRESSURE: 115400 -291.001 -82.5098 124.709 -115.22 -75.2847 200.275 88.6522 322.657 -114.224 GPRESSURE: 115400 -255.269 -61.1419 75.3621 -99.8829 -80.5969 80.569 55.7885 279.267 -79.3185 PRESSAVG: 115400 -28.9292 -30.3878 123.477 -67.8029 -6.94764 -124.617 65.707 1.08864 -27.8282 GPRESSAVG: 115400 -31.2344 -20.8027 127.467 -58.3701 -13.2631 -125.278 54.4236 12.6726 -19.6975 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 115400 CPU: 685.965, 0.00570994/step Wall: 685.965, 0.00570994/step, 0.000634438 hours remaining, 245.093750 MB of memory in use. ENERGY: 115400 3425.6269 17907.5082 14714.5157 216.4150 -215404.0017 4329.4540 110.0510 0.0000 43113.9202 -131586.5108 247.7763 -174700.4309 -131285.5869 247.5480 -160.1697 -138.3950 749558.6966 -21.2350 -21.3983 PRESSURE: 115440 42.8237 84.6066 66.6091 72.1267 -205.257 -345.015 51.2815 -248.362 -150.69 GPRESSURE: 115440 23.3763 37.1374 96.7839 108.645 -122.412 -314.144 26.8148 -219.087 -121.969 PRESSAVG: 115440 54.1309 -18.0859 17.4351 -40.3458 84.183 -15.1835 -7.82499 110.817 -19.7254 GPRESSAVG: 115440 56.3582 -32.6415 17.1061 -44.6511 84.8733 -15.84 -1.33937 101.656 -20.7583 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 115440 CPU: 686.193, 0.00568759/step Wall: 686.193, 0.00568759/step, 0.000568759 hours remaining, 245.093750 MB of memory in use. ENERGY: 115440 3448.6187 17791.9406 14708.8616 192.7739 -215904.8504 4848.1688 112.7368 0.0000 43393.6959 -131408.0542 249.3842 -174801.7501 -131100.7862 248.1770 -104.3743 -73.6682 748825.5972 39.5295 40.1577 PRESSURE: 115480 -118.373 -86.798 15.9202 -77.8749 -98.0464 -15.236 -27.0407 9.95462 -145.672 GPRESSURE: 115480 -11.9296 -36.4078 14.065 -64.0477 -104.05 102.304 -122.127 -6.5453 -158.55 PRESSAVG: 115480 -35.903 -65.6559 19.9036 -70.0499 36.9079 -159.114 -5.54018 -93.6358 79.3779 GPRESSAVG: 115480 -36.2094 -40.7493 16.9339 -70.9556 36.0383 -156.894 -12.5332 -95.8716 82.159 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 115480 CPU: 686.42, 0.00568409/step Wall: 686.42, 0.00568408/step, 0.000505252 hours remaining, 245.093750 MB of memory in use. ENERGY: 115480 3370.9209 17853.4393 14783.8858 211.5354 -215939.4313 4796.4127 109.8472 0.0000 43410.9729 -131402.4173 249.4835 -174813.3901 -131097.9121 248.9533 -120.6972 -91.5099 748632.0479 26.7943 27.3293 PRESSURE: 115520 -191.505 -66.5728 -3.902 -64.1849 104.911 68.8139 -85.6867 62.5832 -792.575 GPRESSURE: 115520 -131.537 -120.87 2.13827 -93.5015 148.338 8.9462 -15.8511 175.547 -801.394 PRESSAVG: 115520 9.99362 -9.82711 -18.9351 4.06905 41.4245 -102.765 -81.5218 -98.2353 -24.8691 GPRESSAVG: 115520 4.92769 -18.9339 -23.7243 -1.72474 46.0852 -111.228 -69.0979 -79.073 -24.3452 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 115520 CPU: 686.647, 0.00567766/step Wall: 686.647, 0.00567767/step, 0.000441596 hours remaining, 245.093750 MB of memory in use. ENERGY: 115520 3393.6142 17866.9031 14734.8084 202.4060 -216050.5798 4918.1817 115.4980 0.0000 43477.3669 -131341.8016 249.8650 -174819.1685 -131040.4219 248.9547 -293.0563 -261.5310 748026.4134 8.8497 8.8893 PRESSURE: 115560 -211.764 -270.618 79.7848 -266.616 -165.975 -269.047 28.3229 -233.831 -346.383 GPRESSURE: 115560 -214.581 -230.042 68.5061 -267.762 -165.593 -355.92 -53.8398 -125.304 -254.178 PRESSAVG: 115560 -22.4917 -105.257 52.1568 -105.932 -3.31346 -71.9322 -27.7422 -78.0387 -16.4585 GPRESSAVG: 115560 -14.7643 -101.288 50.7817 -100.372 -5.64895 -67.7735 -29.2408 -89.8336 -21.2997 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 115560 CPU: 686.876, 0.00571621/step Wall: 686.876, 0.00571621/step, 0.000381081 hours remaining, 245.093750 MB of memory in use. ENERGY: 115560 3346.1156 17882.8094 14805.3530 186.7432 -215674.3654 4651.4777 107.0802 0.0000 43332.4191 -131362.3671 249.0320 -174694.7861 -131051.7443 249.3414 -241.3739 -211.4507 748889.4686 -14.0879 -13.9043 PRESSURE: 115600 -95.1952 -79.7784 -3.84432 -32.4331 -326.463 84.9711 -24.7135 153.527 -149.454 GPRESSURE: 115600 -99.1512 -81.7178 -25.7845 -38.2737 -262.335 71.374 65.7803 42.7314 -106.334 PRESSAVG: 115600 -32.7614 -97.6871 33.2715 -79.6691 -28.2532 -15.4751 12.0943 64.6051 4.78664 GPRESSAVG: 115600 -32.4537 -102.802 43.0259 -80.1413 -24.5357 -10.3702 11.0992 61.0245 2.47278 TIMING: 115600 CPU: 687.104, 0.00570758/step Wall: 687.104, 0.00570759/step, 0.000317088 hours remaining, 245.093750 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: 115600 3436.0142 17768.9869 14819.1570 223.1208 -215499.9820 4351.7520 100.3072 0.0000 43459.1452 -131341.4986 249.7603 -174800.6438 -131031.5618 248.9823 -190.3707 -155.9402 748895.1025 -18.7426 -18.1722 PRESSURE: 115640 25.7431 -182.141 -122.1 -94.3125 -101.622 -207.441 -171.038 -195.405 -61.4237 GPRESSURE: 115640 23.9741 -182.117 -17.8733 -69.3112 -28.2598 -237.198 -254.4 -69.6689 -50.6203 PRESSAVG: 115640 84.9459 -129.104 49.806 -58.1577 -29.1881 10.2681 5.21145 45.8627 -17.3644 GPRESSAVG: 115640 78.106 -126.84 49.0781 -58.0807 -31.2112 9.59297 2.70129 43.4701 -9.03524 TIMING: 115640 CPU: 687.333, 0.00572844/step Wall: 687.333, 0.00572844/step, 0.000254597 hours remaining, 245.093750 MB of memory in use. ENERGY: 115640 3408.4292 17845.1514 14772.1604 207.3950 -215485.2947 4483.8317 100.3860 0.0000 43329.8530 -131338.0880 249.0173 -174667.9410 -131024.7756 249.0311 -45.7677 -18.3020 747965.1725 12.7978 12.6198 PRESSURE: 115680 141.741 -105.461 286.23 6.14703 -63.1477 352.991 221.334 377.971 -53.3784 GPRESSURE: 115680 125.739 -8.18041 284.416 -52.4377 24.7855 344.692 176.947 380.897 -21.624 PRESSAVG: 115680 25.4913 -124.397 26.4498 -18.639 36.4082 121.85 -38.2176 141.268 -6.45346 GPRESSAVG: 115680 25.4572 -136.63 23.6178 -17.5742 37.2243 121.628 -46.3888 148.071 -5.9106 TIMING: 115680 CPU: 687.559, 0.00565349/step Wall: 687.559, 0.00565349/step, 0.00018845 hours remaining, 245.093750 MB of memory in use. ENERGY: 115680 3387.4273 17850.4129 14757.9148 233.4156 -215686.5912 4604.0574 106.3551 0.0000 43445.1224 -131301.8857 249.6797 -174747.0080 -130987.2754 248.5784 8.4050 42.9667 748781.2903 18.4820 18.9236 PRESSURE: 115720 -111.711 -160.988 76.7598 -98.4444 -103.439 80.4595 64.7716 88.8585 126.414 GPRESSURE: 115720 -118.132 -106.311 42.3539 -134.603 -51.9347 42.4935 125.819 -16.3692 163.102 PRESSAVG: 115720 5.14942 -129.085 67.0153 -41.9329 -53.7243 -37.881 36.4303 -20.3016 48.5864 GPRESSAVG: 115720 9.8875 -118.776 59.2245 -48.3519 -59.9426 -40.2268 51.0548 -15.1244 49.0007 TIMING: 115720 CPU: 687.788, 0.00572466/step Wall: 687.788, 0.00572465/step, 0.000127215 hours remaining, 245.093750 MB of memory in use. ENERGY: 115720 3364.9796 17873.2600 14762.2127 219.6463 -215516.2524 4533.3233 104.7168 0.0000 43301.5269 -131356.5867 248.8545 -174658.1136 -131048.0911 248.7808 -29.5786 -2.3216 749375.4365 0.0039 -0.3514 PRESSURE: 115760 -153.686 42.1397 -70.4618 62.6698 -34.6776 26.243 -39.3214 19.5269 10.0657 GPRESSURE: 115760 -60.2762 52.657 -30.7191 38.1311 -30.3005 62.8118 -25.7098 95.6191 -11.0225 PRESSAVG: 115760 -23.1256 -108.417 2.84145 -70.6346 55.0475 19.9849 12.9982 22.2042 -50.6011 GPRESSAVG: 115760 -27.2202 -109.188 9.71496 -67.5622 54.5475 14.9293 4.91432 22.832 -45.7726 TIMING: 115760 CPU: 688.016, 0.00569097/step Wall: 688.016, 0.00569098/step, 6.32331e-05 hours remaining, 245.093750 MB of memory in use. ENERGY: 115760 3391.1698 17938.0626 14698.8463 215.7945 -215374.4085 4519.2241 105.3648 0.0000 43094.8966 -131411.0499 247.6670 -174505.9465 -131107.0060 248.8462 -59.4326 -33.8664 749302.3879 -6.2264 -6.1484 PRESSURE: 115800 222.067 -230.113 118.025 -208.257 -246.91 261.026 147.177 204.981 -266.472 GPRESSURE: 115800 160.879 -114.325 85.9097 -147.269 -127.497 177.729 123.788 148.831 -266.8 PRESSAVG: 115800 -86.7358 -8.2453 -12.4366 15.1879 -13.9437 138.636 20.7822 116.17 59.6075 GPRESSAVG: 115800 -87.3147 -1.57074 -8.12543 20.5086 -8.97708 136.879 15.1065 112.975 54.7124 TIMING: 115800 CPU: 688.244, 0.00569625/step Wall: 688.244, 0.00569624/step, 0 hours remaining, 245.093750 MB of memory in use. ENERGY: 115800 3366.0872 17935.8801 14770.1184 203.1640 -215362.8426 4450.8003 104.4554 0.0000 43206.2963 -131326.0409 248.3072 -174532.3372 -131013.9659 248.5025 -97.1048 -77.8061 749373.0531 -13.6907 -13.8598 TCL: Setting parameter langevintemp to 252 TCL: Setting parameter langevinpistontemp to 252 TCL: Running for 600 steps PRESSURE: 115800 222.041 -228.833 118.238 -206.977 -252.925 261.75 147.39 205.706 -267.434 GPRESSURE: 115800 161.619 -114.453 85.8211 -147.398 -128.177 177.213 123.7 148.314 -267.025 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 115800 3366.0872 17935.8801 14770.1184 203.1640 -215362.8421 4450.8003 104.4554 0.0000 43205.2053 -131327.1314 248.3009 -174532.3368 -131017.5423 248.3009 -99.4396 -77.8609 749373.0531 -99.4396 -77.8609 PRESSURE: 115840 -294.803 -17.5636 6.7144 15.969 -245.291 310.082 28.305 194.776 -161.251 GPRESSURE: 115840 -237.77 10.4647 -49.418 -126.11 -187.454 309.251 -84.6641 114.358 -177.243 PRESSAVG: 115840 70.4271 -28.4042 59.4869 -4.29542 -75.8083 81.731 89.046 -6.72239 16.4114 GPRESSAVG: 115840 68.8469 -37.0736 55.113 -12.2852 -71.4922 86.7637 85.695 -8.38244 13.5142 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 115840 CPU: 688.485, 0.00570643/step Wall: 688.485, 0.00570642/step, 0.000887666 hours remaining, 245.093750 MB of memory in use. ENERGY: 115840 3447.2693 17787.9323 14757.6843 210.7085 -215551.4323 4576.9255 109.7201 0.0000 43298.0075 -131363.1846 248.8342 -174661.1922 -131052.7527 248.8617 -233.7818 -200.8222 748910.7423 3.6767 3.6230 PRESSURE: 115880 631.142 -217.422 -219.186 -168.898 231.506 50.1051 -215.699 -25.4811 -131.638 GPRESSURE: 115880 626.105 -170.848 -288.826 -106.205 192.715 5.60552 -125.831 20.9222 -4.44973 PRESSAVG: 115880 108.563 -191.481 -98.3826 -146.94 -41.2981 81.5637 -92.6029 -27.4477 -51.8326 GPRESSAVG: 115880 112.037 -186.3 -102.982 -137.804 -46.9007 84.6464 -78.0188 -26.9844 -49.3606 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 115880 CPU: 688.714, 0.00574488/step Wall: 688.714, 0.00574488/step, 0.000829816 hours remaining, 245.093750 MB of memory in use. ENERGY: 115880 3316.0402 17949.3492 14741.4574 210.0771 -215740.3867 4806.5127 103.9259 0.0000 43285.0439 -131327.9803 248.7597 -174613.0242 -131028.0400 248.8208 243.6700 271.4567 748151.8891 5.1441 5.2584 PRESSURE: 115920 -81.8701 16.9294 -17.8547 40.6021 475.474 232.712 24.8046 216.396 260.808 GPRESSURE: 115920 -7.82971 -2.00239 48.9666 12.5271 493.654 254.407 64.0292 103.727 268.465 PRESSAVG: 115920 -6.05815 -45.5685 -14.533 -13.2973 45.2354 161.504 13.148 115.243 49.3363 GPRESSAVG: 115920 0.636427 -52.3759 -16.5516 -15.4314 42.4434 158.147 8.9212 116.472 45.6594 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 115920 CPU: 688.943, 0.00570308/step Wall: 688.943, 0.00570308/step, 0.000760411 hours remaining, 245.093750 MB of memory in use. ENERGY: 115920 3342.0499 17930.7864 14707.9782 220.3674 -215721.3656 4850.0988 103.1684 0.0000 43261.5213 -131305.3952 248.6246 -174566.9166 -131002.7927 249.0942 218.1372 251.4297 747290.7595 29.5045 29.5798 PRESSURE: 115960 529.395 -106.281 -52.1628 -100.366 467.647 200.484 -27.5326 152.501 120.727 GPRESSURE: 115960 508.377 -58.5537 41.2114 -82.4364 466.509 187.286 -114.292 28.4233 200.718 PRESSAVG: 115960 33.2408 -47.9647 54.1098 -38.7395 30.2925 77.3559 90.4974 46.7075 -3.82372 GPRESSAVG: 115960 29.5823 -42.0373 64.1081 -46.5786 32.9386 77.4174 75.9004 57.0197 -0.950838 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 115960 CPU: 689.17, 0.00569859/step Wall: 689.17, 0.00569859/step, 0.000696495 hours remaining, 245.093750 MB of memory in use. ENERGY: 115960 3383.0725 18050.1464 14762.7596 207.2138 -215638.9863 4644.1741 104.5791 0.0000 43185.5542 -131301.4866 248.1880 -174487.0408 -130998.2439 248.5671 372.5894 391.8683 747377.0803 19.9032 20.5233 PRESSURE: 116000 188.613 128.432 262.654 134.865 -128.179 -57.541 268.604 -82.8837 135.946 GPRESSURE: 116000 237.63 87.9111 242.288 -0.262379 -115.12 -65.8322 195.79 22.0284 168.568 PRESSAVG: 116000 27.2295 -35.8673 34.2485 -28.717 -59.3549 85.6629 46.9326 42.7373 9.08298 GPRESSAVG: 116000 24.2348 -46.8274 27.4754 -15.499 -56.8089 81.4647 60.2196 37.5418 9.33111 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 116000 CPU: 689.401, 0.00575303/step Wall: 689.401, 0.00575302/step, 0.000639225 hours remaining, 245.093750 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: 116000 3450.6639 17901.6953 14688.6403 226.0277 -215359.8039 4579.1623 104.3083 0.0000 43163.4613 -131245.8447 248.0610 -174409.3060 -130950.0542 248.4407 65.4599 97.0259 748233.4780 -7.6808 -7.7477 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 116000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 116000 WRITING COORDINATES TO RESTART FILE AT STEP 116000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 116000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 116040 -107.34 -220.636 -83.3896 -196.111 296.504 -28.0573 -92.6587 8.51499 -123.321 GPRESSURE: 116040 -101.677 -59.9986 -76.3731 -124.019 344.579 -38.0537 -161.763 -136.828 -86.0627 PRESSAVG: 116040 -39.546 -101.949 83.6418 -84.0466 -6.4545 36.3989 81.897 53.6398 -32.1267 GPRESSAVG: 116040 -40.1455 -92.3379 79.4507 -88.1103 -6.00958 45.6758 80.9954 39.0992 -32.5501 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 116040 CPU: 689.699, 0.00746059/step Wall: 689.699, 0.00746059/step, 0.000746059 hours remaining, 245.093750 MB of memory in use. ENERGY: 116040 3369.1039 17978.9208 14702.1166 220.8107 -215909.7289 4813.1620 106.4123 0.0000 43449.9983 -131269.2043 249.7077 -174719.2026 -130966.1454 248.8367 21.9478 52.2796 748464.2502 -26.0424 -26.2351 PRESSURE: 116080 -2.66188 -125.585 102.284 -93.7328 -257.589 -94.8142 28.9752 -7.31644 10.2548 GPRESSURE: 116080 55.8917 -124.885 198.544 -174.613 -227.634 -51.48 -55.1798 -93.1368 22.4783 PRESSAVG: 116080 -41.6746 19.6222 30.6962 43.0221 64.2761 -186.436 -2.84885 -134.963 74.5496 GPRESSAVG: 116080 -38.6087 18.2319 30.3687 43.7071 62.0375 -193.993 -0.662242 -117.822 73.7812 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 116080 CPU: 689.927, 0.00570448/step Wall: 689.927, 0.00570448/step, 0.000507065 hours remaining, 245.093750 MB of memory in use. ENERGY: 116080 3459.7148 17870.8253 14677.6108 212.7447 -215587.0142 4738.1809 103.2760 0.0000 43343.3826 -131181.2790 249.0950 -174524.6616 -130883.7570 249.5191 -83.3321 -49.7546 749604.4406 32.3837 32.4034 LDB: ============= START OF LOAD BALANCING ============== 702.559 LDB: ============== END OF LOAD BALANCING =============== 702.56 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 702.561 PRESSURE: 116120 -192.217 -97.0346 25.2679 -21.8604 -159.442 191.624 -85.0142 339.881 210.513 GPRESSURE: 116120 -111.298 12.3251 -100.408 37.5731 -47.6462 95.352 63.6273 376.696 96.8837 PRESSAVG: 116120 -9.32313 -109.96 15.5989 -52.3552 12.111 -41.9764 -80.0144 85.26 -51.8413 GPRESSAVG: 116120 -8.14978 -106.995 19.7085 -54.8567 8.73778 -37.2656 -79.9966 71.9371 -49.0244 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 116120 CPU: 690.16, 0.00581544/step Wall: 690.16, 0.00581544/step, 0.000452312 hours remaining, 244.937500 MB of memory in use. ENERGY: 116120 3312.5968 17924.5334 14707.8462 218.4327 -215222.8795 4337.3687 96.3163 0.0000 43517.3366 -131108.4488 250.0947 -174625.7854 -130798.9097 249.9434 -47.0485 -20.6869 749813.4554 -16.3511 -16.1455 PRESSURE: 116160 -256.248 -92.5572 76.2916 -38.9104 16.4253 11.4617 -29.4624 138.588 134.66 GPRESSURE: 116160 -224.577 -119.965 135.321 -184.175 3.24186 -26.4972 -26.6995 152.594 200.175 PRESSAVG: 116160 7.44331 -176.342 94.0339 -105.672 89.1778 -112.376 -27.2957 32.6347 21.1808 GPRESSAVG: 116160 5.16859 -180.942 95.8433 -103.626 95.691 -118.559 -23.0081 37.3647 17.7546 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 116160 CPU: 690.389, 0.00573123/step Wall: 690.389, 0.00573124/step, 0.000382082 hours remaining, 245.101562 MB of memory in use. ENERGY: 116160 3367.4903 17975.3572 14711.2107 214.4051 -215283.1655 4575.9768 101.5986 0.0000 43247.5551 -131089.5716 248.5443 -174337.1267 -130789.0466 249.1481 -35.0541 -7.0533 749437.8461 39.2673 39.5381 PRESSURE: 116200 144.8 -136.432 -69.902 -131.197 -257.39 116.4 -116.209 54.3439 -21.8934 GPRESSURE: 116200 117.331 -146.508 -179.539 -87.024 -184.819 130.178 -81.0887 42.8832 25.9616 PRESSAVG: 116200 -91.4494 -22.1621 67.2895 3.14024 -63.7205 17.8036 -9.34081 57.3267 -46.0999 GPRESSAVG: 116200 -88.1758 -23.9849 64.3347 -5.99305 -73.6498 24.4796 -16.5195 62.5036 -39.5651 TIMING: 116200 CPU: 690.62, 0.0057767/step Wall: 690.62, 0.0057767/step, 0.000320928 hours remaining, 245.210938 MB of memory in use. ENERGY: 116200 3387.4475 17940.1908 14709.9976 195.2253 -215785.5348 4737.4570 100.0603 0.0000 43579.9104 -131135.2458 250.4543 -174715.1562 -130828.3168 249.1630 -44.8279 -13.8421 748766.9097 -67.0899 -67.1302 LDB: ============= START OF LOAD BALANCING ============== 703.139 LDB: Largest compute 2321 load 0.064488 is 17.7% of average load 0.364983 LDB: Average compute 0.010016 is 2.7% of average load 0.364983 LDB: TIME 703.141 LOAD: AVG 0.364983 MAX 0.411524 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 None MEM: 245.211 MB LDB: TIME 703.141 LOAD: AVG 0.364983 MAX 0.411524 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 245.211 MB LDB: TIME 703.141 LOAD: AVG 0.364983 MAX 0.408827 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 245.211 MB LDB: ============== END OF LOAD BALANCING =============== 703.143 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 703.146 PRESSURE: 116240 -474.75 29.1125 -2.03659 21.8182 183.465 36.562 -2.9989 -118.751 -108.966 GPRESSURE: 116240 -417.475 35.8451 -15.3091 97.4154 206.308 5.75784 94.9999 -42.1009 -86.5278 PRESSAVG: 116240 28.5046 -22.3726 -4.16487 -26.874 1.19292 60.5598 -23.8741 -53.3825 17.6723 GPRESSAVG: 116240 22.1876 -25.7631 -2.21175 -19.5596 8.81248 56.7946 -29.4929 -61.1038 15.8067 TIMING: 116240 CPU: 690.858, 0.00595621/step Wall: 690.858, 0.00595621/step, 0.00026472 hours remaining, 245.105469 MB of memory in use. ENERGY: 116240 3429.0356 17979.1508 14767.5389 199.5506 -215727.1745 4589.4252 104.8492 0.0000 43500.8400 -131156.7842 249.9999 -174657.6242 -130853.0365 249.6297 -133.4170 -99.2317 748288.2055 15.7900 15.6023 PRESSURE: 116280 -164.979 99.597 141.049 67.5135 -104.012 172.179 143.102 3.68744 275.802 GPRESSURE: 116280 -139.322 3.25102 81.733 22.8926 -47.7918 206.354 129.45 -9.32984 255.41 PRESSAVG: 116280 28.166 -3.97053 14.7796 -23.2747 -13.2976 30.8342 18.49 -136.976 8.63429 GPRESSAVG: 116280 37.1786 -11.6124 12.6087 -22.1487 -17.9644 28.9615 28.758 -131.428 2.86641 TIMING: 116280 CPU: 691.087, 0.00571688/step Wall: 691.087, 0.00571689/step, 0.000190563 hours remaining, 245.105469 MB of memory in use. ENERGY: 116280 3366.9248 17976.2593 14787.3792 217.0930 -215443.2521 4450.0502 102.3675 0.0000 43408.9679 -131134.2100 249.4719 -174543.1780 -130833.5059 249.5393 2.2704 22.7653 748227.9075 7.8342 7.3602 PRESSURE: 116320 39.7833 -132.186 124.321 -150.11 -216.421 22.8455 75.6634 -71.2607 43.1344 GPRESSURE: 116320 83.1154 37.1545 124.689 -142.729 -164.275 -3.7908 79.0989 -54.2679 35.9327 PRESSAVG: 116320 -59.4805 -50.6489 117.686 -76.5263 26.2905 140.666 107.416 10.3643 -60.9388 GPRESSAVG: 116320 -67.5128 -30.6046 115.89 -66.5067 31.8891 143.847 108.466 12.3816 -58.9636 TIMING: 116320 CPU: 691.316, 0.00572999/step Wall: 691.316, 0.00573/step, 0.000127333 hours remaining, 245.105469 MB of memory in use. ENERGY: 116320 3433.5582 17863.4604 14793.4946 221.4392 -215361.4154 4546.3234 104.4867 0.0000 43332.0408 -131066.6121 249.0298 -174398.6529 -130765.5878 249.2547 -44.5012 -15.0755 748181.2331 -31.3763 -31.5291 PRESSURE: 116360 2.08455 -112.034 -18.5117 -81.9833 -192.424 76.8861 -78.919 60.2923 84.2975 GPRESSURE: 116360 21.3066 -118.687 -77.4243 -168.58 -120.769 51.8235 -84.9212 53.754 76.5536 PRESSAVG: 116360 -67.3932 -77.4145 80.6003 -72.4036 -34.7932 68.4904 12.7203 17.1888 5.28112 GPRESSAVG: 116360 -62.4295 -87.743 84.9298 -84.8023 -40.0641 79.3702 9.56605 4.97107 5.9843 TIMING: 116360 CPU: 691.543, 0.00568152/step Wall: 691.543, 0.00568152/step, 6.31279e-05 hours remaining, 245.105469 MB of memory in use. ENERGY: 116360 3397.7779 18010.1382 14722.5786 213.9112 -215456.6099 4375.5450 105.8037 0.0000 43552.0099 -131078.8453 250.2940 -174630.8553 -130777.4789 250.3273 -35.3472 -7.6361 748730.0888 -32.3017 -32.1698 PRESSURE: 116400 80.7336 -36.278 -117.057 -23.0952 1.40583 -58.5163 -137.15 -72.013 -33.148 GPRESSURE: 116400 101.362 -100.511 -111.673 42.7738 27.432 -74.3171 -163.58 -3.52639 -12.9428 PRESSAVG: 116400 103.125 -240.792 60.0605 -214.567 -60.174 65.744 12.7654 63.1615 -69.9154 GPRESSAVG: 116400 102.488 -232.707 63.4804 -205.202 -57.3888 46.5181 9.83387 81.6881 -73.1513 TIMING: 116400 CPU: 691.771, 0.00569124/step Wall: 691.771, 0.00569124/step, 0 hours remaining, 245.105469 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: 116400 3420.6463 17950.1116 14749.0112 195.0603 -215260.0916 4425.4393 97.8869 0.0000 43407.7128 -131014.2233 249.4647 -174421.9362 -130711.7933 249.8568 16.3305 38.6171 748614.4434 -8.9881 -9.3507 TCL: Setting parameter langevintemp to 253 TCL: Setting parameter langevinpistontemp to 253 TCL: Running for 600 steps PRESSURE: 116400 77.1149 -34.0999 -116.556 -20.9171 7.45343 -57.9772 -136.649 -71.4736 -33.6856 GPRESSURE: 116400 100.946 -100.802 -111.992 42.4823 27.6068 -73.8188 -163.899 -3.02773 -12.9228 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 116400 3420.6463 17950.1116 14749.0112 195.0603 -215260.0909 4425.4393 97.8869 0.0000 43406.6013 -131015.3341 249.4583 -174421.9354 -130711.7008 249.4583 16.9609 38.5435 748614.4434 16.9609 38.5435 PRESSURE: 116440 -163.993 -90.2113 233.64 -82.6534 264.169 293.235 244.025 337.056 -53.8601 GPRESSURE: 116440 -137.549 -116.963 210.57 -66.5657 327.87 266.9 217.679 287.765 -53.7287 PRESSAVG: 116440 -51.8123 -20.172 27.0171 -9.25285 11.353 91.6923 36.2109 104.835 48.4531 GPRESSAVG: 116440 -57.1524 -26.9443 20.2832 -17.3216 14.8278 94.0838 41.226 93.499 51.119 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 116440 CPU: 692.012, 0.00572/step Wall: 692.012, 0.00572/step, 0.000889778 hours remaining, 245.105469 MB of memory in use. ENERGY: 116440 3442.7887 17860.9004 14803.9245 214.0422 -215596.3686 4707.5707 97.5303 0.0000 43605.6748 -130863.9370 250.6024 -174469.6118 -130555.5285 250.0666 15.4385 45.5305 747935.1474 2.6646 2.9314 PRESSURE: 116480 -115.095 -5.45206 -313.361 -15.3913 205.514 -45.7043 -314.07 -6.91287 454.894 GPRESSURE: 116480 -52.6747 -45.3207 -284.755 -127.91 269.569 -26.4158 -271.141 3.38735 382.516 PRESSAVG: 116480 -48.5719 -62.7467 -52.6434 -67.5954 -8.51962 -19.108 -48.4689 15.763 -4.42213 GPRESSAVG: 116480 -46.537 -62.0779 -52.988 -60.9114 -13.3826 -9.78391 -47.7921 18.4375 -2.69633 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 116480 CPU: 692.239, 0.00567865/step Wall: 692.239, 0.00567865/step, 0.000820249 hours remaining, 245.105469 MB of memory in use. ENERGY: 116480 3406.1909 17958.3850 14705.8797 210.3642 -215307.2686 4535.5551 94.1007 0.0000 43580.9392 -130815.8538 250.4603 -174396.7930 -130515.8302 249.9732 181.7711 199.8035 748462.0966 -20.5045 -20.8720 PRESSURE: 116520 -265.085 2.0993 27.48 -48.1388 20.1278 19.8964 -30.1568 105.494 -161.097 GPRESSURE: 116520 -175.277 -30.6515 71.1995 -58.5603 20.5492 -106.027 -27.3026 98.3031 -151.889 PRESSAVG: 116520 -91.1793 28.542 67.2502 3.70047 121.303 45.3727 42.6078 103.977 27.6772 GPRESSAVG: 116520 -92.7371 35.4483 76.065 -8.36649 123.839 31.8931 35.5054 107.017 27.5274 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 116520 CPU: 692.467, 0.0056893/step Wall: 692.467, 0.0056893/step, 0.000758574 hours remaining, 245.105469 MB of memory in use. ENERGY: 116520 3487.1030 17935.4877 14686.4733 219.8754 -215416.4262 4687.6066 104.1055 0.0000 43414.9278 -130880.8469 249.5062 -174295.7747 -130572.1662 249.8280 -135.3516 -102.2057 747705.4898 19.2671 19.5430 PRESSURE: 116560 171.87 -222.466 -51.9997 -244.821 -138.013 47.4459 -120.264 141.477 -92.3009 GPRESSURE: 116560 159.97 -207.021 -61.8271 -160.024 -147.154 80.2415 -26.7416 101.945 7.96108 PRESSAVG: 116560 -12.4679 -102.511 -48.1295 -146.969 52.8312 -53.2256 -122.542 37.7121 23.6778 GPRESSAVG: 116560 -5.53553 -109.213 -58.6537 -139.872 47.1974 -52.8485 -116.931 43.4645 21.2318 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 116560 CPU: 692.694, 0.00567584/step Wall: 692.694, 0.00567584/step, 0.000693714 hours remaining, 245.105469 MB of memory in use. ENERGY: 116560 3369.1264 18021.3413 14708.0078 209.5449 -215205.2046 4461.1614 99.6197 0.0000 43549.8814 -130786.5218 250.2818 -174336.4032 -130488.8440 250.2106 -19.4813 6.9258 747797.9086 21.3470 20.9646 PRESSURE: 116600 -156.284 31.896 92.4329 36.9618 -37.299 91.8182 67.0726 174.798 245.667 GPRESSURE: 116600 -95.0723 34.627 137.879 27.8345 8.74043 111.883 150.963 77.5413 218.957 PRESSAVG: 116600 -61.3109 -3.69602 89.9376 -13.4806 29.8852 53.2511 35.1618 145.458 -15.1615 GPRESSAVG: 116600 -68.9252 -2.33876 98.1218 -10.1418 35.3327 67.2927 33.2121 136.708 -12.9267 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 116600 CPU: 692.921, 0.0056705/step Wall: 692.921, 0.0056705/step, 0.000630055 hours remaining, 245.105469 MB of memory in use. ENERGY: 116600 3473.2777 17966.0549 14779.4341 233.3917 -215273.1047 4417.9227 98.6007 0.0000 43582.0864 -130722.3365 250.4668 -174304.4229 -130423.8425 250.6143 17.3616 44.2084 748757.6766 -15.5290 -15.5064 PRESSURE: 116640 558.192 29.9792 -136.85 87.1756 209.822 -61.4341 -104.542 -21.8942 290.995 GPRESSURE: 116640 595.405 14.9077 -176.935 -9.53995 243.911 -19.3562 -120.425 57.182 295.013 PRESSAVG: 116640 -129.346 -37.8884 30.9298 -2.79275 19.5836 -83.6333 31.902 -19.923 -43.539 GPRESSAVG: 116640 -120.88 -42.9868 22.599 -1.78423 11.9766 -79.9153 39.4136 -24.2157 -42.2634 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 116640 CPU: 693.147, 0.00565647/step Wall: 693.147, 0.00565647/step, 0.000565647 hours remaining, 245.105469 MB of memory in use. ENERGY: 116640 3419.8329 18027.1641 14733.5390 194.9946 -215476.8030 4729.1620 89.2492 0.0000 43451.7952 -130831.0660 249.7181 -174282.8612 -130530.8991 250.3235 353.0030 378.1096 747601.6692 -51.1006 -50.3890 PRESSURE: 116680 176.02 -183.32 52.2555 -104.2 232.881 123.206 125.607 97.232 195.701 GPRESSURE: 116680 163.533 -162.428 75.4803 -4.94307 346.77 32.9209 98.8627 3.17253 188.894 PRESSAVG: 116680 40.1969 -135.865 10.2791 -71.4865 -43.8688 86.3154 78.3046 90.4491 -38.3959 GPRESSAVG: 116680 35.4283 -132.296 22.1897 -71.1476 -34.8252 68.7451 71.1568 97.0303 -42.1188 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 116680 CPU: 693.377, 0.00574117/step Wall: 693.377, 0.00574117/step, 0.000510326 hours remaining, 245.105469 MB of memory in use. ENERGY: 116680 3389.9413 17889.2659 14719.5956 220.6348 -215298.4010 4521.6823 97.9173 0.0000 43548.6236 -130910.7402 250.2745 -174459.3638 -130599.2583 249.7610 201.5340 233.0659 747444.7366 -14.0226 -13.8385 PRESSURE: 116720 20.2847 -311.259 117.432 -238.951 201.914 102.996 159.924 61.8678 480.292 GPRESSURE: 116720 93.3933 -408.809 166.16 -145.489 207.381 93.2105 144.528 -81.8876 498.694 PRESSAVG: 116720 -26.5114 -205.02 -33.8522 -122.182 12.8681 63.56 23.4598 36.3197 -40.1186 GPRESSAVG: 116720 -23.1582 -208.12 -39.6316 -127.83 3.73547 67.0994 28.5369 36.1229 -36.0057 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 116720 CPU: 693.606, 0.00573436/step Wall: 693.606, 0.00573436/step, 0.000446006 hours remaining, 245.105469 MB of memory in use. ENERGY: 116720 3347.3341 18000.0019 14754.9466 202.4577 -215403.3186 4725.7007 110.7315 0.0000 43484.7409 -130777.4051 249.9074 -174262.1461 -130477.4842 250.1705 234.1637 266.4897 747645.2040 -17.9207 -18.4761 PRESSURE: 116760 -20.149 -92.4503 39.929 -48.4264 -102.036 -58.6979 56.6305 -148.2 366.893 GPRESSURE: 116760 -25.2928 -137.661 80.0387 -47.5206 16.0706 -74.5811 95.5714 -67.1281 350.588 PRESSAVG: 116760 4.89992 -99.7856 55.1552 -43.3333 1.51931 33.8608 79.2575 -28.5333 58.4239 GPRESSAVG: 116760 3.00231 -97.9708 55.1553 -38.0654 9.66164 46.4099 80.6496 -36.4581 51.9386 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 116760 CPU: 693.835, 0.00571655/step Wall: 693.835, 0.00571655/step, 0.000381103 hours remaining, 245.105469 MB of memory in use. ENERGY: 116760 3309.0379 17941.0692 14738.0452 214.0971 -215428.2752 4690.9305 111.2178 0.0000 43673.1567 -130750.7208 250.9902 -174423.8775 -130439.0316 250.4400 81.5694 113.7885 747818.0024 21.6144 21.5342 PRESSURE: 116800 -125.653 -93.7624 -70.9578 -84.4222 -142.316 76.1717 -49.3755 -41.5529 -102.665 GPRESSURE: 116800 -22.7586 -41.0436 17.3975 -82.0295 -223.345 146.601 -152.339 -138.488 -42.4337 PRESSAVG: 116800 38.8701 -138.893 -7.04416 -113.817 -34.8495 107.429 15.4607 -15.6025 16.987 GPRESSAVG: 116800 40.1261 -131.669 -9.79617 -116.806 -39.8144 104.317 15.5506 -10.7041 20.8892 TIMING: 116800 CPU: 694.065, 0.00575124/step Wall: 694.065, 0.00575124/step, 0.000319513 hours remaining, 245.105469 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: 116800 3423.6121 17961.2752 14739.7386 221.3522 -215402.0567 4616.2942 99.3634 0.0000 43491.1703 -130849.2510 249.9444 -174340.4212 -130546.3178 250.3852 -123.5447 -96.1791 747712.1943 7.0025 7.0670 PRESSURE: 116840 37.0709 -7.69993 -193.206 -45.8439 -59.2029 180.832 -222.123 128.173 -32.569 GPRESSURE: 116840 77.8399 7.45178 -204.123 22.1266 46.5819 228.449 -75.0513 -104.084 -88.3731 PRESSAVG: 116840 84.6745 21.394 -72.4153 7.48533 35.8618 -15.0202 -66.4959 -91.8129 -1.07906 GPRESSAVG: 116840 87.4032 23.0866 -79.5944 1.60088 37.4149 -20.646 -57.5854 -91.8494 -3.92622 TIMING: 116840 CPU: 694.293, 0.00569365/step Wall: 694.293, 0.00569365/step, 0.000253051 hours remaining, 245.105469 MB of memory in use. ENERGY: 116840 3408.0553 17871.3761 14699.8621 215.8182 -215201.7016 4595.1884 94.7410 0.0000 43546.3345 -130770.3259 250.2614 -174316.6605 -130468.7322 249.9904 -18.2337 12.0162 748509.8291 39.8191 40.2973 PRESSURE: 116880 -101.671 94.8211 103.932 19.0268 222.401 -77.2233 7.20092 -49.7814 -323.486 GPRESSURE: 116880 -79.0809 28.8034 120.158 9.33291 216.746 -51.4437 -36.0978 17.8989 -247.508 PRESSAVG: 116880 37.6503 -23.2541 0.870889 -82.384 60.4496 -26.9897 -68.5814 -39.8444 -73.0554 GPRESSAVG: 116880 34.0453 -31.487 13.6786 -77.9659 61.8782 -21.9933 -81.6243 -34.9093 -71.1472 TIMING: 116880 CPU: 694.522, 0.00574433/step Wall: 694.522, 0.00574433/step, 0.000191478 hours remaining, 245.105469 MB of memory in use. ENERGY: 116880 3359.4879 18025.9895 14725.0980 223.0403 -215160.9588 4539.6423 104.8074 0.0000 43497.9688 -130684.9246 249.9834 -174182.8934 -130386.7781 250.3038 -67.5853 -36.6141 747820.4765 8.3482 8.2588 PRESSURE: 116920 -143.655 -36.9781 34.4353 -121.282 -137.794 -73.516 -68.8578 -19.7006 121.139 GPRESSURE: 116920 -167.792 74.0337 -28.0998 -146.222 -35.2523 -105.583 -85.4505 -32.8666 135.288 PRESSAVG: 116920 -41.9196 -29.179 30.8697 -116.043 81.1095 -43.8602 -78.1232 -7.37278 -11.8865 GPRESSAVG: 116920 -45.5318 -36.6874 24.4204 -104.982 79.8675 -49.3418 -76.0202 -8.36379 -8.34826 TIMING: 116920 CPU: 694.752, 0.00574788/step Wall: 694.752, 0.00574789/step, 0.000127731 hours remaining, 245.105469 MB of memory in use. ENERGY: 116920 3446.9736 18009.2396 14756.9908 205.2999 -215283.9122 4498.6865 106.9045 0.0000 43539.0581 -130720.7593 250.2196 -174259.8174 -130406.9924 250.3835 -53.4368 -22.5855 749520.7314 9.1011 8.6625 PRESSURE: 116960 124.091 121.37 -75.1251 68.3022 4.82264 13.1509 -136.639 63.2897 -84.6091 GPRESSURE: 116960 151.511 4.58706 -63.2799 -20.3115 92.7607 28.3825 -65.5643 4.22471 -103.584 PRESSAVG: 116960 -101.922 22.0047 -17.5477 -51.3418 17.7198 -192.744 -100.52 -133.381 74.702 GPRESSAVG: 116960 -107.933 32.4678 -11.7221 -70.6604 30.2222 -193.826 -104.187 -131.727 69.4175 TIMING: 116960 CPU: 694.985, 0.00581991/step Wall: 694.985, 0.0058199/step, 6.46656e-05 hours remaining, 245.105469 MB of memory in use. ENERGY: 116960 3414.0749 18078.0432 14702.7256 219.4239 -215229.1678 4534.3677 108.4403 0.0000 43449.5247 -130722.5674 249.7050 -174172.0921 -130414.2571 250.6569 14.7682 46.8959 750133.7070 -3.1667 -2.7643 PRESSURE: 117000 -5.1872 -65.7331 -116.199 -71.8105 -155.425 -39.5091 -134.102 11.6888 204.264 GPRESSURE: 117000 -6.02799 71.9572 -14.2057 39.6307 -139.163 28.9151 -135.004 -113.341 261.354 PRESSAVG: 117000 38.9509 -65.0804 -47.9743 -94.5932 14.2662 -143.097 -90.5154 -95.7173 -20.667 GPRESSAVG: 117000 53.6125 -60.2844 -51.2045 -84.6743 0.225997 -135.068 -89.7258 -102.661 -22.0833 TIMING: 117000 CPU: 695.217, 0.00580724/step Wall: 695.217, 0.00580724/step, 0 hours remaining, 245.105469 MB of memory in use. ENERGY: 117000 3427.3106 17971.0978 14690.1038 202.6718 -215106.0848 4567.0246 104.6984 0.0000 43467.3208 -130675.8572 249.8073 -174143.1780 -130372.8499 250.2502 14.5504 38.7212 750270.3256 10.8501 10.5851 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 117000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 117000 WRITING COORDINATES TO RESTART FILE AT STEP 117000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 117000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 254 TCL: Setting parameter langevinpistontemp to 254 TCL: Running for 600 steps PRESSURE: 117000 -7.20574 -68.6224 -113.685 -74.6998 -152.013 -42.3226 -131.588 8.87515 203.61 GPRESSURE: 117000 -5.89546 72.1099 -14.2069 39.7836 -139.253 29.1295 -135.005 -113.126 261.679 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 117000 3427.3106 17971.0978 14690.1038 202.6718 -215106.0849 4567.0245 104.6984 0.0000 43466.1954 -130676.9827 249.8008 -174143.1781 -130375.1308 249.8008 14.7972 38.8436 750270.3256 14.7972 38.8436 PRESSURE: 117040 -137.657 191.697 153.034 146.702 -210.118 -392.62 245.835 -321.961 -59.2583 GPRESSURE: 117040 -103.482 99.502 132.697 107.466 -135.274 -304.101 165.337 -252.082 -47.7299 PRESSAVG: 117040 75.9249 3.78849 -59.6774 -22.8463 -29.2522 -185.324 -21.1806 -114.96 16.6223 GPRESSAVG: 117040 64.4137 -3.97985 -55.6897 -26.4987 -27.0622 -184.918 -28.7893 -113.606 26.6367 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117040 CPU: 695.483, 0.00575886/step Wall: 695.483, 0.00575887/step, 0.000895824 hours remaining, 245.105469 MB of memory in use. ENERGY: 117040 3384.0733 17846.6520 14763.3591 223.6478 -215258.1228 4690.1602 103.4896 0.0000 43528.5062 -130718.2347 250.1589 -174246.7409 -130412.4676 250.2669 -135.6778 -95.4954 749892.7578 21.0983 21.3294 PRESSURE: 117080 193.359 -52.3493 -192.457 -80.8161 104.442 -130.256 1.81975 -71.8161 92.0027 GPRESSURE: 117080 258.968 -9.69425 -116.809 -107.455 158.162 -158.898 12.7761 -125.67 51.74 PRESSAVG: 117080 -6.7818 14.9562 -95.1944 -21.9967 103.361 -93.4613 46.7673 -33.4001 25.264 GPRESSAVG: 117080 4.17112 24.1921 -94.0978 -23.6868 98.3046 -97.7044 50.7186 -30.0727 17.4205 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117080 CPU: 695.716, 0.00582466/step Wall: 695.716, 0.00582466/step, 0.000841339 hours remaining, 245.105469 MB of memory in use. ENERGY: 117080 3414.6438 17902.9362 14729.2652 218.9248 -215295.3746 4516.6354 102.1136 0.0000 43700.8236 -130710.0320 251.1492 -174410.8556 -130400.4012 250.1979 129.9347 156.2901 749691.7877 40.6144 39.9654 PRESSURE: 117120 -254.522 -73.5448 -138.388 -94.3761 -4.32941 -182.677 71.8208 -154.644 118.314 GPRESSURE: 117120 -144.052 -142.363 -125.16 -130.682 32.8517 -185.482 191.27 -46.7433 53.6455 PRESSAVG: 117120 47.7731 -23.1207 -230.782 -50.7035 -36.1935 -172.848 -25.7897 -129.707 -15.0644 GPRESSAVG: 117120 42.2739 -32.1603 -234.767 -42.1096 -35.168 -173.336 -14.2258 -131.131 -11.0591 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117120 CPU: 695.944, 0.00569233/step Wall: 695.944, 0.00569233/step, 0.000758978 hours remaining, 245.105469 MB of memory in use. ENERGY: 117120 3404.4055 17877.5229 14747.6977 204.9758 -215269.0280 4370.7999 106.2889 0.0000 43723.0146 -130834.3227 251.2768 -174557.3374 -130527.9844 250.4933 -46.8459 -19.1851 749928.2655 -1.1616 -1.3177 PRESSURE: 117160 -12.98 17.3545 -189.177 16.0572 163.496 -199.801 -62.723 -203.859 -350.839 GPRESSURE: 117160 115.982 -16.3632 -139.71 5.1812 131.244 -137.573 -45.0897 -152.171 -376.531 PRESSAVG: 117160 -113.104 -80.7135 -99.2158 -82.7575 32.1398 -106.587 81.6096 -88.6616 -32.5031 GPRESSAVG: 117160 -110.496 -78.5481 -101.969 -82.9241 34.8653 -105.607 77.4223 -90.094 -38.4329 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117160 CPU: 696.173, 0.00573833/step Wall: 696.173, 0.00573833/step, 0.000701352 hours remaining, 245.105469 MB of memory in use. ENERGY: 117160 3394.6026 17805.1240 14731.0586 198.6172 -215705.4457 4859.6361 100.4032 0.0000 43775.8501 -130840.1538 251.5804 -174616.0039 -130529.5277 250.3778 -66.7745 -43.1017 748959.8568 -37.8226 -38.0212 PRESSURE: 117200 -177.185 -189.224 -8.31558 -180.561 -93.9352 42.237 43.2676 -61.4344 -192.407 GPRESSURE: 117200 -227.668 -244.766 -25.4595 -131.96 19.6195 55.559 -5.39583 -97.4855 -146.879 PRESSAVG: 117200 61.5191 -75.5458 -110.395 -80.0684 1.28218 -96.7037 -21.8076 -159.46 50.9113 GPRESSAVG: 117200 58.899 -82.5152 -101.931 -82.1206 3.49652 -102.832 -30.2783 -156.423 52.1133 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117200 CPU: 696.403, 0.00573822/step Wall: 696.403, 0.00573822/step, 0.00063758 hours remaining, 245.378906 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: 117200 3428.9426 17896.1030 14709.8980 220.5117 -215660.8752 4851.7419 97.6932 0.0000 43676.6756 -130779.3092 251.0105 -174455.9848 -130472.5664 250.7729 -154.5091 -118.3095 749354.6515 37.9042 38.1696 PRESSURE: 117240 201.62 75.3992 -113.905 74.5644 59.7053 -94.7725 -166.773 -187.379 466.293 GPRESSURE: 117240 337.827 170.626 -74.6421 102.83 60.2042 -30.0023 -146.731 -312.374 427.575 PRESSAVG: 117240 19.2154 51.7642 -63.036 61.412 -104.449 83.8329 -72.058 -27.8877 20.2095 GPRESSAVG: 117240 20.9665 57.1342 -70.0669 55.9886 -104.299 79.3852 -62.0841 -24.0855 18.8856 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117240 CPU: 696.632, 0.00572207/step Wall: 696.632, 0.00572207/step, 0.000572207 hours remaining, 245.378906 MB of memory in use. ENERGY: 117240 3389.1375 17911.1485 14759.1330 203.6976 -215311.9289 4689.2690 95.8746 0.0000 43561.7254 -130701.9433 250.3498 -174263.6687 -130408.4098 250.5690 242.5394 275.2019 748726.6355 -21.6746 -21.4822 PRESSURE: 117280 12.228 -17.9716 187.722 -16.9629 -293.694 -173.855 128.684 -230.745 -17.6354 GPRESSURE: 117280 74.9227 17.7518 141.993 -87.2158 -325.084 -157.01 162.567 -160.005 37.9405 PRESSAVG: 117280 91.1035 -64.81 4.18126 -68.7958 -41.1944 -38.9812 -55.093 -101.77 -46.015 GPRESSAVG: 117280 85.9294 -66.981 9.52996 -65.1232 -44.9231 -37.6134 -57.2653 -105.598 -38.2854 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117280 CPU: 696.861, 0.00574359/step Wall: 696.861, 0.00574359/step, 0.000510542 hours remaining, 245.378906 MB of memory in use. ENERGY: 117280 3390.5209 18058.1567 14721.4939 233.4435 -215136.9250 4337.0202 102.8147 0.0000 43712.7192 -130580.7560 251.2176 -174293.4752 -130274.2332 250.2667 -99.7003 -70.7404 749594.6018 1.2980 0.9070 PRESSURE: 117320 72.1553 -52.4763 -34.7347 -16.634 -29.6656 5.03618 -69.6425 9.44148 172.535 GPRESSURE: 117320 129.092 15.2654 41.3996 -49.4077 27.0971 -29.7836 -209.84 -21.1697 148.991 PRESSAVG: 117320 19.7066 15.5501 -2.72066 36.7924 2.15901 -113.904 -57.3914 -140.093 -26.5215 GPRESSAVG: 117320 23.3906 13.3962 -3.39822 38.1773 2.70195 -100.138 -53.3892 -138.559 -29.3919 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117320 CPU: 697.092, 0.00576912/step Wall: 697.092, 0.00576912/step, 0.000448709 hours remaining, 245.378906 MB of memory in use. ENERGY: 117320 3409.5024 18008.4681 14731.0054 202.4568 -214870.3105 4353.8043 105.8496 0.0000 43582.8890 -130476.3349 250.4715 -174059.2239 -130181.2836 250.7987 71.6748 101.7268 749422.5191 -1.5520 -1.0998 PRESSURE: 117360 -102.456 -415.954 -74.5664 -356.634 -27.8176 -92.2357 -66.8423 5.42693 -313.617 GPRESSURE: 117360 -42.5016 -333.759 -122.278 -243.727 -86.7252 -60.7272 -3.44103 -5.06199 -222.612 PRESSAVG: 117360 64.6029 -119.68 -71.9546 -68.7876 -58.9995 -65.1439 -71.059 -12.1399 -25.531 GPRESSAVG: 117360 64.7793 -113.846 -79.0524 -77.7724 -59.2999 -66.9934 -80.9492 -24.5334 -26.453 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117360 CPU: 697.319, 0.00566322/step Wall: 697.319, 0.00566322/step, 0.000377548 hours remaining, 245.378906 MB of memory in use. ENERGY: 117360 3453.2743 18104.7442 14713.1790 247.6138 -214734.1057 4323.5289 108.9917 0.0000 43294.8403 -130487.9335 248.8160 -173782.7738 -130187.5121 250.6504 -147.9638 -117.2796 748765.5866 -6.6426 -6.9912 PRESSURE: 117400 -200.915 -12.8708 16.5336 28.6973 147.531 -91.4993 17.0374 0.942163 25.2282 GPRESSURE: 117400 -127.381 13.5363 70.4209 -34.2029 166.218 -19.7648 35.8072 -64.156 21.5563 PRESSAVG: 117400 -91.278 -42.6348 -48.9028 6.93462 43.7411 -194.439 -41.7171 -96.0006 36.3252 GPRESSAVG: 117400 -93.7469 -53.9067 -45.868 16.2917 46.5359 -201.756 -34.8434 -89.1879 34.7693 TIMING: 117400 CPU: 697.55, 0.00579616/step Wall: 697.55, 0.00579617/step, 0.000322009 hours remaining, 245.378906 MB of memory in use. ENERGY: 117400 3439.8298 17982.9531 14700.7482 238.5842 -215054.8385 4464.9719 98.4174 0.0000 43685.5393 -130443.7946 251.0614 -174129.3339 -130137.2795 251.0661 -9.3854 20.1311 748297.7828 -3.7372 -4.1472 PRESSURE: 117440 189.262 -298.336 -134.804 -261.396 177.555 66.8086 -162.382 115.497 235.836 GPRESSURE: 117440 212.473 -313.074 -78.1731 -250.132 194.305 -42.9502 -227.846 144.853 260.729 PRESSAVG: 117440 -0.943844 -115.075 61.1857 -76.4378 33.6832 -139.583 46.5626 -72.2263 -10.6893 GPRESSAVG: 117440 -0.743497 -110.714 67.4687 -78.3858 31.9868 -141.147 42.312 -71.7674 -9.54837 TIMING: 117440 CPU: 697.783, 0.00580867/step Wall: 697.783, 0.00580866/step, 0.000258163 hours remaining, 245.378906 MB of memory in use. ENERGY: 117440 3428.2818 18142.6701 14745.4830 219.8775 -214797.2131 4201.1330 100.5064 0.0000 43625.3374 -130333.9239 250.7154 -173959.2613 -130024.6584 251.0349 200.8844 222.5025 748306.3218 7.3500 7.2316 PRESSURE: 117480 236.585 199.351 48.15 215.927 245.996 22.5079 29.9944 54.4633 13.0092 GPRESSURE: 117480 283.279 128.136 137.842 210.957 244.998 51.7362 32.8549 -77.4049 57.1106 PRESSAVG: 117480 8.19026 -83.1659 74.4725 -61.6924 3.5139 -116.03 44.8839 -80.9512 36.2638 GPRESSAVG: 117480 10.8838 -79.3771 77.9469 -63.6844 7.73656 -117.21 44.8913 -80.9356 30.3056 TIMING: 117480 CPU: 698.013, 0.00576337/step Wall: 698.013, 0.00576337/step, 0.000192112 hours remaining, 245.339844 MB of memory in use. ENERGY: 117480 3486.3373 18099.6559 14726.3430 196.8523 -215142.5857 4646.9477 96.9830 0.0000 43578.8311 -130310.6354 250.4481 -173889.4665 -130015.8133 251.5306 165.1968 195.1292 747843.7770 15.9893 16.3086 PRESSURE: 117520 100.768 -107.193 -156.366 -110.752 48.8952 6.13209 -148.601 -18.1445 331.19 GPRESSURE: 117520 192.469 -23.9412 -187.426 -177.207 47.9588 50.9486 -197.872 -68.6397 331.472 PRESSAVG: 117520 -31.8527 6.07865 37.4389 21.5114 113.576 -62.463 33.3655 -60.8058 -1.71903 GPRESSAVG: 117520 -34.0532 12.1848 37.8487 17.3577 110.703 -58.5228 26.8562 -56.0085 3.76006 TIMING: 117520 CPU: 698.246, 0.00580973/step Wall: 698.246, 0.00580973/step, 0.000129105 hours remaining, 245.339844 MB of memory in use. ENERGY: 117520 3441.3106 17952.7737 14785.8617 211.4626 -215234.5418 4645.7596 100.3621 0.0000 43868.7519 -130228.2597 252.1143 -174097.0116 -129919.1456 251.3357 160.2845 190.6332 747557.7660 26.6681 26.8032 PRESSURE: 117560 71.8771 115.896 84.211 106.089 -90.3975 -107.025 72.1255 -122.385 -187.364 GPRESSURE: 117560 59.6686 95.4432 38.8938 116.014 -102.896 -83.0155 62.5309 -87.8946 -90.2236 PRESSAVG: 117560 -43.6272 56.0458 -39.0683 54.8019 78.8455 -7.68882 -43.1219 -30.4641 60.5663 GPRESSAVG: 117560 -41.6431 41.627 -51.923 63.1527 79.224 -3.72271 -30.1704 -40.5989 59.7901 TIMING: 117560 CPU: 698.477, 0.0057811/step Wall: 698.477, 0.0057811/step, 6.42344e-05 hours remaining, 245.339844 MB of memory in use. ENERGY: 117560 3428.6808 17962.3562 14748.3097 230.2247 -214525.6344 4196.1192 102.0660 0.0000 43723.5928 -130134.2849 251.2801 -173857.8778 -129829.4728 251.4198 -68.6280 -44.4837 749251.9616 31.9282 32.4570 PRESSURE: 117600 -227.034 62.2057 10.0111 38.4221 -50.1194 59.6792 16.677 16.3431 71.9868 GPRESSURE: 117600 -201.294 63.1678 63.2824 81.6284 7.29653 40.7131 -19.7846 -171.492 87.8332 PRESSAVG: 117600 54.6843 45.532 105.226 22.1975 -80.8109 -0.586926 107.811 -28.3568 -107.605 GPRESSAVG: 117600 53.538 52.5687 108.796 17.9111 -80.5829 -2.94029 108.224 -19.3336 -107.101 TIMING: 117600 CPU: 698.706, 0.00573717/step Wall: 698.706, 0.00573718/step, 0 hours remaining, 245.339844 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: 117600 3389.9418 18111.0656 14690.1679 214.7771 -214578.6679 4231.7610 101.5071 0.0000 43786.5195 -130052.9279 251.6417 -173839.4474 -129745.7372 251.3984 -68.3889 -35.3880 749226.2504 -44.5772 -44.7155 TCL: Setting parameter langevintemp to 255 TCL: Setting parameter langevinpistontemp to 255 TCL: Running for 600 steps PRESSURE: 117600 -224.549 62.0413 9.99339 38.2578 -48.9013 57.9503 16.6591 14.6148 72.2238 GPRESSURE: 117600 -201.315 63.5028 63.1418 81.9635 7.59428 40.6792 -19.9254 -171.525 87.9172 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 117600 3389.9418 18111.0656 14690.1679 214.7771 -214578.6681 4231.7610 101.5071 0.0000 43785.4037 -130054.0439 251.6353 -173839.4476 -129747.6855 251.6353 -67.0755 -35.2678 749226.2504 -67.0755 -35.2678 PRESSURE: 117640 -160.066 219.17 -141.682 163.963 28.505 -199.02 -110.955 -293.047 -238.328 GPRESSURE: 117640 -64.0896 100.634 -137.403 229.882 -31.0066 -195.842 -104.928 -164.388 -195.856 PRESSAVG: 117640 -53.2905 71.613 -40.5947 33.737 -42.4702 21.6756 -22.1667 -53.5737 74.4267 GPRESSAVG: 117640 -51.369 74.1669 -40.4475 37.4849 -46.9269 20.1241 -24.6628 -56.01 77.6259 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117640 CPU: 698.951, 0.00577707/step Wall: 698.951, 0.00577706/step, 0.000898654 hours remaining, 245.339844 MB of memory in use. ENERGY: 117640 3428.8169 18030.5282 14699.0627 221.7167 -214671.4515 4223.4679 97.3097 0.0000 43861.4617 -130109.0877 252.0724 -173970.5493 -129795.3801 251.4059 -123.2963 -96.9841 749453.2004 -7.1113 -6.8900 PRESSURE: 117680 -235.326 -216.735 -146.399 -270.274 -272.171 65.6097 -129.018 31.036 -129.175 GPRESSURE: 117680 -272.64 -78.0596 -187.742 -228.904 -187.354 120.767 -125.746 -11.3389 -96.4428 PRESSAVG: 117680 21.5166 -12.3239 -107.269 -68.3376 104.324 46.8734 -87.5319 -23.5182 -31.282 GPRESSAVG: 117680 22.6304 -17.0419 -96.9797 -73.756 103.194 51.705 -98.0975 -23.9383 -31.0956 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117680 CPU: 699.181, 0.00575208/step Wall: 699.181, 0.00575208/step, 0.000830856 hours remaining, 245.339844 MB of memory in use. ENERGY: 117680 3451.1385 18097.8320 14679.4223 206.8733 -215016.7185 4420.0854 98.0377 0.0000 43967.9078 -130095.4215 252.6842 -174063.3293 -129791.6946 251.8644 -212.2243 -185.4792 748970.7031 31.5196 31.5762 PRESSURE: 117720 -386.23 42.7362 143.371 31.246 383.849 -161.236 112.139 -86.5346 -159.71 GPRESSURE: 117720 -304.121 120.53 149.895 -40.0868 354.684 -154.896 123.729 -53.6668 -130.616 PRESSAVG: 117720 -154.106 14.2884 27.256 -20.7976 -11.8949 -59.8836 31.2454 -33.7804 8.09763 GPRESSAVG: 117720 -151.561 23.417 12.9819 -21.9224 -9.76857 -65.5353 48.7672 -32.4986 3.7143 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117720 CPU: 699.412, 0.00578381/step Wall: 699.412, 0.00578381/step, 0.000771175 hours remaining, 245.339844 MB of memory in use. ENERGY: 117720 3461.3119 17988.5035 14726.6781 208.4010 -214940.9109 4450.8107 100.2855 0.0000 43885.2124 -130119.7079 252.2089 -174004.9203 -129807.1476 251.6663 -54.0302 -26.6842 748833.8648 -52.6343 -52.5383 PRESSURE: 117760 -44.2198 40.7693 -14.9154 84.9238 -25.9384 -30.7504 -71.1241 8.75393 -83.5424 GPRESSURE: 117760 -43.0112 74.4276 -18.4943 37.728 58.9484 -73.0794 7.99384 49.9273 -62.802 PRESSAVG: 117760 -67.1537 -32.9989 26.6136 -14.4904 164.364 -89.3455 -27.167 -22.0523 85.8366 GPRESSAVG: 117760 -67.1566 -36.2036 35.1007 -3.1929 165.363 -82.177 -39.9508 -14.961 85.0555 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117760 CPU: 699.644, 0.0057979/step Wall: 699.644, 0.0057979/step, 0.000708632 hours remaining, 245.339844 MB of memory in use. ENERGY: 117760 3466.3220 17971.9658 14812.9208 232.4949 -214759.9963 4527.7639 100.2751 0.0000 43641.5173 -130006.7365 250.8084 -173648.2538 -129696.4188 251.4865 -51.2335 -15.6216 749278.1392 61.0156 61.0871 PRESSURE: 117800 -341.425 -88.4211 107.489 -46.016 -371.054 -91.8544 113.29 -56.7931 -599.374 GPRESSURE: 117800 -337.661 -112.788 99.3639 82.6462 -360.97 -97.2074 39.2575 -13.3244 -511.028 PRESSAVG: 117800 45.3049 -32.5721 -57.1612 13.0013 -17.7412 -22.0625 -88.4888 27.4612 10.39 GPRESSAVG: 117800 39.0379 -26.6172 -59.3324 10.9911 -14.8569 -26.1683 -84.4346 23.7341 14.1544 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117800 CPU: 699.876, 0.00580779/step Wall: 699.876, 0.00580779/step, 0.00064531 hours remaining, 245.339844 MB of memory in use. ENERGY: 117800 3551.3371 17992.3218 14718.1683 198.5412 -214617.6490 4346.3142 104.9318 0.0000 43876.7544 -129829.2802 252.1603 -173706.0346 -129524.1349 251.3520 -437.2843 -403.2198 750045.0343 12.6512 12.7785 PRESSURE: 117840 270.948 207.165 -268.23 211.999 -82.3114 281.394 -221.773 278.536 2.67537 GPRESSURE: 117840 226.39 80.5334 -217.128 237.314 55.0016 202.862 -228.224 173.185 -23.8191 PRESSAVG: 117840 -81.5151 -73.3168 -30.6709 -43.56 -36.0731 57.0825 -4.28436 72.5663 -41.754 GPRESSAVG: 117840 -76.4372 -88.8777 -29.7266 -44.9566 -38.3502 56.5827 -5.06468 62.4269 -44.5027 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117840 CPU: 700.107, 0.00577408/step Wall: 700.107, 0.00577407/step, 0.000577407 hours remaining, 245.339844 MB of memory in use. ENERGY: 117840 3499.1180 18036.3829 14757.1963 197.6650 -214597.4859 4426.3918 103.5324 0.0000 43836.6171 -129740.5824 251.9296 -173577.1995 -129434.3783 252.0217 63.7708 85.8574 749116.0823 -53.1141 -53.0967 PRESSURE: 117880 -45.0497 133.407 59.3082 123.804 222.698 -216.272 100.698 -292.518 -69.4926 GPRESSURE: 117880 31.6027 177.952 -8.9893 171.615 185.535 -149.386 52.365 -289.019 -20.6188 PRESSAVG: 117880 -93.1171 19.3936 -24.5513 8.75625 -21.6156 -63.1782 23.6282 -120.455 34.1588 GPRESSAVG: 117880 -100.296 29.5461 -27.6337 6.48069 -21.3146 -55.0125 9.21215 -124.829 41.5499 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117880 CPU: 700.338, 0.00576811/step Wall: 700.338, 0.00576811/step, 0.000512721 hours remaining, 245.339844 MB of memory in use. ENERGY: 117880 3418.9346 18040.2472 14634.1596 213.1393 -214507.3609 4497.9777 113.1309 0.0000 43856.6588 -129733.1128 252.0448 -173589.7716 -129425.7118 251.8138 36.0519 65.5062 749378.8303 -26.8580 -26.6868 PRESSURE: 117920 -47.0145 25.378 130.635 -3.76654 -162.319 123.541 170.319 48.8168 12.41 GPRESSURE: 117920 -47.7861 51.3111 128.861 73.8137 -95.6272 120.026 50.5072 -44.7047 21.4339 PRESSAVG: 117920 -45.2117 144.151 20.6282 125.858 69.2071 18.9065 67.022 -55.3841 51.2915 GPRESSAVG: 117920 -38.4145 144.254 27.8752 121.739 72.5166 3.39973 70.1066 -41.1923 41.1516 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117920 CPU: 700.566, 0.00569168/step Wall: 700.566, 0.00569168/step, 0.000442686 hours remaining, 245.339844 MB of memory in use. ENERGY: 117920 3449.7251 18055.2101 14771.1753 219.1962 -214806.8912 4583.3878 111.7302 0.0000 43814.9744 -129801.4921 251.8053 -173616.4665 -129482.2642 251.6484 -65.6413 -40.6598 749049.2083 25.0957 25.0846 PRESSURE: 117960 -247.664 -79.4976 185.679 -101.001 69.4338 6.22946 152.607 -11.4575 -206.607 GPRESSURE: 117960 -173.985 -98.7004 159.056 -191.693 9.2074 1.06903 228.851 73.3579 -122.736 PRESSAVG: 117960 -28.8422 -18.0901 84.0784 -48.3291 21.6482 135.07 82.7024 79.3037 -13.6939 GPRESSAVG: 117960 -32.2806 -24.5258 83.6301 -48.9281 22.6255 138.544 93.8891 70.4773 -10.1725 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117960 CPU: 700.793, 0.00568677/step Wall: 700.793, 0.00568677/step, 0.000379118 hours remaining, 245.339844 MB of memory in use. ENERGY: 117960 3420.0370 17972.1894 14712.0188 206.3103 -214616.9472 4552.9679 93.4367 0.0000 43815.0812 -129844.9059 251.8059 -173659.9871 -129531.5500 251.8079 -128.2791 -95.8379 748971.8541 -6.9626 -6.6092 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 118000 WRITING COORDINATES TO RESTART FILE AT STEP 118000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 118000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 118000 -234.299 -87.1761 145.666 -109.044 -152.839 -68.2058 71.3315 -12.4586 -150.097 GPRESSURE: 118000 -192.303 11.4202 132.293 -66.2289 -128.848 -81.1456 74.1795 103.342 -133.198 PRESSAVG: 118000 -1.74804 77.8999 110.046 57.3967 50.7252 -1.53075 51.3003 27.9095 24.997 GPRESSAVG: 118000 -2.30598 80.0053 106.218 65.1572 51.3289 3.44803 44.5206 39.9121 25.3154 TIMING: 118000 CPU: 701.13, 0.00842367/step Wall: 701.13, 0.00842366/step, 0.000467981 hours remaining, 245.464844 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: 118000 3418.5742 18015.3811 14784.4977 220.7837 -214384.2971 4247.9349 100.7082 0.0000 43833.5446 -129762.8726 251.9120 -173596.4172 -129457.6098 251.8953 -179.0782 -151.4495 750019.7933 24.6581 24.7794 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 118000 PRESSURE: 118040 -180.985 154.759 181.075 108.635 -378.906 -149.415 73.3166 -85.1397 172.503 GPRESSURE: 118040 -91.4424 148.818 237.551 145.33 -340.365 -104.482 -24.0964 -39.4555 119.889 PRESSAVG: 118040 16.3669 63.5158 82.9221 30.7483 -106.945 38.8166 -3.97354 110.807 -47.4308 GPRESSAVG: 118040 20.9054 63.0212 84.3345 20.0963 -113.441 34.9911 3.31473 102.931 -47.0671 TIMING: 118040 CPU: 701.359, 0.00573329/step Wall: 701.359, 0.00573329/step, 0.000254813 hours remaining, 245.464844 MB of memory in use. ENERGY: 118040 3443.4386 18044.1666 14710.2477 213.8860 -214763.9859 4479.1872 101.9556 0.0000 43944.9838 -129826.1206 252.5524 -173771.1044 -129515.6834 251.8064 -129.1292 -103.9727 750084.3104 -46.0030 -46.5341 PRESSURE: 118080 22.1841 131.425 146.129 115.967 30.3276 139.299 30.2449 176.171 -231.919 GPRESSURE: 118080 47.9427 57.0101 176.01 177.307 60.5221 55.7497 34.0597 107.377 -208.204 PRESSAVG: 118080 -54.225 117.486 162.221 79.8113 21.2212 55.5242 51.7384 93.1944 -17.9227 GPRESSAVG: 118080 -55.2638 120.663 153.677 82.2918 18.0062 58.0379 49.2863 90.3564 -13.5768 TIMING: 118080 CPU: 701.588, 0.00572899/step Wall: 701.588, 0.005729/step, 0.000190967 hours remaining, 245.464844 MB of memory in use. ENERGY: 118080 3442.8472 17897.0514 14702.2883 222.0061 -214955.0645 4635.5076 101.7328 0.0000 44187.9624 -129765.6688 253.9488 -173953.6312 -129457.8121 252.8060 -59.8025 -33.2463 749363.3233 -16.9755 -16.9448 PRESSURE: 118120 46.9468 67.6714 282.455 108.202 217.422 3.96091 206.255 18.9245 -299.997 GPRESSURE: 118120 52.9398 58.8749 281.793 78.8873 261.601 32.7152 180.098 18.2164 -264.596 PRESSAVG: 118120 -6.88751 1.80739 -1.7367 17.4703 -24.0873 121.537 -107.421 151.06 79.8915 GPRESSAVG: 118120 -7.58947 -3.2593 11.6838 22.6007 -17.7242 122.883 -112.956 148.94 75.8465 TIMING: 118120 CPU: 701.817, 0.00570546/step Wall: 701.817, 0.00570546/step, 0.000126788 hours remaining, 245.464844 MB of memory in use. ENERGY: 118120 3475.2051 18138.9113 14688.1442 215.2656 -214579.9648 4335.7507 109.1153 0.0000 43958.3638 -129659.2089 252.6293 -173617.5726 -129347.8721 252.4125 -11.8761 16.6481 749768.4788 16.3056 16.8443 PRESSURE: 118160 -86.0673 -134.362 111.747 -60.9163 117.434 166.12 156.493 109.957 44.3066 GPRESSURE: 118160 0.0527553 -54.5986 181.226 -2.07584 102.137 211.586 -55.0789 96.4714 83.3871 PRESSAVG: 118160 -23.5808 -97.6772 45.5208 -37.4885 127.035 -9.4794 37.3125 -25.9342 -27.3257 GPRESSAVG: 118160 -26.3643 -89.7795 37.0509 -48.0764 128.402 -13.8658 49.1372 -18.0715 -25.7881 TIMING: 118160 CPU: 702.044, 0.00568963/step Wall: 702.044, 0.00568963/step, 6.32182e-05 hours remaining, 245.464844 MB of memory in use. ENERGY: 118160 3449.4037 17998.7466 14779.4731 220.2225 -214581.1068 4438.9261 101.6834 0.0000 43967.4014 -129625.2500 252.6813 -173592.6514 -129315.7008 252.7317 25.2245 61.8591 749470.8613 25.3763 25.4165 PRESSURE: 118200 -0.319149 -114.19 -127.085 -65.253 108.466 159.955 -109.472 65.3392 -64.8133 GPRESSURE: 118200 12.1463 -151.381 -179.999 -93.384 143.009 85.2609 -90.9597 50.5726 -27.6997 PRESSAVG: 118200 -16.4418 -112.408 -47.8101 -51.7681 46.2415 39.6188 -8.82768 -40.8464 -40.2276 GPRESSAVG: 118200 -10.3005 -118.029 -49.5897 -47.1167 44.7973 36.1533 -8.31747 -45.7791 -46.3693 TIMING: 118200 CPU: 702.271, 0.00566198/step Wall: 702.271, 0.00566198/step, 0 hours remaining, 245.464844 MB of memory in use. ENERGY: 118200 3436.2161 18065.7140 14697.2975 221.9377 -214567.4088 4498.4428 97.4855 0.0000 43981.0559 -129569.2592 252.7597 -173550.3151 -129260.9228 252.4419 14.4446 42.4853 750475.0239 -3.4760 -3.9575 TCL: Setting parameter langevintemp to 256 TCL: Setting parameter langevinpistontemp to 256 TCL: Running for 600 steps PRESSURE: 118200 1.67609 -116.345 -128.692 -67.4076 102.762 159.899 -111.079 65.2834 -60.5782 GPRESSURE: 118200 11.8001 -151.794 -179.785 -93.7974 143.113 85.1326 -90.746 50.4442 -27.6755 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 118200 3436.2161 18065.7140 14697.2975 221.9377 -214567.4083 4498.4428 97.4855 0.0000 43979.9344 -129570.3802 252.7533 -173550.3146 -129260.7896 252.7533 14.6201 42.4124 750475.0239 14.6201 42.4124 PRESSURE: 118240 -148.966 -102.06 98.2427 -73.9549 -288.112 156.552 99.6108 65.6557 4.14246 GPRESSURE: 118240 -68.1886 -168.298 94.7663 93.8971 -238.098 229.815 166.112 148.584 -27.7376 PRESSAVG: 118240 -69.6135 -29.3156 -69.9627 6.03539 -64.4613 68.6287 -59.8578 -28.0386 69.113 GPRESSAVG: 118240 -77.5492 -30.9717 -69.876 1.38433 -59.1272 79.8306 -69.9419 -27.4318 71.8883 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 118240 CPU: 702.51, 0.00567006/step Wall: 702.51, 0.00567006/step, 0.000882009 hours remaining, 245.464844 MB of memory in use. ENERGY: 118240 3394.8096 18032.7336 14690.7243 222.9697 -214360.3137 4298.8079 111.4021 0.0000 44037.7776 -129571.0891 253.0857 -173608.8666 -129251.0852 252.1207 -144.3117 -111.3414 751266.8324 -21.6539 -21.5960 PRESSURE: 118280 -313.658 -63.4288 78.7599 -73.5314 22.8532 126.739 58.936 173.019 -385.881 GPRESSURE: 118280 -313.319 -1.56318 92.7909 -102.535 95.264 215.157 56.0183 102.244 -373.264 PRESSAVG: 118280 -109.593 -44.8938 78.0575 -31.7898 86.6443 116.098 66.7437 86.3355 14.483 GPRESSAVG: 118280 -101.214 -41.8815 84.755 -28.2667 80.2687 106.66 71.3938 90.2021 13.0938 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 118280 CPU: 702.739, 0.00572527/step Wall: 702.739, 0.00572528/step, 0.000826984 hours remaining, 245.464844 MB of memory in use. ENERGY: 118280 3493.4581 18067.1316 14788.1341 218.8317 -214204.1252 4190.3474 105.3134 0.0000 43731.1090 -129609.7998 251.3233 -173340.9088 -129303.9869 252.1729 -225.5619 -197.1062 750467.9023 -2.8217 -2.6171 PRESSURE: 118320 -155.692 -143.191 59.2673 -166.806 171.701 48.7173 -28.4134 164.895 -40.563 GPRESSURE: 118320 -77.7382 -120.706 -29.98 -142.902 113.657 57.9057 -85.5275 232.464 37.0444 PRESSAVG: 118320 -14.4191 -19.8581 -32.1397 -38.9825 110.057 -63.1943 -79.2225 28.8563 -26.3427 GPRESSAVG: 118320 -18.9931 -25.2745 -41.0599 -32.7997 116.783 -59.7589 -77.9393 32.7572 -27.9906 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 118320 CPU: 702.968, 0.00570634/step Wall: 702.968, 0.00570634/step, 0.000760845 hours remaining, 245.464844 MB of memory in use. ENERGY: 118320 3381.5504 18098.5856 14712.7262 225.5180 -214200.5597 4230.1541 109.3636 0.0000 43833.3318 -129609.3301 251.9108 -173442.6618 -129304.9722 252.3886 -8.1846 24.3210 749910.2011 23.0985 23.2666 PRESSURE: 118360 -326.726 -10.5 -44.3343 -35.7952 -71.572 -18.1955 -90.2642 57.4247 144.701 GPRESSURE: 118360 -316.543 35.1881 1.93731 42.3942 10.8448 -38.2132 -80.0257 71.3897 151.41 PRESSAVG: 118360 -52.69 -16.0136 41.2541 -39.5841 16.8943 49.2296 -35.3562 153.687 12.0201 GPRESSAVG: 118360 -49.2942 -18.6665 50.9995 -42.4118 10.8903 51.3907 -43.8848 146.045 15.2587 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 118360 CPU: 703.197, 0.00573598/step Wall: 703.197, 0.00573598/step, 0.000701064 hours remaining, 245.464844 MB of memory in use. ENERGY: 118360 3492.6652 18019.5077 14708.7430 222.1904 -214512.1985 4505.7170 102.7635 0.0000 43864.5817 -129596.0301 252.0904 -173460.6118 -129284.7859 252.2275 -84.5323 -51.4293 749893.8091 -7.9252 -7.7151 PRESSURE: 118400 -59.3367 66.8794 168.891 31.7254 -35.9093 -130.709 158.433 -120.167 -93.6231 GPRESSURE: 118400 -34.6232 95.5131 121.293 9.92758 46.0811 -73.934 127.834 -84.0132 -106.08 PRESSAVG: 118400 -78.8781 26.2016 33.9286 -10.6211 94.9732 -69.0756 16.0838 -32.2583 -5.34623 GPRESSAVG: 118400 -81.6516 35.6891 24.5845 -16.1858 99.8239 -70.944 18.9336 -27.7119 -6.94577 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 118400 CPU: 703.426, 0.00572271/step Wall: 703.426, 0.00572271/step, 0.000635857 hours remaining, 245.464844 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: 118400 3458.7644 18119.3632 14703.0023 220.4643 -214367.0818 4273.8815 99.1662 0.0000 43897.6463 -129594.7936 252.2804 -173492.4399 -129294.5641 252.7862 -62.9564 -31.5406 750593.8786 3.5830 3.7422 PRESSURE: 118440 155.153 -42.602 -106.801 -49.8404 193.936 245.063 -155.933 173.972 -78.6256 GPRESSURE: 118440 125.828 50.2724 -1.82511 -77.0575 227.42 327.839 -135.447 44.4783 -14.107 PRESSAVG: 118440 9.30698 -14.1917 102.487 -38.9877 37.5981 29.1754 65.0332 -6.42395 -70.5146 GPRESSAVG: 118440 11.8253 -12.3849 119.178 -36.4736 39.5209 29.2708 59.4733 -13.5104 -73.9218 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 118440 CPU: 703.655, 0.00572871/step Wall: 703.655, 0.00572871/step, 0.000572871 hours remaining, 245.464844 MB of memory in use. ENERGY: 118440 3423.1240 18206.6223 14701.6233 201.9723 -214560.9421 4415.7259 105.5748 0.0000 43938.0460 -129568.2535 252.5126 -173506.2994 -129267.4076 253.0069 90.1545 113.0471 750342.7692 -7.8698 -7.5252 PRESSURE: 118480 -367.876 -181.279 155.286 -123.635 -60.0738 103.606 80.4864 19.6605 247.026 GPRESSURE: 118480 -308.026 -204.448 90.7553 -88.0325 -1.20334 26.4178 49.6296 -81.4898 217.499 PRESSAVG: 118480 -8.87238 -49.1129 -29.7157 -24.3376 187.661 129.069 -92.748 59.127 10.0592 GPRESSAVG: 118480 -10.7196 -50.4698 -45.0827 -27.3621 182.136 129.756 -85.474 67.9407 16.6023 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 118480 CPU: 703.885, 0.00575009/step Wall: 703.885, 0.00575009/step, 0.000511119 hours remaining, 245.464844 MB of memory in use. ENERGY: 118480 3453.3089 18043.0702 14747.0273 208.1143 -214625.2146 4614.2677 106.7701 0.0000 43914.7666 -129537.8895 252.3788 -173452.6561 -129235.0405 252.6386 -60.3080 -30.5768 749761.4173 62.9494 62.6729 PRESSURE: 118520 -31.2952 23.5812 63.8776 72.456 198.431 -100.348 -2.9151 -159.919 -221.381 GPRESSURE: 118520 12.1473 -27.4496 55.8835 165.328 190.813 -71.5619 -48.4516 -74.2728 -183.476 PRESSAVG: 118520 -62.7997 -25.8137 139.945 32.2144 -20.9991 55.7892 62.1569 -26.2587 27.8566 GPRESSAVG: 118520 -57.125 -24.7682 140.765 33.9633 -26.6531 50.1218 65.1168 -28.0216 27.4403 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 118520 CPU: 704.115, 0.00574983/step Wall: 704.115, 0.00574983/step, 0.000447209 hours remaining, 245.464844 MB of memory in use. ENERGY: 118520 3490.4561 18058.7196 14777.8132 208.6573 -214548.4630 4443.7617 106.4960 0.0000 43951.0367 -129511.5224 252.5872 -173462.5590 -129211.2979 252.3785 -18.0816 6.4949 750779.4779 -18.6474 -18.7793 PRESSURE: 118560 48.0203 -13.9826 -183.128 44.343 -30.5425 -102.994 -171.66 -132.013 -183.666 GPRESSURE: 118560 74.6181 -115.557 -69.8325 70.159 64.488 -136.324 -207.824 -130.088 -198.472 PRESSAVG: 118560 -32.6004 11.0468 -32.1379 58.9104 53.7559 -21.3359 -59.1902 -66.0221 19.431 GPRESSAVG: 118560 -36.6856 -5.13628 -36.9465 65.6057 56.4784 -20.0262 -57.7086 -68.9743 19.5487 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 118560 CPU: 704.344, 0.00571182/step Wall: 704.344, 0.00571182/step, 0.000380788 hours remaining, 245.464844 MB of memory in use. ENERGY: 118560 3442.5567 18075.3005 14721.0581 207.9107 -214206.9789 4293.5744 103.9004 0.0000 43918.3202 -129444.3578 252.3992 -173362.6781 -129133.9018 252.9220 -55.3962 -19.7887 750706.9885 13.5288 13.1138 PRESSURE: 118600 86.7094 30.6535 -160.724 54.2444 84.7729 64.4137 -85.5585 67.0057 409.096 GPRESSURE: 118600 154.617 95.7472 -194.855 61.9276 143.586 57.9695 24.7483 13.2639 370.711 PRESSAVG: 118600 -64.3132 -22.2258 -41.5548 20.619 -2.334 -4.38205 8.07535 -11.3416 -77.4742 GPRESSAVG: 118600 -62.7907 -8.17298 -29.2492 20.7882 0.714992 3.14021 5.09969 -10.7342 -80.3011 TIMING: 118600 CPU: 704.572, 0.00570795/step Wall: 704.572, 0.00570795/step, 0.000317108 hours remaining, 245.464844 MB of memory in use. ENERGY: 118600 3482.6082 18121.4056 14734.2265 214.6168 -214534.6172 4549.6275 102.3498 0.0000 43929.5228 -129400.2598 252.4636 -173329.7826 -129091.5395 252.4568 193.5259 222.9715 750744.1739 -48.0405 -47.4589 PRESSURE: 118640 -81.9828 -134.664 -326.137 -137.668 199.143 -220.942 -275.568 -189.274 -140.269 GPRESSURE: 118640 10.5392 -78.0821 -281.493 -185.049 192.34 -244.581 -140.138 -120.519 -132.626 PRESSAVG: 118640 2.07056 51.7873 -164.849 56.9447 16.8392 -102.824 -102.62 -89.2099 49.3298 GPRESSAVG: 118640 1.28345 46.868 -169.717 58.615 12.5468 -105.859 -91.2602 -92.298 53.7627 TIMING: 118640 CPU: 704.802, 0.00574624/step Wall: 704.802, 0.00574623/step, 0.000255388 hours remaining, 245.464844 MB of memory in use. ENERGY: 118640 3426.1361 18136.5111 14735.0967 218.0846 -214111.8672 4220.2095 103.8376 0.0000 43974.6443 -129297.3472 252.7229 -173271.9916 -128991.2414 252.5992 -7.7029 23.4178 750373.2270 22.7465 22.5310 PRESSURE: 118680 -70.9425 90.3548 -82.673 53.4754 -484.29 16.0058 -92.1346 33.8629 -90.5985 GPRESSURE: 118680 -81.832 116.082 -93.8988 -25.1295 -416.134 116.657 -109.003 -159.954 -46.162 PRESSAVG: 118680 -14.3766 10.5648 -11.8349 -8.35992 -4.25218 -170.216 14.8462 -150.05 -116.927 GPRESSAVG: 118680 -17.5314 14.4324 -9.94575 -12.194 1.68072 -175.652 -5.86227 -144.47 -119.534 TIMING: 118680 CPU: 705.032, 0.0057421/step Wall: 705.032, 0.0057421/step, 0.000191403 hours remaining, 245.464844 MB of memory in use. ENERGY: 118680 3433.6567 18052.4413 14800.8798 211.0479 -214050.5877 4126.4804 105.6596 0.0000 44098.5725 -129221.8494 253.4351 -173320.4219 -128905.9201 252.7937 -215.2771 -181.3760 750702.0416 -45.1853 -45.1281 PRESSURE: 118720 -205.076 66.3374 -177.033 19.9834 -608.457 -111.688 -198.97 -29.6761 215.734 GPRESSURE: 118720 -193.955 13.9059 -184.424 33.8969 -534.663 -71.1071 -245.516 71.8701 228.3 PRESSAVG: 118720 104.334 -9.05183 40.1505 -52.3816 -11.1896 -49.0015 24.887 9.62714 130.992 GPRESSAVG: 118720 103.924 -12.082 40.6602 -51.4769 -12.3443 -49.0446 28.8501 15.5188 132.156 TIMING: 118720 CPU: 705.259, 0.00568019/step Wall: 705.259, 0.0056802/step, 0.000126227 hours remaining, 245.464844 MB of memory in use. ENERGY: 118720 3482.1420 18109.8068 14742.8842 214.3051 -214255.5087 4371.6991 108.2190 0.0000 43983.9720 -129242.4805 252.7765 -173226.4525 -128928.8013 253.4712 -199.2664 -166.7728 750415.8268 74.7119 74.5785 PRESSURE: 118760 -312.251 14.6212 80.5025 4.9336 -394.803 87.1319 91.2945 115.745 -409.328 GPRESSURE: 118760 -298.011 -33.5885 104.059 -52.3013 -393.482 5.4295 87.9297 181.489 -340.504 PRESSAVG: 118760 86.776 -30.6188 14.7559 -60.3219 -62.3133 -157.325 0.317258 -86.509 -36.1689 GPRESSAVG: 118760 84.835 -30.9479 15.6293 -61.4986 -63.6484 -151.194 -2.57085 -96.9202 -32.5491 TIMING: 118760 CPU: 705.487, 0.00570558/step Wall: 705.487, 0.00570558/step, 6.33953e-05 hours remaining, 245.464844 MB of memory in use. ENERGY: 118760 3522.1993 18125.8904 14755.1288 208.2793 -214145.1148 4173.1147 106.4246 0.0000 44056.3094 -129197.7684 253.1922 -173254.0778 -128893.7955 253.4481 -372.1273 -343.9989 750712.0030 -3.9021 -3.7875 PRESSURE: 118800 157.686 -395.688 -42.466 -341.673 12.0679 -169.712 17.2343 -196.89 -360.682 GPRESSURE: 118800 180.32 -387.867 -56.7227 -316.713 -2.25116 -124.034 6.92428 -134.138 -278.871 PRESSAVG: 118800 154.531 -45.2176 -20.9344 -21.7147 -7.99979 -39.726 20.8453 -51.1676 -15.7763 GPRESSAVG: 118800 156.27 -36.8287 -28.0607 -25.5941 -8.48781 -43.7044 17.7411 -46.8475 -16.0061 TIMING: 118800 CPU: 705.715, 0.00569207/step Wall: 705.715, 0.00569208/step, 0 hours remaining, 245.464844 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: 118800 3514.4727 18100.9075 14794.0430 192.2232 -214576.9482 4602.6745 101.2906 0.0000 44001.5620 -129269.7747 252.8776 -173271.3367 -128963.8722 253.5251 -63.6429 -33.6005 748998.0283 43.5850 43.9254 TCL: Setting parameter langevintemp to 257 TCL: Setting parameter langevinpistontemp to 257 TCL: Running for 600 steps PRESSURE: 118800 159.002 -392.286 -43.4478 -338.271 10.0507 -169.465 16.2522 -196.643 -361.185 GPRESSURE: 118800 180.07 -387.213 -56.9644 -316.059 -2.2315 -124.315 6.68233 -134.42 -278.934 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 118800 3514.4727 18100.9075 14794.0430 192.2232 -214576.9480 4602.6747 101.2906 0.0000 44000.4396 -129270.8968 252.8711 -173271.3364 -128964.8577 252.8711 -64.0441 -33.6984 748998.0283 -64.0441 -33.6984 PRESSURE: 118840 -206.158 -219.471 -259.187 -167.042 24.6647 -41.7484 -198.612 -90.9131 -180.651 GPRESSURE: 118840 -186.23 -192.564 -153.525 -181.459 42.6849 -43.8181 -229.274 -113.358 -144.663 PRESSAVG: 118840 -2.12927 -116.055 -84.5022 -60.5775 14.2986 45.9349 -31.8333 0.766344 19.1168 GPRESSAVG: 118840 2.9533 -127.474 -71.0713 -54.1353 14.9264 53.0972 -21.944 1.87166 13.3461 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 118840 CPU: 705.958, 0.00575827/step Wall: 705.958, 0.00575827/step, 0.000895732 hours remaining, 245.464844 MB of memory in use. ENERGY: 118840 3436.3835 18147.9915 14741.7033 223.0109 -214443.5478 4355.5170 99.2019 0.0000 44183.3692 -129256.3706 253.9224 -173439.7397 -128949.5704 253.1913 -120.7147 -96.0693 749824.7416 10.4287 10.4086 PRESSURE: 118880 -128.488 -91.735 -103.345 -11.2839 102.992 -117.132 -54.375 -152.424 128.32 GPRESSURE: 118880 -122.059 -9.86792 -168.697 38.3209 213.509 -105.103 32.1185 -43.7836 118.441 PRESSAVG: 118880 55.7355 -95.0042 65.1531 -28.2108 -21.0657 68.0911 125.355 31.5218 1.03299 GPRESSAVG: 118880 51.0925 -80.9133 56.7561 -40.1617 -22.9873 60.0535 120.367 28.6926 7.25641 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 118880 CPU: 706.188, 0.0057427/step Wall: 706.188, 0.0057427/step, 0.000829501 hours remaining, 245.464844 MB of memory in use. ENERGY: 118880 3431.1116 18077.9034 14707.4264 222.6972 -214329.7448 4492.1482 96.7157 0.0000 44148.8827 -129152.8596 253.7242 -173301.7423 -128842.1269 253.6070 34.2749 69.9639 750274.5301 11.9010 11.7872 PRESSURE: 118920 36.4175 -11.7028 195.534 98.1688 22.7253 23.7376 255.839 25.2848 -208.795 GPRESSURE: 118920 110.206 -36.3281 239.831 93.3515 -56.7854 34.6638 274.15 94.881 -117.961 PRESSAVG: 118920 2.21541 -61.09 -5.7065 34.7895 -11.3966 44.5866 60.4462 16.7831 -23.072 GPRESSAVG: 118920 0.725354 -71.5292 -6.95334 42.2671 -8.3529 39.1736 60.7876 29.9927 -25.3924 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 118920 CPU: 706.419, 0.00578699/step Wall: 706.419, 0.00578699/step, 0.000771599 hours remaining, 245.464844 MB of memory in use. ENERGY: 118920 3462.2267 18211.3397 14786.5617 210.3610 -214168.5743 4410.8022 105.8935 0.0000 43973.6966 -129007.6929 252.7174 -172981.3895 -128709.7876 253.5227 -49.8840 -21.5136 750438.2661 -10.7511 -11.0066 PRESSURE: 118960 -40.2675 -87.7401 -12.2069 -22.1725 -344.96 162.903 -28.0149 145.759 -323.306 GPRESSURE: 118960 -45.3283 -145.927 -19.2933 -24.7127 -310.88 140.687 -24.0191 157.581 -277.408 PRESSAVG: 118960 33.6835 25.8891 103.16 118.073 -53.919 115.905 125.091 115.156 -10.3819 GPRESSAVG: 118960 35.0294 27.4285 100.034 114.248 -55.0404 112.86 132.707 105.621 -11.6715 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 118960 CPU: 706.648, 0.00571996/step Wall: 706.648, 0.00571996/step, 0.000699106 hours remaining, 245.464844 MB of memory in use. ENERGY: 118960 3454.8492 18322.8355 14756.3681 209.5495 -214120.0138 4315.4297 111.1329 0.0000 44024.4596 -128925.3893 253.0092 -172949.8489 -128627.1114 254.4366 -236.1777 -211.2054 750616.4592 -10.2058 -10.5608 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 119000 WRITING COORDINATES TO RESTART FILE AT STEP 119000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 119000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 119000 -299.146 76.9739 23.5277 75.9267 88.3645 -163.506 -5.40401 -121.367 -82.9948 GPRESSURE: 119000 -246.065 103.115 40.7196 175.456 42.3362 -151.488 7.64551 -52.6035 -1.68298 PRESSAVG: 119000 0.928232 37.125 38.6013 71.5307 29.9759 30.6184 4.1098 36.9771 33.7147 GPRESSAVG: 119000 5.11438 36.2648 43.3642 87.4754 22.4198 37.5777 5.44863 33.9656 36.3114 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 119000 CPU: 706.955, 0.00767397/step Wall: 706.955, 0.00767397/step, 0.000852664 hours remaining, 245.464844 MB of memory in use. ENERGY: 119000 3484.8235 18109.8706 14765.7954 213.9640 -214011.3710 4223.9834 112.9634 0.0000 44229.1257 -128870.8449 254.1854 -173099.9707 -128558.5699 254.0181 -97.9253 -68.4707 750134.9945 21.5396 21.2819 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 119000 PRESSURE: 119040 217.285 69.2409 44.0106 26.4317 509.402 -54.1226 63.2481 8.85943 150.649 GPRESSURE: 119040 180.184 35.6859 13.3168 -6.90996 618.093 -73.1257 89.0635 77.3187 174.161 PRESSAVG: 119040 -38.3213 -28.5231 39.9406 -58.5398 151.954 -118.467 40.4367 -58.729 12.5278 GPRESSAVG: 119040 -43.3761 -19.5904 44.4692 -75.0591 159.94 -117.12 33.2108 -62.2166 8.44972 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 119040 CPU: 707.185, 0.00575941/step Wall: 707.185, 0.00575941/step, 0.000575941 hours remaining, 245.464844 MB of memory in use. ENERGY: 119040 3448.7922 18148.5231 14746.2236 206.3494 -214441.6651 4678.2180 109.0661 0.0000 44298.1793 -128806.3132 254.5822 -173104.4925 -128505.9612 254.2109 292.4454 324.1461 750250.2874 42.0536 41.6712 PRESSURE: 119080 -148.468 184.454 -90.8313 138.63 219.06 -322.394 -63.877 -272.495 -190.195 GPRESSURE: 119080 -91.3386 168.785 -98.4038 121.723 236.329 -286.147 -103.504 -209.913 -178.632 PRESSAVG: 119080 3.81448 175.956 -34.6061 130.217 83.2241 -120.012 -2.81347 -63.4543 14.6381 GPRESSAVG: 119080 3.46542 168.076 -38.1193 133.32 81.2321 -112.127 0.0764995 -52.6944 16.5269 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 119080 CPU: 707.413, 0.0056926/step Wall: 707.413, 0.0056926/step, 0.000506009 hours remaining, 245.464844 MB of memory in use. ENERGY: 119080 3438.4419 18137.7239 14714.6619 225.7532 -213919.9770 4287.3694 96.4982 0.0000 44319.9145 -128699.6139 254.7072 -173019.5285 -128383.4464 254.8365 -39.8678 -11.2138 750259.6508 33.8922 33.7415 PRESSURE: 119120 23.2457 293.917 74.3875 253.462 65.2048 33.7669 70.0905 92.164 -232.03 GPRESSURE: 119120 -32.227 219.782 10.7304 263.392 125.627 32.2567 105.284 45.0962 -171.487 PRESSAVG: 119120 -83.608 102.169 17.49 56.977 128.437 -106.294 25.9463 -50.6386 -54.0382 GPRESSAVG: 119120 -90.1964 95.1217 15.3748 64.066 132.336 -110.007 29.2761 -72.394 -52.6328 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 119120 CPU: 707.643, 0.00574557/step Wall: 707.643, 0.00574556/step, 0.000446877 hours remaining, 245.464844 MB of memory in use. ENERGY: 119120 3368.5943 18299.6468 14721.5738 204.3849 -214018.2553 4267.5775 97.8485 0.0000 44322.3708 -128736.2586 254.7213 -173058.6294 -128428.1389 254.4744 -47.8599 -26.0290 751186.2727 -3.0699 -3.4976 PRESSURE: 119160 13.2987 -311.098 267.144 -285.813 184.062 -192.129 217.09 -119.643 401.913 GPRESSURE: 119160 167.857 -255.255 246.174 -185.64 117.259 -287.942 168.444 -77.2933 396.327 PRESSAVG: 119160 -97.2721 24.9232 156.656 12.2375 104.377 -181.435 119.398 -119.103 36.2256 GPRESSAVG: 119160 -90.8485 24.917 160.397 11.0627 97.4388 -187.715 111.266 -106.079 35.476 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 119160 CPU: 707.872, 0.00573519/step Wall: 707.872, 0.00573519/step, 0.000382346 hours remaining, 245.464844 MB of memory in use. ENERGY: 119160 3415.8085 18129.9666 14696.6291 211.3737 -213996.4141 4393.3136 95.6549 0.0000 44329.1045 -128724.5630 254.7600 -173053.6675 -128410.6363 255.1451 199.7578 227.1478 751049.8415 14.4436 14.0221 PRESSURE: 119200 -182.58 47.6466 285.65 102.062 187 -198.407 193.63 -104.88 104.767 GPRESSURE: 119200 -221.242 -32.7273 292.495 37.5708 282.857 -190.83 130.29 -119.398 122.38 PRESSAVG: 119200 -132.984 -87.8039 103.498 -48.8583 146.885 -174.639 35.4412 -74.7415 -42.6217 GPRESSAVG: 119200 -137.892 -79.7869 106.051 -56.2219 151.485 -169.551 42.3957 -71.9929 -43.0079 TIMING: 119200 CPU: 708.1, 0.00569493/step Wall: 708.1, 0.00569493/step, 0.000316385 hours remaining, 245.464844 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: 119200 3386.7822 18169.0259 14706.2682 219.2067 -214013.3891 4453.2132 97.4888 0.0000 44311.7758 -128669.6282 254.6604 -172981.4040 -128350.1836 254.7386 36.3958 61.3315 751825.2713 -9.5737 -9.8049 PRESSURE: 119240 -60.8222 70.1041 116.402 144.288 197.452 31.7388 58.7693 99.5948 255.488 GPRESSURE: 119240 -27.1439 95.205 58.7902 237.351 205.128 -25.3024 37.3252 86.2305 299.026 PRESSAVG: 119240 -5.04001 -85.5959 106.726 -15.2123 59.2196 -157.101 35.1794 -81.115 23.5728 GPRESSAVG: 119240 -4.37039 -87.8707 98.3018 -7.02191 56.4614 -156.025 38.5292 -81.1537 24.3436 TIMING: 119240 CPU: 708.329, 0.00571436/step Wall: 708.329, 0.00571435/step, 0.000253971 hours remaining, 245.464844 MB of memory in use. ENERGY: 119240 3385.7209 18215.7233 14699.0656 208.9411 -213969.7754 4516.6244 101.6183 0.0000 44294.7415 -128547.3403 254.5625 -172842.0819 -128234.6259 254.4539 130.7059 159.0033 752027.1500 25.9175 25.4782 PRESSURE: 119280 216.563 110.094 -18.8518 194.479 265.037 23.6604 6.4959 83.8902 149.127 GPRESSURE: 119280 279.373 85.2913 -50.9008 37.881 289.194 56.2353 -97.5339 95.0186 145.191 PRESSAVG: 119280 -81.1151 -16.8305 66.2827 65.9255 43.0445 -1.56664 46.2394 68.7221 36.2015 GPRESSAVG: 119280 -78.8895 -18.6394 67.3987 67.0974 42.1924 2.77801 29.381 60.354 34.925 TIMING: 119280 CPU: 708.557, 0.00571269/step Wall: 708.557, 0.00571269/step, 0.000190423 hours remaining, 245.464844 MB of memory in use. ENERGY: 119280 3466.6438 18083.7529 14746.1632 199.6376 -213722.5212 4323.4071 103.0069 0.0000 44327.9753 -128471.9345 254.7535 -172799.9097 -128157.0694 254.4225 210.2420 237.9194 752343.5617 -0.6230 -0.5907 PRESSURE: 119320 -97.7098 -133.391 68.5625 -70.5351 -119.462 -238.218 89.2846 -138.569 116.951 GPRESSURE: 119320 -9.85527 -191.774 213.564 134.844 -102.54 -357.759 116.275 -98.4098 85.2665 PRESSAVG: 119320 61.9058 -60.4442 -62.4565 9.24632 2.74056 -129.9 -35.9327 -45.6482 -9.81281 GPRESSAVG: 119320 57.6741 -60.8064 -63.6121 7.50014 6.96737 -138.713 -20.6734 -33.5847 -10.9597 TIMING: 119320 CPU: 708.786, 0.00571405/step Wall: 708.786, 0.00571405/step, 0.000126979 hours remaining, 245.464844 MB of memory in use. ENERGY: 119320 3489.3388 18264.0496 14768.0171 223.4459 -214268.4028 4530.1259 101.6959 0.0000 44497.2225 -128394.5071 255.7261 -172891.7296 -128080.8335 255.2414 -33.4068 -9.0428 751491.7377 18.2779 17.8939 PRESSURE: 119360 -2.2534 23.5476 -181.419 65.2648 -222.114 -32.0588 -190.307 -49.2218 0.628285 GPRESSURE: 119360 -8.89462 -41.7362 -166.676 -26.4749 -193.2 -16.4308 -168.405 -35.5605 75.5851 PRESSAVG: 119360 -8.9057 -9.7801 -23.3915 43.263 16.2774 7.14404 -16.9094 53.5505 -8.57735 GPRESSAVG: 119360 -10.4213 -10.1667 -15.9964 44.1309 16.4468 11.6991 -11.7162 55.3811 -7.29382 TIMING: 119360 CPU: 709.016, 0.00574963/step Wall: 709.016, 0.00574964/step, 6.38849e-05 hours remaining, 245.464844 MB of memory in use. ENERGY: 119360 3429.8362 18349.1902 14739.5763 212.1518 -213777.9557 4390.9646 93.4518 0.0000 44267.9713 -128294.8135 254.4086 -172562.7848 -127988.0476 255.6264 -74.5799 -42.1699 752562.8619 -0.4019 -0.4228 PRESSURE: 119400 -349.8 106.17 20.5614 160.998 190.705 -48.0942 7.94279 -118.507 -490.552 GPRESSURE: 119400 -310.391 168.611 10.7443 188.309 172.268 -44.0353 -78.497 -113.406 -424.412 PRESSAVG: 119400 -52.9281 -9.65155 -36.4292 40.5119 -1.59436 -12.9244 -41.3754 -68.1402 -9.38917 GPRESSAVG: 119400 -49.2747 -4.05728 -41.3193 31.5458 -4.49687 -12.321 -60.3097 -80.338 -9.9287 TIMING: 119400 CPU: 709.245, 0.00572067/step Wall: 709.245, 0.00572067/step, 0 hours remaining, 245.464844 MB of memory in use. ENERGY: 119400 3452.3272 18284.1186 14775.2550 212.6231 -213860.8625 4193.5037 96.6782 0.0000 44558.4615 -128287.8953 256.0781 -172846.3567 -127977.3065 255.6406 -216.5490 -187.5118 752395.4443 -21.3039 -21.2334 TCL: Setting parameter langevintemp to 258 TCL: Setting parameter langevinpistontemp to 258 TCL: Running for 600 steps PRESSURE: 119400 -347.557 105.809 23.6057 160.637 191.788 -45.3644 10.9872 -115.777 -493.305 GPRESSURE: 119400 -310.051 168.694 10.5007 188.392 172.463 -43.9717 -78.7405 -113.343 -425.19 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 119400 3452.3272 18284.1186 14775.2550 212.6231 -213860.8622 4193.5037 96.6782 0.0000 44557.3101 -128289.0464 256.0715 -172846.3564 -127978.8822 256.0715 -216.3582 -187.5928 752395.4443 -216.3582 -187.5928 PRESSURE: 119440 12.2715 59.1368 275.367 94.2269 -260.737 83.8218 273.134 22.5716 18.13 GPRESSURE: 119440 54.9162 90.1934 237.544 130.991 -160.75 28.4101 120.949 86.789 -18.0221 PRESSAVG: 119440 26.0732 66.385 96.0547 118.913 -3.84055 3.40335 88.9512 -66.9072 1.82022 GPRESSAVG: 119440 29.9989 66.2643 86.098 128.081 -12.1829 2.03771 109.392 -59.7083 6.23008 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 119440 CPU: 709.486, 0.00572852/step Wall: 709.486, 0.00572852/step, 0.000891103 hours remaining, 245.464844 MB of memory in use. ENERGY: 119440 3433.0450 18306.1258 14784.4791 229.6525 -213855.4369 4428.9672 110.1555 0.0000 44417.0632 -128145.9486 255.2655 -172563.0118 -127836.4648 255.3036 -76.7784 -41.2852 752103.2427 8.0176 8.0154 PRESSURE: 119480 -78.2168 -0.712613 -144.538 30.3858 149.184 -106.286 -187.844 -132.854 -169.173 GPRESSURE: 119480 -40.3314 -129.167 -81.5699 110.929 158.668 -6.9368 -32.596 -169.599 -130.116 PRESSAVG: 119480 -97.9273 50.8214 22.4329 80.0072 -2.50851 -80.993 -11.4356 -120.291 -26.4082 GPRESSAVG: 119480 -104.137 46.8522 37.6899 80.0042 12.0334 -76.025 -12.1047 -125.846 -32.744 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 119480 CPU: 709.713, 0.00566763/step Wall: 709.713, 0.00566763/step, 0.000818658 hours remaining, 245.464844 MB of memory in use. ENERGY: 119480 3481.5772 18356.4658 14783.7376 231.1366 -213957.5514 4586.7641 118.6247 0.0000 44321.7533 -128077.4921 254.7177 -172399.2454 -127767.9997 255.7356 -32.7354 -3.9266 752323.4399 -42.2813 -41.6159 PRESSURE: 119520 34.7859 100.107 -1.84481 116.641 106.177 78.8347 -66.7644 64.0803 237.407 GPRESSURE: 119520 73.2707 132.669 7.09686 114.103 113.323 86.5186 -53.7 -67.1073 268.931 PRESSAVG: 119520 13.5689 24.7968 6.64542 42.1732 41.1392 10.4985 -44.0801 -17.3043 32.9433 GPRESSAVG: 119520 19.8085 28.6237 0.541771 34.2704 30.2752 4.54496 -52.2359 -16.6316 35.1808 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 119520 CPU: 709.94, 0.00568568/step Wall: 709.94, 0.00568569/step, 0.000758091 hours remaining, 245.464844 MB of memory in use. ENERGY: 119520 3419.7127 18240.5083 14758.7841 210.6199 -213664.8910 4307.1852 112.0982 0.0000 44532.6894 -128083.2932 255.9300 -172615.9826 -127765.8997 255.5743 126.1232 151.8414 751657.9926 29.2171 28.4215 PRESSURE: 119560 -114.956 -312.661 44.6148 -273.584 14.0692 15.582 2.54755 51.8859 459.341 GPRESSURE: 119560 35.5493 -319.868 87.546 -240.387 -6.95005 -26.4845 -17.4776 5.8823 438.924 PRESSAVG: 119560 41.9207 -169.189 -17.7166 -135.417 -28.2939 -39.1843 -72.9162 -19.2456 -29.7368 GPRESSAVG: 119560 38.9672 -167.061 -13.9749 -136.489 -22.5305 -33.0303 -73.176 -13.8841 -31.8533 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 119560 CPU: 710.167, 0.00566402/step Wall: 710.167, 0.00566402/step, 0.000692269 hours remaining, 245.464844 MB of memory in use. ENERGY: 119560 3504.5518 18063.0697 14769.4256 231.8132 -213740.8574 4501.8673 106.6483 0.0000 44466.1175 -128097.3639 255.5474 -172563.4815 -127790.1355 256.0072 119.4848 155.8410 752111.0999 -5.3700 -5.1389 PRESSURE: 119600 -438.421 -192.283 126.8 -179.761 -285.146 -6.4236 25.9578 25.9738 155.797 GPRESSURE: 119600 -393.429 -204.228 101.654 -102.162 -253.443 22.4899 93.3588 23.071 147.821 PRESSAVG: 119600 -9.2825 -55.2453 76.3735 -32.6226 25.3275 -29.4973 1.31387 3.2946 17.41 GPRESSAVG: 119600 -7.78441 -57.8096 77.6232 -29.8092 21.145 -29.801 -7.65321 2.71772 17.8969 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 119600 CPU: 710.395, 0.00569178/step Wall: 710.395, 0.00569178/step, 0.00063242 hours remaining, 245.464844 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: 119600 3492.1481 18175.4468 14772.3019 211.1901 -213496.7223 4164.7555 95.8986 0.0000 44531.3201 -128053.6612 255.9221 -172584.9813 -127748.0894 256.0591 -189.2564 -166.3505 752920.7075 11.1517 10.4192 PRESSURE: 119640 48.1464 -64.3077 134.016 -27.7506 -475.151 103.344 24.7907 157.824 -73.5409 GPRESSURE: 119640 86.9567 52.9258 203.164 -88.0106 -447.464 118.542 81.0179 70.5522 -52.3052 PRESSAVG: 119640 -7.09001 -91.9132 68.8323 -64.8042 18.1607 15.8033 -40.8002 76.4158 60.2812 GPRESSAVG: 119640 -15.1202 -97.4107 56.8672 -61.8258 28.287 9.11891 -30.4741 76.5416 57.9901 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 119640 CPU: 710.621, 0.00567041/step Wall: 710.621, 0.0056704/step, 0.00056704 hours remaining, 245.464844 MB of memory in use. ENERGY: 119640 3415.8586 18203.0963 14756.4144 208.8457 -213460.1508 4199.2630 92.8960 0.0000 44584.6961 -127999.0807 256.2289 -172583.7768 -127687.2780 256.0160 -166.8483 -137.6043 753493.7474 23.7840 23.7189 PRESSURE: 119680 -229.117 9.31671 328.849 29.2063 -213.542 108.982 284.886 84.0886 159.681 GPRESSURE: 119680 -103.372 92.8707 328.525 66.4096 -210.259 153.447 53.209 -0.324746 112.844 PRESSAVG: 119680 74.2381 -62.7392 133.886 -32.0958 -78.1462 -114.97 63.9081 -98.6977 9.95697 GPRESSAVG: 119680 84.499 -51.3481 143.54 -34.0571 -91.7606 -117.94 67.8165 -92.1081 12.8249 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 119680 CPU: 710.851, 0.00572669/step Wall: 710.851, 0.0057267/step, 0.00050904 hours remaining, 245.464844 MB of memory in use. ENERGY: 119680 3394.3287 18310.0921 14770.2112 235.7680 -213869.2136 4498.6576 93.0306 0.0000 44550.3270 -128016.7985 256.0313 -172567.1255 -127699.3372 255.5106 -94.3260 -66.9290 753349.1069 2.0163 1.8544 PRESSURE: 119720 -36.8282 -248.899 115.275 -230.605 -188.399 -56.1924 85.819 -70.8081 -94.7843 GPRESSURE: 119720 13.1968 -249.637 88.2138 -160.821 -176.011 -70.844 55.1577 -34.1515 -65.9415 PRESSAVG: 119720 11.4592 -61.9809 91.2305 -43.3076 43.4702 44.6268 50.9337 7.9135 -21.1443 GPRESSAVG: 119720 3.66238 -67.4677 84.7256 -43.4201 48.1617 49.1965 45.5722 -0.682132 -17.7952 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 119720 CPU: 711.083, 0.00581121/step Wall: 711.083, 0.00581121/step, 0.000451983 hours remaining, 245.464844 MB of memory in use. ENERGY: 119720 3518.8431 18237.7910 14775.1952 200.7636 -213878.7631 4311.0988 100.1939 0.0000 44739.7659 -127995.1116 257.1200 -172734.8775 -127684.6339 256.3248 -106.6703 -76.2517 751983.1882 11.2617 11.3430 PRESSURE: 119760 -121.387 151.233 -46.9143 167.401 -98.4052 42.7857 -20.7108 56.3207 -64.2905 GPRESSURE: 119760 -41.2181 156.288 -21.6685 112.722 -108.988 -82.5206 -58.154 112.342 -48.9204 PRESSAVG: 119760 -25.3798 -53.004 62.6348 -37.8101 52.4622 33.1779 65.7718 24.8778 57.8575 GPRESSAVG: 119760 -21.8682 -59.3065 63.9208 -34.4331 50.0543 34.3997 65.2291 22.9279 58.5426 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 119760 CPU: 711.314, 0.00577647/step Wall: 711.314, 0.00577646/step, 0.000385097 hours remaining, 245.464844 MB of memory in use. ENERGY: 119760 3454.3736 18242.6048 14727.5063 206.9079 -213695.3004 4285.6796 101.0731 0.0000 44644.8260 -128032.3291 256.5744 -172677.1551 -127722.6835 257.0256 -94.6941 -66.3757 751776.4405 28.3133 28.9096 PRESSURE: 119800 55.9361 -153.154 36.0693 -123.497 -235.6 -18.5622 86.8624 46.9073 -487.051 GPRESSURE: 119800 31.1669 -129.451 25.8777 -133.313 -198.323 130.26 65.7148 54.5193 -411.83 PRESSAVG: 119800 88.1554 -23.9762 -103.638 -4.82701 46.538 -131.734 -65.1274 -80.0389 -56.9974 GPRESSAVG: 119800 86.2733 -14.7343 -101.348 -14.4393 49.5088 -128.727 -55.5087 -76.9032 -58.4809 TIMING: 119800 CPU: 711.542, 0.00570743/step Wall: 711.542, 0.00570743/step, 0.00031708 hours remaining, 245.464844 MB of memory in use. ENERGY: 119800 3434.2056 18206.9543 14723.6822 202.4820 -213424.6481 4037.8504 100.4682 0.0000 44673.1854 -128045.8200 256.7374 -172719.0055 -127735.3035 256.5788 -222.2381 -192.9952 752415.9090 25.8987 25.7671 PRESSURE: 119840 -389.174 14.7514 -94.1691 100.92 145.977 -24.3546 -70.4172 58.9212 52.5165 GPRESSURE: 119840 -359.506 -37.097 -25.0832 140.435 126.409 -55.3709 -23.0422 135.22 131.618 PRESSAVG: 119840 -74.7985 -108.61 -3.08257 -50.9496 22.8095 -58.0581 39.9529 19.2703 26.334 GPRESSAVG: 119840 -67.9758 -117.557 -4.942 -44.3807 19.0506 -61.5879 35.3902 24.0352 23.4616 TIMING: 119840 CPU: 711.771, 0.00571387/step Wall: 711.771, 0.00571387/step, 0.00025395 hours remaining, 245.464844 MB of memory in use. ENERGY: 119840 3539.7876 18284.2589 14718.2878 185.1426 -213917.5232 4378.8820 103.7600 0.0000 44691.8152 -128015.5891 256.8445 -172707.4044 -127711.0182 256.2107 -63.5601 -33.8264 751925.1531 -8.5516 -8.4879 PRESSURE: 119880 181.675 -200.661 196.471 -125.343 -135.188 6.49187 214.031 63.1881 -34.8963 GPRESSURE: 119880 119.825 -256.004 169.894 -176.61 -17.866 17.3864 45.9453 73.1699 -8.46206 PRESSAVG: 119880 -34.6852 -134.676 -6.58947 -48.0555 120.397 20.8575 2.72286 95.5421 14.0066 GPRESSAVG: 119880 -44.2488 -128.138 -1.29421 -48.9966 126.219 29.8717 -1.40759 75.569 17.4211 TIMING: 119880 CPU: 712, 0.00572916/step Wall: 712, 0.00572916/step, 0.000190972 hours remaining, 245.464844 MB of memory in use. ENERGY: 119880 3479.7785 18183.2985 14761.4680 203.5195 -213599.9305 4093.3969 103.0741 0.0000 44807.9398 -127967.4552 257.5118 -172775.3950 -127647.2047 256.7536 3.8634 31.1657 751834.2053 33.2396 33.1305 PRESSURE: 119920 -454.521 -251.507 52.943 -190.996 423.637 -142.625 56.6621 -144.945 -162.263 GPRESSURE: 119920 -284.947 -313.986 61.1904 -104.92 392.908 -128.145 149.112 -119.823 -189.095 PRESSAVG: 119920 -54.0648 -149.985 66.1362 -78.9293 82.9851 -101.34 71.0927 -62.0379 -55.8986 GPRESSAVG: 119920 -46.0634 -158.889 65.2373 -72.8097 78.2423 -113.033 71.3578 -39.7969 -60.6899 TIMING: 119920 CPU: 712.229, 0.00571849/step Wall: 712.229, 0.00571849/step, 0.000127078 hours remaining, 245.464844 MB of memory in use. ENERGY: 119920 3451.9262 18229.0697 14739.7954 212.3350 -213587.7836 4208.1715 105.9489 0.0000 44646.1532 -127994.3837 256.5821 -172640.5369 -127667.2706 256.2365 -64.3826 -27.0447 750907.5469 -8.9928 -9.5037 PRESSURE: 119960 -174.676 46.6891 -203.938 75.4972 -4.4721 -73.8264 -138.797 -161.194 194.021 GPRESSURE: 119960 -193.866 73.3518 -178.57 118.762 39.6313 -168.708 -149.878 -121.785 250.135 PRESSAVG: 119960 -22.9581 -46.4358 -7.02784 -2.25799 98.5803 -68.6057 20.1058 -117.721 81.7474 GPRESSAVG: 119960 -25.5626 -31.1925 -8.62 -19.4126 100.053 -71.2834 14.5648 -123.062 83.826 TIMING: 119960 CPU: 712.458, 0.00573944/step Wall: 712.458, 0.00573943/step, 6.37715e-05 hours remaining, 245.464844 MB of memory in use. ENERGY: 119960 3521.6128 18265.3615 14772.8865 198.7439 -213593.6639 4335.4276 107.2136 0.0000 44427.9862 -127964.4318 255.3282 -172392.4180 -127646.6399 256.2318 4.9576 31.9669 751231.0488 52.4565 52.7720 PRESSURE: 120000 -40.1921 36.0245 -91.5103 19.3689 -82.2734 -196.489 -6.65152 -322.935 -154.66 GPRESSURE: 120000 26.7495 2.70688 -157.421 -4.36992 -40.602 -163.289 -116.329 -209.254 -183.027 PRESSAVG: 120000 -87.5012 0.076016 -87.9218 5.98557 -57.35 28.8425 -8.84776 -78.0279 -28.7133 GPRESSAVG: 120000 -87.1215 -4.88996 -88.5676 18.225 -57.4916 40.5753 -4.19555 -77.7294 -29.1994 TIMING: 120000 CPU: 712.687, 0.00571638/step Wall: 712.687, 0.00571639/step, 0 hours remaining, 245.464844 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: 120000 3382.6524 18220.6849 14800.4214 208.0483 -213583.5289 4199.6655 107.8356 0.0000 44784.9976 -127879.2231 257.3800 -172664.2207 -127564.1813 256.2008 -92.3752 -65.6266 751236.2319 -57.8548 -57.9375 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 120000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 120000 WRITING COORDINATES TO RESTART FILE AT STEP 120000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 120000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 259 TCL: Setting parameter langevinpistontemp to 259 TCL: Running for 600 steps PRESSURE: 120000 -35.8864 35.4879 -92.4363 18.8319 -84.9217 -196.128 -7.57771 -322.575 -154.202 GPRESSURE: 120000 26.6085 2.53406 -156.993 -4.54311 -39.8888 -163.427 -115.9 -209.392 -183.484 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 120000 3382.6524 18220.6849 14800.4214 208.0483 -213583.5291 4199.6655 107.8356 0.0000 44783.8713 -127880.3497 257.3735 -172664.2210 -127567.2394 257.3735 -91.6699 -65.5882 751236.2319 -91.6699 -65.5882 PRESSURE: 120040 -177.152 -79.7659 36.181 -111.356 -212.008 287.072 128.449 191.106 -42.2705 GPRESSURE: 120040 -180.786 -86.0644 -0.433419 -95.2196 -228.924 277.23 226.268 124.792 87.1115 PRESSAVG: 120040 -36.6483 53.6016 -91.5956 26.952 19.3434 81.5043 -4.02569 -36.5708 -15.6707 GPRESSAVG: 120040 -35.04 45.0404 -97.1027 24.1411 17.127 76.6237 8.86283 -35.4025 -14.2124 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120040 CPU: 712.953, 0.00571748/step Wall: 712.953, 0.00571748/step, 0.000889386 hours remaining, 245.464844 MB of memory in use. ENERGY: 120040 3485.9708 18256.3773 14717.0709 210.2014 -213435.5567 4330.1358 103.5992 0.0000 44491.5334 -127840.6679 255.6935 -172332.2013 -127532.0205 256.3826 -143.8101 -107.5328 751387.5287 -10.9919 -10.7084 PRESSURE: 120080 8.02633 210.504 101.931 180.112 -171.314 -159.558 149.366 -180.776 -207.04 GPRESSURE: 120080 12.0483 188.118 93.4797 145.959 -75.3161 -169.044 128.951 19.956 -234.344 PRESSAVG: 120080 -37.7633 24.6105 75.1102 -10.4187 -30.5184 154.129 159.502 99.183 -30.2547 GPRESSAVG: 120080 -35.8651 32.5054 83.9179 -1.47036 -34.428 157.879 138.928 93.4418 -31.5584 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120080 CPU: 713.183, 0.00573577/step Wall: 713.183, 0.00573577/step, 0.0008285 hours remaining, 245.464844 MB of memory in use. ENERGY: 120080 3524.0799 18312.1581 14789.2916 233.3618 -213331.3329 4124.9591 99.9689 0.0000 44490.2114 -127757.3020 255.6859 -172247.5134 -127449.3160 256.4575 -123.4425 -99.2039 751074.9324 -32.8455 -33.9505 LDB: ============= START OF LOAD BALANCING ============== 725.773 LDB: ============== END OF LOAD BALANCING =============== 725.773 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 725.774 PRESSURE: 120120 -225.439 53.4143 -129.979 5.64873 -446.632 324.935 -170.03 290.585 2.75889 GPRESSURE: 120120 -281.534 130.726 -127.274 -15.7711 -392.212 277.628 -218.626 255.052 109.387 PRESSAVG: 120120 -10.0038 77.2344 -40.5952 37.271 -39.1018 78.5655 -40.2689 53.9655 80.0397 GPRESSAVG: 120120 -14.6285 79.5711 -46.3884 27.6317 -33.6359 81.1573 -34.5675 42.5704 81.2827 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120120 CPU: 713.414, 0.00577849/step Wall: 713.414, 0.00577848/step, 0.000770465 hours remaining, 246.488281 MB of memory in use. ENERGY: 120120 3495.0935 18300.6281 14756.2461 230.9560 -213059.0256 3848.9394 105.8738 0.0000 44487.7913 -127833.4975 255.6719 -172321.2888 -127527.6816 255.7395 -223.1039 -188.1197 752098.5315 10.3114 11.0061 PRESSURE: 120160 -151.297 231.54 115.492 209.471 -213.663 -117.058 104.681 -159.486 432.717 GPRESSURE: 120160 -98.0659 92.0104 42.5109 214.369 -160.095 -123.131 172.438 10.7057 404.023 PRESSAVG: 120160 -21.005 87.1719 104.008 48.7253 38.2635 141.527 58.9451 104.158 -89.7532 GPRESSAVG: 120160 -21.5278 84.6277 111.056 50.7226 36.6417 127.227 66.8107 119.477 -87.7541 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120160 CPU: 713.642, 0.00570173/step Wall: 713.642, 0.00570173/step, 0.000696879 hours remaining, 246.691406 MB of memory in use. ENERGY: 120160 3448.5204 18320.5055 14727.6082 210.6886 -213623.5519 4217.2125 106.6056 0.0000 44712.6656 -127879.7455 256.9643 -172592.4111 -127563.0428 256.2645 22.5857 48.6206 750962.2267 -24.1649 -24.2134 LDB: ============= START OF LOAD BALANCING ============== 726.346 LDB: Largest compute 2321 load 0.064838 is 17.8% of average load 0.365044 LDB: Average compute 0.010029 is 2.7% of average load 0.365044 LDB: TIME 726.347 LOAD: AVG 0.365044 MAX 0.409153 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 None MEM: 246.77 MB LDB: TIME 726.348 LOAD: AVG 0.365044 MAX 0.409153 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 246.773 MB LDB: TIME 726.348 LOAD: AVG 0.365044 MAX 0.409153 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 246.773 MB LDB: ============== END OF LOAD BALANCING =============== 726.349 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 726.353 PRESSURE: 120200 -232.234 -35.1033 -57.2574 -24.2499 -153.34 350.496 0.940024 316.51 -92.2916 GPRESSURE: 120200 -216.306 -105.12 -61.472 9.17612 -78.2906 276.656 6.47539 225.404 -88.5483 PRESSAVG: 120200 -45.3067 99.6503 1.98379 93.7467 4.40559 57.1595 34.5298 27.523 -43.9445 GPRESSAVG: 120200 -41.9085 103.14 3.84515 90.7067 5.76366 64.0149 26.9929 20.7609 -47.7055 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120200 CPU: 713.877, 0.00588951/step Wall: 713.877, 0.00588951/step, 0.00065439 hours remaining, 245.617188 MB of memory in use. ENERGY: 120200 3541.8301 18165.6196 14792.0751 214.1976 -213331.8478 4037.1933 116.2683 0.0000 44492.3004 -127972.3634 255.6979 -172464.6638 -127660.6408 256.7898 -159.2887 -127.7148 752211.0416 -28.2819 -27.9501 PRESSURE: 120240 -20.8547 92.7172 -25.6229 78.2119 163.104 86.3003 46.7143 29.5416 -81.2503 GPRESSURE: 120240 -10.9377 135.123 -75.0044 54.4964 93.6131 84.518 15.6095 33.7715 69.0462 PRESSAVG: 120240 -41.1017 -32.922 -56.0776 -33.3613 36.4065 80.7378 13.8965 33.9992 -26.006 GPRESSAVG: 120240 -42.8668 -35.6069 -67.818 -33.9366 30.5308 82.4901 25.1772 31.1777 -17.1609 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120240 CPU: 714.105, 0.00570203/step Wall: 714.105, 0.00570203/step, 0.000570203 hours remaining, 245.617188 MB of memory in use. ENERGY: 120240 3422.6193 18131.5803 14800.9428 244.6402 -213418.0851 4177.7038 106.3148 0.0000 44556.9694 -127977.3144 256.0695 -172534.2838 -127663.0570 256.3177 20.3330 50.5739 752492.9401 -10.2337 -9.8323 PRESSURE: 120280 -16.4077 173.648 -373.26 168.065 -202.22 -73.4795 -292.053 -120.103 -195.199 GPRESSURE: 120280 -31.9464 130.708 -351.375 20.3618 -130.366 -32.8818 -175.407 -47.4604 -165.059 PRESSAVG: 120280 -102.935 52.8104 -105.233 41.465 83.9047 89.4534 -29.8765 33.9042 -17.5524 GPRESSAVG: 120280 -102.077 47.3339 -101.918 50.0761 91.0866 90.5568 -32.4254 39.9558 -27.6026 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120280 CPU: 714.333, 0.00569205/step Wall: 714.333, 0.00569205/step, 0.00050596 hours remaining, 245.687500 MB of memory in use. ENERGY: 120280 3475.7111 18297.1267 14741.6895 213.7288 -213769.6859 4467.9788 105.1000 0.0000 44567.5273 -127900.8238 256.1302 -172468.3511 -127592.9876 256.2477 -137.9425 -109.1238 752401.3689 -12.1944 -12.8642 PRESSURE: 120320 -306.115 -75.823 162.153 -70.3326 6.97649 4.97042 233.974 -4.76199 -88.6966 GPRESSURE: 120320 -188.865 -5.85833 244.801 -34.4102 -42.3625 -10.3664 141.578 -91.1049 -78.3511 PRESSAVG: 120320 -2.08049 74.2509 -31.7726 75.5317 13.7554 -0.179699 38.3252 -37.6516 -28.2409 GPRESSAVG: 120320 -2.70047 84.0419 -30.3273 70.986 14.6475 -8.36908 31.4689 -39.0336 -26.5008 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120320 CPU: 714.564, 0.00576613/step Wall: 714.564, 0.00576613/step, 0.000448477 hours remaining, 245.687500 MB of memory in use. ENERGY: 120320 3469.7838 18295.1811 14748.2839 223.0820 -213602.0856 4275.8014 106.3040 0.0000 44660.0875 -127823.5620 256.6621 -172483.6495 -127502.0207 256.7309 -129.2784 -103.1927 751832.5157 -5.5220 -4.8513 PRESSURE: 120360 -172.004 120.683 -80.7761 123.206 -120.776 -168.933 -19.4866 -126.435 145.214 GPRESSURE: 120360 -173.409 3.15393 -15.9945 105.565 -64.4809 -56.9957 0.657805 -151.674 160.256 PRESSAVG: 120360 -2.60931 107.073 -65.1243 112.896 82.5277 -85.3505 -2.66596 -62.1438 -19.5301 GPRESSAVG: 120360 -2.46319 99.1845 -70.2493 111.672 81.0474 -74.3264 4.58168 -60.7983 -19.0266 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120360 CPU: 714.793, 0.00572115/step Wall: 714.793, 0.00572116/step, 0.00038141 hours remaining, 245.695312 MB of memory in use. ENERGY: 120360 3458.0931 18395.8761 14770.9974 199.1351 -213221.3006 4155.5619 109.5989 0.0000 44416.6293 -127715.4088 255.2630 -172132.0381 -127410.3987 256.2077 -49.1884 -25.8780 752507.1141 20.1294 19.8525 PRESSURE: 120400 -302.938 -241.775 -49.9012 -251.241 290.433 29.2706 -4.89604 38.3783 -395.71 GPRESSURE: 120400 -277.792 -163.642 -129.833 -192.072 220.66 -33.2365 -26.8552 4.49069 -250.154 PRESSAVG: 120400 -78.8907 -36.7961 22.3569 -39.6015 66.233 -60.6836 74.8474 -36.8434 -15.1685 GPRESSAVG: 120400 -81.9974 -27.5472 29.5365 -36.9948 67.5132 -66.1264 64.4549 -41.9961 -10.9446 TIMING: 120400 CPU: 715.022, 0.00574348/step Wall: 715.022, 0.00574348/step, 0.000319082 hours remaining, 245.695312 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: 120400 3437.8300 18334.6637 14681.6817 231.7002 -213620.0107 4281.8256 103.5938 0.0000 44907.0071 -127641.7088 258.0812 -172548.7158 -127324.5792 256.5742 -136.0716 -102.4284 752776.8413 -9.2754 -8.4762 PRESSURE: 120440 -236.653 -154.013 -46.2557 -187.4 215.37 11.5924 -79.5617 3.67841 20.5604 GPRESSURE: 120440 -153.949 -53.2141 -59.8246 -218.745 244.305 78.706 5.25648 119.091 0.820598 PRESSAVG: 120440 -32.5046 -37.7342 35.3709 -54.4042 78.4834 3.67187 27.8134 8.31705 20.9234 GPRESSAVG: 120440 -26.4109 -44.7583 25.1804 -49.7123 74.9178 8.59374 37.0939 1.61246 17.4368 TIMING: 120440 CPU: 715.253, 0.00575415/step Wall: 715.253, 0.00575415/step, 0.00025574 hours remaining, 245.695312 MB of memory in use. ENERGY: 120440 3463.8356 18395.0996 14724.8380 205.6831 -213399.9435 4174.7190 106.0127 0.0000 44655.7714 -127673.9840 256.6373 -172329.7554 -127367.1898 256.9755 -0.2410 30.3921 752629.5196 22.3007 21.9813 PRESSURE: 120480 -64.9038 -175.78 -51.0772 -233.351 155.677 76.9617 -103.566 36.4185 -215.739 GPRESSURE: 120480 -88.2911 -183.569 -10.7671 -111.562 165.357 56.9992 -77.0828 -215.289 -118.364 PRESSAVG: 120480 -150.995 -3.56411 6.10959 -50.4255 89.5688 -17.5808 -34.5624 -40.446 0.99018 GPRESSAVG: 120480 -155.403 -2.42386 19.3355 -52.5669 95.2296 -23.5344 -36.9625 -32.8891 0.786398 TIMING: 120480 CPU: 715.48, 0.00569239/step Wall: 715.48, 0.00569239/step, 0.000189746 hours remaining, 245.695312 MB of memory in use. ENERGY: 120480 3503.8590 18406.3833 14728.8030 197.8942 -213770.9245 4489.1939 100.9453 0.0000 44675.6051 -127668.2407 256.7513 -172343.8458 -127358.7151 256.7905 -41.6554 -13.7661 751591.6995 -20.1453 -19.7957 PRESSURE: 120520 -416.887 -84.7063 212.018 -186.262 -80.9177 -39.8286 131.082 -158.74 -101.879 GPRESSURE: 120520 -239.83 -207.193 224.259 -223.92 -97.3414 67.056 60.9207 -102.607 -185.655 PRESSAVG: 120520 -95.006 -7.18217 11.5739 -88.8984 164.769 10.3277 -53.1058 -63.4524 11.0563 GPRESSAVG: 120520 -85.126 -19.5632 10.774 -93.441 159.625 7.50282 -50.3159 -51.624 6.58855 TIMING: 120520 CPU: 715.709, 0.00570907/step Wall: 715.709, 0.00570907/step, 0.000126868 hours remaining, 245.695312 MB of memory in use. ENERGY: 120520 3507.6012 18364.5328 14717.8384 232.3756 -213726.4365 4475.2421 107.0206 0.0000 44688.1339 -127633.6917 256.8233 -172321.8257 -127320.1645 257.1342 -199.8948 -174.2752 752734.0451 26.9398 27.0291 PRESSURE: 120560 -329.805 163.727 -56.5327 39.4391 -176.788 384.802 -43.2908 245.238 -30.8585 GPRESSURE: 120560 -395.577 177.34 3.73697 50.7041 -58.8856 231.096 -119.327 453.907 0.723291 PRESSAVG: 120560 -8.44791 14.5766 33.7207 -99.4132 69.8213 126.98 -18.7827 -5.06452 -44.563 GPRESSAVG: 120560 -21.4938 23.9204 32.4795 -85.6569 76.0281 127.058 -17.2018 -5.28133 -37.678 TIMING: 120560 CPU: 715.937, 0.00571101/step Wall: 715.937, 0.00571101/step, 6.34557e-05 hours remaining, 245.855469 MB of memory in use. ENERGY: 120560 3541.8204 18329.7093 14756.7768 209.8022 -213446.1863 4333.3523 112.2587 0.0000 44586.1029 -127576.3637 256.2369 -172162.4666 -127269.3934 256.9552 -179.1504 -151.2465 752773.2150 5.6035 5.6188 PRESSURE: 120600 -71.7056 -46.0981 -109.616 -121.064 -5.18981 -37.3723 -24.025 -112.697 -351.041 GPRESSURE: 120600 80.3675 -19.3304 -91.9152 -94.8007 -93.1771 -44.0226 -30.8608 -16.1352 -329.58 PRESSAVG: 120600 -137.164 136.678 -85.6882 29.7128 -62.4241 118.302 -28.3392 -4.15232 72.9833 GPRESSAVG: 120600 -135.277 130.542 -89.1012 18.7218 -63.6449 124.425 -36.6502 -7.22898 71.1668 TIMING: 120600 CPU: 716.165, 0.00570569/step Wall: 716.165, 0.00570569/step, 0 hours remaining, 245.855469 MB of memory in use. ENERGY: 120600 3508.0642 18348.5621 14708.6702 210.2219 -213601.1735 4325.9958 109.8183 0.0000 44798.4250 -127591.4160 257.4572 -172389.8410 -127278.9440 256.7438 -142.6455 -114.1298 752311.7258 -42.2016 -42.5849 TCL: Setting parameter langevintemp to 260 TCL: Setting parameter langevinpistontemp to 260 TCL: Running for 600 steps PRESSURE: 120600 -69.3138 -45.7169 -109.627 -120.683 -4.27518 -37.9208 -24.036 -113.246 -351.762 GPRESSURE: 120600 81.1079 -19.464 -92.1123 -94.9344 -93.0936 -43.8966 -31.0577 -16.0092 -330.014 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 120600 3508.0642 18348.5621 14708.6702 210.2219 -213601.1730 4325.9958 109.8183 0.0000 44797.2945 -127592.5460 257.4507 -172389.8405 -127282.9037 257.4507 -141.7838 -113.9999 752311.7258 -141.7838 -113.9999 PRESSURE: 120640 -357.742 -117.955 -132.744 -121.85 88.7358 79.5114 23.7409 75.7869 -64.5079 GPRESSURE: 120640 -360.723 -209.341 -109.608 -54.8286 50.8018 107.583 92.5615 0.208779 63.7195 PRESSAVG: 120640 35.5103 -49.1951 -32.1724 -85.6133 21.1056 28.5111 99.3246 -0.0709376 -58.5358 GPRESSAVG: 120640 40.487 -39.0251 -36.9087 -87.7088 14.019 25.9708 108.073 -5.01662 -55.7682 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120640 CPU: 716.406, 0.00570112/step Wall: 716.406, 0.00570112/step, 0.000886841 hours remaining, 245.855469 MB of memory in use. ENERGY: 120640 3491.4298 18402.0843 14761.1029 215.0107 -213485.4868 4399.0610 111.3303 0.0000 44541.6361 -127563.8317 255.9814 -172105.4678 -127253.6532 257.2186 -111.1715 -82.0673 752153.8460 -0.6399 -0.4207 PRESSURE: 120680 148.54 75.8691 -417.148 115.616 -181.913 112.71 -266.223 148.305 -296.317 GPRESSURE: 120680 101.788 57.0989 -480.149 93.7184 -91.8028 172.18 -148.999 177.75 -264.379 PRESSAVG: 120680 -19.9821 -75.9636 -280.056 -56.0878 27.2156 47.4092 -119.599 61.5914 -14.366 GPRESSAVG: 120680 -25.1863 -84.5194 -272.945 -45.7081 33.3763 46.1866 -121.812 60.8515 -15.0081 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120680 CPU: 716.636, 0.0057429/step Wall: 716.636, 0.0057429/step, 0.00082953 hours remaining, 245.855469 MB of memory in use. ENERGY: 120680 3478.1123 18366.4232 14756.7495 224.6270 -213296.7483 4184.7562 107.9388 0.0000 44557.1676 -127620.9737 256.0707 -172178.1413 -127300.6167 256.5968 -109.8966 -84.7980 752692.0963 -2.3775 -2.2727 PRESSURE: 120720 -402.686 -99.8562 -179.514 -24.4685 30.5577 -25.4972 -150.93 -7.71584 -156.989 GPRESSURE: 120720 -255.513 -46.338 -143.288 20.923 -10.5147 -78.0215 -97.701 65.0676 -179.684 PRESSAVG: 120720 -83.0405 15.0225 -154.692 73.6433 -49.2712 -76.1953 -71.7033 -36.0936 -7.01876 GPRESSAVG: 120720 -76.6205 17.0529 -155.417 70.0399 -48.0706 -75.3133 -73.8002 -41.4263 -14.521 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120720 CPU: 716.865, 0.00572369/step Wall: 716.865, 0.00572369/step, 0.000763159 hours remaining, 245.855469 MB of memory in use. ENERGY: 120720 3525.4211 18449.1666 14741.3396 210.5259 -213651.2381 4468.9544 102.9432 0.0000 44583.8287 -127569.0584 256.2239 -172152.8872 -127261.3854 256.6261 -176.3724 -148.5705 752701.2864 -46.4435 -46.4041 PRESSURE: 120760 45.7832 -111.788 60.6632 4.2787 -154.315 164.812 2.45059 158.785 128.906 GPRESSURE: 120760 22.4105 -75.9547 53.7564 86.7443 -78.0336 253.318 4.1012 69.1418 165.542 PRESSAVG: 120760 29.2125 -66.7652 -70.6047 35.3309 26.6634 8.47515 -88.4203 3.83819 -33.0119 GPRESSAVG: 120760 28.2114 -62.3283 -65.3356 36.1531 22.0725 14.7162 -93.9677 11.7908 -29.2292 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120760 CPU: 717.094, 0.00572613/step Wall: 717.094, 0.00572613/step, 0.00069986 hours remaining, 245.855469 MB of memory in use. ENERGY: 120760 3519.9294 18335.8581 14728.5184 213.0617 -213401.1149 4390.3456 102.2661 0.0000 44566.5626 -127544.5730 256.1246 -172111.1356 -127230.9348 256.6176 6.7914 36.6396 752107.0406 7.6213 7.0182 PRESSURE: 120800 -146.009 74.9812 -230.799 188.888 232.614 42.7313 -319.444 -36.4066 54.2288 GPRESSURE: 120800 -104.511 -14.0619 -225.976 144.584 212.716 112.144 -236.687 -25.3337 113.447 PRESSAVG: 120800 12.1869 -105.296 53.5741 7.79388 11.7549 144.632 -30.5495 108.3 62.4131 GPRESSAVG: 120800 11.0886 -111.921 48.0872 2.39998 12.5174 138.195 -24.226 108.431 63.952 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120800 CPU: 717.323, 0.00574224/step Wall: 717.323, 0.00574223/step, 0.000638026 hours remaining, 245.894531 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: 120800 3476.5207 18385.0169 14731.8776 211.4187 -213456.2158 4457.0239 106.3802 0.0000 44608.7083 -127479.2695 256.3669 -172087.9778 -127164.1908 257.4043 46.9447 73.8839 751495.1471 28.7850 29.1860 PRESSURE: 120840 72.0215 -305.599 -206.519 -176.373 110.011 160.891 -284.067 100.362 -106.366 GPRESSURE: 120840 44.7376 -387.338 -227.551 -140.069 137.876 133.391 -178.989 96.5382 -27.9029 PRESSAVG: 120840 -86.574 -124.704 1.57199 1.01652 131.121 82.1882 -81.0496 19.6998 -31.014 GPRESSAVG: 120840 -90.8842 -121.625 6.49123 6.00689 136.88 81.8679 -84.91 7.4145 -32.0157 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120840 CPU: 717.553, 0.00573378/step Wall: 717.553, 0.00573378/step, 0.000573378 hours remaining, 245.894531 MB of memory in use. ENERGY: 120840 3451.8625 18376.1376 14760.7493 216.9356 -213174.3643 4155.8668 104.1834 0.0000 44553.4149 -127555.2141 256.0491 -172108.6290 -127241.0952 256.7956 25.2221 51.5702 751546.6259 4.5112 4.6601 PRESSURE: 120880 -90.2912 -182.541 -114.19 -74.8488 11.7784 0.411207 -182.357 62.9315 -132.178 GPRESSURE: 120880 -21.7161 -208.369 -156.885 -35.3609 -11.3165 55.2744 -111.862 65.7481 -101.593 PRESSAVG: 120880 -52.0842 -247.233 -7.68112 -129.479 -5.87877 5.94242 -85.2967 -10.091 71.0998 GPRESSAVG: 120880 -47.0514 -249.771 -14.8639 -132.285 -6.4105 4.33562 -84.2026 -1.25976 67.4697 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120880 CPU: 717.78, 0.00567762/step Wall: 717.78, 0.00567763/step, 0.000504678 hours remaining, 245.894531 MB of memory in use. ENERGY: 120880 3504.9300 18448.6563 14762.9634 222.4039 -213357.3509 4292.7837 113.7216 0.0000 44552.3677 -127459.5243 256.0431 -172011.8919 -127140.4229 256.8920 -70.2302 -44.8753 751494.7344 4.3790 4.6693 PRESSURE: 120920 -3.6729 -119.753 -98.5384 -94.1981 60.4159 -14.3163 -99.6305 68.6985 -237.35 GPRESSURE: 120920 -28.4202 -13.077 -101.75 -85.1968 115.526 -33.0158 -102.894 139.377 -179.845 PRESSAVG: 120920 -29.9615 -138.893 -72.1869 -68.4978 -7.45381 -49.1108 -108.551 42.8204 -73.1472 GPRESSAVG: 120920 -31.9582 -140.23 -61.6262 -64.0787 -7.34418 -47.875 -107.345 43.6896 -71.2405 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120920 CPU: 718.008, 0.00570598/step Wall: 718.008, 0.00570598/step, 0.000443799 hours remaining, 245.894531 MB of memory in use. ENERGY: 120920 3430.8491 18276.1436 14671.7115 210.0860 -213038.5421 3996.2437 101.4081 0.0000 44860.9565 -127491.1436 257.8165 -172352.1001 -127167.8457 257.2357 -60.2025 -30.9132 751344.3195 -36.8542 -36.8476 PRESSURE: 120960 -98.261 12.0286 -90.4422 -27.9613 145.662 -236.066 -40.4543 -192.105 206.628 GPRESSURE: 120960 -55.2628 -65.2575 -108.281 15.8467 129.376 -228.196 34.5045 -108.563 268.058 PRESSAVG: 120960 -48.4323 -84.405 -47.1523 -97.4075 36.2169 -108.13 -19.9577 -44.6893 67.5182 GPRESSAVG: 120960 -48.564 -79.2245 -62.2592 -97.7742 33.1787 -109.639 -18.3255 -38.761 70.5451 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120960 CPU: 718.237, 0.00572153/step Wall: 718.237, 0.00572152/step, 0.000381435 hours remaining, 245.894531 MB of memory in use. ENERGY: 120960 3492.4219 18432.2966 14791.0230 236.1713 -213386.8838 4205.2708 103.4806 0.0000 44662.4119 -127463.8077 256.6755 -172126.2195 -127155.9771 256.6520 84.6763 114.0570 751188.0786 18.4342 18.3866 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 121000 WRITING COORDINATES TO RESTART FILE AT STEP 121000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 121000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 121000 -44.3278 135.005 93.5195 52.4571 181.92 76.8191 149.142 57.0241 117.803 GPRESSURE: 121000 -58.4491 86.1099 103.13 13.035 187.079 61.9709 123.223 -76.9442 207.532 PRESSAVG: 121000 -45.2079 -34.1521 -83.145 -98.4752 97.4869 -47.1524 -24.7658 -25.6852 -40.0888 GPRESSAVG: 121000 -45.1537 -44.0485 -80.5642 -94.5087 99.772 -44.9573 -17.9481 -45.5195 -43.6175 TIMING: 121000 CPU: 718.595, 0.00895944/step Wall: 718.595, 0.00895944/step, 0.000497747 hours remaining, 246.019531 MB of memory in use. ENERGY: 121000 3467.7503 18420.9823 14755.7867 226.3857 -213397.7509 4294.6763 109.1483 0.0000 44523.3536 -127599.6678 255.8763 -172123.0214 -127291.2787 256.8858 85.1316 112.0540 750284.5175 4.0634 3.6669 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 121000 PRESSURE: 121040 7.59722 125.599 -100.973 31.2967 329.925 -129.971 7.82265 -143.331 -233.307 GPRESSURE: 121040 -17.2064 149.254 -158.407 44.8338 320.946 -176.369 51.7499 12.8947 -121.737 PRESSAVG: 121040 -0.728631 92.0651 17.0265 -1.35111 47.5589 10.7636 98.3105 -14.73 17.3404 GPRESSAVG: 121040 -1.24123 104.413 23.2061 -11.3467 50.3738 11.9791 80.1133 2.56236 15.362 TIMING: 121040 CPU: 718.824, 0.00571018/step Wall: 718.824, 0.00571018/step, 0.000253786 hours remaining, 246.019531 MB of memory in use. ENERGY: 121040 3473.0611 18284.2003 14719.7753 214.9199 -213378.7070 4154.9503 107.0684 0.0000 44819.3691 -127605.3626 257.5775 -172424.7317 -127289.5531 257.1467 34.7383 60.6673 751218.7575 21.3902 21.4982 PRESSURE: 121080 -44.7988 212.473 -37.4809 172.081 180.442 -178.409 29.6891 -176.558 564.299 GPRESSURE: 121080 -1.30159 124.51 3.08834 180.028 258.979 -186.208 24.0013 -98.3377 537.862 PRESSAVG: 121080 -81.7549 134.204 -138.252 70.9963 -7.20155 30.0817 -40.1626 23.6789 -25.5768 GPRESSAVG: 121080 -79.6412 129.785 -135.225 80.4079 -11.3858 28.2522 -32.345 16.0346 -23.9681 TIMING: 121080 CPU: 719.052, 0.0056981/step Wall: 719.052, 0.0056981/step, 0.000189937 hours remaining, 246.019531 MB of memory in use. ENERGY: 121080 3457.7414 18239.8425 14768.4894 207.9926 -213939.0548 4406.3948 100.3567 0.0000 45058.8790 -127699.3583 258.9540 -172758.2373 -127372.4962 257.0867 233.3138 265.1797 750413.7393 -38.1777 -38.3317 PRESSURE: 121120 -276.445 65.3903 -207.199 69.2243 -97.9067 139.002 -201.8 99.4021 -59.9681 GPRESSURE: 121120 -272.266 37.6681 -260.322 97.6681 -49.6525 182.094 -274.12 19.5159 -21.4438 PRESSAVG: 121120 -85.3533 43.7428 -83.5793 21.6749 35.6842 40.8314 -48.6856 25.9746 61.3721 GPRESSAVG: 121120 -91.0308 56.0033 -95.097 12.8905 39.9315 45.4364 -34.6896 19.8624 63.1366 TIMING: 121120 CPU: 719.281, 0.00572393/step Wall: 719.281, 0.00572393/step, 0.000127198 hours remaining, 246.019531 MB of memory in use. ENERGY: 121120 3503.4319 18372.4508 14787.3086 223.5716 -213248.4192 4125.2317 104.6451 0.0000 44554.2160 -127577.5635 256.0537 -172131.7795 -127259.8415 257.0466 -144.7733 -114.4542 751716.0225 3.9010 4.0124 PRESSURE: 121160 -250.916 -181.245 -89.4151 -135.45 -45.1479 458.154 -103.915 355.382 -95.1726 GPRESSURE: 121160 -259.136 -138.979 -72.3027 -133.545 -5.35606 444.418 -77.9914 220.769 -44.7963 PRESSAVG: 121160 -4.74234 -48.3934 -170.701 -17.6702 35.7319 84.9776 -185.439 21.9591 -52.7093 GPRESSAVG: 121160 5.09877 -64.7399 -166.112 -10.919 27.4608 83.4716 -194.191 26.4394 -55.1241 TIMING: 121160 CPU: 719.509, 0.0057016/step Wall: 719.509, 0.0057016/step, 6.33511e-05 hours remaining, 246.019531 MB of memory in use. ENERGY: 121160 3418.8731 18332.1139 14756.0719 209.1583 -213157.4075 4129.4753 102.5647 0.0000 44733.3469 -127475.8034 257.0832 -172209.1503 -127152.2851 256.7844 -130.4121 -103.0960 751115.8272 -7.2399 -7.5215 PRESSURE: 121200 -37.7713 85.9578 -54.1487 114.703 33.1208 -22.0903 -22.3887 -179.894 -135.72 GPRESSURE: 121200 27.1409 81.8584 7.34782 76.2801 62.0627 -31.9972 -104.441 -21.1892 -140.557 PRESSAVG: 121200 -50.7009 60.4643 11.3273 97.1553 185.241 91.6196 19.8389 -47.8403 18.9538 GPRESSAVG: 121200 -56.979 62.1934 20.9543 97.639 189.588 88.1346 4.84179 -43.7586 20.1559 TIMING: 121200 CPU: 719.736, 0.00568864/step Wall: 719.736, 0.00568864/step, 0 hours remaining, 246.019531 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: 121200 3469.2738 18261.3279 14818.8776 238.7884 -213356.6855 4195.6867 100.8367 0.0000 44878.3641 -127393.5302 257.9166 -172271.8943 -127073.5592 257.2875 -46.7903 -17.1178 750891.3347 51.1645 50.9217 TCL: Setting parameter langevintemp to 261 TCL: Setting parameter langevinpistontemp to 261 TCL: Running for 600 steps PRESSURE: 121200 -36.0152 87.0884 -54.1207 115.834 33.7147 -20.3131 -22.3608 -178.117 -138.468 GPRESSURE: 121200 27.7152 82.2103 7.67324 76.6322 62.2693 -31.4795 -104.115 -20.6717 -139.975 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 121200 3469.2738 18261.3279 14818.8776 238.7884 -213356.6857 4195.6867 100.8367 0.0000 44877.2149 -127394.6796 257.9100 -172271.8945 -127085.5403 257.9100 -46.9228 -16.6635 750891.3347 -46.9228 -16.6635 PRESSURE: 121240 -40.1184 106.964 157.361 135.235 625.254 102.569 115.887 -25.0296 -117.648 GPRESSURE: 121240 69.4321 48.0378 171.781 55.5398 629.63 -6.06709 189.868 -88.8035 -149.34 PRESSAVG: 121240 -49.9585 -6.00755 -103.233 23.6344 -25.9737 80.9023 -92.8741 -67.6437 -26.9036 GPRESSAVG: 121240 -47.2275 4.43699 -108.67 16.4289 -23.6947 83.9324 -73.0807 -72.4848 -31.6583 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 121240 CPU: 719.977, 0.00570277/step Wall: 719.977, 0.00570277/step, 0.000887097 hours remaining, 246.019531 MB of memory in use. ENERGY: 121240 3441.3314 18436.7033 14746.1350 207.9820 -213304.1508 4381.6915 107.3690 0.0000 44699.3885 -127283.5501 256.8880 -171982.9386 -126980.9944 257.3175 155.8293 183.2406 751059.9691 -34.2786 -34.1935 PRESSURE: 121280 -95.9404 -172.728 -150.694 -163.057 37.9232 158.932 -227.412 61.843 645.151 GPRESSURE: 121280 -3.10072 -60.6887 -133.419 -127.694 75.5328 140.513 -300.005 95.8885 616.485 PRESSAVG: 121280 -58.1155 -2.22022 47.3678 14.9742 131.865 41.1052 -27.1516 -78.5671 63.8466 GPRESSAVG: 121280 -57.2673 -9.77104 45.9355 14.9106 130.657 36.495 -28.6455 -71.4126 63.8024 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 121280 CPU: 720.206, 0.00572447/step Wall: 720.206, 0.00572446/step, 0.000826867 hours remaining, 246.019531 MB of memory in use. ENERGY: 121280 3517.1090 18190.4481 14786.4344 218.4323 -213363.9157 4437.9538 109.6022 0.0000 44895.5407 -127208.3951 258.0153 -172103.9358 -126900.9173 258.3231 195.7112 229.6391 751413.0596 45.8655 45.7309 PRESSURE: 121320 -90.3158 26.497 -36.8553 7.08461 -301.679 56.9873 -86.9412 20.4463 79.235 GPRESSURE: 121320 -55.511 -39.9969 -6.41476 -60.3763 -239.386 103.024 -69.4114 27.3228 72.0225 PRESSAVG: 121320 7.40866 -65.9538 21.7221 -74.0417 -6.89028 106.254 -40.9225 36.3236 -18.9963 GPRESSAVG: 121320 5.45412 -68.8766 12.302 -61.3053 -12.1349 113.912 -36.5706 37.6101 -11.0133 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 121320 CPU: 720.434, 0.00570506/step Wall: 720.434, 0.00570506/step, 0.000760674 hours remaining, 246.019531 MB of memory in use. ENERGY: 121320 3540.6442 18329.0866 14748.7050 220.7796 -213339.6049 4299.1028 106.0661 0.0000 44948.6241 -127146.5964 258.3204 -172095.2206 -126833.5214 258.1863 -104.2534 -74.2914 751724.9730 -6.1593 -5.8980 PRESSURE: 121360 25.9175 121.992 -52.0796 76.2745 92.8153 -50.8261 -50.0554 -69.5388 -252.706 GPRESSURE: 121360 34.9752 124.668 -96.5456 135.538 145.573 -71.5096 -85.7597 -114.661 -227.699 PRESSAVG: 121360 -37.1637 55.2237 10.5554 21.3984 19.5204 71.2425 -11.5055 60.2089 -48.5799 GPRESSAVG: 121360 -39.6536 63.495 23.5914 13.5657 25.795 68.4134 -21.2938 46.0602 -52.6305 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 121360 CPU: 720.662, 0.00569248/step Wall: 720.662, 0.00569248/step, 0.000695748 hours remaining, 246.019531 MB of memory in use. ENERGY: 121360 3448.0327 18289.6526 14739.7751 224.1336 -213065.7006 4123.5377 102.4607 0.0000 45010.6279 -127127.4804 258.6767 -172138.1084 -126810.4985 258.2189 -44.6577 -15.7169 752101.6435 -22.0744 -22.1631 PRESSURE: 121400 -93.1843 145.821 -167.104 105.617 -33.5328 395.15 -126.265 344.951 -17.4587 GPRESSURE: 121400 -23.8502 25.3376 -133.457 84.8889 1.45542 397.267 -35.7816 212.868 -34.8798 PRESSAVG: 121400 -73.5534 37.2472 -5.95368 -5.86846 39.0805 117.694 13.8558 75.0468 -50.441 GPRESSAVG: 121400 -73.7661 31.6286 -9.98445 -8.09475 38.9466 115.823 19.8005 80.8882 -50.3147 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 121400 CPU: 720.891, 0.00573059/step Wall: 720.891, 0.00573059/step, 0.000636732 hours remaining, 246.019531 MB of memory in use. ENERGY: 121400 3478.6142 18390.0497 14775.3208 205.8975 -213166.2030 4283.4386 101.9398 0.0000 44868.9610 -127061.9814 257.8625 -171930.9424 -126739.3687 257.7424 -48.0586 -19.0915 751955.9357 -28.3046 -28.3781 PRESSURE: 121440 -71.6974 -11.9041 -88.0053 -25.4311 -66.5571 120.618 -63.9627 71.8408 -71.9241 GPRESSURE: 121440 -89.982 -102.836 -176.726 61.1436 -37.349 206.037 -52.5302 39.2477 3.2183 PRESSAVG: 121440 -44.3406 7.53675 -104.686 -24.899 -26.8628 106.29 -76.0869 59.2684 28.7118 GPRESSAVG: 121440 -48.377 6.65705 -94.7538 -24.143 -22.3593 107.635 -84.3148 57.3053 28.1383 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 121440 CPU: 721.119, 0.00568643/step Wall: 721.119, 0.00568643/step, 0.000568643 hours remaining, 246.019531 MB of memory in use. ENERGY: 121440 3526.5491 18361.0908 14759.2687 226.2385 -212974.9411 4195.8350 107.2957 0.0000 44731.6836 -127066.9798 257.0736 -171798.6633 -126753.0467 257.9821 -70.0595 -41.3709 752044.2546 -14.1639 -14.1994 PRESSURE: 121480 -147.419 55.0682 -6.17735 9.10514 -134.483 185.769 18.4155 170.051 -218.085 GPRESSURE: 121480 -100.702 62.5095 2.32369 43.2712 -91.1571 144.786 67.0358 -11.3898 -199.834 PRESSAVG: 121480 -34.024 -10.8001 -36.6496 -34.3548 21.6624 102.385 -9.96559 75.6726 -77.9268 GPRESSAVG: 121480 -24.7863 -12.6224 -47.782 -28.9421 9.53081 102.098 -4.91702 82.7913 -74.4847 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 121480 CPU: 721.347, 0.00572118/step Wall: 721.347, 0.00572118/step, 0.000508549 hours remaining, 246.019531 MB of memory in use. ENERGY: 121480 3485.4274 18432.5586 14738.4191 229.0697 -212877.7615 3975.2991 100.5156 0.0000 44943.2739 -126973.1980 258.2896 -171916.4719 -126659.1941 258.0315 -166.6623 -130.5646 752269.2321 -30.0961 -29.9134 PRESSURE: 121520 326.978 -6.27924 112.154 -55.0925 404.545 -111.853 119.703 -130.349 -34.6254 GPRESSURE: 121520 331.564 -30.4109 119.599 31.8481 528.593 -118.117 101.561 -75.3858 -66.6323 PRESSAVG: 121520 -14.2902 133.115 -75.1571 85.8053 -72.8096 59.2403 -57.4418 34.087 -24.1643 GPRESSAVG: 121520 -21.0425 136.802 -74.6935 85.9309 -60.773 66.0435 -52.5379 34.8056 -29.4064 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 121520 CPU: 721.577, 0.00575015/step Wall: 721.577, 0.00575015/step, 0.000447234 hours remaining, 246.019531 MB of memory in use. ENERGY: 121520 3487.2060 18489.0878 14740.4862 225.9372 -213289.6586 4482.7962 92.6364 0.0000 44740.8718 -127030.6369 257.1264 -171771.5086 -126711.9631 257.6498 232.2993 264.5083 751567.1120 -37.0881 -37.0739 PRESSURE: 121560 114.946 24.6543 -30.2192 37.666 331.565 53.574 -80.598 23.7555 72.0726 GPRESSURE: 121560 171.221 -58.7009 -50.7547 51.2991 323.477 119.226 -75.5188 -60.0122 113.677 PRESSAVG: 121560 12.7237 54.4297 40.8065 33.0734 -14.5225 75.6629 20.207 41.3944 14.5561 GPRESSAVG: 121560 14.665 42.1416 36.9439 39.153 -17.6924 65.5955 12.4283 41.8638 15.4247 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 121560 CPU: 721.805, 0.00569728/step Wall: 721.805, 0.00569728/step, 0.000379819 hours remaining, 246.019531 MB of memory in use. ENERGY: 121560 3506.0911 18459.1476 14779.0689 221.7627 -213362.5602 4571.7704 103.5883 0.0000 44746.5708 -126974.5604 257.1592 -171721.1312 -126662.8170 257.8999 172.8612 202.7918 751740.9274 4.2524 4.1325 PRESSURE: 121600 -9.54982 -131.003 99.6024 -86.5178 -64.3363 43.4504 -13.6343 61.616 149.713 GPRESSURE: 121600 -10.289 -178.361 165.036 -17.7106 -11.3915 106.284 -17.4898 -6.81546 185.728 PRESSAVG: 121600 64.7587 -21.4936 25.0799 11.0731 120.489 57.1476 -66.4866 44.1864 49.209 GPRESSAVG: 121600 61.4866 -12.8404 27.3449 4.56176 122.296 69.3177 -58.5492 42.0806 52.5234 TIMING: 121600 CPU: 722.035, 0.0057417/step Wall: 722.035, 0.00574171/step, 0.000318984 hours remaining, 245.984375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 121600 3523.8574 18318.4418 14736.6951 204.8800 -212989.5039 4297.8905 106.6460 0.0000 44710.6434 -127090.4497 256.9527 -171801.0931 -126775.8449 257.7149 25.2758 54.6825 752102.6761 78.1523 78.7688 PRESSURE: 121640 -51.5331 -101.027 29.7015 -51.845 189.806 -88.0346 -52.1387 -59.0637 -141.542 GPRESSURE: 121640 52.6145 -120.449 14.6653 61.762 192.456 -143.944 -40.4273 144.552 -170.456 PRESSAVG: 121640 46.1485 -43.9856 -21.5065 10.9835 -17.0937 -54.5786 -124.297 -26.0186 24.2248 GPRESSAVG: 121640 51.0522 -48.7596 -20.4588 9.79424 -23.6459 -67.3689 -134.713 -12.019 24.3479 TIMING: 121640 CPU: 722.262, 0.00568011/step Wall: 722.262, 0.00568011/step, 0.000252449 hours remaining, 245.984375 MB of memory in use. ENERGY: 121640 3487.6733 18353.8647 14826.4049 221.5525 -213088.3409 4240.9366 104.1780 0.0000 44823.7757 -127029.9552 257.6029 -171853.7309 -126719.9932 257.6238 -1.0897 24.8717 752362.6334 17.7598 17.2514 PRESSURE: 121680 -231.229 49.6583 118.28 50.5139 83.4567 -58.5341 135.752 -67.9261 -45.1939 GPRESSURE: 121680 -193.871 -57.6085 48.2642 4.51145 51.4408 -47.2553 169.791 -89.661 50.0899 PRESSAVG: 121680 -110.215 -23.6004 182.475 -0.906583 130.333 -4.56431 143.297 23.0219 9.94553 GPRESSAVG: 121680 -112.656 -24.5332 183.651 -1.72658 135.01 -4.61551 145.951 17.9612 8.74713 TIMING: 121680 CPU: 722.493, 0.00576483/step Wall: 722.493, 0.00576483/step, 0.000192161 hours remaining, 245.984375 MB of memory in use. ENERGY: 121680 3498.9378 18375.4440 14813.6721 211.4764 -212883.5800 4048.2488 101.4134 0.0000 44840.0004 -126994.3871 257.6961 -171834.3875 -126681.2522 257.9798 -64.3221 -30.7801 753009.5008 10.0213 10.3670 PRESSURE: 121720 -259.897 -67.4616 -257.47 -71.2828 267.698 -48.5054 -174.392 -92.6435 365.249 GPRESSURE: 121720 -172.116 -57.672 -172.924 -2.17664 210.41 132.065 -126.171 -191.854 404.382 PRESSAVG: 121720 -68.5101 -28.553 -32.3493 -42.1773 72.79 34.0467 19.1167 -3.96896 16.2157 GPRESSAVG: 121720 -66.7121 -22.2444 -37.341 -47.4908 67.1921 38.122 24.9462 -13.5625 18.8329 TIMING: 121720 CPU: 722.722, 0.00572582/step Wall: 722.722, 0.00572582/step, 0.00012724 hours remaining, 246.023438 MB of memory in use. ENERGY: 121720 3453.3686 18477.1371 14770.4251 237.3418 -212973.5836 4291.8876 108.4865 0.0000 44675.6559 -126959.2809 256.7516 -171634.9368 -126647.1343 256.9004 124.3498 147.5587 752858.4316 6.8319 6.4377 PRESSURE: 121760 181.812 186.211 -178.394 198.346 175.453 158.36 -83.6496 91.8414 -75.7078 GPRESSURE: 121760 205.419 239.487 -225.046 192.191 222.094 205.416 -61.3498 154.136 -62.5587 PRESSAVG: 121760 -52.7175 -35.3124 -142.952 -23.081 68.0471 59.8984 -42.3903 2.47242 -1.48963 GPRESSAVG: 121760 -58.6471 -24.7262 -143.647 -28.5617 76.9513 63.7185 -45.7565 9.85453 -4.31465 TIMING: 121760 CPU: 722.95, 0.00569753/step Wall: 722.95, 0.00569754/step, 6.3306e-05 hours remaining, 246.023438 MB of memory in use. ENERGY: 121760 3573.0298 18256.7451 14769.8333 228.1021 -213479.4616 4614.7347 106.2989 0.0000 45016.9707 -126913.7470 258.7131 -171930.7178 -126593.6995 257.8881 93.8524 121.6515 752158.7648 4.6133 4.6632 PRESSURE: 121800 -72.9603 -94.177 -62.2741 -42.3129 235.224 -40.9483 -16.5144 -68.033 85.643 GPRESSURE: 121800 -7.45073 -100.226 -25.2717 -8.52434 230.437 -12.3915 -67.4861 -67.1146 122.402 PRESSAVG: 121800 -1.90681 -38.8833 -52.8949 -7.21247 58.771 143.347 20.9307 88.7987 17.9987 GPRESSAVG: 121800 -0.0973914 -46.8592 -53.9741 -3.63421 54.2392 135.596 22.7273 80.5018 19.5784 TIMING: 121800 CPU: 723.177, 0.00567724/step Wall: 723.177, 0.00567724/step, 0 hours remaining, 246.023438 MB of memory in use. ENERGY: 121800 3508.1345 18339.2988 14741.9567 219.6259 -213328.4264 4451.0405 104.5091 0.0000 45154.6722 -126809.1888 259.5045 -171963.8609 -126494.2968 259.1617 82.6355 115.1291 752872.0540 24.9543 24.5734 TCL: Setting parameter langevintemp to 262 TCL: Setting parameter langevinpistontemp to 262 TCL: Running for 600 steps PRESSURE: 121800 -70.6283 -96.4773 -61.0451 -44.613 236.398 -41.4868 -15.2853 -68.5716 87.5244 GPRESSURE: 121800 -6.91642 -100.135 -25.3189 -8.43352 229.303 -12.0083 -67.5332 -66.7314 123.412 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 121800 3508.1345 18339.2988 14741.9567 219.6259 -213328.4265 4451.0405 104.5091 0.0000 45153.5317 -126810.3294 259.4980 -171963.8611 -126500.4011 259.4980 84.4312 115.2662 752872.0540 84.4312 115.2662 PRESSURE: 121840 9.08688 45.0335 7.05286 98.9483 13.4271 -198.045 9.93105 -179.52 -402.81 GPRESSURE: 121840 -14.2881 45.6373 5.08574 115.591 94.2236 -151.7 2.76112 -210.646 -362.284 PRESSAVG: 121840 -129.007 -52.2774 -104.504 10.1781 189.077 -49.859 -82.7311 -51.6459 -21.6483 GPRESSAVG: 121840 -130.924 -50.0314 -96.1021 16.3011 192.439 -47.3756 -80.368 -39.0816 -22.2019 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 121840 CPU: 723.418, 0.00572933/step Wall: 723.418, 0.00572933/step, 0.000891229 hours remaining, 246.023438 MB of memory in use. ENERGY: 121840 3428.1123 18352.8090 14743.7085 223.9129 -212711.8941 4071.4299 107.1984 0.0000 45080.4461 -126704.2771 259.0779 -171784.7232 -126388.1539 259.0669 -126.7652 -94.1161 753751.8680 12.8071 13.1043 PRESSURE: 121880 -369.976 54.2461 122.611 52.9318 3.39515 -65.4577 51.7267 -55.5219 49.1303 GPRESSURE: 121880 -313.125 95.6422 43.641 49.6419 -51.7981 -52.2468 168.586 -2.07768 129.975 PRESSAVG: 121880 -115.03 34.5978 86.733 58.1787 95.9741 -69.3819 48.4906 -44.1096 -79.2546 GPRESSAVG: 121880 -121.178 30.5854 87.0836 44.2067 102.789 -66.8132 47.8273 -51.5425 -78.9557 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 121880 CPU: 723.648, 0.00573609/step Wall: 723.648, 0.00573609/step, 0.000828546 hours remaining, 246.023438 MB of memory in use. ENERGY: 121880 3480.5305 18549.4186 14710.4481 220.9397 -213018.2624 4281.2239 106.2454 0.0000 45024.1788 -126645.2774 258.7546 -171669.4561 -126337.4309 259.1440 -105.8169 -78.3158 753171.2553 -32.7701 -32.4483 PRESSURE: 121920 118.577 -55.8664 -134.535 -77.199 -140.255 -150.259 -171.65 -142.624 90.0955 GPRESSURE: 121920 111.444 -26.1099 -153.75 -32.1939 -31.2759 -69.861 -232.489 -66.2436 86.978 PRESSAVG: 121920 53.5125 -35.8734 -33.7137 -55.3862 17.3575 -35.8423 -83.278 -31.0922 112.045 GPRESSAVG: 121920 63.9391 -28.9678 -42.3099 -41.728 6.52711 -38.3809 -85.8808 -27.5738 112.219 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 121920 CPU: 723.879, 0.00578578/step Wall: 723.879, 0.00578578/step, 0.000771437 hours remaining, 246.023438 MB of memory in use. ENERGY: 121920 3506.2545 18378.1993 14774.7321 227.2451 -213044.9201 4304.2904 107.3733 0.0000 45172.0421 -126574.7832 259.6043 -171746.8253 -126252.4367 259.1402 22.8057 55.7154 753407.7460 60.9716 60.8949 PRESSURE: 121960 -94.9838 -189.636 -49.9743 -222.074 164.47 108.518 -109.934 146.728 -256.085 GPRESSURE: 121960 12.0926 -304.938 85.9077 -258.028 71.8248 82.9577 -159.849 36.9421 -182.824 PRESSAVG: 121960 27.4524 -35.5623 -92.0194 -65.0413 -81.61 -52.0695 -138.067 -31.0943 -103.501 GPRESSAVG: 121960 18.755 -48.1875 -87.9729 -71.2339 -74.4408 -55.5307 -131.959 -32.5361 -103.411 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 121960 CPU: 724.11, 0.00576545/step Wall: 724.11, 0.00576545/step, 0.000704666 hours remaining, 246.023438 MB of memory in use. ENERGY: 121960 3497.9157 18313.1304 14736.1298 220.5386 -212598.5825 4152.7541 103.2273 0.0000 45058.5137 -126516.3729 258.9519 -171574.8866 -126192.7723 258.9120 -62.1996 -32.9688 753817.5852 -52.5530 -53.0321 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 122000 WRITING COORDINATES TO RESTART FILE AT STEP 122000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 122000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 122000 226.089 -27.5467 160.656 -54.9572 45.4441 -168.234 92.7211 -169.94 70.9216 GPRESSURE: 122000 312.486 33.9578 158.899 -22.1665 118.539 -159.814 178.331 -135.742 7.21592 PRESSAVG: 122000 65.8162 -76.4938 157.27 -105.325 22.8996 -35.4827 87.6711 -12.4602 21.2387 GPRESSAVG: 122000 68.9088 -72.5382 154.946 -102.973 18.6092 -28.7262 81.7704 -11.4757 24.3352 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 122000 CPU: 724.385, 0.00687329/step Wall: 724.385, 0.00687328/step, 0.000763698 hours remaining, 246.023438 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: 122000 3492.2568 18395.3824 14767.0191 208.2001 -212897.8152 4395.3394 103.5807 0.0000 45076.8602 -126459.1766 259.0573 -171536.0368 -126149.1019 259.4158 114.1515 146.0805 752847.7926 36.6515 37.2844 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 122000 PRESSURE: 122040 81.3948 -312.595 46.7639 -294.749 -67.9538 56.0606 52.6528 19.7759 -13.8439 GPRESSURE: 122040 78.9562 -325.984 3.85354 -191.042 -9.26127 -7.51926 37.2628 31.6294 21.272 PRESSAVG: 122040 40.461 -136.053 -42.1457 -145.981 36.1185 118.773 -57.752 102.499 -10.6469 GPRESSAVG: 122040 41.6068 -131.577 -42.6637 -139.732 33.8158 111.4 -56.916 91.5021 -10.3241 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 122040 CPU: 724.617, 0.00581547/step Wall: 724.617, 0.00581548/step, 0.000581548 hours remaining, 246.023438 MB of memory in use. ENERGY: 122040 3526.2140 18342.0401 14765.4744 223.4961 -212875.8008 4218.4662 104.3246 0.0000 45257.0273 -126438.7580 260.0928 -171695.7853 -126118.7975 259.2172 -0.1343 30.3223 752824.0914 21.9775 21.6995 PRESSURE: 122080 -325.659 -116.21 -76.3101 -94.2597 -195.788 72.8683 -11.1762 -17.3319 -219.389 GPRESSURE: 122080 -251.959 -90.0189 -73.1558 -176.633 -216.686 167.11 10.0185 156.792 -183.868 PRESSAVG: 122080 12.3874 -131.72 -0.323889 -111.632 24.6226 76.3769 31.4931 3.30589 -1.62879 GPRESSAVG: 122080 17.4575 -132.086 4.48053 -123.984 24.7971 81.4179 31.5854 11.0157 -5.32765 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 122080 CPU: 724.848, 0.00577735/step Wall: 724.848, 0.00577735/step, 0.000513542 hours remaining, 246.023438 MB of memory in use. ENERGY: 122080 3514.0084 18427.7213 14797.5229 223.9692 -212685.3190 4049.7111 115.2128 0.0000 45204.8844 -126352.2889 259.7931 -171557.1733 -126037.0875 259.6667 -246.9450 -217.5044 753366.8309 11.7937 12.3090 PRESSURE: 122120 -353.549 19.8866 -111.998 44.1182 -277.616 216.676 7.33762 181.018 35.9944 GPRESSURE: 122120 -325.295 42.0763 -145.005 -75.0253 -216.608 164.946 -16.4229 172.709 41.1023 PRESSAVG: 122120 -15.4541 -169.433 -181.322 -141.57 -13.5236 123.545 -72.2791 46.7913 30.0844 GPRESSAVG: 122120 -20.1383 -164.705 -178.675 -134.748 -8.4859 125.361 -78.3266 50.2018 28.0855 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 122120 CPU: 725.079, 0.00577475/step Wall: 725.079, 0.00577475/step, 0.000449147 hours remaining, 246.023438 MB of memory in use. ENERGY: 122120 3559.6088 18373.5222 14721.1657 230.4339 -212389.3172 3853.1827 104.9130 0.0000 45221.6874 -126324.8035 259.8897 -171546.4909 -126008.4179 259.5241 -198.3902 -166.9336 753775.3876 0.3689 -0.1796 PRESSURE: 122160 246.625 110.544 -7.76633 131.778 43.8042 -74.7094 88.7145 -36.7146 42.4629 GPRESSURE: 122160 372.256 40.568 -40.9216 129.625 46.1649 -13.124 20.813 46.5159 -5.43331 PRESSAVG: 122160 -31.2343 -38.8503 -29.7138 -22.2016 37.8821 91.3425 74.7486 101.164 -24.8051 GPRESSAVG: 122160 -30.9164 -41.0507 -30.3472 -26.7387 32.947 90.4635 69.7544 88.6367 -18.6215 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 122160 CPU: 725.309, 0.00574955/step Wall: 725.309, 0.00574955/step, 0.000383304 hours remaining, 246.023438 MB of memory in use. ENERGY: 122160 3467.2428 18352.4006 14754.5102 224.9431 -213273.4201 4556.2386 95.2883 0.0000 45445.7698 -126377.0268 261.1775 -171822.7966 -126048.8692 259.6172 110.9640 137.6625 752539.3931 -6.0524 -5.5303 PRESSURE: 122200 49.7353 -55.4993 85.5572 -3.87039 267.175 209.817 150.092 220.052 83.5553 GPRESSURE: 122200 148.882 -39.5008 19.4292 -60.3872 251.313 187.321 158.463 72.6174 80.5076 PRESSAVG: 122200 -38.6871 62.8925 -79.2331 102.618 -25.7642 -20.527 4.33501 7.91455 -35.8488 GPRESSAVG: 122200 -33.0494 53.7708 -90.1063 115.038 -25.5582 -17.4762 20.1098 13.743 -41.6335 TIMING: 122200 CPU: 725.54, 0.00576649/step Wall: 725.54, 0.00576648/step, 0.00032036 hours remaining, 246.023438 MB of memory in use. ENERGY: 122200 3473.0608 18545.5673 14721.6664 226.8167 -213090.2423 4496.0491 107.9868 0.0000 45180.5641 -126338.5311 259.6533 -171519.0952 -126017.5408 260.0258 133.4884 160.2342 752829.8715 -33.4334 -33.4137 PRESSURE: 122240 -198.265 -89.8264 -42.73 -52.4284 158.186 169.162 -35.0633 128.117 492.412 GPRESSURE: 122240 -204.455 13.6736 -17.4544 -45.5059 262.923 196.936 -7.0893 152.362 469.571 PRESSAVG: 122240 1.6152 6.74142 -56.0798 57.8311 -2.07425 9.8293 -25.2356 1.98103 20.1879 GPRESSAVG: 122240 -5.03107 10.7849 -35.1243 56.8479 1.50411 14.8175 -38.2052 2.03453 22.43 TIMING: 122240 CPU: 725.77, 0.00576076/step Wall: 725.77, 0.00576076/step, 0.000256034 hours remaining, 246.023438 MB of memory in use. ENERGY: 122240 3519.5697 18279.3196 14795.9867 220.7046 -212818.5156 4364.3398 114.5363 0.0000 45149.2653 -126374.7936 259.4734 -171524.0589 -126051.1716 259.7301 150.7779 176.0129 754282.1552 6.5763 6.3010 PRESSURE: 122280 -213.959 127.08 102.527 117.065 -119.327 210.526 81.3149 134.014 -327.27 GPRESSURE: 122280 -127.549 96.5471 100.138 -9.16369 -120.978 255.475 59.9986 163.418 -308.694 PRESSAVG: 122280 -25.39 50.2166 10.3441 62.4556 97.8108 1.62563 0.0407612 -54.4407 23.56 GPRESSAVG: 122280 -24.7308 54.0885 -2.16093 56.7372 94.2337 -10.7682 2.55768 -45.9579 27.2931 TIMING: 122280 CPU: 726.002, 0.00579471/step Wall: 726.002, 0.00579471/step, 0.000193157 hours remaining, 246.023438 MB of memory in use. ENERGY: 122280 3497.5657 18435.6258 14753.7898 220.8853 -212623.0990 4164.9858 109.5001 0.0000 45184.3935 -126256.3528 259.6753 -171440.7464 -125936.4225 260.0170 -220.1851 -185.7403 754349.4701 31.9936 32.2653 PRESSURE: 122320 68.115 -73.2259 259.441 -103.599 275.478 -4.09812 250.488 -114.556 -191.043 GPRESSURE: 122320 107.269 -193.825 287.268 38.6521 282.126 19.0071 151.555 -148.215 -149.74 PRESSAVG: 122320 -57.4323 -56.5436 23.8984 -78.3742 124.174 93.7748 6.67796 9.06231 -36.3498 GPRESSAVG: 122320 -53.3815 -67.7418 23.8448 -70.6884 127.874 94.109 11.9297 1.87822 -44.4478 TIMING: 122320 CPU: 726.233, 0.00576653/step Wall: 726.233, 0.00576653/step, 0.000128145 hours remaining, 246.023438 MB of memory in use. ENERGY: 122320 3453.7672 18423.9042 14814.1779 220.0859 -212775.6726 4209.3620 107.6933 0.0000 45276.9891 -126269.6929 260.2075 -171546.6820 -125949.5773 259.4874 50.8498 79.8847 752948.4896 10.1305 10.0150 PRESSURE: 122360 9.64772 109.616 24.8302 121.087 73.7698 102.12 20.2741 -54.2559 -105.282 GPRESSURE: 122360 12.1562 81.8976 120.528 54.0566 81.5706 92.063 36.2019 -100.094 -21.4597 PRESSAVG: 122360 -86.006 77.4248 58.0115 64.1761 -47.8557 55.9888 48.0869 -91.1428 17.5018 GPRESSAVG: 122360 -87.3101 79.9864 59.0013 59.4701 -46.368 63.7739 47.3417 -89.9113 19.0964 TIMING: 122360 CPU: 726.464, 0.00577359/step Wall: 726.464, 0.0057736/step, 6.41511e-05 hours remaining, 246.023438 MB of memory in use. ENERGY: 122360 3517.2805 18393.4535 14773.5990 218.6781 -212510.4312 4149.6100 106.0340 0.0000 45221.0634 -126130.7128 259.8861 -171351.7762 -125807.7614 260.0584 -7.2882 24.0890 754454.0237 -38.7867 -38.1939 PRESSURE: 122400 43.8106 -190.512 -36.9204 -168.089 -233.179 246.089 -55.8404 114.305 229.843 GPRESSURE: 122400 112.787 -164.212 -116.08 -51.0249 -183.659 320.838 -63.4424 130.632 202.65 PRESSAVG: 122400 -81.2077 37.6134 63.15 62.1904 56.362 186.106 54.8073 31.0725 1.54708 GPRESSAVG: 122400 -82.16 42.2255 56.1847 65.4352 49.8833 177.539 57.1107 32.3125 8.48471 TIMING: 122400 CPU: 726.694, 0.00574451/step Wall: 726.694, 0.00574451/step, 0 hours remaining, 245.945312 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: 122400 3510.4775 18395.6860 14737.6006 222.8994 -213094.8837 4524.9351 108.7267 0.0000 45486.8157 -126107.7427 261.4134 -171594.5584 -125783.2219 260.3791 13.4916 43.9259 753253.6946 -7.7662 -7.9307 TCL: Setting parameter langevintemp to 263 TCL: Setting parameter langevinpistontemp to 263 TCL: Running for 600 steps PRESSURE: 122400 44.4769 -188.292 -37.9529 -165.869 -225.432 245.233 -56.8729 113.449 232.502 GPRESSURE: 122400 112.996 -164.061 -116.031 -50.8736 -183.83 321.258 -63.3925 131.053 203.029 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 122400 3510.4775 18395.6860 14737.6006 222.8994 -213094.8845 4524.9350 108.7267 0.0000 45485.6688 -126108.8904 261.4068 -171594.5592 -125788.7592 261.4068 17.1821 44.0648 753253.6946 17.1821 44.0648 PRESSURE: 122440 -26.555 38.7766 72.0937 112.067 255.711 350.134 49.0246 263.75 -150.279 GPRESSURE: 122440 22.4469 -50.124 166.097 67.4084 295.828 280.246 -20.8744 85.2058 -149.076 PRESSAVG: 122440 -30.6006 -32.0218 -0.101709 19.3387 87.037 130.616 -33.8302 33.6541 0.085691 GPRESSAVG: 122440 -32.849 -30.5866 4.89045 12.7294 90.5011 145.021 -27.7932 19.5843 -2.53372 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 122440 CPU: 726.939, 0.00582887/step Wall: 726.939, 0.00582888/step, 0.000906714 hours remaining, 245.945312 MB of memory in use. ENERGY: 122440 3491.4317 18489.3624 14722.3227 212.8689 -212927.9064 4547.5002 107.7921 0.0000 45245.5354 -126111.0928 260.0267 -171356.6283 -125798.1058 260.3493 26.2921 56.3995 753102.3420 18.8407 18.3728 PRESSURE: 122480 -335.973 13.4233 140.107 32.1235 114.27 16.0463 146.605 -61.2589 9.85716 GPRESSURE: 122480 -213.988 -47.7094 191.127 37.1942 156.371 -17.869 129.217 -74.6973 -65.899 PRESSAVG: 122480 -59.9955 -49.8347 97.38 -1.67255 40.8266 70.4895 86.1913 -17.2116 53.0097 GPRESSAVG: 122480 -56.9315 -52.5756 101.126 -3.64231 40.6775 58.307 82.178 -1.22272 48.7098 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 122480 CPU: 727.172, 0.00582166/step Wall: 727.172, 0.00582166/step, 0.000840906 hours remaining, 245.945312 MB of memory in use. ENERGY: 122480 3577.0865 18476.9598 14808.1549 233.1235 -212824.3020 4448.1062 103.4852 0.0000 45093.9434 -126083.4425 259.1555 -171177.3859 -125772.0378 260.0242 -70.6155 -41.1721 752874.7128 11.2803 10.8186 PRESSURE: 122520 -45.1006 11.7929 -135.922 -36.8288 -254.227 152.684 -93.2781 161.737 -119.348 GPRESSURE: 122520 -97.9061 81.7615 -149.532 -39.468 -101.744 25.5672 -154.609 207.531 -139.515 PRESSAVG: 122520 -12.7615 28.5293 -71.0167 6.06703 19.5507 53.9946 -44.3355 5.25181 9.70398 GPRESSAVG: 122520 -16.4764 26.235 -78.6111 10.2536 22.8589 55.9176 -55.3192 2.81744 11.036 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 122520 CPU: 727.403, 0.00576174/step Wall: 727.403, 0.00576173/step, 0.000768231 hours remaining, 245.945312 MB of memory in use. ENERGY: 122520 3524.1754 18368.5597 14772.7361 227.7168 -212850.4420 4291.1960 106.4879 0.0000 45440.5477 -126119.0224 261.1475 -171559.5701 -125789.5032 259.9017 -139.5584 -113.0553 753486.0846 5.4977 5.8061 PRESSURE: 122560 -150.219 -71.6411 31.162 -112.345 -185.047 -100.827 133.345 -74.2196 -5.33138 GPRESSURE: 122560 -101.096 -39.3576 -45.9888 -34.19 -172.911 -105.249 87.9302 -128.212 14.7866 PRESSAVG: 122560 47.2368 3.2833 -65.4112 -37.0915 -22.3613 -46.7374 20.1624 -24.0555 -8.62816 GPRESSAVG: 122560 47.8744 7.99979 -65.1141 -32.4396 -29.4674 -52.2293 26.8514 -28.6065 -2.71785 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 122560 CPU: 727.634, 0.00577982/step Wall: 727.634, 0.00577983/step, 0.000706423 hours remaining, 245.945312 MB of memory in use. ENERGY: 122560 3539.4504 18460.2643 14753.2034 219.8381 -212181.8835 3891.5863 108.6758 0.0000 45097.8033 -126111.0619 259.1777 -171208.8652 -125792.8122 260.2393 -113.5325 -86.4066 754756.7937 5.4158 5.2297 PRESSURE: 122600 44.4721 85.0151 -66.8045 72.0551 215.477 91.6113 -22.9072 143.683 -88.8303 GPRESSURE: 122600 90.6935 127.294 -120.726 -87.5566 208.812 60.8507 107.544 53.965 -32.0669 PRESSAVG: 122600 -45.9216 -32.005 -126.067 -61.8692 22.1521 26.6917 -50.6755 71.6656 -61.0533 GPRESSAVG: 122600 -47.6788 -29.2921 -130.136 -71.2557 28.6275 36.8935 -49.2844 80.9754 -64.2006 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 122600 CPU: 727.865, 0.00577756/step Wall: 727.865, 0.00577756/step, 0.000641952 hours remaining, 245.945312 MB of memory in use. ENERGY: 122600 3513.7066 18542.0143 14772.1786 220.0183 -212604.4737 4278.3828 103.6514 0.0000 45072.1925 -126102.3292 259.0305 -171174.5217 -125782.1954 259.6103 57.0397 89.1463 753987.8382 -28.2743 -27.7506 PRESSURE: 122640 78.5264 -127.438 95.8935 -91.4716 181.214 -245.912 119.348 -162.348 313.323 GPRESSURE: 122640 199.97 -37.4566 -9.13047 -30.5266 246.208 -330.283 120.608 -115.946 221.108 PRESSAVG: 122640 8.26479 -69.9244 -2.56863 -56.9168 100.054 -120.734 25.8755 -56.0157 -33.4848 GPRESSAVG: 122640 10.2454 -75.0334 8.42086 -58.5528 97.4241 -125.229 22.5359 -56.1269 -33.5165 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 122640 CPU: 728.094, 0.00572638/step Wall: 728.094, 0.00572638/step, 0.000572638 hours remaining, 245.945312 MB of memory in use. ENERGY: 122640 3504.6880 18466.3875 14746.6215 223.3364 -212996.8619 4503.6486 108.0468 0.0000 45408.4552 -126035.6779 260.9630 -171444.1331 -125705.8483 259.8163 191.0211 222.4289 753437.0955 24.9446 24.7176 PRESSURE: 122680 334.296 -60.3831 -104.481 1.45953 197.745 -148.841 -82.0901 -80.8005 -39.8794 GPRESSURE: 122680 328.402 -63.2752 -152.334 -18.5849 162.983 -163.75 -185.527 -5.47911 79.3124 PRESSAVG: 122680 19.5733 22.1189 -162.349 73.5053 8.5146 -143.407 -146.527 -56.7715 -15.6028 GPRESSAVG: 122680 23.219 26.5659 -165.562 78.6662 3.91711 -143.217 -148.007 -57.8352 -14.522 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 122680 CPU: 728.324, 0.005752/step Wall: 728.324, 0.005752/step, 0.000511289 hours remaining, 246.023438 MB of memory in use. ENERGY: 122680 3529.3984 18475.8855 14805.2400 207.5505 -212777.2032 4343.8152 101.7634 0.0000 45263.5600 -126049.9901 260.1303 -171313.5501 -125742.9213 260.0466 164.0538 190.2325 754384.9336 4.1617 4.2047 PRESSURE: 122720 -322.258 -248.759 -93.8978 -225.037 15.2099 -152.88 -34.536 -149.503 -202.016 GPRESSURE: 122720 -293.015 -267.708 4.72273 -206.703 77.4202 -59.45 -46.9944 -97.6812 -205.016 PRESSAVG: 122720 -29.5103 -119.54 -56.3275 -71.9943 5.61782 -33.23 -2.78157 1.41139 6.61652 GPRESSAVG: 122720 -35.1109 -119.086 -48.6986 -75.4995 15.3671 -39.826 0.614481 5.95028 2.11161 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 122720 CPU: 728.554, 0.00574803/step Wall: 728.554, 0.00574803/step, 0.000447069 hours remaining, 246.023438 MB of memory in use. ENERGY: 122720 3511.4041 18564.1869 14744.9057 199.4070 -212320.7178 4059.7821 106.4105 0.0000 45059.4315 -126075.1900 258.9572 -171134.6214 -125760.8898 260.0334 -169.6879 -140.2036 754306.7491 -5.7587 -5.8774 PRESSURE: 122760 -379.359 102.331 -211.796 63.2357 -330.32 -77.5727 -218.815 -164.425 267.164 GPRESSURE: 122760 -340.688 51.079 -257.769 102.935 -275.72 -18.6688 -180.163 -161.783 270.576 PRESSAVG: 122760 69.1128 -6.82426 -84.6349 -14.6369 -70.9753 40.9624 -60.1591 -5.65474 -28.1994 GPRESSAVG: 122760 73.6938 -3.6013 -88.9003 -11.6743 -78.6256 45.2828 -56.5963 -14.5274 -24.5958 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 122760 CPU: 728.781, 0.0056662/step Wall: 728.781, 0.00566619/step, 0.000377746 hours remaining, 246.019531 MB of memory in use. ENERGY: 122760 3570.8932 18583.3719 14763.0105 238.6437 -212388.5965 4070.8892 106.6493 0.0000 45026.6328 -126028.5059 258.7687 -171055.1388 -125719.8323 259.9003 -147.5050 -115.2775 754314.1538 -10.0206 -9.8425 PRESSURE: 122800 5.64719 -12.1094 -87.9441 -78.2811 120.997 -197.798 -133.311 -287.547 66.6592 GPRESSURE: 122800 111.453 77.1659 -71.4126 -133.999 61.7577 -167.125 -75.9642 -296.241 105.581 PRESSAVG: 122800 79.321 -65.235 -86.7691 -122.397 -34.3597 7.43433 -112.499 -76.0824 -1.52915 GPRESSAVG: 122800 81.7805 -60.8651 -82.4436 -134.089 -34.07 7.06123 -116.39 -73.163 -4.73336 TIMING: 122800 CPU: 729.011, 0.00575649/step Wall: 729.011, 0.0057565/step, 0.000319805 hours remaining, 246.019531 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: 122800 3604.8732 18543.7582 14784.1004 212.4764 -212440.0862 4075.9254 109.8111 0.0000 45220.7024 -125888.4392 259.8840 -171109.1416 -125573.2545 260.3910 64.4346 92.9304 752730.5542 14.4774 14.3257 PRESSURE: 122840 377.277 114.162 187.329 38.6742 51.2826 92.6861 94.5388 -3.57396 95.5784 GPRESSURE: 122840 301.014 -42.2645 162.139 58.8231 189.781 -28.8485 34.0825 38.5107 106.551 PRESSAVG: 122840 -4.30878 35.6373 28.5778 -42.5495 101.853 69.2239 -47.2263 -17.4834 -30.0056 GPRESSAVG: 122840 -10.6871 31.0431 24.7673 -26.0477 109.911 66.7092 -46.7329 -19.3943 -31.7031 TIMING: 122840 CPU: 729.24, 0.00571543/step Wall: 729.24, 0.00571543/step, 0.000254019 hours remaining, 246.019531 MB of memory in use. ENERGY: 122840 3514.0810 18612.4276 14675.1530 213.9196 -212420.9503 4144.0454 111.8988 0.0000 45372.4838 -125776.9411 260.7563 -171149.4249 -125461.5387 260.9681 174.7127 199.1153 751976.5758 22.5130 22.5070 PRESSURE: 122880 -91.7626 32.6639 -364.88 25.7273 159.93 -108.437 -417.114 -130.737 -140.574 GPRESSURE: 122880 44.2385 23.715 -408.305 28.7635 96.9291 -31.8287 -243.866 -39.0239 -124.811 PRESSAVG: 122880 59.7032 -55.9118 10.4337 -94.5807 -150.272 47.1093 -69.378 -23.7451 -42.4317 GPRESSAVG: 122880 55.0924 -67.6674 7.24665 -96.7829 -153.269 49.4305 -58.7889 -21.1597 -34.8376 TIMING: 122880 CPU: 729.468, 0.00569685/step Wall: 729.468, 0.00569685/step, 0.000189895 hours remaining, 246.019531 MB of memory in use. ENERGY: 122880 3543.2499 18546.8837 14728.8426 227.2545 -212231.3575 3965.7804 115.7371 0.0000 45307.4861 -125796.1232 260.3827 -171103.6093 -125487.7747 260.1540 -24.1356 5.4521 752200.5535 -44.3335 -44.3379 PRESSURE: 122920 -87.3531 -272.424 -34.5903 -214.735 -172.166 119.607 -60.3219 117.256 -60.0251 GPRESSURE: 122920 -18.5113 -187.324 43.3113 -243.91 -127.33 108.284 -114.671 -66.2416 -101.449 PRESSAVG: 122920 62.5748 -77.4108 -93.3531 -50.1227 86.7214 104.46 -137.324 103.681 -38.3243 GPRESSAVG: 122920 67.3262 -67.6594 -91.5996 -50.6723 85.3684 94.7181 -149.244 103.878 -42.7435 TIMING: 122920 CPU: 729.698, 0.00575374/step Wall: 729.698, 0.00575374/step, 0.000127861 hours remaining, 246.019531 MB of memory in use. ENERGY: 122920 3536.6378 18522.4499 14759.2203 231.7531 -212540.5800 4348.3880 107.9001 0.0000 45344.4077 -125689.8231 260.5949 -171034.2308 -125374.5422 261.0499 -106.5146 -82.4300 751704.2346 36.9906 36.6504 PRESSURE: 122960 -319.285 -183.764 -108.423 -77.1413 -103.843 116.554 -81.9982 79.9258 -253.855 GPRESSURE: 122960 -270.379 -205.117 -84.627 -9.63079 -107.056 80.987 -120.842 139.97 -222.985 PRESSAVG: 122960 -85.8007 -121.068 -44.2088 -37.1484 91.9191 -42.5886 -39.2783 -63.1382 20.3725 GPRESSAVG: 122960 -79.8195 -131.824 -44.2083 -47.2563 83.64 -35.3551 -38.1093 -69.4293 21.8668 TIMING: 122960 CPU: 729.925, 0.0056881/step Wall: 729.925, 0.0056881/step, 6.32011e-05 hours remaining, 245.980469 MB of memory in use. ENERGY: 122960 3556.1227 18415.3370 14746.5961 227.4807 -212405.3580 4231.2617 106.5960 0.0000 45460.3787 -125661.5852 261.2614 -171121.9639 -125341.1003 260.1047 -225.6611 -200.1397 753257.6689 8.8303 8.5624 PRESSURE: 123000 -252.688 -128.98 -110.077 -34.8469 -289.546 74.6361 -51.3644 -5.09299 -338.846 GPRESSURE: 123000 -232.521 -170.083 -107.971 44.4008 -195.168 105.088 -59.3009 -29.1747 -355.028 PRESSAVG: 123000 1.61102 -47.569 -4.28485 59.3734 7.771 40.4108 41.5704 -15.9656 19.9127 GPRESSAVG: 123000 -4.07353 -44.9668 -0.80464 70.8812 19.7926 41.3643 36.3082 -14.7297 16.4377 TIMING: 123000 CPU: 730.157, 0.00580738/step Wall: 730.157, 0.00580738/step, 0 hours remaining, 245.980469 MB of memory in use. ENERGY: 123000 3594.9922 18499.2188 14724.2633 226.9531 -212442.6795 4240.2735 108.1552 0.0000 45410.0156 -125638.8078 260.9720 -171048.8233 -125326.6424 260.3179 -293.6933 -260.9054 752702.5971 9.7649 10.7189 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 123000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 123000 WRITING COORDINATES TO RESTART FILE AT STEP 123000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 123000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 264 TCL: Setting parameter langevinpistontemp to 264 TCL: Running for 600 steps PRESSURE: 123000 -252.674 -126.973 -110.485 -32.8403 -287.654 71.9687 -51.7723 -7.7604 -339.916 GPRESSURE: 123000 -233.002 -169.885 -107.69 44.5983 -194.786 105.182 -59.0195 -29.0804 -355.238 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 123000 3594.9922 18499.2188 14724.2633 226.9531 -212442.6804 4240.2735 108.1552 0.0000 45408.8615 -125639.9628 260.9654 -171048.8244 -125325.2609 260.9654 -293.4146 -261.0088 752702.5971 -293.4146 -261.0088 PRESSURE: 123040 60.6465 163.804 86.9915 193.363 -358.341 -9.89524 172.487 -87.5774 424.808 GPRESSURE: 123040 121.456 69.5446 35.8391 135.689 -338.354 112.012 165.685 -189.452 417.686 PRESSAVG: 123040 61.2763 -33.6986 -67.355 32.9174 -88.6222 96.0144 4.83656 23.5537 -60.2726 GPRESSAVG: 123040 56.4384 -32.7206 -66.255 29.2608 -90.4429 100.812 6.38407 20.1665 -55.7252 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123040 CPU: 730.489, 0.00574589/step Wall: 730.489, 0.00574589/step, 0.000893805 hours remaining, 245.980469 MB of memory in use. ENERGY: 123040 3661.9582 18500.1179 14725.2670 226.7181 -212583.0840 4253.3482 108.3988 0.0000 45495.2451 -125612.0308 261.4618 -171107.2758 -125289.8289 261.4154 42.3712 66.9294 752263.8434 -29.2062 -29.9099 PRESSURE: 123080 10.6992 -81.8384 16.4202 -115.063 238.19 112.994 124.281 81.9305 4.30586 GPRESSURE: 123080 86.9316 -75.4119 29.3149 -105.138 240.959 151.554 80.649 -80.8218 18.6533 PRESSAVG: 123080 -31.2862 -119.294 -48.9287 -121.831 44.9992 36.6287 56.2784 -27.4402 32.0327 GPRESSAVG: 123080 -24.4435 -117.411 -50.4736 -112.254 41.2442 28.6381 61.6777 -20.4157 31.3743 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123080 CPU: 730.719, 0.0057437/step Wall: 730.719, 0.0057437/step, 0.000829645 hours remaining, 245.980469 MB of memory in use. ENERGY: 123080 3547.3499 18556.6307 14727.4951 219.1892 -212086.1406 3977.5797 112.2114 0.0000 45280.0809 -125665.6037 260.2252 -170945.6846 -125345.2905 260.8628 84.3984 115.5145 752616.1030 15.2486 16.0583 PRESSURE: 123120 -68.3118 -86.1951 -112.432 -149.254 282.36 -55.4862 -74.1467 -33.0026 -132.841 GPRESSURE: 123120 -44.193 -79.573 -118.75 -175.304 281.177 23.0242 86.499 78.5121 -63.6845 PRESSAVG: 123120 -6.56268 -29.8594 -127.271 -90.2186 -18.9054 0.240813 -54.226 -4.94499 -11.3441 GPRESSAVG: 123120 -5.21137 -37.9368 -128.39 -95.7037 -17.6575 10.1854 -61.2092 -7.64534 -14.7653 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123120 CPU: 730.95, 0.00576711/step Wall: 730.95, 0.00576711/step, 0.000768947 hours remaining, 245.980469 MB of memory in use. ENERGY: 123120 3571.2531 18452.4299 14732.8265 222.4593 -212072.0201 3971.6756 105.6676 0.0000 45351.9717 -125663.7364 260.6384 -171015.7081 -125338.6848 260.3211 27.0690 57.7664 752485.9755 -12.2707 -12.5447 PRESSURE: 123160 89.4332 105.745 111.404 39.1498 183.165 -258.016 115.457 -204.209 -89.2068 GPRESSURE: 123160 129.395 179.897 80.2152 -56.9885 243.056 -226.27 107.877 -173.439 -98.7303 PRESSAVG: 123160 -11.0805 -26.6662 -16.2307 -89.3052 -6.85167 3.81914 -9.02304 48.327 14.1887 GPRESSAVG: 123160 -17.257 -12.6639 -19.1089 -101.045 -0.803407 0.956892 -12.6989 41.086 14.0177 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123160 CPU: 731.179, 0.00572061/step Wall: 731.179, 0.00572061/step, 0.000699186 hours remaining, 245.980469 MB of memory in use. ENERGY: 123160 3629.3719 18446.9794 14699.9811 207.9047 -212171.8923 4113.1514 104.8190 0.0000 45282.8467 -125686.8380 260.2411 -170969.6847 -125371.9968 260.4242 61.1305 91.2401 752400.3391 -1.2478 -1.3475 PRESSURE: 123200 -340.695 245.821 -241.862 206.835 -198.246 -142.852 -214.093 -130.761 -204.561 GPRESSURE: 123200 -327.492 231.773 -226.497 149.237 -140.514 -11.7762 -289.267 -174.124 -197.095 PRESSAVG: 123200 -11.6735 87.0982 -45.2385 31.3874 -66.7926 -196.823 -24.7174 -164.984 -20.5573 GPRESSAVG: 123200 -14.6196 80.1477 -40.2979 43.3195 -75.6484 -194.912 -16.4777 -165.407 -9.40828 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123200 CPU: 731.408, 0.00573025/step Wall: 731.408, 0.00573025/step, 0.000636694 hours remaining, 245.980469 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: 123200 3628.5712 18560.0232 14724.7051 228.4023 -211870.0720 3833.2111 109.0603 0.0000 45197.1311 -125588.9676 259.7485 -170786.0988 -125281.0644 260.3487 -247.8338 -221.7005 753835.8279 -33.0078 -33.2254 PRESSURE: 123240 319.105 109.025 -6.45368 70.5503 -37.0253 -104.129 6.26724 -142.352 -47.4896 GPRESSURE: 123240 429.861 105.844 -53.2168 68.1192 15.0903 -144.765 61.2957 -50.1706 -94.6675 PRESSAVG: 123240 -47.9527 22.5144 -16.1718 -24.9164 56.4325 -103.015 -5.25491 -112.125 -0.681983 GPRESSAVG: 123240 -36.5955 25.5476 -18.4073 -26.5063 53.9492 -111.33 -13.2648 -103.704 -8.43969 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123240 CPU: 731.638, 0.00575079/step Wall: 731.638, 0.00575079/step, 0.000575079 hours remaining, 245.980469 MB of memory in use. ENERGY: 123240 3578.8808 18422.9179 14784.9223 222.6695 -212365.9323 4283.0358 102.6794 0.0000 45363.7129 -125607.1138 260.7059 -170970.8266 -125281.3251 261.4499 78.1965 116.7611 753008.0045 2.5993 2.9713 PRESSURE: 123280 -89.4584 68.1222 -99.9407 77.137 -44.6919 199.424 -48.414 137.939 -370.644 GPRESSURE: 123280 -77.8366 31.4629 -120.359 66.6008 -47.5135 142.108 -213.9 205.483 -288.474 PRESSAVG: 123280 81.8965 -57.3679 -99.5157 -68.987 25.4751 78.2599 -73.5243 21.3317 -7.77714 GPRESSAVG: 123280 82.0352 -59.8846 -98.087 -73.564 27.0871 87.7729 -83.2171 13.0602 -9.61751 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123280 CPU: 731.867, 0.0057186/step Wall: 731.867, 0.0057186/step, 0.00050832 hours remaining, 246.019531 MB of memory in use. ENERGY: 123280 3534.5316 18511.5930 14682.3205 220.5290 -212160.0839 4131.3362 107.5567 0.0000 45418.2092 -125554.0077 261.0191 -170972.2169 -125245.8048 260.6826 -168.2648 -137.9414 753259.8157 33.1982 33.1682 PRESSURE: 123320 -384.536 107.362 -123.871 176.565 -61.944 79.2979 -99.8881 32.7397 -207.003 GPRESSURE: 123320 -361.805 74.8031 -51.0978 72.4195 -8.29449 148.492 -132.353 -104.882 -194.604 PRESSAVG: 123320 43.9377 11.0497 -125.264 49.6065 -105.151 31.0038 -73.537 -31.6599 22.9364 GPRESSAVG: 123320 39.4226 18.9108 -119.02 41.8671 -100.562 28.4063 -55.4274 -25.3027 21.466 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123320 CPU: 732.096, 0.00572638/step Wall: 732.096, 0.00572638/step, 0.000445385 hours remaining, 246.019531 MB of memory in use. ENERGY: 123320 3600.8293 18568.2756 14771.8425 218.1273 -212548.2638 4293.2905 107.4936 0.0000 45420.9093 -125567.4957 261.0346 -170988.4050 -125252.4413 261.2390 -217.8278 -188.2347 753268.0225 -12.7590 -13.2244 PRESSURE: 123360 257.012 2.19739 -61.078 54.3654 -91.8678 -88.2186 -75.3924 -71.2263 127.738 GPRESSURE: 123360 233.085 -5.15518 0.947816 61.5582 -101.802 -110.3 -80.0551 32.8757 228.752 PRESSAVG: 123360 -23.7572 -0.695922 10.6 62.8186 -31.8846 101.791 13.5922 89.6135 62.204 GPRESSAVG: 123360 -26.1979 -1.77911 3.25549 72.1633 -28.1516 94.9783 9.62607 85.1091 60.4357 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123360 CPU: 732.325, 0.00573953/step Wall: 732.325, 0.00573953/step, 0.000382635 hours remaining, 246.019531 MB of memory in use. ENERGY: 123360 3486.8347 18459.0834 14704.8640 221.6512 -212466.0025 4424.4341 108.3266 0.0000 45486.0992 -125574.7092 261.4092 -171060.8084 -125251.1339 261.1055 97.6274 120.0115 752559.0070 2.1874 2.0287 PRESSURE: 123400 -288.566 173.223 -103.329 189.904 -135.26 4.80474 -123.793 58.2808 1.78738 GPRESSURE: 123400 -268.473 133.928 -16.5683 112.635 -62.0987 -54.4821 -181.188 94.9615 7.52265 PRESSAVG: 123400 -41.8431 -41.9942 -60.802 -4.41894 -18.4895 -44.6123 -83.9908 -4.58123 2.18205 GPRESSAVG: 123400 -39.5638 -38.6699 -57.7824 -16.1687 -24.7111 -41.1706 -85.0263 -7.89813 5.97048 TIMING: 123400 CPU: 732.552, 0.00566422/step Wall: 732.552, 0.00566422/step, 0.000314679 hours remaining, 246.230469 MB of memory in use. ENERGY: 123400 3582.2285 18416.0613 14738.0691 222.7557 -212373.1080 4232.1071 102.4138 0.0000 45467.3773 -125612.0951 261.3016 -171079.4724 -125296.3550 261.2767 -140.6796 -107.6831 753186.8784 -19.3835 -19.4348 PRESSURE: 123440 -74.9948 -12.4776 -113.266 -57.8058 -132.95 331.31 -110.018 427.367 57.5556 GPRESSURE: 123440 -95.1629 65.6634 -42.3318 -8.77702 -135.642 321.297 -162.288 368.446 168.397 PRESSAVG: 123440 -60.2085 -13.1277 58.491 -27.4887 115.173 30.6363 37.2221 119.624 36.0198 GPRESSAVG: 123440 -58.0996 -23.5451 52.6015 -15.9323 115.751 26.2136 38.425 136.241 33.8514 TIMING: 123440 CPU: 732.782, 0.00575337/step Wall: 732.782, 0.00575337/step, 0.000255705 hours remaining, 246.230469 MB of memory in use. ENERGY: 123440 3509.2068 18503.5732 14745.5241 242.6746 -212191.9304 4113.3320 107.1740 0.0000 45409.0395 -125561.4061 260.9664 -170970.4456 -125246.5136 261.2056 -50.1298 -20.8028 752923.3287 30.3282 30.5008 PRESSURE: 123480 -141.718 -56.3521 157.801 -103.928 -27.5167 -17.9282 166.292 28.4381 -234.932 GPRESSURE: 123480 -129.706 -159.491 167.113 -80.6468 33.9816 27.7792 100.972 -62.4563 -208.27 PRESSAVG: 123480 16.2604 27.7144 0.346475 -21.5554 121.93 75.9893 9.97824 139.648 61.5234 GPRESSAVG: 123480 15.42 27.3848 11.6131 -19.9645 120.769 80.2661 1.19103 125.811 64.1594 TIMING: 123480 CPU: 733.011, 0.00572995/step Wall: 733.011, 0.00572994/step, 0.000190998 hours remaining, 246.230469 MB of memory in use. ENERGY: 123480 3580.5192 18515.1477 14787.0961 236.5418 -212079.4548 3922.1466 101.9477 0.0000 45331.6300 -125604.4257 260.5215 -170936.0557 -125282.5300 260.8836 -134.7224 -101.3314 752611.2527 66.5713 66.7829 PRESSURE: 123520 290.019 -115.489 -93.8403 -152.932 208.145 -205.254 -44.1655 -229.484 172.384 GPRESSURE: 123520 273.517 -113 -72.8634 -100.829 251.451 -148.222 -176.149 -262.06 224.836 PRESSAVG: 123520 -90.1802 -11.3215 -27.7552 -57.7981 75.6273 -56.4004 -4.78489 -44.5043 11.0475 GPRESSAVG: 123520 -85.9795 -3.50877 -37.289 -60.3625 72.8295 -59.5809 10.587 -42.4306 8.54137 TIMING: 123520 CPU: 733.24, 0.00570736/step Wall: 733.24, 0.00570736/step, 0.00012683 hours remaining, 246.191406 MB of memory in use. ENERGY: 123520 3498.5949 18625.5488 14768.8900 225.6742 -212316.2286 4232.3786 102.5195 0.0000 45266.9982 -125595.6243 260.1501 -170862.6225 -125276.8476 260.5765 223.5161 249.9350 752641.6399 -1.1685 -1.5362 PRESSURE: 123560 184.59 -71.9283 41.7428 -91.107 -189.514 230.119 102.887 172.426 110.357 GPRESSURE: 123560 143.592 -73.0435 9.8683 -151.934 -38.0521 310.062 66.6674 120.784 110.832 PRESSAVG: 123560 92.5063 -81.4908 38.0466 -104.977 -29.2534 31.7198 105.243 -10.5581 -97.9195 GPRESSAVG: 123560 88.0253 -92.5973 39.2091 -98.7209 -24.9391 40.4844 97.7919 -9.50054 -97.97 TIMING: 123560 CPU: 733.47, 0.00575023/step Wall: 733.47, 0.00575023/step, 6.38914e-05 hours remaining, 246.152344 MB of memory in use. ENERGY: 123560 3547.7287 18512.8105 14751.6889 242.1560 -212205.5918 4123.4526 106.0443 0.0000 45296.4189 -125625.2918 260.3191 -170921.7108 -125306.7054 260.6382 35.1444 72.1239 753006.9848 -11.5555 -11.6279 PRESSURE: 123600 -476.828 62.0092 85.463 71.2601 -205.98 -203.129 140.203 -208.809 -78.6332 GPRESSURE: 123600 -359.165 120.539 73.6164 73.0578 -265.288 -184.27 145.094 -240.171 -53.8894 PRESSAVG: 123600 40.6501 -17.854 15.5503 -21.7531 -0.0578956 95.9015 60.5509 61.2228 48.7542 GPRESSAVG: 123600 44.9706 -11.0493 11.7219 -24.5198 -0.115008 95.6909 65.9351 55.183 44.0229 TIMING: 123600 CPU: 733.699, 0.00573045/step Wall: 733.699, 0.00573046/step, 0 hours remaining, 246.113281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 123600 3574.3736 18505.9930 14761.1065 223.7154 -212321.6410 3980.8630 108.4441 0.0000 45491.1715 -125675.9740 261.4384 -171167.1455 -125358.5421 260.6914 -253.8137 -226.1144 752947.5556 29.7821 29.6262 TCL: Setting parameter langevintemp to 265 TCL: Setting parameter langevinpistontemp to 265 TCL: Running for 600 steps PRESSURE: 123600 -475.691 62.8538 85.4254 72.1045 -205.088 -201.215 140.166 -206.894 -74.9775 GPRESSURE: 123600 -358.68 121.286 73.556 73.8049 -265.232 -184.101 145.033 -240.001 -54.217 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 123600 3574.3736 18505.9930 14761.1065 223.7154 -212321.6409 3980.8630 108.4441 0.0000 45490.0231 -125677.1222 261.4318 -171167.1453 -125362.6778 261.4318 -251.9187 -226.0430 752947.5556 -251.9187 -226.0430 PRESSURE: 123640 -31.4124 -178.503 31.5496 -122.17 -163.676 28.0916 125.138 118.577 -432.954 GPRESSURE: 123640 -83.7594 -53.3251 27.5003 -199.904 -90.6441 34.9954 154.505 34.4361 -360.825 PRESSAVG: 123640 43.3511 -87.3341 -15.7106 -56.1233 -73.1946 -134.586 65.8621 -88.21 3.92224 GPRESSAVG: 123640 43.3842 -85.088 -8.68159 -60.6322 -74.4699 -147.094 65.7856 -75.3111 6.0915 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123640 CPU: 733.938, 0.00568228/step Wall: 733.938, 0.00568228/step, 0.00088391 hours remaining, 246.113281 MB of memory in use. ENERGY: 123640 3570.5850 18480.9961 14711.3051 203.2542 -212554.1217 4294.2541 113.8550 0.0000 45496.9262 -125682.9460 261.4715 -171179.8722 -125365.1148 261.4594 -209.3473 -178.4095 752795.9735 -8.6404 -8.3314 PRESSURE: 123680 -49.2435 104.779 -58.7372 180.242 -6.82709 -501.22 -3.19827 -367.302 -359.635 GPRESSURE: 123680 -93.5349 70.3996 38.8579 167.71 52.1209 -473.734 54.62 -272.314 -298.128 PRESSAVG: 123680 34.3721 -28.2441 -75.4201 39.312 -21.4339 -111.446 10.8109 4.67341 16.1647 GPRESSAVG: 123680 30.4024 -27.7365 -82.9762 37.1371 -23.0895 -109.795 12.4198 4.39902 20.8529 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123680 CPU: 734.167, 0.00572078/step Wall: 734.167, 0.00572078/step, 0.000826334 hours remaining, 246.113281 MB of memory in use. ENERGY: 123680 3503.1053 18499.8749 14823.0884 232.0278 -212325.5993 4296.0088 109.1734 0.0000 45150.4221 -125711.8986 259.4801 -170862.3207 -125395.6755 260.7983 -138.5684 -113.1808 752961.6096 9.7010 9.3886 PRESSURE: 123720 -133.784 -50.6056 -2.91141 -7.19528 -88.8574 257.864 -96.5714 341.876 -47.0977 GPRESSURE: 123720 -94.3786 -27.7633 -89.5114 -65.8128 11.9965 232.634 -102.579 334.204 -97.5925 PRESSAVG: 123720 69.8261 0.0909798 43.8956 67.1369 -110.878 -102.327 17.2131 5.90179 27.5158 GPRESSAVG: 123720 72.7735 -1.21232 49.3222 74.7908 -104.657 -104.413 12.7951 -5.26906 19.2577 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123720 CPU: 734.395, 0.00569565/step Wall: 734.395, 0.00569564/step, 0.000759419 hours remaining, 246.113281 MB of memory in use. ENERGY: 123720 3575.6982 18528.0860 14755.1024 229.9865 -212577.0222 4279.0843 103.5480 0.0000 45538.0830 -125567.4339 261.7080 -171105.5169 -125251.0333 260.9326 -89.9130 -59.9916 752224.9949 -4.5122 -4.2085 PRESSURE: 123760 237.785 -19.0356 278.387 -8.33896 120.706 -238.754 142.566 -217.015 60.4703 GPRESSURE: 123760 278.615 -58.5993 236.538 -101.786 140.45 -235.897 198.933 -157.802 120.255 PRESSAVG: 123760 -14.8478 4.5738 62.1698 28.081 -52.6801 -87.2734 -56.871 -45.7193 14.9838 GPRESSAVG: 123760 -18.5234 -3.28057 58.9659 31.4711 -52.5483 -89.894 -42.4284 -40.7591 20.0704 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123760 CPU: 734.624, 0.00573593/step Wall: 734.624, 0.00573593/step, 0.000701058 hours remaining, 246.113281 MB of memory in use. ENERGY: 123760 3522.5206 18455.0779 14762.3115 234.7063 -212445.1551 4235.0868 109.8653 0.0000 45569.4408 -125556.1457 261.8882 -171125.5865 -125233.9841 261.0952 139.6537 179.7733 751978.1898 -17.5147 -17.0004 PRESSURE: 123800 -38.8058 -97.1049 78.8895 -130.146 91.3039 107.173 -28.9587 73.2849 50.5249 GPRESSURE: 123800 78.4399 -40.9942 91.1735 -229.157 86.8806 97.4718 28.434 55.6241 28.8826 PRESSAVG: 123800 -75.3141 -88.5683 110.787 -108.484 80.6736 -49.984 -13.8828 -41.7955 -49.3069 GPRESSAVG: 123800 -72.4612 -81.3149 109.018 -109.329 77.8434 -40.3694 -23.9045 -45.0283 -50.6741 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123800 CPU: 734.851, 0.00566113/step Wall: 734.851, 0.00566113/step, 0.000629015 hours remaining, 246.109375 MB of memory in use. ENERGY: 123800 3500.0360 18554.1199 14792.8306 227.8597 -211992.1737 3955.0021 121.0618 0.0000 45366.2871 -125474.9765 260.7207 -170841.2636 -125157.1328 261.5971 34.3410 64.7343 752867.1105 -14.6491 -15.0973 PRESSURE: 123840 -464.651 79.8642 32.8118 43.7653 -47.8551 178.432 49.6023 38.8553 40.1284 GPRESSURE: 123840 -445.336 31.1571 36.1609 -61.9129 -6.65174 240.56 108.402 -23.8815 88.5343 PRESSAVG: 123840 -80.0832 38.7376 38.7503 4.92939 43.7422 3.5248 -16.7772 -92.2682 -43.1957 GPRESSAVG: 123840 -82.2652 43.2104 46.153 -5.96336 39.9342 3.68915 -11.7125 -86.383 -36.8215 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123840 CPU: 735.079, 0.00569617/step Wall: 735.079, 0.00569618/step, 0.000569618 hours remaining, 246.113281 MB of memory in use. ENERGY: 123840 3541.5390 18424.3749 14787.4969 223.0675 -212397.8870 4262.3469 103.2215 0.0000 45627.4587 -125428.3817 262.2216 -171055.8404 -125109.7553 261.3140 -157.4591 -121.1513 752685.1907 -26.5122 -26.3842 PRESSURE: 123880 -450.604 116.942 -280.192 114.532 -209.394 37.2955 -200.959 -125.854 -3.9772 GPRESSURE: 123880 -431.034 138.469 -337.5 117.783 -126.587 -13.7674 -188.328 -224.064 -22.4689 PRESSAVG: 123880 -44.5499 59.5344 -40.4069 44.4825 -21.5811 89.831 16.7813 -55.626 20.9561 GPRESSAVG: 123880 -40.1748 54.1754 -48.6707 51.6814 -23.205 84.0646 13.1065 -55.0837 18.0206 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123880 CPU: 735.31, 0.00578758/step Wall: 735.31, 0.00578758/step, 0.000514451 hours remaining, 246.230469 MB of memory in use. ENERGY: 123880 3543.5462 18535.7918 14797.8677 223.9640 -212458.7331 4229.4943 107.0861 0.0000 45549.6756 -125471.3074 261.7746 -171020.9830 -125156.6162 261.5880 -221.3251 -193.3636 753020.5205 -15.0583 -15.1198 PRESSURE: 123920 -161.834 -237.671 -352.411 -222.009 -219.457 57.2981 -266.947 -59.3683 20.0564 GPRESSURE: 123920 -155.211 -241.759 -260.135 -124.61 -160.525 122.02 -121.032 -30.8968 50.689 PRESSAVG: 123920 51.1454 -18.7988 -148.617 -21.331 -44.6222 44.2904 -58.6391 -106.444 76.9456 GPRESSAVG: 123920 49.148 -26.0024 -149.296 -20.6013 -42.0434 55.4995 -60.9768 -117.914 75.0946 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123920 CPU: 735.539, 0.00571365/step Wall: 735.539, 0.00571365/step, 0.000444395 hours remaining, 246.230469 MB of memory in use. ENERGY: 123920 3487.2299 18401.6316 14707.6522 229.9803 -212425.8571 4143.0042 106.6011 0.0000 45805.1443 -125544.6135 263.2428 -171349.7578 -125216.5838 262.1677 -120.4118 -88.3492 752378.7473 27.8229 27.3997 PRESSURE: 123960 -225.407 -119.369 309.829 -59.068 -120.404 219.424 386.075 153.381 -295.525 GPRESSURE: 123960 -144.872 -66.6748 292.944 -77.3711 -165.2 198.773 218.967 68.8171 -249.265 PRESSAVG: 123960 10.3302 -119.47 -71.9534 -76.6857 -23.5557 114.983 4.47347 26.6799 -10.7292 GPRESSAVG: 123960 13.8036 -111.573 -65.4323 -84.9856 -25.2593 110.166 5.30182 36.6237 -11.7596 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123960 CPU: 735.77, 0.00579281/step Wall: 735.77, 0.0057928/step, 0.000386187 hours remaining, 246.230469 MB of memory in use. ENERGY: 123960 3543.4658 18646.7652 14743.9842 218.5155 -211943.6780 3690.8050 119.5600 0.0000 45477.0988 -125503.4835 261.3575 -170980.5824 -125188.1765 261.1002 -213.7786 -186.4458 753168.2059 -7.9849 -7.7384 PRESSURE: 124000 95.0131 -88.9311 -64.6022 10.1977 -36.1441 -104.878 -78.8423 -109.779 -208.102 GPRESSURE: 124000 17.8805 -119.511 -168.28 -56.1144 95.8198 -123.692 44.207 -74.8062 -171.94 PRESSAVG: 124000 25.4568 -77.6492 -19.4181 5.84299 -73.1861 -115.086 13.4837 -153.059 -54.4004 GPRESSAVG: 124000 24.0031 -67.9302 -21.1547 6.02852 -72.1962 -119.803 16.9495 -157.466 -52.3104 TIMING: 124000 CPU: 736.001, 0.00576893/step Wall: 736.001, 0.00576894/step, 0.000320497 hours remaining, 246.230469 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: 124000 3558.7138 18594.1729 14766.6547 227.4919 -211514.4227 3495.7047 114.0442 0.0000 45417.6917 -125339.9489 261.0161 -170757.6406 -125025.0665 261.3220 -49.7445 -19.4134 754158.3112 -34.0432 -33.5012 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 124000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 124000 WRITING COORDINATES TO RESTART FILE AT STEP 124000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 124000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 124040 -20.514 54.871 -7.22998 99.1261 -32.5631 53.2288 -36.3434 67.9634 379.162 GPRESSURE: 124040 92.8684 -0.51668 7.50843 13.8533 -59.4211 0.60127 -72.5599 -43.273 376.903 PRESSAVG: 124040 155.171 -1.79309 -2.32916 75.5324 -71.8831 -43.2282 -29.2163 -38.8012 -33.1793 GPRESSAVG: 124040 149.714 -7.60748 0.540809 77.7489 -69.3112 -45.9261 -38.9576 -33.2319 -30.229 TIMING: 124040 CPU: 736.276, 0.00687009/step Wall: 736.276, 0.00687009/step, 0.000305337 hours remaining, 246.191406 MB of memory in use. ENERGY: 124040 3472.0639 18691.3052 14767.2930 244.6051 -212257.5088 4152.4221 108.0973 0.0000 45462.4413 -125359.2809 261.2733 -170821.7222 -125042.9856 261.8223 108.6949 136.7834 752499.6802 16.7028 16.7247 PRESSURE: 124080 -62.7627 31.235 148.581 14.5227 -15.3551 -20.5706 118.558 69.7284 -46.0169 GPRESSURE: 124080 -99.1034 91.6258 106.481 39.9397 46.2753 89.5065 175.2 120.496 2.61506 PRESSAVG: 124080 -21.0889 -55.9163 88.4241 -43.4259 -16.7391 -2.42098 58.0808 49.11 -15.2502 GPRESSAVG: 124080 -17.8792 -60.093 81.3562 -36.9739 -15.178 5.6947 65.5555 37.338 -21.4979 TIMING: 124080 CPU: 736.506, 0.00574692/step Wall: 736.506, 0.00574692/step, 0.000191564 hours remaining, 246.156250 MB of memory in use. ENERGY: 124080 3521.5562 18611.3256 14775.5886 231.7806 -212212.5865 4180.5224 110.1046 0.0000 45538.4930 -125243.2155 261.7103 -170781.7085 -124925.0298 261.8692 -41.3782 -16.7377 752278.0021 -17.6927 -18.1850 LDB: ============= START OF LOAD BALANCING ============== 749.065 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 749.065 LDB: =============== DONE WITH MIGRATION ================ 749.067 PRESSURE: 124120 117.127 -97.8796 49.1146 -146.522 -70.2472 76.4278 13.5356 203.248 -246.693 GPRESSURE: 124120 240.651 3.14632 -15.2061 -220.692 -131.58 60.6159 11.6468 130.606 -209.069 PRESSAVG: 124120 115.739 -15.2634 -37.0968 -55.1568 4.03683 -44.7322 -76.3596 64.9945 43.9184 GPRESSAVG: 124120 117.855 -16.5746 -42.5398 -58.2515 2.15354 -50.0196 -70.6902 67.5892 44.3096 TIMING: 124120 CPU: 736.742, 0.00589077/step Wall: 736.742, 0.00589078/step, 0.000130906 hours remaining, 244.238281 MB of memory in use. ENERGY: 124120 3625.9760 18624.3591 14753.8597 226.1016 -212054.5000 4039.6213 113.6810 0.0000 45507.3302 -125163.5710 261.5313 -170670.9013 -124849.0480 262.2141 -66.6043 -33.3327 752504.0520 54.5649 54.7728 PRESSURE: 124160 -33.5506 117.127 -154.452 133.901 -270.538 -231.576 -165.434 -156.371 165.042 GPRESSURE: 124160 -89.936 166.752 -69.1873 72.8131 -190.341 -189.837 -157.769 -160.887 226.301 PRESSAVG: 124160 16.2559 18.6599 -81.0799 1.72776 2.55405 -83.4848 -100.072 11.9133 64.5272 GPRESSAVG: 124160 12.5751 18.1468 -75.1552 4.92179 7.65126 -81.7333 -108.647 11.8367 62.3813 TIMING: 124160 CPU: 736.974, 0.00581245/step Wall: 736.974, 0.00581245/step, 6.45828e-05 hours remaining, 244.476562 MB of memory in use. ENERGY: 124160 3495.0120 18642.8976 14760.3230 220.5403 -212005.8898 4088.5092 116.1018 0.0000 45437.0287 -125245.4771 261.1272 -170682.5058 -124920.3170 261.9916 -46.3488 -17.9921 752923.7600 27.7790 27.5359 LDB: ============= START OF LOAD BALANCING ============== 749.648 LDB: Largest compute 2321 load 0.065677 is 18.0% of average load 0.365445 LDB: Average compute 0.009999 is 2.7% of average load 0.365445 LDB: TIME 749.65 LOAD: AVG 0.365445 MAX 0.412624 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 None MEM: 244.477 MB LDB: TIME 749.65 LOAD: AVG 0.365445 MAX 0.412624 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 244.477 MB LDB: TIME 749.65 LOAD: AVG 0.365445 MAX 0.410407 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 244.477 MB LDB: ============== END OF LOAD BALANCING =============== 749.652 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 749.655 PRESSURE: 124200 -273.315 103.465 -30.4598 196.477 -148.657 104.944 -23.1539 159.384 -144.085 GPRESSURE: 124200 -122.623 178.387 4.18555 168.948 -191.723 169.974 -95.2461 155.75 -170.738 PRESSAVG: 124200 63.0028 -6.24444 -86.0106 50.6435 -115.023 65.6851 -87.7395 145.34 -53.6506 GPRESSAVG: 124200 70.4861 4.71578 -82.6226 40.3836 -124.827 71.4749 -91.1492 145.657 -51.6415 TIMING: 124200 CPU: 737.213, 0.00597715/step Wall: 737.213, 0.00597715/step, 0 hours remaining, 244.078125 MB of memory in use. ENERGY: 124200 3623.4433 18572.2998 14832.5753 218.0416 -212012.5633 3783.2281 101.8863 0.0000 45645.9368 -125235.1520 262.3278 -170881.0889 -124913.5677 262.3064 -188.6855 -161.6946 753264.3353 -35.2236 -35.3275 TCL: Setting parameter langevintemp to 266 TCL: Setting parameter langevinpistontemp to 266 TCL: Running for 600 steps PRESSURE: 124200 -272.371 104.958 -28.4074 197.97 -147.511 104.726 -21.1018 159.166 -143.684 GPRESSURE: 124200 -122.762 178.035 3.96241 168.596 -191.558 169.768 -95.4695 155.543 -170.895 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 124200 3623.4433 18572.2998 14832.5753 218.0416 -212012.5635 3783.2280 101.8863 0.0000 45644.7756 -125236.3136 262.3212 -170881.0892 -124915.3087 262.3212 -187.8551 -161.7387 753264.3353 -187.8551 -161.7387 PRESSURE: 124240 306.689 -106.327 64.8425 8.99323 156.818 -133.633 103.343 -166.678 429.98 GPRESSURE: 124240 239.578 -88.9933 50.0531 -14.1181 230.189 -234.479 185.683 -1.64733 505.506 PRESSAVG: 124240 9.17364 -9.24474 -79.6415 104.213 47.1526 12.8132 -55.862 25.5829 51.9053 GPRESSAVG: 124240 -0.490287 -12.386 -73.5235 103.842 52.1379 7.91263 -48.1979 38.3902 57.7303 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 124240 CPU: 737.456, 0.005758/step Wall: 737.456, 0.005758/step, 0.000895689 hours remaining, 244.078125 MB of memory in use. ENERGY: 124240 3505.7143 18623.5715 14799.2679 229.7902 -212356.1852 4260.5284 97.2317 0.0000 45662.9169 -125177.1642 262.4254 -170840.0811 -124861.9878 262.4802 297.8289 325.0910 752817.6618 36.0772 36.4593 PRESSURE: 124280 100.614 -5.51803 53.521 54.6278 -46.2324 107.15 41.8652 -12.2464 -20.2679 GPRESSURE: 124280 165.328 -43.5172 115.195 87.913 -19.1371 107.253 136.238 52.537 -32.5183 PRESSAVG: 124280 -56.4203 -47.4224 30.2962 38.8749 -39.5905 123.275 39.4677 38.4134 -51.2586 GPRESSAVG: 124280 -51.1486 -55.4605 21.5755 47.1623 -43.2701 124.439 40.235 27.7228 -53.4725 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 124280 CPU: 737.687, 0.00578078/step Wall: 737.687, 0.00578078/step, 0.000835001 hours remaining, 244.078125 MB of memory in use. ENERGY: 124280 3534.8214 18511.8632 14776.9689 231.4825 -211982.2930 3871.1292 111.3429 0.0000 45711.5843 -125233.1006 262.7051 -170944.6849 -124908.4962 262.6570 11.3711 37.8908 752756.8584 -49.0898 -49.2971 PRESSURE: 124320 23.7455 134.807 10.6255 142.797 -421.674 132.562 -18.202 20.2021 -148.699 GPRESSURE: 124320 -16.3964 137.529 21.1709 80.2144 -370.96 68.0412 -119.291 54.4359 -59.0169 PRESSAVG: 124320 129.407 -52.9345 93.6642 -24.4076 -113.605 133.31 70.9018 13.2888 -53.5186 GPRESSAVG: 124320 126.043 -50.241 92.4329 -22.0905 -110.458 125.246 63.6953 23.9935 -54.1858 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 124320 CPU: 737.916, 0.00570616/step Wall: 737.916, 0.00570616/step, 0.000760821 hours remaining, 244.078125 MB of memory in use. ENERGY: 124320 3461.5560 18656.8415 14691.8382 225.9860 -212094.0294 3758.6999 103.9820 0.0000 45852.0590 -125343.0667 263.5124 -171195.1257 -125021.5646 262.3457 -182.2092 -148.7912 753102.1335 -12.5722 -12.8672 PRESSURE: 124360 174.88 35.4085 -96.7945 14.435 -111.69 289.193 -138.053 204.414 328.197 GPRESSURE: 124360 171.091 82.7391 -18.643 59.3198 -83.3009 290.187 -141.035 194.611 392.856 PRESSAVG: 124360 120.78 -44.9074 43.4969 -52.5819 -68.1851 182.923 6.94299 88.2314 -18.4542 GPRESSAVG: 124360 123.849 -46.3406 46.7743 -50.4602 -70.8095 189.439 9.77718 70.5841 -19.285 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 124360 CPU: 738.147, 0.00579016/step Wall: 738.147, 0.00579016/step, 0.000707686 hours remaining, 244.078125 MB of memory in use. ENERGY: 124360 3464.7925 18656.9356 14727.1329 219.2031 -212045.0390 4084.5376 105.6402 0.0000 45488.5811 -125298.2159 261.4235 -170786.7970 -124972.5144 261.9109 130.4623 160.2154 752371.4459 11.3804 11.2514 PRESSURE: 124400 107.549 116.073 174.016 73.6227 -65.3886 -76.6866 98.5509 -58.9511 78.1855 GPRESSURE: 124400 186.866 30.1409 223.002 132.911 9.81651 -125.366 90.2834 -134.586 23.6515 PRESSAVG: 124400 153.03 -7.46648 114.997 -41.1153 -124.965 -24.8837 65.8875 -62.9438 -8.9713 GPRESSAVG: 124400 155.702 -1.65501 110.64 -43.4168 -127.104 -24.844 62.4669 -53.4308 -8.1767 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 124400 CPU: 738.376, 0.00571914/step Wall: 738.376, 0.00571914/step, 0.000635459 hours remaining, 244.078125 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: 124400 3570.3928 18560.6794 14797.1012 227.2493 -211907.4387 3981.6813 101.4343 0.0000 45405.4055 -125263.4950 260.9455 -170668.9005 -124943.0948 261.2747 40.1153 73.4447 752418.2788 6.3646 6.8070 PRESSURE: 124440 79.9212 68.8897 -58.9626 17.5311 6.10388 -67.2543 -155.196 0.846461 -343.048 GPRESSURE: 124440 58.5654 1.934 -45.7364 -94.6206 30.7014 -19.232 -77.8716 105.719 -260.434 PRESSAVG: 124440 22.2252 -42.2899 31.5077 -84.6785 -122.653 -40.6278 -65.404 14.4955 -11.4513 GPRESSAVG: 124440 24.4083 -47.2028 32.6443 -92.8063 -124.39 -39.9758 -53.0919 6.94331 -11.5488 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 124440 CPU: 738.604, 0.00570904/step Wall: 738.604, 0.00570904/step, 0.000570904 hours remaining, 244.078125 MB of memory in use. ENERGY: 124440 3593.4350 18464.7341 14781.0867 208.5179 -212173.4007 4202.0375 104.3132 0.0000 45631.2988 -125187.9774 262.2437 -170819.2762 -124869.7980 262.0240 -85.6744 -57.0556 752806.5377 -37.2931 -37.1768 PRESSURE: 124480 -183.337 -163.111 87.5698 -152.204 -104.32 -11.4371 102.622 -9.1373 -17.5255 GPRESSURE: 124480 -100.565 -99.0706 142.437 -80.6391 -68.5441 -36.7519 -10.3407 72.2402 -42.7305 PRESSAVG: 124480 7.33271 -16.6102 29.4468 -42.131 15.1695 -26.1094 -21.0225 7.23964 110.323 GPRESSAVG: 124480 4.27225 -15.5189 28.3039 -43.9581 20.1739 -30.1471 -28.8956 15.1422 107.213 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 124480 CPU: 738.836, 0.00577719/step Wall: 738.836, 0.00577719/step, 0.000513528 hours remaining, 244.078125 MB of memory in use. ENERGY: 124480 3578.8918 18461.5267 14818.2788 229.6416 -212132.9593 4021.8930 100.5371 0.0000 45706.0301 -125216.1602 262.6732 -170922.1904 -124905.9757 262.2824 -101.7274 -70.6131 752554.2813 44.2750 43.8863 PRESSURE: 124520 303.418 -123.754 -178.847 -58.4476 33.1711 293.563 -104.898 289.606 -112.543 GPRESSURE: 124520 311.287 -123.826 -205.154 -61.8592 60.2859 282.353 -54.8231 285.903 -59.9483 PRESSAVG: 124520 3.79781 -166.53 -48.2168 -122.414 -26.8638 13.3703 12.5321 2.17285 -48.6923 GPRESSAVG: 124520 3.96921 -157.52 -41.1945 -116.931 -26.092 25.041 5.38495 6.51932 -49.8398 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 124520 CPU: 739.068, 0.00581911/step Wall: 739.068, 0.00581911/step, 0.000452597 hours remaining, 244.078125 MB of memory in use. ENERGY: 124520 3576.3392 18517.5472 14779.7061 219.2526 -212001.0365 4211.5339 107.5072 0.0000 45433.7729 -125155.3774 261.1085 -170589.1503 -124836.4614 261.6641 74.6821 103.8748 752544.0788 -23.9194 -23.9875 PRESSURE: 124560 88.6208 -299.229 -27.4912 -220.489 -49.3361 -80.4698 11.9675 -83.6324 -31.7267 GPRESSURE: 124560 135.682 -322.456 -17.5549 -28.5742 -36.0479 -184.891 67.5025 6.59214 -7.34416 PRESSAVG: 124560 74.1544 -129.667 -149.633 -60.6052 -2.68837 141.872 -98.6718 128.142 -38.306 GPRESSAVG: 124560 67.1575 -138.366 -149.395 -65.5516 -1.04627 135.253 -93.9479 129.691 -32.7978 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 124560 CPU: 739.3, 0.00578652/step Wall: 739.3, 0.00578653/step, 0.000385768 hours remaining, 244.078125 MB of memory in use. ENERGY: 124560 3571.4624 18804.6829 14847.2684 231.9474 -212349.0902 4263.5956 113.1448 0.0000 45391.0422 -125125.9466 260.8629 -170516.9888 -124818.9024 262.6027 2.5193 30.7633 752912.7286 11.0534 11.1045 PRESSURE: 124600 231.57 -86.0687 -145.579 -10.4063 -28.6548 -32.1574 -98.2943 -1.27936 205.425 GPRESSURE: 124600 201.177 -139.664 -115.04 -54.5225 105.544 -27.9648 -82.016 62.3898 199.23 PRESSAVG: 124600 86.9919 -84.7774 -44.4453 -8.48593 -32.8286 -23.2435 1.82627 -0.942285 50.522 GPRESSAVG: 124600 91.0836 -85.5049 -45.891 -5.4228 -32.1026 -21.7292 -6.90101 -9.441 45.4553 TIMING: 124600 CPU: 739.529, 0.00573195/step Wall: 739.529, 0.00573195/step, 0.000318442 hours remaining, 244.078125 MB of memory in use. ENERGY: 124600 3608.0452 18537.3091 14799.4903 218.7190 -212111.2953 4055.6617 115.8046 0.0000 45678.8660 -125097.3994 262.5171 -170776.2653 -124784.5593 262.6586 136.1133 168.6504 752337.7630 34.8951 34.8121 PRESSURE: 124640 167.819 -108.706 77.1421 -56.2452 23.5746 75.9802 104.362 85.7382 359.084 GPRESSURE: 124640 185.013 9.23197 144.016 -164.424 107.267 31.9654 117.945 -12.3638 356.147 PRESSAVG: 124640 -24.5038 -157.459 -63.8875 -91.3416 -76.7461 29.551 -34.8651 51.0659 13.9283 GPRESSAVG: 124640 -25.8432 -153.064 -67.01 -92.0995 -77.5169 28.7795 -26.9863 59.3673 15.6222 TIMING: 124640 CPU: 739.759, 0.00573962/step Wall: 739.759, 0.00573963/step, 0.000255094 hours remaining, 244.078125 MB of memory in use. ENERGY: 124640 3537.2140 18597.2509 14798.0439 204.4781 -211908.9521 4058.6693 105.4005 0.0000 45556.9882 -125050.9072 261.8166 -170607.8954 -124735.8778 262.3903 183.4926 216.1421 752153.4019 -29.1072 -29.2460 PRESSURE: 124680 -127.353 81.0099 -10.2953 72.9543 -175.836 39.3119 -11.1467 10.2181 -86.9944 GPRESSURE: 124680 -42.4859 71.9909 -35.3291 -73.9023 -177.843 104.331 62.7666 14.9861 -64.3112 PRESSAVG: 124680 50.5178 -19.404 55.1776 10.0982 -41.6355 20.5005 67.0372 19.4975 49.1256 GPRESSAVG: 124680 52.8582 -19.8797 49.5882 7.44384 -43.5583 15.3664 64.2026 16.3386 48.4107 TIMING: 124680 CPU: 739.99, 0.00577477/step Wall: 739.99, 0.00577477/step, 0.000192492 hours remaining, 244.078125 MB of memory in use. ENERGY: 124680 3583.1204 18486.8500 14830.0054 214.2536 -211756.0548 3908.0760 101.0282 0.0000 45525.2068 -125107.5144 261.6340 -170632.7212 -124802.2837 261.5055 -130.0611 -94.8800 752210.5514 19.3360 19.2369 PRESSURE: 124720 42.0641 -91.8952 -25.5417 -107.551 -344.147 132.055 50.0462 82.454 -278.052 GPRESSURE: 124720 87.6167 -261.525 35.0935 105.756 -293.44 263.127 15.5844 -6.07813 -314.183 PRESSAVG: 124720 47.1529 -49.4365 -75.0569 -69.3261 -56.9544 92.2025 -31.132 52.7973 19.3668 GPRESSAVG: 124720 40.5187 -46.1317 -66.0601 -71.1836 -54.5974 99.9497 -24.8572 39.5016 22.4274 TIMING: 124720 CPU: 740.221, 0.00577856/step Wall: 740.221, 0.00577856/step, 0.000128412 hours remaining, 244.078125 MB of memory in use. ENERGY: 124720 3545.9144 18607.7673 14879.9372 210.9025 -211638.2124 3671.0405 103.2242 0.0000 45439.1856 -125180.2407 261.1396 -170619.4262 -124870.1282 262.2760 -193.3784 -173.3356 751880.1396 3.1884 2.7829 PRESSURE: 124760 -250.533 42.5914 22.8949 35.7056 -348.655 110.063 77.2851 36.1257 -171.576 GPRESSURE: 124760 -187.643 104.637 -2.99846 -75.2262 -323.852 137.397 -8.18053 -95.8193 -156.898 PRESSAVG: 124760 43.982 -5.42124 -42.4509 -9.9915 -123.467 123.876 17.7474 42.0723 20.036 GPRESSAVG: 124760 49.2021 -8.51052 -49.9408 1.46109 -123.218 121.478 9.60975 54.7499 15.057 TIMING: 124760 CPU: 740.452, 0.00577112/step Wall: 740.452, 0.00577112/step, 6.41236e-05 hours remaining, 244.078125 MB of memory in use. ENERGY: 124760 3613.4621 18460.3267 14772.8300 223.8535 -212053.2279 4159.5751 98.4250 0.0000 45709.9800 -125014.7754 262.6959 -170724.7554 -124684.9978 261.8153 -256.9214 -222.7980 752032.2530 -19.8163 -19.6529 PRESSURE: 124800 -445.44 3.85052 28.493 18.592 -234.155 25.2508 27.3996 -18.2964 -610.471 GPRESSURE: 124800 -448.89 -18.0824 38.9156 -63.6182 -130.331 71.1549 114.154 35.3986 -620.419 PRESSAVG: 124800 89.5588 -98.2759 1.54782 -100.901 11.2702 -38.8582 39.4036 -91.1641 -3.12453 GPRESSAVG: 124800 94.7488 -98.8377 1.06987 -99.7925 9.239 -37.1537 40.6664 -100.833 -5.91588 TIMING: 124800 CPU: 740.679, 0.00568868/step Wall: 740.679, 0.00568869/step, 0 hours remaining, 244.078125 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: 124800 3597.8590 18578.9779 14763.5688 221.7586 -212142.1843 4199.7919 106.4370 0.0000 45781.0620 -124892.7291 263.1044 -170673.7911 -124579.0907 263.2450 -430.0219 -399.8799 752096.6830 32.5682 32.6906 TCL: Setting parameter langevintemp to 267 TCL: Setting parameter langevinpistontemp to 267 TCL: Running for 600 steps PRESSURE: 124800 -446.194 2.9346 26.0236 17.6762 -235.424 31.116 24.9297 -12.4316 -609.201 GPRESSURE: 124800 -448.81 -17.8635 38.2365 -63.3992 -129.986 71.1581 113.475 35.4015 -620.593 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 124800 3597.8590 18578.9779 14763.5688 221.7586 -212142.1847 4199.7918 106.4370 0.0000 45779.8860 -124893.9055 263.0976 -170673.7916 -124583.7164 263.0976 -430.2730 -399.7965 752096.6830 -430.2730 -399.7965 PRESSURE: 124840 -163.304 45.1245 5.22339 71.9995 64.0873 -135.3 -56.3479 -156.249 139.409 GPRESSURE: 124840 -126.881 -1.8421 -11.4671 115.817 110.574 -173.05 -27.0686 -72.6209 136.55 PRESSAVG: 124840 -22.2176 19.2672 77.1718 41.2256 -12.4395 95.02 37.447 60.8312 -21.6472 GPRESSAVG: 124840 -27.3994 21.2701 81.7916 27.4672 -10.1446 98.5037 38.9741 66.6193 -19.9961 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 124840 CPU: 740.92, 0.00570709/step Wall: 740.92, 0.00570709/step, 0.000887769 hours remaining, 244.078125 MB of memory in use. ENERGY: 124840 3518.4282 18438.9672 14811.5126 229.5114 -211854.3901 4012.4764 101.9686 0.0000 45891.1681 -124850.3577 263.7372 -170741.5258 -124533.0710 263.3200 13.3972 40.0811 751490.4678 -18.7681 -19.1801 PRESSURE: 124880 -84.4362 134.735 -48.1624 134.297 148.338 -106.263 -86.2043 -72.1064 91.6476 GPRESSURE: 124880 -101.389 -33.8864 -2.70407 161.5 184.007 -71.2753 -146.943 -103.569 179.15 PRESSAVG: 124880 -55.4305 77.8245 24.6564 95.9196 -38.3453 -43.4401 -28.0457 -35.4887 24.8647 GPRESSAVG: 124880 -56.4334 65.5771 21.4616 107.8 -40.8691 -55.9544 -33.3528 -23.0924 28.2792 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 124880 CPU: 741.151, 0.0057711/step Wall: 741.151, 0.00577111/step, 0.000833604 hours remaining, 244.078125 MB of memory in use. ENERGY: 124880 3630.2413 18546.5078 14795.8385 209.6753 -211692.2449 3988.6923 101.1108 0.0000 45646.2206 -124773.9584 262.3295 -170420.1790 -124456.2557 263.0181 51.8496 87.2560 751978.1478 -22.9704 -23.0078 PRESSURE: 124920 -29.3033 -38.5555 17.011 -67.7901 54.901 -252.545 -30.3807 -180.543 185.171 GPRESSURE: 124920 -14.5853 89.7191 -43.5267 -10.9202 130.055 -259.664 -138.294 -78.8755 164.266 PRESSAVG: 124920 -22.4686 80.048 -38.5127 64.6377 -5.15606 -118.977 -78.4372 -67.2615 33.6443 GPRESSAVG: 124920 -22.6994 94.2405 -32.6586 67.1735 -4.79689 -114.016 -66.9628 -77.3428 32.6324 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 124920 CPU: 741.382, 0.0057863/step Wall: 741.382, 0.0057863/step, 0.000771507 hours remaining, 244.078125 MB of memory in use. ENERGY: 124920 3559.1725 18574.3155 14772.1379 232.7693 -212028.4469 4209.1495 101.0462 0.0000 45751.7683 -124828.0876 262.9360 -170579.8560 -124509.0898 263.1222 70.2562 93.2451 751644.5534 2.0065 1.7120 PRESSURE: 124960 163.125 253.181 -120.926 233.018 9.20974 26.7061 -182.793 121.064 -79.4525 GPRESSURE: 124960 151.408 137.244 -145.515 187.251 64.5875 49.9183 -84.4754 80.8739 -28.8589 PRESSAVG: 124960 -68.3529 62.7115 -1.86842 38.3048 78.4019 -101.621 -53.2297 -16.5739 -32.6265 GPRESSAVG: 124960 -71.5962 53.0057 -8.76638 28.2627 77.399 -112.626 -60.9316 -7.24782 -29.2644 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 124960 CPU: 741.611, 0.00572301/step Wall: 741.611, 0.00572301/step, 0.000699479 hours remaining, 244.078125 MB of memory in use. ENERGY: 124960 3568.0490 18527.7353 14807.0996 223.6384 -211588.3949 3922.9656 103.3045 0.0000 45627.6038 -124807.9987 262.2225 -170435.6025 -124494.1020 262.4338 30.9606 62.3789 751979.5472 -7.5258 -7.8205 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 125000 WRITING COORDINATES TO RESTART FILE AT STEP 125000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 125000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 125000 423.218 134.037 117.091 133.787 95.0441 -216.41 32.1796 -138.766 238.612 GPRESSURE: 125000 435.337 146.06 170.226 150.866 100.19 -288.299 46.3642 -163.202 314.768 PRESSAVG: 125000 14.003 6.94328 110 -2.61297 33.1362 -80.1206 29.9041 6.39345 5.04225 GPRESSAVG: 125000 22.4582 10.9288 116.335 -1.87525 33.4873 -66.8 29.974 -4.38823 -2.3672 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 125000 CPU: 742.288, 0.016908/step Wall: 742.288, 0.016908/step, 0.00187867 hours remaining, 244.078125 MB of memory in use. ENERGY: 125000 3593.0796 18637.3994 14769.9991 214.0198 -212007.4640 4266.7718 101.4781 0.0000 45640.1717 -124784.5445 262.2947 -170424.7162 -124469.3962 262.4314 252.2914 283.4317 751372.8278 17.3938 17.8594 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 125000 PRESSURE: 125040 91.8185 -79.8895 273.183 -59.8143 174.715 92.1243 153.88 88.5778 2.71384 GPRESSURE: 125040 57.5541 -210.479 289.273 65.606 183.148 110.481 127.632 122.451 101.912 PRESSAVG: 125040 64.7987 12.2357 174.647 22.6613 -57.982 7.93694 69.9683 48.9685 17.1183 GPRESSAVG: 125040 60.5095 13.5037 168.03 27.7065 -60.9469 8.52999 77.1134 57.2452 23.3759 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 125040 CPU: 742.517, 0.00574079/step Wall: 742.517, 0.00574079/step, 0.000574079 hours remaining, 244.078125 MB of memory in use. ENERGY: 125040 3556.3875 18817.0494 14819.6421 205.8369 -211959.3792 4090.3520 112.6375 0.0000 45699.7248 -124657.7489 262.6369 -170357.4737 -124344.8870 262.9155 89.7492 114.2048 753071.2445 7.9783 7.6462 PRESSURE: 125080 172.354 -291.487 239.041 -294.985 -327.505 281.899 120.798 198.672 58.0033 GPRESSURE: 125080 227.536 -173.458 175.375 -117.949 -265.843 253.459 62.2492 178.579 32.5073 PRESSAVG: 125080 117.55 -38.148 121.19 -23.771 -25.0107 77.9392 0.395803 32.1132 -12.9875 GPRESSAVG: 125080 114.39 -36.5425 116.071 -15.8486 -19.2049 76.8179 9.71229 19.2802 -14.3442 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 125080 CPU: 742.745, 0.00569039/step Wall: 742.745, 0.00569039/step, 0.000505813 hours remaining, 244.078125 MB of memory in use. ENERGY: 125080 3597.3453 18642.7196 14829.2301 232.2872 -212008.7021 4154.0188 110.2626 0.0000 45836.3291 -124606.5093 263.4220 -170442.8384 -124294.1490 263.2034 -32.3825 -1.9334 752191.6738 26.5172 26.9471 PRESSURE: 125120 71.3849 10.5613 35.6237 22.0126 -126.279 35.0694 -15.4286 -115.621 -106.874 GPRESSURE: 125120 42.0975 84.1195 36.1743 -196.873 -15.067 76.3137 -97.34 -166.79 -121.311 PRESSAVG: 125120 19.0436 -51.9963 84.9308 -52.8567 -4.68387 161.835 -15.387 36.6359 32.5141 GPRESSAVG: 125120 22.4072 -56.9256 91.8293 -70.0516 -6.92396 166.014 -44.3617 36.2148 30.6201 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 125120 CPU: 742.975, 0.00575394/step Wall: 742.975, 0.00575394/step, 0.000447528 hours remaining, 244.078125 MB of memory in use. ENERGY: 125120 3644.9034 18664.4373 14771.8162 205.0896 -211780.6978 4004.0572 102.1000 0.0000 45815.9545 -124572.3396 263.3049 -170388.2941 -124253.5542 263.7021 -53.9228 -31.4269 752927.2508 15.6246 15.3678 PRESSURE: 125160 212.456 -45.6025 82.1971 -24.7038 -337.216 191.718 111.168 90.7144 -209.468 GPRESSURE: 125160 170.371 12.6102 133.477 -55.1051 -286.093 192.457 183.861 49.0136 -111.6 PRESSAVG: 125160 -14.3747 8.87992 71.2796 25.2397 -28.0592 88.3773 54.743 -40.7951 -0.589898 GPRESSAVG: 125160 -12.7443 14.8307 75.5197 28.3618 -25.6638 82.1152 72.9361 -32.753 -2.81741 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 125160 CPU: 743.207, 0.0057858/step Wall: 743.207, 0.00578579/step, 0.00038572 hours remaining, 244.078125 MB of memory in use. ENERGY: 125160 3633.4016 18696.0931 14835.4559 210.8101 -211810.7526 4024.2497 101.9327 0.0000 45770.8069 -124538.0026 263.0455 -170308.8096 -124206.7263 263.9613 -111.4093 -75.7741 752601.6763 -14.3412 -13.7418 PRESSURE: 125200 -135.923 30.7473 -173.284 50.8294 152.211 -157.521 -79.8831 -195.733 185.435 GPRESSURE: 125200 -84.3026 -138.532 -244.093 -44.2079 164.294 -183.22 -129.355 -29.5729 196.722 PRESSAVG: 125200 1.74229 24.1261 -12.0512 41.488 65.9249 171.196 60.3718 104.682 -15.3113 GPRESSAVG: 125200 -0.515029 14.546 -19.5895 44.6773 61.0206 163.79 59.8106 105.131 -10.307 TIMING: 125200 CPU: 743.438, 0.00577968/step Wall: 743.438, 0.00577968/step, 0.000321093 hours remaining, 244.078125 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: 125200 3526.1311 18620.4642 14802.4911 216.8725 -211588.4473 3820.6313 105.7067 0.0000 46002.1573 -124493.9931 264.3750 -170496.1504 -124170.5933 264.1675 67.2412 92.2377 753340.6636 17.4520 16.7328 PRESSURE: 125240 -71.2781 139.582 -194.004 136.972 -99.5464 306.67 -110.895 293.317 -182.767 GPRESSURE: 125240 -47.9037 214.002 -204.126 211.892 -41.6168 273.662 -117.017 167.719 -165.539 PRESSAVG: 125240 5.99087 -33.6892 -62.2948 -17.9005 -3.87602 74.5106 27.0975 53.6386 1.8961 GPRESSAVG: 125240 5.83327 -35.4698 -55.7183 -9.64002 1.05173 79.0866 33.8581 50.1912 -1.9389 TIMING: 125240 CPU: 743.667, 0.00573867/step Wall: 743.667, 0.00573867/step, 0.000255052 hours remaining, 244.078125 MB of memory in use. ENERGY: 125240 3558.9694 18617.0226 14785.1512 221.4303 -211769.2335 3980.7904 108.9496 0.0000 46086.0097 -124410.9102 264.8569 -170496.9199 -124082.7284 263.9014 -117.8640 -85.0199 752730.6829 1.3370 1.6487 PRESSURE: 125280 40.9813 20.446 -300.84 -26.4753 128.282 -17.6353 -266.938 -85.3689 -176.739 GPRESSURE: 125280 48.6632 -24.179 -237.309 -53.1166 131.991 23.9408 -287.446 -113.725 -111.615 PRESSAVG: 125280 -21.7939 76.6236 -96.4949 50.5981 38.6951 27.4107 -35.1906 -16.5805 -21.7674 GPRESSAVG: 125280 -23.131 76.6786 -103.949 47.0644 33.313 33.3547 -41.7273 -19.4675 -15.8033 TIMING: 125280 CPU: 743.897, 0.00573153/step Wall: 743.897, 0.00573153/step, 0.000191051 hours remaining, 244.078125 MB of memory in use. ENERGY: 125280 3640.6535 18622.7392 14841.6510 220.2674 -211797.7480 4023.8645 110.2525 0.0000 45925.8235 -124412.4965 263.9363 -170338.3200 -124082.0717 263.7842 -2.4920 23.0130 752650.4236 -1.6221 -1.8738 PRESSURE: 125320 -45.6097 88.1146 20.2774 -17.4797 -301.029 -68.9947 64.3818 -167.544 406.261 GPRESSURE: 125320 6.76296 107.05 -36.9326 36.316 -278.627 -26.9627 178.295 -175.84 428.622 PRESSAVG: 125320 -0.466384 -28.3793 -50.0483 -108.206 -75.2603 74.9616 -11.6541 -17.0955 78.7806 GPRESSAVG: 125320 -0.44956 -24.968 -47.6209 -111.566 -68.0355 78.9279 -16.8506 -19.8446 72.0047 TIMING: 125320 CPU: 744.125, 0.00571209/step Wall: 744.125, 0.00571209/step, 0.000126935 hours remaining, 244.078125 MB of memory in use. ENERGY: 125320 3601.2280 18597.1144 14860.1877 222.7440 -211935.8359 4274.1861 116.6199 0.0000 45869.8532 -124393.9027 263.6147 -170263.7558 -124072.9980 263.7590 19.8741 52.2526 752769.3501 1.0180 1.1732 PRESSURE: 125360 189.747 -17.7282 145.227 -91.3237 70.1912 25.5333 107.631 35.4368 -142.826 GPRESSURE: 125360 189.258 24.2361 91.2362 -85.2822 149.355 -1.36986 43.735 1.35669 -116.041 PRESSAVG: 125360 10.2584 97.7743 37.5526 -0.289561 14.7667 35.978 46.9492 -16.5346 -48.6245 GPRESSAVG: 125360 9.73982 95.2924 39.6512 -0.0921095 9.8306 28.821 46.1174 -9.48778 -41.9003 TIMING: 125360 CPU: 744.355, 0.00573812/step Wall: 744.355, 0.00573813/step, 6.37569e-05 hours remaining, 244.078125 MB of memory in use. ENERGY: 125360 3558.1667 18729.6818 14841.2066 239.7281 -211630.4635 3999.2892 105.1935 0.0000 45825.7962 -124331.4013 263.3615 -170157.1975 -124011.1469 263.7935 39.0374 74.1906 752287.8664 -7.8665 -7.4433 PRESSURE: 125400 222.358 37.2153 60.9042 -0.0094302 154.944 19.2388 -49.8054 102.315 50.0285 GPRESSURE: 125400 330.64 27.3813 88.5333 -108.125 61.715 -11.4908 -27.226 126.086 106.834 PRESSAVG: 125400 -25.5226 25.9755 46.8077 -28.4355 -92.4706 -1.9249 -30.7991 46.5628 35.3187 GPRESSAVG: 125400 -21.4115 28.6572 51.7705 -29.9881 -95.0266 -3.95644 -26.2806 52.78 32.8247 TIMING: 125400 CPU: 744.581, 0.00566485/step Wall: 744.581, 0.00566485/step, 0 hours remaining, 244.277344 MB of memory in use. ENERGY: 125400 3568.8993 18553.2500 14797.3871 207.4799 -212145.0475 4366.0373 108.5380 0.0000 46084.6083 -124458.8476 264.8489 -170543.4559 -124132.0913 263.7153 142.4437 166.3964 752571.2205 -27.5582 -27.8711 TCL: Setting parameter langevintemp to 268 TCL: Setting parameter langevinpistontemp to 268 TCL: Running for 600 steps PRESSURE: 125400 218.421 38.0528 61.2284 0.827745 150.892 19.7715 -49.4813 102.848 52.7886 GPRESSURE: 125400 331.09 27.1348 88.1018 -108.372 61.4374 -11.1419 -27.6575 126.435 106.666 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 125400 3568.8993 18553.2500 14797.3871 207.4799 -212145.0472 4366.0373 108.5380 0.0000 46083.4360 -124460.0195 264.8421 -170543.4556 -124137.3783 264.8421 140.7005 166.3977 752571.2205 140.7005 166.3977 PRESSURE: 125440 24.242 -50.6057 165.912 -63.7219 -256.37 -215.711 105.069 -95.2921 -197.283 GPRESSURE: 125440 -4.66781 -34.5437 217.98 -70.8724 -180.636 -162.91 11.5087 -67.0394 -126.953 PRESSAVG: 125440 69.686 61.1466 121.373 34.3682 -75.4759 -44.3325 30.921 68.6004 -13.2398 GPRESSAVG: 125440 67.4963 73.2433 114.776 30.9174 -73.3645 -37.1475 31.7536 57.5945 -11.6152 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 125440 CPU: 744.824, 0.00575627/step Wall: 744.824, 0.00575627/step, 0.00089542 hours remaining, 244.277344 MB of memory in use. ENERGY: 125440 3583.7736 18637.0731 14828.9622 219.6968 -211888.6646 4149.6538 111.6260 0.0000 45974.8460 -124383.0331 264.2181 -170357.8791 -124057.2557 264.4782 -143.1369 -104.0856 753597.3445 -6.3433 -5.8278 PRESSURE: 125480 -35.23 -18.1603 -22.6709 -16.8551 286.98 -49.0905 -27.3871 27.8799 -27.9771 GPRESSURE: 125480 61.445 17.7316 -52.0511 -68.2378 229.604 2.7963 -22.3683 -17.4206 15.0616 PRESSAVG: 125480 -24.4886 35.1061 -9.39422 32.2296 1.84967 0.231691 -49.9818 108.375 52.2152 GPRESSAVG: 125480 -20.5032 24.009 -6.68049 36.5953 2.60293 0.666471 -58.6213 114.463 47.5808 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 125480 CPU: 745.054, 0.00574836/step Wall: 745.054, 0.00574836/step, 0.000830319 hours remaining, 244.277344 MB of memory in use. ENERGY: 125480 3516.6136 18714.0441 14826.1473 217.9881 -211698.5444 3967.2153 104.8074 0.0000 45963.1598 -124388.5688 264.1509 -170351.7287 -124064.6206 264.2520 74.5908 102.0369 753736.2530 9.8587 9.8935 PRESSURE: 125520 -46.9477 -19.7028 -172.501 -52.7184 -106.134 80.0378 -107.062 68.4065 218.654 GPRESSURE: 125520 0.737962 -71.0841 -123.256 52.4908 -116.816 55.2933 -12.4515 52.7145 281.043 PRESSAVG: 125520 34.8413 12.6244 -25.8038 3.25064 -79.3715 -47.738 8.99705 -23.5289 -57.7276 GPRESSAVG: 125520 35.7609 9.09666 -26.3644 2.48687 -82.6263 -54.2248 18.418 -18.0564 -55.8252 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 125520 CPU: 745.283, 0.00573974/step Wall: 745.283, 0.00573974/step, 0.000765299 hours remaining, 244.277344 MB of memory in use. ENERGY: 125520 3580.9577 18642.4290 14785.9687 227.5756 -211615.2455 4133.8828 100.7530 0.0000 45757.9914 -124385.6875 262.9718 -170143.6789 -124077.7994 264.0452 21.8574 54.9883 754468.2543 -34.0859 -34.2302 PRESSURE: 125560 -45.4309 133.112 -0.728568 80.7656 273.943 -166.642 95.9817 -253.129 331.88 GPRESSURE: 125560 63.0532 97.7136 -49.6365 84.0635 241.437 -176.205 148.656 -264.212 322.645 PRESSAVG: 125560 -32.8719 34.9971 -59.1988 -9.97804 9.33483 1.0852 24.8052 -51.0046 -53.241 GPRESSAVG: 125560 -36.2232 36.4589 -62.464 -5.85087 15.982 5.65084 19.1907 -63.185 -57.0376 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 125560 CPU: 745.512, 0.00572128/step Wall: 745.512, 0.00572128/step, 0.000699268 hours remaining, 244.277344 MB of memory in use. ENERGY: 125560 3604.6842 18662.3950 14816.0146 208.2272 -212043.0341 4231.3808 104.6265 0.0000 46098.8256 -124316.8801 264.9306 -170415.7056 -123990.8519 263.9333 186.7973 209.0451 753580.7981 -25.5927 -25.7596 PRESSURE: 125600 -130.578 -10.5551 71.659 -38.1438 288.865 237.102 135.129 152.686 263.739 GPRESSURE: 125600 -73.9453 -23.1244 82.3585 -83.1139 257.438 275.696 93.6318 57.4174 348.168 PRESSAVG: 125600 -91.4092 26.5078 -70.1512 -25.5745 62.6674 46.5206 19.1486 -34.1266 31.434 GPRESSAVG: 125600 -87.5845 40.9231 -75.4685 -30.8415 55.8885 47.2031 34.6075 -35.7805 35.7771 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 125600 CPU: 745.742, 0.00574024/step Wall: 745.742, 0.00574024/step, 0.000637805 hours remaining, 244.277344 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: 125600 3589.3209 18713.7054 14800.8481 208.8308 -211771.2161 4041.2186 105.0046 0.0000 46008.8491 -124303.4385 264.4135 -170312.2876 -123993.5063 264.1538 140.6753 177.2203 754081.1459 0.8974 1.3603 PRESSURE: 125640 -108.132 -23.0521 68.8855 -22.375 73.9414 -128.214 27.9026 -146.882 -276.203 GPRESSURE: 125640 -48.4471 -59.5355 135.968 -12.6917 82.1947 -115.222 -44.3503 -199.392 -256.297 PRESSAVG: 125640 -111.624 -68.1206 139.248 -78.9083 218.47 2.41788 147.018 -50.0767 30.2956 GPRESSAVG: 125640 -112.923 -85.272 160.738 -82.8617 221.474 6.73002 129.469 -49.5245 28.492 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 125640 CPU: 745.972, 0.00575536/step Wall: 745.972, 0.00575536/step, 0.000575536 hours remaining, 244.277344 MB of memory in use. ENERGY: 125640 3568.8723 18613.9367 14844.3605 220.5766 -211399.0498 3870.6135 108.0548 0.0000 45855.7113 -124316.9241 263.5334 -170172.6354 -123990.7137 263.8435 -103.4647 -74.1831 754269.5096 45.7138 45.6810 PRESSURE: 125680 -71.5183 -121.061 122.189 -56.5198 -124.753 141.46 35.4863 140.291 -27.5125 GPRESSURE: 125680 -115.287 -211.129 73.5368 65.6258 -46.7023 54.3357 -39.9299 181.493 37.606 PRESSAVG: 125680 -133.243 -68.9778 22.0293 -34.7161 5.08013 62.4297 -49.7794 70.7727 -21.2715 GPRESSAVG: 125680 -134.479 -62.091 14.7631 -28.8857 12.1074 51.8537 -44.0594 76.6734 -27.6222 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 125680 CPU: 746.202, 0.00573812/step Wall: 746.202, 0.00573812/step, 0.000510056 hours remaining, 244.238281 MB of memory in use. ENERGY: 125680 3609.6482 18585.3170 14843.4147 217.5771 -211630.5853 3932.7348 111.7685 0.0000 46026.0075 -124304.1176 264.5121 -170330.1251 -123981.3894 263.8294 -74.5946 -41.4611 754436.0851 -49.8115 -49.9979 PRESSURE: 125720 233.127 -163.717 -67.1653 -69.0176 -291.658 -6.67277 -82.7785 -61.3493 23.728 GPRESSURE: 125720 259.547 -7.93188 -71.3531 -57.7763 -192.401 -38.7224 -160.433 -105.646 -26.9087 PRESSAVG: 125720 -70.9026 -9.96622 -14.8129 73.4215 107.8 66.884 -74.1655 30.3183 31.3237 GPRESSAVG: 125720 -73.0347 -6.25977 -21.7013 69.5505 102.527 69.6027 -74.5435 31.7662 37.7308 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 125720 CPU: 746.432, 0.00577102/step Wall: 746.432, 0.00577101/step, 0.000448856 hours remaining, 244.199219 MB of memory in use. ENERGY: 125720 3694.8380 18652.7967 14794.9082 227.7373 -211464.1622 3797.7340 116.5432 0.0000 45949.2455 -124230.3592 264.0709 -170179.6048 -123914.8127 264.3881 -11.6010 13.4124 753186.5990 22.7405 22.4076 PRESSURE: 125760 -235.676 107.871 -223.226 189.913 -80.5783 60.7402 -183.354 -1.23867 205.096 GPRESSURE: 125760 -196.419 91.9402 -151.347 172.131 -107.626 36.1496 -119.47 49.9171 292.067 PRESSAVG: 125760 -50.7827 -75.5605 6.27988 15.6898 46.869 32.9079 22.5987 -26.4193 6.39534 GPRESSAVG: 125760 -50.6916 -79.0591 -4.32373 25.8413 43.754 29.4097 29.5063 -17.5351 10.5521 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 125760 CPU: 746.662, 0.00574014/step Wall: 746.662, 0.00574015/step, 0.000382677 hours remaining, 244.199219 MB of memory in use. ENERGY: 125760 3571.1282 18625.6080 14785.6617 227.0843 -210982.0281 3588.3879 113.6811 0.0000 45857.5884 -124212.8887 263.5442 -170070.4770 -123879.9211 264.0495 -37.0528 -3.9928 753718.5193 0.8272 1.2048 PRESSURE: 125800 -267.717 -67.4728 97.4033 -30.1378 -497.411 89.9447 148.736 40.4243 -141.206 GPRESSURE: 125800 -233.76 2.8241 126.997 10.6921 -442.002 139.561 94.0914 -57.508 -148.092 PRESSAVG: 125800 45.724 23.9708 -33.6482 80.9805 -60.4657 30.9222 17.7161 -32.3552 17.3942 GPRESSAVG: 125800 49.1468 30.3537 -21.2582 73.3506 -61.718 37.3056 3.16046 -46.5586 16.0408 TIMING: 125800 CPU: 746.891, 0.005714/step Wall: 746.891, 0.005714/step, 0.000317445 hours remaining, 244.199219 MB of memory in use. ENERGY: 125800 3600.2631 18821.7491 14801.3257 205.8437 -211498.0963 3938.3040 115.6528 0.0000 45939.1711 -124075.7868 264.0130 -170014.9579 -123759.8531 264.2625 -302.1113 -274.6181 753300.3835 0.8842 1.1566 PRESSURE: 125840 -403.47 98.9343 -115.096 128.238 -161.872 -26.7623 -93.8402 -25.6682 -263.444 GPRESSURE: 125840 -332.032 135.919 -108.124 55.1138 -169.234 -54.6294 -103.753 -138.253 -225.235 PRESSAVG: 125840 11.507 27.6368 -35.4568 60.7519 -1.39096 20.19 6.86456 -5.16166 -9.36656 GPRESSAVG: 125840 15.674 24.4697 -38.0483 51.7652 0.0429798 16.5996 10.5705 -2.80984 -16.4047 TIMING: 125840 CPU: 747.12, 0.00572948/step Wall: 747.12, 0.00572948/step, 0.000254643 hours remaining, 244.199219 MB of memory in use. ENERGY: 125840 3618.8804 18782.8215 14783.2892 215.1742 -211211.7719 3656.2289 108.3405 0.0000 45986.7323 -124060.3048 264.2864 -170047.0371 -123747.7497 264.7479 -276.2619 -242.1672 753560.6321 0.2498 -0.2292 PRESSURE: 125880 -16.1233 -49.9922 -1.55414 -14.4053 -79.3037 2.67198 0.0195844 47.3651 94.6316 GPRESSURE: 125880 41.9928 -91.7316 -118.917 -14.373 31.7505 55.6884 -67.9217 85.1059 17.5526 PRESSAVG: 125880 65.867 -35.0667 29.7475 -8.20581 40.5054 -66.982 34.826 -33.8276 39.8832 GPRESSAVG: 125880 59.9604 -35.1919 24.9086 -8.42967 44.025 -68.4506 41.5637 -37.8476 41.1796 TIMING: 125880 CPU: 747.349, 0.00573702/step Wall: 747.349, 0.00573702/step, 0.000191234 hours remaining, 244.199219 MB of memory in use. ENERGY: 125880 3651.9881 18594.8816 14855.3134 223.3519 -211398.8597 3990.0303 108.0184 0.0000 46026.3583 -123948.9177 264.5141 -169975.2760 -123622.6475 264.2749 -0.2651 30.4320 753466.8369 48.7519 48.3883 PRESSURE: 125920 -371.139 -169.493 -262.074 -142.119 116.977 -4.25886 -208.105 51.3285 288.559 GPRESSURE: 125920 -282.462 -182.544 -240.628 -159.432 132.099 -41.2066 -27.7778 121.299 285.364 PRESSAVG: 125920 -3.62361 -15.1827 -194.146 17.1731 18.9255 -69.1622 -161.597 -16.3248 -29.4716 GPRESSAVG: 125920 -1.31963 -17.5152 -188.32 40.3193 16.7003 -66.4538 -154.139 -0.743132 -29.3633 TIMING: 125920 CPU: 747.578, 0.00572471/step Wall: 747.578, 0.0057247/step, 0.000127216 hours remaining, 244.199219 MB of memory in use. ENERGY: 125920 3622.1897 18817.7175 14758.4220 212.7330 -211489.8956 4018.1276 105.5845 0.0000 46091.1785 -123863.9427 264.8866 -169955.1213 -123539.3338 264.9114 11.4655 45.0003 753905.1428 -4.7232 -4.6609 PRESSURE: 125960 -78.0892 76.7504 262.574 87.0168 -154.704 65.5954 305.247 94.0207 108.615 GPRESSURE: 125960 -59.1373 87.3734 156.87 49.3461 -41.3356 49.1734 231.401 -29.5548 80.1643 PRESSAVG: 125960 -28.4162 63.7984 -88.2853 75.6131 -59.2549 -28.2889 -34.0096 18.9335 2.85365 GPRESSAVG: 125960 -32.6405 62.145 -90.2164 60.1483 -54.432 -36.2657 -41.4206 3.17399 3.27803 TIMING: 125960 CPU: 747.807, 0.00572755/step Wall: 747.807, 0.00572755/step, 6.36394e-05 hours remaining, 244.199219 MB of memory in use. ENERGY: 125960 3494.8154 18748.6520 14748.7811 219.6062 -211268.5151 3756.4909 113.7701 0.0000 46303.1152 -123883.2841 266.1046 -170186.3993 -123553.4020 264.9768 -41.3926 -6.7696 753791.2148 -28.2725 -27.9315 PRESSURE: 126000 -312.579 -134.863 -131.14 -102.545 56.0005 -221.132 -189.142 -213.789 421.572 GPRESSURE: 126000 -294.784 -128.562 -83.0335 -149.163 103.701 -247.854 -193.527 -185.15 433.279 PRESSAVG: 126000 -93.8037 -104.507 -17.3318 -78.8141 121.509 -76.5464 -31.6412 -55.9673 -57.08 GPRESSAVG: 126000 -86.8957 -103.76 -13.1853 -80.9319 108.475 -65.2464 -32.0357 -52.5335 -50.4892 TIMING: 126000 CPU: 748.037, 0.00574631/step Wall: 748.037, 0.00574632/step, 0 hours remaining, 244.199219 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: 126000 3631.8653 18671.2408 14814.8991 223.5282 -211410.4692 3908.3805 108.2449 0.0000 46151.1249 -123901.1855 265.2311 -170052.3104 -123570.7184 265.2923 54.9980 80.7321 753558.5735 -9.7916 -9.6367 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 126000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 126000 WRITING COORDINATES TO RESTART FILE AT STEP 126000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 126000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 269 TCL: Setting parameter langevinpistontemp to 269 TCL: Running for 600 steps PRESSURE: 126000 -310.894 -135.179 -135.132 -102.861 54.5267 -219.527 -193.135 -212.185 422.847 GPRESSURE: 126000 -294.236 -128.299 -83.0959 -148.9 103.877 -247.463 -193.589 -184.759 434.065 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 126000 3631.8653 18671.2408 14814.8991 223.5282 -211410.4684 3908.3805 108.2449 0.0000 46149.9608 -123902.3488 265.2245 -170052.3096 -123581.5220 265.2245 55.4930 81.2353 753558.5735 55.4930 81.2353 PRESSURE: 126040 -174.197 81.6511 70.9792 112.954 -24.3021 101.513 -41.2023 69.8171 -635.866 GPRESSURE: 126040 -198.16 36.0018 -6.76002 42.993 49.3156 88.464 -0.811359 40.6808 -602.115 PRESSAVG: 126040 -75.4573 -54.9593 59.7612 -23.3109 89.1818 -30.2281 -22.9007 -44.4776 106.359 GPRESSAVG: 126040 -82.6251 -49.9582 54.9477 -22.4488 101.763 -32.5072 -23.3651 -48.1261 100.659 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126040 CPU: 748.309, 0.00577918/step Wall: 748.309, 0.00577918/step, 0.000898984 hours remaining, 244.199219 MB of memory in use. ENERGY: 126040 3567.8530 18780.7044 14838.5602 225.3100 -211599.1463 4006.9114 112.2215 0.0000 46158.7336 -123908.8522 265.2749 -170067.5858 -123590.2734 265.1664 -278.1216 -250.3199 753170.9075 40.0278 39.9320 PRESSURE: 126080 -35.1485 12.1705 41.9448 20.5009 -42.2401 42.4775 -103.622 -7.70483 -26.5796 GPRESSURE: 126080 26.8572 -11.2363 79.471 71.2767 -24.4194 62.9942 -112.922 -74.363 -18.8496 PRESSAVG: 126080 -82.4185 -36.904 80.4093 -18.9157 87.9548 87.6808 -52.0105 49.72 -60.8678 GPRESSAVG: 126080 -77.7175 -38.1286 82.2585 -12.8183 82.2376 87.2144 -53.7756 62.0564 -58.5921 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126080 CPU: 748.542, 0.00581138/step Wall: 748.542, 0.00581138/step, 0.000839421 hours remaining, 244.199219 MB of memory in use. ENERGY: 126080 3526.2132 18799.1736 14812.5713 215.4353 -211724.8469 4243.3641 109.3708 0.0000 46097.2283 -123921.4904 264.9214 -170018.7186 -123605.2914 264.9860 -34.6561 -5.4706 753082.1094 -18.4439 -18.0240 PRESSURE: 126120 177.993 72.2417 67.1832 92.0005 340.406 34.1463 -5.84112 -12.0015 26.8552 GPRESSURE: 126120 155.257 67.3674 -71.1291 44.9911 360.088 14.0366 -87.4758 35.1638 104.339 PRESSAVG: 126120 -17.2091 23.9759 8.71615 43.5707 57.9452 82.8494 -111.851 17.1032 60.5383 GPRESSAVG: 126120 -22.9571 18.2322 9.78286 50.1176 62.5165 83.4272 -112.611 11.7198 60.4643 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126120 CPU: 748.773, 0.00578646/step Wall: 748.773, 0.00578646/step, 0.000771527 hours remaining, 244.199219 MB of memory in use. ENERGY: 126120 3621.2369 18760.8803 14816.4509 208.6129 -211745.5252 4339.4415 110.1619 0.0000 46021.1595 -123867.5814 264.4842 -169888.7409 -123541.3574 265.0824 181.7514 206.5613 753775.1858 33.7582 33.3412 PRESSURE: 126160 -231.169 139.514 -243.1 154.165 307.371 66.271 -230.171 72.4392 615.113 GPRESSURE: 126160 -164.557 86.1443 -239.6 89.7389 340.726 22.4957 -80.2263 43.5706 591.155 PRESSAVG: 126160 -99.2398 71.1429 -76.2893 78.0735 76.2708 4.13321 -92.1836 -5.14084 38.7656 GPRESSAVG: 126160 -88.9063 63.5689 -76.0888 62.3946 71.2537 3.30625 -89.3606 -18.5644 34.727 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126160 CPU: 749.003, 0.0057587/step Wall: 749.003, 0.00575871/step, 0.000703842 hours remaining, 244.199219 MB of memory in use. ENERGY: 126160 3608.1999 18625.8551 14789.7454 212.9234 -211595.5796 4134.0634 106.9500 0.0000 46240.3064 -123877.5361 265.7437 -170117.8425 -123556.2884 265.2947 230.4384 255.7747 753997.0491 5.2655 5.6914 PRESSURE: 126200 281.824 40.1454 54.3873 64.9519 -28.0725 -153.554 84.1082 -124.1 93.5605 GPRESSURE: 126200 213.23 -45.2415 16.7867 18.5374 43.1976 -97.2736 37.6398 -133.548 169.998 PRESSAVG: 126200 -2.4026 -20.8948 -32.0921 -4.2075 83.1817 0.143094 -5.23256 13.1585 -11.0142 GPRESSAVG: 126200 -11.1101 -8.60714 -35.2188 12.0943 84.7482 1.50717 -9.70749 24.1852 -5.33006 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126200 CPU: 749.234, 0.00576933/step Wall: 749.234, 0.00576933/step, 0.000641037 hours remaining, 244.199219 MB of memory in use. ENERGY: 126200 3604.0142 18737.7659 14760.4939 210.8505 -211349.7303 4056.7077 104.0611 0.0000 46002.0299 -123873.8072 264.3743 -169875.8371 -123551.8098 264.6942 115.7705 142.1421 753921.8614 23.2550 22.7694 PRESSURE: 126240 -19.6786 282.77 72.4511 304.009 -28.2834 -48.4314 146.64 13.0851 -438.434 GPRESSURE: 126240 25.1947 345.314 71.6394 254.162 -21.8771 -97.6096 58.9994 69.2243 -393.587 PRESSAVG: 126240 66.7839 125.968 -53.2473 157.675 -79.4942 -123.007 -8.49997 -55.775 -38.8062 GPRESSAVG: 126240 73.2773 122.264 -51.7146 148.56 -83.5071 -126.908 -7.18056 -54.8642 -39.5236 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126240 CPU: 749.465, 0.00577645/step Wall: 749.465, 0.00577645/step, 0.000577645 hours remaining, 244.199219 MB of memory in use. ENERGY: 126240 3554.9832 18697.6227 14797.6450 221.3760 -211227.1298 3851.0914 108.7668 0.0000 46169.2503 -123826.3943 265.3353 -169995.6446 -123501.4078 265.0274 -162.1319 -130.0897 754202.6829 -17.1722 -16.5844 PRESSURE: 126280 93.8812 72.4011 -282.741 58.9927 -38.5846 -197.331 -193.842 -192.235 -166.004 GPRESSURE: 126280 17.2934 50.0164 -256.479 33.7626 8.86938 -126.616 -99.7608 -94.2097 -66.1552 PRESSAVG: 126280 -65.3639 20.3872 -8.30509 23.8184 -32.1685 -96.3948 82.7983 -65.1745 -26.0196 GPRESSAVG: 126280 -71.0506 26.0532 -5.9313 22.2732 -27.6493 -92.8119 81.8311 -72.2599 -27.3633 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126280 CPU: 749.697, 0.00579494/step Wall: 749.697, 0.00579493/step, 0.000515105 hours remaining, 244.199219 MB of memory in use. ENERGY: 126280 3529.8748 18733.7497 14782.8145 220.1189 -211345.0400 4112.3852 106.5648 0.0000 46072.2482 -123787.2839 264.7778 -169859.5321 -123475.7579 265.1208 -36.9025 -13.3308 754123.9772 -41.1840 -42.0210 PRESSURE: 126320 -469.253 36.968 -90.4628 -14.448 -224.366 206.958 -82.0836 159.69 -196.317 GPRESSURE: 126320 -357.782 46.0343 -68.3161 1.55223 -282.686 153.068 -103.723 80.6763 -160.333 PRESSAVG: 126320 0.208052 37.8346 -136.898 6.07202 106.326 39.8364 -77.8558 17.045 77.4518 GPRESSAVG: 126320 13.4459 32.2623 -137.725 8.18278 95.5311 39.9121 -84.091 21.5506 75.6651 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126320 CPU: 749.929, 0.00579076/step Wall: 749.929, 0.00579077/step, 0.000450393 hours remaining, 244.199219 MB of memory in use. ENERGY: 126320 3593.1768 18644.5054 14827.5319 215.2604 -211039.5825 3751.9888 103.8226 0.0000 46105.9486 -123797.3481 264.9715 -169903.2966 -123461.4338 264.8733 -296.6452 -266.9337 754669.1765 61.3287 61.5474 PRESSURE: 126360 289.511 -129.245 54.7486 -202.675 -2.17893 -136.042 7.36858 -201.631 -106.149 GPRESSURE: 126360 254.025 -20.9254 81.6026 -283.266 55.1935 -189.352 46.8442 -143.473 -49.7128 PRESSAVG: 126360 18.5277 -42.1773 -59.0918 -112.093 23.5886 44.0883 -71.9513 -28.171 24.2976 GPRESSAVG: 126360 0.324561 -33.7082 -58.6262 -115.96 40.7044 36.0221 -60.8242 -21.5242 26.042 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126360 CPU: 750.159, 0.00575137/step Wall: 750.159, 0.00575137/step, 0.000383424 hours remaining, 244.199219 MB of memory in use. ENERGY: 126360 3652.5702 18779.7470 14847.0189 223.3117 -211485.4256 3939.2056 113.8389 0.0000 46131.1711 -123798.5622 265.1165 -169929.7333 -123474.8124 264.7137 60.3943 86.5019 753780.0665 22.1380 22.3570 PRESSURE: 126400 -92.4606 144.537 -15.1743 105.548 -444.848 243.502 -133.676 168.637 -60.2872 GPRESSURE: 126400 -32.3912 229.437 45.3792 103.451 -414.682 290.86 -312.79 229.15 -64.8318 PRESSAVG: 126400 96.7764 37.6997 31.4999 -19.283 -73.5319 102.796 -64.3651 38.4256 24.1771 GPRESSAVG: 126400 107.515 38.0309 35.86 -18.2152 -84.1815 109.558 -74.0089 27.5354 21.9926 TIMING: 126400 CPU: 750.39, 0.00577434/step Wall: 750.39, 0.00577434/step, 0.000320797 hours remaining, 244.417969 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: 126400 3553.3128 18632.3382 14840.0857 229.2381 -210950.3393 3667.1971 101.3237 0.0000 46178.5704 -123748.2732 265.3889 -169926.8436 -123422.7685 264.9313 -199.1984 -170.6350 753553.5488 15.8072 15.1085 PRESSURE: 126440 231.534 178.696 -137.586 168.202 -145.739 208.963 -220.833 157.173 -305.402 GPRESSURE: 126440 134.766 60.6058 -103.049 166.978 -43.3025 252.302 -122.535 90.5891 -225.216 PRESSAVG: 126440 44.7613 110.719 -51.8898 78.8141 -113.061 9.99916 -151.221 -53.3595 -46.965 GPRESSAVG: 126440 42.0197 103.295 -61.3659 88.7415 -114.37 7.72762 -142.542 -46.3814 -42.2161 TIMING: 126440 CPU: 750.621, 0.00576989/step Wall: 750.621, 0.00576989/step, 0.000256439 hours remaining, 244.417969 MB of memory in use. ENERGY: 126440 3575.7454 18750.0980 14835.2913 213.4054 -211157.5986 3962.1370 103.3308 0.0000 45907.6542 -123809.9364 263.8319 -169717.5906 -123492.9581 264.5014 -73.2021 -44.5840 753065.6863 -38.4215 -38.1886 PRESSURE: 126480 -246.009 139.567 58.6319 175.186 -17.7078 280.719 -16.9327 225.863 -109.454 GPRESSURE: 126480 -150.213 195.488 -17.6706 160.808 -93.2407 218.209 -14.686 170.724 -55.662 PRESSAVG: 126480 50.2125 77.3636 137.685 96.4854 -23.5177 136.544 61.1223 82.3953 61.6439 GPRESSAVG: 126480 49.5333 69.8571 145.076 99.7031 -19.7004 138.018 51.3312 79.6173 57.2961 TIMING: 126480 CPU: 750.852, 0.00577757/step Wall: 750.852, 0.00577758/step, 0.000192586 hours remaining, 244.417969 MB of memory in use. ENERGY: 126480 3596.1763 18828.0548 14838.5526 217.1537 -211237.3081 3929.8793 113.0395 0.0000 45851.7714 -123862.6805 263.5108 -169714.4519 -123540.3671 264.6984 -124.3903 -99.7051 752502.5868 29.4462 29.0430 PRESSURE: 126520 284.07 -98.16 0.146679 -44.2351 206.407 -52.8068 -78.3642 -103.444 -300.119 GPRESSURE: 126520 192.087 -204.239 43.417 -56.3018 339.028 -25.8796 -72.3662 -41.7049 -231.97 PRESSAVG: 126520 -12.7915 84.1111 122.68 128.942 72.4256 -1.26957 41.4962 -68.9281 20.4971 GPRESSAVG: 126520 -10.0048 84.6678 119.689 119.376 76.0742 -4.10632 46.7476 -63.498 15.1656 TIMING: 126520 CPU: 751.082, 0.005764/step Wall: 751.082, 0.005764/step, 0.000128089 hours remaining, 244.417969 MB of memory in use. ENERGY: 126520 3592.2361 18656.6818 14821.0091 214.6398 -211465.2928 4072.3135 106.3321 0.0000 46190.8580 -123811.2225 265.4595 -170002.0805 -123490.0443 264.4768 63.4527 99.7149 751745.1303 26.7104 27.0783 PRESSURE: 126560 81.3237 256.969 99.4735 314.822 242.742 131.549 91.6188 67.5094 227.55 GPRESSURE: 126560 163.239 150.58 125.825 274.607 179.82 105.485 30.0748 143.468 293.578 PRESSAVG: 126560 59.0483 30.0351 96.0269 91.1135 -92.1829 10.2183 57.2678 -54.2425 -47.6115 GPRESSAVG: 126560 53.4984 36.6468 93.1937 87.3255 -95.0205 11.457 60.0204 -58.2529 -39.62 TIMING: 126560 CPU: 751.313, 0.00576184/step Wall: 751.313, 0.00576184/step, 6.40204e-05 hours remaining, 244.417969 MB of memory in use. ENERGY: 126560 3597.0052 18603.4555 14817.2352 217.4313 -211118.8414 3867.4758 103.5509 0.0000 46121.2919 -123791.3956 265.0597 -169912.6875 -123469.2995 264.8054 183.8720 212.2124 752534.1387 -26.9153 -27.0474 PRESSURE: 126600 -166.497 309.584 -239.925 356.323 89.3446 -153.002 -199.021 -192.036 -162.997 GPRESSURE: 126600 -170.702 311.472 -206.219 366.211 184.62 -229.522 -138.794 -24.1185 -158.867 PRESSAVG: 126600 59.1576 50.887 -27.8698 103.959 -39.9233 -69.2441 -12.9205 -124.2 59.0927 GPRESSAVG: 126600 64.5542 53.6082 -24.4726 106.359 -46.5056 -68.325 -16.679 -120.36 61.0164 TIMING: 126600 CPU: 751.542, 0.00572123/step Wall: 751.542, 0.00572123/step, 0 hours remaining, 244.417969 MB of memory in use. ENERGY: 126600 3623.1282 18452.6813 14858.2727 218.7968 -210843.4566 3614.5880 107.2593 0.0000 46193.6250 -123775.1053 265.4754 -169968.7302 -123447.2013 264.7529 -80.0498 -48.3163 753118.3213 26.1090 26.3550 TCL: Setting parameter langevintemp to 270 TCL: Setting parameter langevinpistontemp to 270 TCL: Running for 600 steps PRESSURE: 126600 -166.671 310.329 -241.237 357.068 87.4604 -155.39 -200.333 -194.424 -160.33 GPRESSURE: 126600 -171.039 311.398 -206.068 366.138 184.699 -229.468 -138.643 -24.0647 -158.159 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 126600 3623.1282 18452.6813 14858.2727 218.7968 -210843.4570 3614.5881 107.2593 0.0000 46192.4534 -123776.2772 265.4687 -169968.7306 -123450.2795 265.4687 -79.8470 -48.1664 753118.3213 -79.8470 -48.1664 PRESSURE: 126640 -51.1041 199.781 321.486 197.362 46.5582 55.8779 376.214 85.157 85.5085 GPRESSURE: 126640 -67.8112 -10.9418 372.997 211.607 84.8895 14.6284 373.84 114.752 151.433 PRESSAVG: 126640 -10.8658 117.713 -81.8097 141.536 -8.50681 -28.6417 -30.0854 -44.3932 -29.6845 GPRESSAVG: 126640 -10.7797 119.482 -91.6636 136.035 -2.13499 -27.2965 -22.8848 -47.2122 -35.5308 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126640 CPU: 751.784, 0.00572827/step Wall: 751.784, 0.00572826/step, 0.000891063 hours remaining, 244.417969 MB of memory in use. ENERGY: 126640 3512.0961 18684.8928 14873.8148 236.7630 -210795.6864 3735.0402 112.4525 0.0000 45913.0815 -123727.5456 263.8631 -169640.6271 -123407.9286 264.5840 26.9875 56.1704 753675.2937 -16.3524 -16.1485 PRESSURE: 126680 235.272 -87.3948 -290.258 -104.342 38.7856 70.365 -292.122 120.604 -355.323 GPRESSURE: 126680 254.882 -46.0327 -205.711 -44.4333 70.0524 53.6073 -323.916 57.5753 -300.47 PRESSAVG: 126680 -34.8609 -27.4486 -53.394 -40.9153 -51.0061 -65.0686 -12.1503 -19.5074 -22.6193 GPRESSAVG: 126680 -36.6805 -34.3401 -39.4046 -34.7135 -50.949 -68.5398 -20.4381 -18.0394 -20.8378 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126680 CPU: 752.014, 0.00574692/step Wall: 752.014, 0.00574693/step, 0.000830112 hours remaining, 244.417969 MB of memory in use. ENERGY: 126680 3543.4829 18704.9739 14885.3036 210.4101 -210882.2686 3815.2301 110.9072 0.0000 45995.0612 -123616.8996 264.3342 -169611.9608 -123305.0957 264.8629 -27.0887 8.1546 753883.1814 -36.1621 -36.1558 PRESSURE: 126720 -0.806236 -26.5963 81.0254 5.94945 -20.8559 61.3369 42.9794 95.2222 322.735 GPRESSURE: 126720 -10.393 -49.713 101.65 -76.913 74.234 -4.81782 10.6788 66.1136 326.507 PRESSAVG: 126720 31.3965 48.9962 19.861 56.1991 18.5985 -29.2933 -10.0571 17.7433 72.8994 GPRESSAVG: 126720 28.2968 43.2501 18.3444 54.5946 20.8444 -30.4626 -14.0474 16.1454 73.828 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126720 CPU: 752.243, 0.00574597/step Wall: 752.243, 0.00574597/step, 0.000766129 hours remaining, 244.417969 MB of memory in use. ENERGY: 126720 3509.2647 18802.8589 14840.4992 240.9948 -210749.9722 3668.7466 100.4376 0.0000 46039.1131 -123548.0574 264.5874 -169587.1705 -123223.0156 264.8929 100.3578 130.1159 753781.9739 40.9648 40.9897 PRESSURE: 126760 54.5724 -18.6556 -161.227 61.0613 -172.06 10.355 -189.871 15.5477 128.302 GPRESSURE: 126760 72.0335 -16.0138 -183.035 55.6485 -104.895 -52.0693 -114.93 108.027 131.365 PRESSAVG: 126760 -25.0901 -50.4775 -90.9728 2.58926 5.24599 -78.6853 -123.485 -47.1189 -27.4972 GPRESSAVG: 126760 -24.1036 -48.0222 -95.0831 3.97401 4.00061 -70.6552 -123.194 -49.9083 -30.4421 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126760 CPU: 752.475, 0.00577854/step Wall: 752.475, 0.00577853/step, 0.000706265 hours remaining, 244.378906 MB of memory in use. ENERGY: 126760 3552.1438 18515.5096 14791.8241 205.1719 -210626.5228 3672.5008 103.7183 0.0000 46270.2216 -123515.4327 265.9156 -169785.6542 -123188.6985 265.2645 3.6049 32.8344 753541.5887 -15.7804 -16.8484 PRESSURE: 126800 -131.126 98.6965 83.1108 188.319 -544.068 -99.9832 31.5028 -137.063 -173.282 GPRESSURE: 126800 -128.382 56.5237 163.542 126.964 -487.412 -231.47 -2.88567 -50.9809 -143.157 PRESSAVG: 126800 -12.6524 -123.492 14.1269 -34.1094 79.0385 91.2698 -13.9549 71.3668 83.5704 GPRESSAVG: 126800 -13.6778 -124.203 12.8161 -29.3095 78.6389 89.1416 -10.6296 73.4407 88.0405 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126800 CPU: 752.705, 0.00575012/step Wall: 752.705, 0.00575012/step, 0.000638902 hours remaining, 244.378906 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: 126800 3586.7344 18782.4531 14792.6292 237.0330 -210888.3210 3757.4337 97.8557 0.0000 46121.0031 -123513.1789 265.0580 -169634.1820 -123193.8920 264.9641 -282.8253 -252.9838 753064.8708 49.9855 51.0005 PRESSURE: 126840 -39.5927 -205.847 31.519 -114.998 -235.369 133.768 -52.4997 30.5425 -660.572 GPRESSURE: 126840 -12.8619 -103.539 90.9248 -100.355 -158.255 64.5321 -126.333 -39.0442 -668.269 PRESSAVG: 126840 -22.3349 44.231 142.49 136.698 33.3064 9.99913 71.5726 -64.0504 -37.9962 GPRESSAVG: 126840 -12.8537 48.8387 148.427 126.858 26.8973 7.03419 72.9315 -59.4688 -42.5946 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126840 CPU: 752.934, 0.00573409/step Wall: 752.934, 0.00573409/step, 0.000573409 hours remaining, 244.378906 MB of memory in use. ENERGY: 126840 3578.6636 18730.9477 14744.7708 227.3133 -210318.5068 3455.1352 102.3959 0.0000 46068.8949 -123410.3853 264.7586 -169479.2802 -123085.0324 265.4472 -311.8444 -279.7953 754570.2158 -9.0082 -9.5170 PRESSURE: 126880 363.188 -123.706 -70.2319 -50.829 155.199 87.806 -152.493 14.9526 -135.281 GPRESSURE: 126880 370.156 -101.938 5.44773 -54.8719 117.372 117.196 -104.831 -26.2014 -12.8623 PRESSAVG: 126880 52.613 -54.7632 137.694 37.2151 -27.8381 144.843 45.2783 39.4403 -29.6528 GPRESSAVG: 126880 41.0555 -57.4236 128.171 33.3461 -19.3312 154.388 48.3784 37.8966 -26.7716 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126880 CPU: 753.165, 0.00577888/step Wall: 753.165, 0.00577888/step, 0.000513679 hours remaining, 244.378906 MB of memory in use. ENERGY: 126880 3548.2366 18645.3472 14808.5598 226.8615 -211021.8117 4004.9914 104.0647 0.0000 46258.2717 -123425.4788 265.8469 -169683.7505 -123104.0585 265.0932 127.7019 158.2219 754255.7647 -1.6260 -1.6824 PRESSURE: 126920 462.262 4.48236 56.0275 14.0437 93.5255 29.3249 5.48889 12.809 -206.249 GPRESSURE: 126920 447.761 -79.3397 55.9545 97.9889 127.682 -17.7874 100.571 -7.83667 -141.94 PRESSAVG: 126920 -6.36147 -65.4148 56.119 -23.9068 -44.7432 164.469 -4.13437 110.75 8.4457 GPRESSAVG: 126920 -2.43784 -63.2974 57.0694 -21.7546 -52.8021 151.208 -5.58966 114.216 12.0371 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126920 CPU: 753.396, 0.00578329/step Wall: 753.396, 0.00578329/step, 0.000449811 hours remaining, 244.378906 MB of memory in use. ENERGY: 126920 3632.5683 18683.9415 14834.8240 218.2626 -210860.4678 3865.2586 108.2047 0.0000 46123.3701 -123394.0380 265.0716 -169517.4081 -123078.4701 264.8662 116.5128 144.5011 754528.1494 -14.2197 -14.4010 PRESSURE: 126960 -82.9342 -63.6635 51.4222 -70.5402 -64.2828 49.7787 27.728 73.5509 157.301 GPRESSURE: 126960 -77.863 -95.1869 25.2437 -33.2614 -34.8494 48.3123 -59.4053 59.5566 213.638 PRESSAVG: 126960 35.1676 -7.70135 22.868 -14.5141 -34.3914 151.322 -13.7317 155.153 17.4052 GPRESSAVG: 126960 36.9873 -12.3455 27.0861 -1.5241 -30.4165 159.534 -19.3523 157.993 11.6974 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126960 CPU: 753.63, 0.00585207/step Wall: 753.63, 0.00585207/step, 0.000390138 hours remaining, 244.378906 MB of memory in use. ENERGY: 126960 3671.0157 18575.7823 14801.7920 219.3655 -210986.3450 4060.8377 112.9406 0.0000 46229.2983 -123315.3128 265.6804 -169544.6111 -122986.0846 265.2807 3.3614 33.6417 754638.5185 6.0605 6.0894 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 127000 WRITING COORDINATES TO RESTART FILE AT STEP 127000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 127000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 127000 -114.322 109.325 108.58 104.373 213.897 -77.4232 90.981 -57.8672 -148.345 GPRESSURE: 127000 14.6138 23.0058 148.529 173.928 129.373 -59.8919 61.2384 -61.941 -109.777 PRESSAVG: 127000 1.52037 -6.12077 115.861 -9.57425 -6.91678 54.4927 96.1803 80.0922 -30.1055 GPRESSAVG: 127000 5.3107 -3.74646 118.6 -18.8568 -13.281 49.703 100.538 74.4536 -27.1321 TIMING: 127000 CPU: 753.996, 0.00914786/step Wall: 753.996, 0.00914786/step, 0.000508214 hours remaining, 244.378906 MB of memory in use. ENERGY: 127000 3588.6170 18764.2414 14842.5274 244.2969 -210905.6455 3847.5411 104.0713 0.0000 46163.1670 -123351.1835 265.3004 -169514.3505 -123029.1768 265.4778 -16.2566 11.4031 755623.4733 -11.8340 -11.7008 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 127000 PRESSURE: 127040 -61.7463 -17.823 142.592 -30.9471 -362.666 -65.9629 124.575 -44.2661 272.741 GPRESSURE: 127040 -137.451 30.3664 110.879 -14.3915 -174.365 -4.78259 132.817 -136.056 263.831 PRESSAVG: 127040 -54.5538 74.4789 120.789 68.1406 -51.138 10.9982 99.658 32.1383 -10.9406 GPRESSAVG: 127040 -59.7747 70.8823 123.11 75.7916 -39.9059 15.5675 99.391 28.9807 -14.7561 TIMING: 127040 CPU: 754.228, 0.00578229/step Wall: 754.228, 0.00578228/step, 0.00025699 hours remaining, 244.378906 MB of memory in use. ENERGY: 127040 3540.1988 18616.1041 14787.6968 223.4292 -210595.1583 3712.4159 111.7797 0.0000 46296.9604 -123306.5734 266.0693 -169603.5337 -122969.4457 265.5964 -50.5571 -15.9949 756490.8372 -38.8775 -38.1455 PRESSURE: 127080 186.281 37.681 -105.473 55.0896 128.946 -183.605 -85.3148 -158.287 462.276 GPRESSURE: 127080 267.89 35.3529 -129.572 -10.6563 79.9291 -197.961 -71.4866 -59.3357 497.906 PRESSAVG: 127080 -4.79939 39.6566 45.0836 27.786 -18.7502 -92.5424 40.0388 -63.1565 76.8477 GPRESSAVG: 127080 -9.12732 42.7222 38.7258 30.7247 -20.6891 -99.2008 40.0827 -59.6973 81.3769 TIMING: 127080 CPU: 754.456, 0.00571232/step Wall: 754.456, 0.00571233/step, 0.000190411 hours remaining, 244.378906 MB of memory in use. ENERGY: 127080 3546.5745 18667.5290 14820.2178 214.1938 -210917.7647 3993.7316 108.2009 0.0000 46310.7108 -123256.6061 266.1483 -169567.3170 -122937.3966 265.5391 259.1679 281.9085 755907.8774 17.7660 17.1868 PRESSURE: 127120 327.697 -106.952 3.8482 -15.5119 202.627 -76.5487 43.3097 -33.7945 297.004 GPRESSURE: 127120 384.4 -212.895 -67.2205 21.8738 281.95 -42.7132 -30.3288 -12.7323 259.466 PRESSAVG: 127120 22.5632 -64.4276 -150.792 -12.8122 -52.2106 -103.723 -116.769 -73.9047 24.7135 GPRESSAVG: 127120 31.7633 -68.0476 -150.605 -23.0693 -48.6144 -93.4618 -118.494 -65.9251 11.7726 TIMING: 127120 CPU: 754.685, 0.00571475/step Wall: 754.685, 0.00571475/step, 0.000126994 hours remaining, 244.378906 MB of memory in use. ENERGY: 127120 3530.8105 18625.5414 14872.0851 227.1319 -210976.1400 4153.6163 101.3669 0.0000 46278.5283 -123187.0597 265.9633 -169465.5880 -122866.2125 265.1923 275.7762 308.6054 754324.2562 -1.6446 -1.6928 PRESSURE: 127160 -360.521 -59.2046 -225.65 65.4354 -92.4856 -213.909 -173.396 -193.871 -27.6413 GPRESSURE: 127160 -231.691 -136.629 -205.663 130.112 -143.932 -201.608 -206.588 -205.759 -18.2104 PRESSAVG: 127160 86.8091 -27.7719 -55.2521 87.7374 -107.333 -101.434 -8.7538 -63.6148 58.3336 GPRESSAVG: 127160 81.3883 -22.8709 -54.2905 95.057 -111.392 -106.444 -5.59569 -74.5925 67.4978 TIMING: 127160 CPU: 754.915, 0.00574736/step Wall: 754.915, 0.00574737/step, 6.38597e-05 hours remaining, 244.378906 MB of memory in use. ENERGY: 127160 3491.2105 18705.7425 14811.0652 215.2459 -210641.2342 3763.0780 116.1923 0.0000 46402.0034 -123136.6963 266.6730 -169538.6998 -122806.9907 266.1519 -160.2160 -131.2781 755045.2103 12.6033 12.4981 PRESSURE: 127200 155.959 -150.696 -64.9901 -37.7947 -281.736 -66.2244 2.38167 -81.9955 -43.2474 GPRESSURE: 127200 196.081 -74.7378 -95.9247 14.9466 -263.705 -111.409 -37.7003 19.8822 -31.8183 PRESSAVG: 127200 143.705 -64.2393 -67.347 58.267 -68.749 -113.318 -4.80737 -120.672 -55.8332 GPRESSAVG: 127200 141.671 -72.7818 -66.6372 57.3248 -72.4485 -117.85 -5.05261 -120.039 -51.4677 TIMING: 127200 CPU: 755.144, 0.00572115/step Wall: 755.144, 0.00572115/step, 0 hours remaining, 244.378906 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: 127200 3577.9529 18502.7378 14858.4895 219.3701 -210543.6550 3761.7329 109.3162 0.0000 46363.1059 -123150.9499 266.4494 -169514.0557 -122819.5748 265.2390 -56.3412 -33.1475 755356.2609 6.3741 5.9184 TCL: Setting parameter langevintemp to 271 TCL: Setting parameter langevinpistontemp to 271 TCL: Running for 600 steps PRESSURE: 127200 158.135 -153.383 -64.536 -40.4815 -285.994 -67.6447 2.83559 -83.4158 -45.9739 GPRESSURE: 127200 196.851 -74.9529 -96.256 14.7314 -264.225 -111.068 -38.0318 20.2229 -31.3096 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 127200 3577.9529 18502.7378 14858.4895 219.3701 -210543.6551 3761.7328 109.3162 0.0000 46361.9284 -123152.1274 266.4426 -169514.0558 -122825.7982 266.4426 -57.9442 -32.8944 755356.2609 -57.9442 -32.8944 PRESSURE: 127240 390.673 110.709 -131.124 169.068 -150.918 -59.9023 -40.2709 -56.9588 -40.8253 GPRESSURE: 127240 371.096 -7.03429 -175.199 98.8835 -146.024 -80.2549 -56.0627 40.667 68.6928 PRESSAVG: 127240 -57.581 -53.3242 -44.1625 30.8565 66.1884 -2.73941 31.5942 -5.84644 34.1084 GPRESSAVG: 127240 -62.4459 -49.2689 -47.6998 25.5258 72.2072 2.33595 32.9166 -10.9681 35.7988 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 127240 CPU: 755.388, 0.00579474/step Wall: 755.388, 0.00579473/step, 0.000901403 hours remaining, 244.378906 MB of memory in use. ENERGY: 127240 3567.7358 18790.7739 14761.9862 231.7329 -210915.9639 3989.2943 109.5619 0.0000 46540.7727 -122924.1063 267.4705 -169464.8790 -122597.0405 266.4581 66.3097 97.9217 753328.5879 14.2386 15.1867 PRESSURE: 127280 -316.522 38.4754 -16.7096 62.5948 73.7672 41.4958 89.392 38.232 -106.815 GPRESSURE: 127280 -207.159 115.432 -40.9913 103.982 31.7609 21.9703 37.5793 87.401 -102.523 PRESSAVG: 127280 29.0114 -4.56387 -109.821 36.5806 35.3677 1.99087 -5.74444 -0.725758 59.8046 GPRESSAVG: 127280 41.1911 3.02983 -113.285 36.3335 31.195 -4.93474 -10.6672 19.1069 51.6215 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 127280 CPU: 755.618, 0.00576341/step Wall: 755.618, 0.00576342/step, 0.000832494 hours remaining, 244.378906 MB of memory in use. ENERGY: 127280 3604.8629 18866.3522 14842.3528 224.9348 -210404.0320 3457.6396 108.7726 0.0000 46340.6613 -122958.4559 266.3204 -169299.1172 -122642.1457 266.4884 -116.5232 -92.6404 754687.7259 41.3946 41.3359 PRESSURE: 127320 -91.9169 33.552 55.5118 7.46051 -126.452 -123.559 108.932 -121.819 77.9222 GPRESSURE: 127320 -50.6077 -92.7638 116.446 41.4413 -41.9352 -62.2796 -25.6378 -157.836 54.9604 PRESSAVG: 127320 -17.5143 -33.9264 -86.1912 -34.1627 -5.60745 41.508 -5.60777 42.7954 -41.1363 GPRESSAVG: 127320 -22.7327 -38.1634 -82.4497 -24.0337 -7.50549 50.5429 -7.91785 19.6455 -32.7909 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 127320 CPU: 755.85, 0.00580602/step Wall: 755.85, 0.00580602/step, 0.000774136 hours remaining, 244.378906 MB of memory in use. ENERGY: 127320 3566.4935 18639.7481 14838.4809 223.4086 -210367.4570 3645.1115 102.8285 0.0000 46417.7974 -122933.5885 266.7637 -169351.3860 -122600.5219 266.5173 -46.8155 -12.5275 754924.8625 -21.4194 -21.0097 PRESSURE: 127360 360.662 217.576 -269.064 188.868 157.916 341.468 -296.56 392.713 -201.96 GPRESSURE: 127360 382.567 259.579 -219.809 99.8585 157.416 302.049 -281.591 360.942 -149.984 PRESSAVG: 127360 -27.684 32.7139 -22.9559 -2.72147 -160.181 15.1138 -4.34506 45.4416 -47.6177 GPRESSAVG: 127360 -32.5954 24.4293 -18.4912 -10.5831 -155.746 6.35281 4.14658 58.6093 -50.0378 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 127360 CPU: 756.082, 0.005793/step Wall: 756.082, 0.005793/step, 0.000708033 hours remaining, 244.378906 MB of memory in use. ENERGY: 127360 3535.9334 18876.7090 14853.1179 226.0760 -210303.3269 3588.1912 99.9504 0.0000 46282.3750 -122840.9740 265.9854 -169123.3490 -122517.6015 265.8931 105.5392 129.9997 754823.2495 -78.4943 -79.4597 PRESSURE: 127400 -40.3399 -117.753 -197.618 -146.425 -460.774 -83.6576 -290.963 -56.8242 -102.348 GPRESSURE: 127400 39.6058 -68.6282 -179.046 -109.208 -379.961 -84.3448 -156.013 -85.1826 -158.344 PRESSAVG: 127400 -1.79952 23.759 4.50146 2.69496 30.3842 33.2035 -61.4962 80.7055 -8.52746 GPRESSAVG: 127400 -0.821904 35.0354 7.51925 12.0654 28.2833 37.4703 -72.0196 66.7254 -6.29594 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 127400 CPU: 756.315, 0.00581103/step Wall: 756.315, 0.00581102/step, 0.000645669 hours remaining, 244.378906 MB of memory in use. ENERGY: 127400 3595.3865 18721.5620 14839.1484 216.9802 -210620.2958 3760.8229 103.7273 0.0000 46602.1052 -122780.5632 267.8229 -169382.6684 -122458.2086 267.3504 -201.1539 -166.2332 754627.4221 6.6857 7.0552 PRESSURE: 127440 -28.2711 138.577 225.333 116.221 91.5351 77.7424 161.899 73.8439 21.3596 GPRESSURE: 127440 50.2507 190.82 134.963 125.764 66.9034 37.8451 194.808 25.0216 39.611 PRESSAVG: 127440 73.6478 32.8772 158.1 6.66967 -71.0661 -27.3399 84.9342 -25.2801 24.7413 GPRESSAVG: 127440 78.0784 33.7418 150.26 -3.98999 -69.9813 -26.7395 94.3648 -16.3524 18.1894 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 127440 CPU: 756.545, 0.00576437/step Wall: 756.545, 0.00576437/step, 0.000576437 hours remaining, 244.378906 MB of memory in use. ENERGY: 127440 3722.4422 18770.2613 14801.0860 208.5307 -210909.5015 4214.2547 110.9307 0.0000 46473.7528 -122608.2431 267.0853 -169081.9959 -122284.2821 267.3182 28.2079 52.2550 754395.0789 9.1077 8.7622 PRESSURE: 127480 -2.25984 -34.4164 -42.075 -19.6531 -26.4452 -80.9745 25.2224 -65.0275 -73.086 GPRESSURE: 127480 -34.118 -144.648 -29.6597 -28.3391 54.3794 -60.1822 -12.9369 -25.0883 -15.5331 PRESSAVG: 127480 0.873151 -60.5129 -6.43286 -65.4087 18.7708 -8.85249 -21.3822 -2.38898 2.89519 GPRESSAVG: 127480 0.565412 -63.293 -6.56188 -61.7037 13.8662 -6.0019 -24.9496 -9.31329 6.57023 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 127480 CPU: 756.78, 0.00587275/step Wall: 756.78, 0.00587275/step, 0.000522022 hours remaining, 244.378906 MB of memory in use. ENERGY: 127480 3649.4224 18753.4691 14831.3953 219.2662 -210641.7879 3942.4001 108.8231 0.0000 46572.1464 -122564.8653 267.6508 -169137.0117 -122240.0388 267.2620 -33.9304 1.5761 754883.6270 7.5130 7.0006 PRESSURE: 127520 -202.297 112.536 -356.442 156.988 -265.429 118.955 -291.696 153.332 160.565 GPRESSURE: 127520 -126.564 114.087 -336.461 232.719 -228.271 34.4057 -253.029 223.553 120.02 PRESSAVG: 127520 13.0547 0.366464 -85.1531 31.4502 38.1292 -34.0662 -10.4265 -19.1906 20.3462 GPRESSAVG: 127520 7.57555 -0.644742 -82.1361 17.974 48.7228 -35.7136 -6.98349 -12.467 15.4132 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 127520 CPU: 757.012, 0.00580363/step Wall: 757.012, 0.00580362/step, 0.000451393 hours remaining, 244.378906 MB of memory in use. ENERGY: 127520 3625.0967 18766.7709 14831.2952 206.6799 -210471.8264 3683.1855 109.9874 0.0000 46652.4476 -122596.3632 268.1123 -169248.8108 -122267.6195 267.5074 -102.3871 -78.2719 755506.1146 23.8433 23.9039 PRESSURE: 127560 -489.942 -170.133 68.0169 -98.6026 -309.063 -148.156 42.4402 -78.0095 106.669 GPRESSURE: 127560 -374.467 -145.904 3.94723 -37.206 -304.114 -167.565 45.8421 -50.5978 72.3411 PRESSAVG: 127560 -58.9661 -66.2892 31.7636 -7.48296 -11.2466 96.9927 53.0959 155.044 16.6066 GPRESSAVG: 127560 -49.7734 -63.7914 27.5816 11.3936 -24.5358 91.6508 45.01 156.656 20.9365 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 127560 CPU: 757.244, 0.00579589/step Wall: 757.244, 0.00579589/step, 0.000386392 hours remaining, 244.378906 MB of memory in use. ENERGY: 127560 3648.9710 18930.9512 14858.3067 206.4401 -210314.1785 3747.3830 110.3269 0.0000 46278.1383 -122533.6613 265.9611 -168811.7996 -122214.3831 266.9454 -230.7787 -202.0800 755798.5415 -17.8687 -17.7909 PRESSURE: 127600 17.4335 -1.68593 -205.167 81.1992 -135.377 -26.4084 -311.999 -28.6851 -110.726 GPRESSURE: 127600 33.1679 8.23209 -157.106 157.368 -104.791 -9.47759 -267.757 -40.0321 -87.3593 PRESSAVG: 127600 -62.2129 -15.2638 -26.5903 63.488 9.96101 -90.6994 -96.7205 -47.3159 93.2004 GPRESSAVG: 127600 -65.9978 -12.5893 -16.2403 43.1895 19.344 -86.2532 -95.9298 -52.369 86.8082 TIMING: 127600 CPU: 757.476, 0.005798/step Wall: 757.476, 0.00579801/step, 0.000322111 hours remaining, 244.378906 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: 127600 3602.3800 18830.5278 14781.1751 223.0780 -210273.0100 3603.3426 108.2899 0.0000 46639.1343 -122485.0824 268.0357 -169124.2166 -122163.5427 267.0232 -76.2229 -52.9942 756032.2507 13.6495 13.3848 PRESSURE: 127640 -287.352 -353.86 169.709 -270.276 45.7994 -53.5722 113.622 -104.089 -165.393 GPRESSURE: 127640 -240.486 -445.79 220.788 -230.322 23.929 -164.18 57.9892 22.9426 -103.031 PRESSAVG: 127640 9.33242 -157.304 106.785 -68.1918 24.6423 74.4694 18.3386 55.6707 -37.2976 GPRESSAVG: 127640 4.48524 -156.022 97.4057 -55.5198 18.2985 69.1808 26.6682 60.1053 -26.7835 TIMING: 127640 CPU: 757.707, 0.00578823/step Wall: 757.707, 0.00578822/step, 0.000257254 hours remaining, 244.378906 MB of memory in use. ENERGY: 127640 3596.2897 18774.4209 14865.1074 223.6177 -210507.7078 3866.6599 118.3098 0.0000 46579.2889 -122484.0135 267.6918 -169063.3024 -122170.6784 267.2694 -135.6487 -106.5293 754619.7357 -1.1076 -1.3332 PRESSURE: 127680 -218.212 -139.607 -172.441 -136.876 -505.04 18.9439 -185.887 -49.4473 -612.154 GPRESSURE: 127680 -243.533 -50.9216 -193.872 -33.3501 -438.013 20.0278 -185.77 -72.8396 -581.376 PRESSAVG: 127680 52.3118 -57.2142 42.2505 -19.2797 -140.609 -7.32608 9.93351 -69.0502 6.93287 GPRESSAVG: 127680 53.0805 -61.9381 46.4349 -18.8652 -134.982 6.42523 2.24025 -78.2414 0.0976418 TIMING: 127680 CPU: 757.938, 0.00576185/step Wall: 757.938, 0.00576185/step, 0.000192062 hours remaining, 244.378906 MB of memory in use. ENERGY: 127680 3630.7518 18709.5979 14865.1072 228.5104 -210160.9880 3436.6015 109.3319 0.0000 46819.1065 -122361.9807 269.0700 -169181.0873 -122036.5363 267.7567 -445.1354 -420.9736 755220.3739 -27.1213 -27.2680 PRESSURE: 127720 -140.31 163.151 330.624 121.627 -166.832 143.674 364.439 83.1059 7.94398 GPRESSURE: 127720 -40.9909 79.8376 330.247 69.53 -204.074 113.105 392.901 76.1653 22.1442 PRESSAVG: 127720 62.8842 -9.28291 85.0571 -28.8761 -64.2472 -31.9161 106.496 -103.681 7.90031 GPRESSAVG: 127720 61.337 -9.39904 76.5022 -23.8962 -67.1464 -40.5693 115.004 -99.0508 12.3142 TIMING: 127720 CPU: 758.171, 0.00582216/step Wall: 758.171, 0.00582216/step, 0.000129381 hours remaining, 244.378906 MB of memory in use. ENERGY: 127720 3660.4029 18785.8095 14824.0395 217.4573 -210405.7256 3780.5070 105.9441 0.0000 46789.0861 -122242.4792 268.8975 -169031.5653 -121920.2701 268.1786 -99.7325 -74.3070 753410.4815 2.1791 2.1683 PRESSURE: 127760 -62.8821 -213.94 -211.995 -248.723 -187.512 -65.634 -241.221 -98.4399 10.4527 GPRESSURE: 127760 14.4439 -160.513 -186.843 -207.966 -179.016 -15.6584 -264.291 -65.0747 39.7338 PRESSAVG: 127760 -14.5037 54.9872 -4.74969 10.6881 -36.8099 47.4989 6.11238 9.94917 9.87192 GPRESSAVG: 127760 -12.1367 60.7611 6.86829 7.74969 -37.3304 45.7573 3.86684 12.8168 7.47462 TIMING: 127760 CPU: 758.402, 0.00578165/step Wall: 758.402, 0.00578165/step, 6.42405e-05 hours remaining, 244.378906 MB of memory in use. ENERGY: 127760 3623.0466 18660.4275 14800.1689 220.2186 -210140.9908 3494.6413 103.3628 0.0000 47011.1893 -122227.9357 270.1740 -169239.1250 -121899.1931 268.4098 -79.9803 -41.6127 754395.7012 -13.8139 -13.9975 PRESSURE: 127800 -24.6997 -4.93003 -62.4687 -14.4088 -165.33 144.937 -138.963 96.6912 153.905 GPRESSURE: 127800 -71.6115 -93.5475 -64.1165 -95.8269 -51.5215 208.251 -157.481 17.6735 175.427 PRESSAVG: 127800 146.964 -18.8547 45.8328 -38.0554 -64.9891 -57.7891 -20.9999 -105.62 -62.1177 GPRESSAVG: 127800 151.052 -24.1684 42.6875 -41.2871 -63.4076 -54.6026 -15.4178 -98.283 -68.4515 TIMING: 127800 CPU: 758.633, 0.00578442/step Wall: 758.633, 0.00578443/step, 0 hours remaining, 244.378906 MB of memory in use. ENERGY: 127800 3632.3887 18829.6262 14886.6745 218.4777 -210611.9640 3928.2508 99.1684 0.0000 46886.3031 -122131.0745 269.4562 -169017.3776 -121815.4651 268.8684 -12.0417 17.4313 753245.6338 6.6192 6.3975 TCL: Setting parameter langevintemp to 272 TCL: Setting parameter langevinpistontemp to 272 TCL: Running for 600 steps PRESSURE: 127800 -24.2311 -4.2136 -61.6887 -13.6922 -158.48 142.298 -138.183 94.0526 157.503 GPRESSURE: 127800 -72.1917 -93.9174 -64.7307 -96.1968 -52.165 207.543 -158.095 16.9654 174.965 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 127800 3632.3887 18829.6262 14886.6745 218.4777 -210611.9638 3928.2508 99.1684 0.0000 46885.1113 -122132.2662 269.4494 -169017.3775 -121809.1266 269.4494 -8.4025 16.8694 753245.6338 -8.4025 16.8694 PRESSURE: 127840 -197.015 123.968 -93.8153 139.05 23.4723 -290.333 -144.528 -301.615 579.117 GPRESSURE: 127840 -123.038 176.627 -136.681 213.707 84.0112 -253.53 -84.2259 -337.978 532.102 PRESSAVG: 127840 70.7165 67.7948 63.8591 73.6387 -19.8416 23.5739 2.09224 -0.902473 -30.228 GPRESSAVG: 127840 62.5912 73.1376 59.4187 71.3296 -19.1802 29.4301 -11.0756 -14.355 -20.7572 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 127840 CPU: 758.877, 0.00576706/step Wall: 758.877, 0.00576705/step, 0.000897097 hours remaining, 244.378906 MB of memory in use. ENERGY: 127840 3634.4946 18794.1505 14862.6202 217.0304 -210167.2023 3685.5457 109.3088 0.0000 46723.7701 -122140.2820 268.5221 -168864.0521 -121809.5371 268.2674 135.1916 164.3586 753699.2745 6.8823 7.5512 PRESSURE: 127880 207.452 -139.63 -44.6254 -111.936 151.202 93.4973 1.82471 76.5078 248.456 GPRESSURE: 127880 203.079 -206.062 -39.8442 -46.3618 166.172 62.407 -114.627 99.2235 314.999 PRESSAVG: 127880 -28.7621 11.5447 -107.834 37.3129 117.96 -58.4439 -113.508 -57.826 -21.7076 GPRESSAVG: 127880 -27.7956 10.3742 -99.2714 39.2083 117.592 -64.0742 -100.594 -54.7728 -23.7205 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 127880 CPU: 759.107, 0.00574667/step Wall: 759.107, 0.00574667/step, 0.000830075 hours remaining, 244.378906 MB of memory in use. ENERGY: 127880 3612.2301 18848.3539 14885.3717 220.4315 -209942.0912 3817.2992 103.1563 0.0000 46429.0897 -122026.1588 266.8286 -168455.2484 -121699.4920 267.7103 202.3698 228.0833 753441.2842 22.4966 22.0251 PRESSURE: 127920 -273.315 59.336 46.3681 87.6827 44.4664 -210.227 134.782 -206.272 -231.873 GPRESSURE: 127920 -307.473 -44.9348 46.7534 156 74.7653 -235.415 53.6254 -218.34 -129.519 PRESSAVG: 127920 9.90737 -56.5068 -59.0971 -30.5555 -66.1294 -66.3282 16.9095 -79.9745 9.49099 GPRESSAVG: 127920 10.6614 -63.8364 -61.2825 -31.4806 -67.9022 -70.3798 6.55557 -76.2048 9.8489 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 127920 CPU: 759.336, 0.00573753/step Wall: 759.336, 0.00573752/step, 0.000765003 hours remaining, 244.378906 MB of memory in use. ENERGY: 127920 3630.4105 18881.5638 14853.7760 219.8587 -209789.8877 3426.1400 106.2972 0.0000 46714.4511 -121957.3902 268.4686 -168671.8414 -121637.9057 268.2211 -153.5737 -120.7423 753718.2829 -15.5770 -15.7973 PRESSURE: 127960 -8.59987 18.5759 193.965 16.0392 -137.286 -151.195 225.509 -141.477 13.3589 GPRESSURE: 127960 11.826 30.4934 143.999 105.919 -55.1119 -79.8445 109.056 -1.60076 -1.10683 PRESSAVG: 127960 62.4631 -33.7231 -42.8732 -21.6385 -47.9117 -110.142 30.2712 -90.7832 64.5721 GPRESSAVG: 127960 64.2346 -23.9469 -44.5992 -13.5456 -48.2306 -116.785 31.9349 -94.9279 63.5662 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 127960 CPU: 759.568, 0.00578726/step Wall: 759.568, 0.00578727/step, 0.000707333 hours remaining, 244.378906 MB of memory in use. ENERGY: 127960 3588.4034 18842.3343 14859.1301 224.1932 -210082.4754 3632.6163 112.1184 0.0000 46802.8549 -122020.8249 268.9767 -168823.6798 -121691.2037 268.7318 -44.1758 -14.7976 753651.8865 26.3745 26.5234 PRESSURE: 128000 -34.9983 -246.724 35.561 -249.131 43.0821 -46.3424 -51.1895 -36.0813 -363.336 GPRESSURE: 128000 -89.594 -313.133 51.3009 -224.772 160.372 -87.0498 -28.6886 -63.5869 -348.386 PRESSAVG: 128000 3.9389 -88.1785 -12.2271 -95.0017 76.8663 -23.1894 -33.8217 -21.3666 -23.059 GPRESSAVG: 128000 5.4935 -88.7218 -13.4904 -107.056 77.1316 -17.5253 -29.3351 -13.1519 -24.8275 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 128000 CPU: 759.799, 0.00577449/step Wall: 759.799, 0.0057745/step, 0.000641611 hours remaining, 244.378906 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: 128000 3626.0528 18937.9210 14874.4187 207.9950 -209939.2590 3481.4156 107.0581 0.0000 46763.2922 -121941.1056 268.7493 -168704.3978 -121616.5770 268.8368 -118.4176 -92.5360 753689.7270 19.2487 19.2659 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 128000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 128000 WRITING COORDINATES TO RESTART FILE AT STEP 128000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 128000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 128040 -180.907 -163.097 275.246 -182.476 23.0113 -88.9868 142.623 -76.6427 508.295 GPRESSURE: 128040 -23.109 -138.394 244.688 -153.755 -146.377 -135.23 137.601 -21.9138 613.421 PRESSAVG: 128040 -9.68276 1.85792 161.301 -7.69249 -4.56773 20.5512 37.0523 39.7729 6.33566 GPRESSAVG: 128040 -8.89737 -1.59292 165.688 3.87672 -7.35443 23.243 34.1941 32.5077 7.66003 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 128040 CPU: 760.104, 0.00762188/step Wall: 760.104, 0.00762188/step, 0.000762188 hours remaining, 244.378906 MB of memory in use. ENERGY: 128040 3603.4777 18998.6786 14773.5179 236.2612 -210030.7745 3721.8296 99.5605 0.0000 46705.3082 -121892.1408 268.4160 -168597.4490 -121577.4053 269.2806 116.7995 147.9782 753810.0608 -2.6383 -2.8639 PRESSURE: 128080 -206.994 73.3036 215.501 91.9697 -89.269 -32.059 140.999 28.2439 -287.857 GPRESSURE: 128080 -230.617 1.49489 211.851 41.1225 5.6524 43.7033 164.484 -35.7798 -266.318 PRESSAVG: 128080 -29.1426 16.192 215.389 13.0831 87.0629 -80.6489 105.765 -39.6238 22.5439 GPRESSAVG: 128080 -37.1522 7.12541 208.109 5.43654 93.9355 -80.4276 104.273 -37.2194 25.1102 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 128080 CPU: 760.336, 0.00580406/step Wall: 760.336, 0.00580407/step, 0.000515917 hours remaining, 244.378906 MB of memory in use. ENERGY: 128080 3674.5968 18868.4403 14812.7806 221.0171 -210178.1917 3922.0254 115.4354 0.0000 46697.8640 -121866.0322 268.3733 -168563.8962 -121544.6922 269.1858 -194.7066 -163.7608 753492.6222 26.8214 27.2978 LDB: ============= START OF LOAD BALANCING ============== 772.855 LDB: ============== END OF LOAD BALANCING =============== 772.855 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 772.856 PRESSURE: 128120 -75.068 -82.6919 32.4308 -58.0305 -57.4154 80.3804 46.025 60.1772 -446.137 GPRESSURE: 128120 -13.4435 -45.4422 48.6458 98.7127 -112.268 86.1955 121.825 5.22685 -371.25 PRESSAVG: 128120 16.3605 59.2431 119.209 79.3816 77.3033 33.0425 84.1069 50.4793 -65.0603 GPRESSAVG: 128120 21.559 65.5818 124.573 86.0478 74.0986 34.067 90.2158 42.258 -68.1762 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 128120 CPU: 760.57, 0.00585641/step Wall: 760.57, 0.0058564/step, 0.000455498 hours remaining, 246.941406 MB of memory in use. ENERGY: 128120 3649.7070 18895.4446 14854.4191 205.8480 -210397.2916 3888.6346 116.2307 0.0000 46766.7908 -122020.2167 268.7694 -168787.0075 -121695.0664 269.3001 -192.8736 -165.6538 753988.4301 9.5345 9.1605 PRESSURE: 128160 196.38 -80.5742 124.739 -23.2139 -233.727 217.273 197.431 173.088 -300.461 GPRESSURE: 128160 230.608 -183.41 171.812 -44.813 -153.369 222.418 105.671 72.3502 -317.958 PRESSAVG: 128160 81.8406 41.5545 35.4447 85.9987 -59.3731 49.5598 92.4561 13.083 -2.11007 GPRESSAVG: 128160 81.6162 40.456 29.4689 81.4122 -55.6418 49.6248 100.842 20.9905 -5.7077 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 128160 CPU: 760.799, 0.00572738/step Wall: 760.799, 0.00572738/step, 0.000381826 hours remaining, 246.941406 MB of memory in use. ENERGY: 128160 3657.7913 18777.8332 14864.1975 238.7029 -210306.2838 3936.3742 109.5736 0.0000 46742.7233 -121979.0877 268.6311 -168721.8110 -121655.3831 269.1788 -112.6028 -80.2394 754317.1954 6.7858 6.7556 LDB: ============= START OF LOAD BALANCING ============== 773.432 LDB: Largest compute 2321 load 0.065326 is 17.9% of average load 0.365866 LDB: Average compute 0.010046 is 2.7% of average load 0.365866 LDB: TIME 773.434 LOAD: AVG 0.365866 MAX 0.410451 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 None MEM: 246.941 MB LDB: TIME 773.434 LOAD: AVG 0.365866 MAX 0.410451 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 246.941 MB LDB: TIME 773.434 LOAD: AVG 0.365866 MAX 0.410451 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 246.941 MB LDB: ============== END OF LOAD BALANCING =============== 773.436 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 773.439 PRESSURE: 128200 125.332 125.417 -150.078 170.771 273.352 -44.8056 -106.839 -66.4717 173.335 GPRESSURE: 128200 155.337 169.683 -111.792 172.535 283.534 33.642 -144.934 -87.4971 214.162 PRESSAVG: 128200 -12.8194 26.4766 60.1907 82.7361 114.732 26.797 114.393 -17.0786 -25.988 GPRESSAVG: 128200 -10.9084 21.4219 59.8951 84.3488 114.324 28.8928 97.4566 -17.7014 -27.2246 TIMING: 128200 CPU: 761.039, 0.00598609/step Wall: 761.039, 0.0059861/step, 0.000332561 hours remaining, 244.804688 MB of memory in use. ENERGY: 128200 3614.2608 18919.2287 14914.9375 228.8328 -210521.2205 4101.7868 100.1552 0.0000 46743.0740 -121898.9447 268.6331 -168642.0187 -121572.6440 268.9123 190.6730 217.6778 754601.5120 25.3082 25.3971 PRESSURE: 128240 -53.8088 339.698 202.085 336.242 -80.3892 -103.015 192.046 -103.088 -212.719 GPRESSURE: 128240 -46.9568 318.095 211.92 226.571 -20.9088 -94.4379 167.095 -173.517 -183.826 PRESSAVG: 128240 19.2511 46.9635 76.4313 57.9102 -12.7885 -74.9631 94.8736 -79.5233 36.9178 GPRESSAVG: 128240 20.5235 50.2297 83.7568 63.1336 -15.6671 -78.2175 95.0215 -77.1228 38.4354 TIMING: 128240 CPU: 761.269, 0.0057706/step Wall: 761.269, 0.0057706/step, 0.000256471 hours remaining, 245.003906 MB of memory in use. ENERGY: 128240 3646.8684 18816.4860 14854.8051 226.6472 -210428.7169 3928.9302 105.4716 0.0000 46986.8832 -121862.6253 270.0343 -168849.5085 -121529.6864 269.4263 -115.6388 -83.8973 754671.3068 14.4602 14.4306 PRESSURE: 128280 -315.895 16.7651 137.636 11.2386 -276.161 -15.0437 66.156 3.19908 -187.581 GPRESSURE: 128280 -311.216 8.13343 125.866 55.1844 -187.944 13.0252 149.28 1.70893 -201.011 PRESSAVG: 128280 -46.3085 30.8929 43.7858 28.9894 68.7421 -34.3833 -7.91506 -26.0151 -19.6671 GPRESSAVG: 128280 -47.1255 32.0458 38.5808 21.3165 69.5463 -29.3002 -3.96972 -26.9743 -20.3639 TIMING: 128280 CPU: 761.501, 0.0057935/step Wall: 761.501, 0.0057935/step, 0.000193117 hours remaining, 245.230469 MB of memory in use. ENERGY: 128280 3736.1387 18959.6183 14877.5985 241.6538 -209907.4153 3587.2762 108.2332 0.0000 46669.8948 -121727.0017 268.2125 -168396.8965 -121403.6189 269.7701 -259.8790 -233.3904 755229.9220 0.9222 0.6856 PRESSURE: 128320 -2.15519 37.6065 54.597 26.3397 -58.0919 31.4037 -24.2306 25.6027 -273.244 GPRESSURE: 128320 96.2888 -40.1393 28.9268 121.943 -65.0304 37.8335 31.9126 -79.5868 -264.402 PRESSAVG: 128320 -8.37091 63.0696 91.1209 48.1438 16.7316 7.76953 26.5245 18.6919 34.453 GPRESSAVG: 128320 -10.6131 61.1763 86.9266 50.8732 15.1671 3.15729 33.2527 21.171 38.432 TIMING: 128320 CPU: 761.734, 0.00580993/step Wall: 761.734, 0.00580994/step, 0.00012911 hours remaining, 245.230469 MB of memory in use. ENERGY: 128320 3669.0150 18863.9014 14809.1412 226.1590 -210377.3992 3897.0293 103.8962 0.0000 47034.1043 -121774.1528 270.3056 -168808.2572 -121449.4344 269.8186 -111.1638 -77.7147 754026.8834 14.2712 14.3286 PRESSURE: 128360 -129.869 -118.664 -81.0219 -90.9774 -166.196 -17.3282 -166.565 2.45424 -86.4655 GPRESSURE: 128360 -119.263 -114.738 -91.2801 -96.2423 -130.978 -126.727 -183.308 -69.8082 -40.983 PRESSAVG: 128360 60.3019 49.7922 66.1642 60.7858 -28.9885 -14.2837 -22.5015 -13.1505 -37.2994 GPRESSAVG: 128360 61.5756 48.3817 66.3748 63.2329 -29.8663 -12.2387 -22.0824 -15.7446 -38.5414 TIMING: 128360 CPU: 761.964, 0.00576318/step Wall: 761.964, 0.00576318/step, 6.40353e-05 hours remaining, 245.230469 MB of memory in use. ENERGY: 128360 3597.7403 18913.9922 14882.4988 242.5354 -210303.7785 3787.5942 107.1525 0.0000 46906.8362 -121865.4289 269.5742 -168772.2651 -121539.9066 269.8015 -127.5102 -97.0745 754430.9517 -1.9953 -2.2774 PRESSURE: 128400 -89.8083 81.7584 -104.896 105.16 107.607 13.6764 -178.128 103.541 96.8358 GPRESSURE: 128400 -44.9824 50.816 -91.8411 120.004 161.493 62.5167 -131.035 330.421 103.331 PRESSAVG: 128400 24.7457 -10.4854 119.047 22.1183 52.167 110.146 40.5823 165.237 59.3406 GPRESSAVG: 128400 19.9779 -3.98702 129.549 14.345 57.8309 110.487 25.963 162.571 58.7308 TIMING: 128400 CPU: 762.195, 0.00577429/step Wall: 762.195, 0.00577429/step, 0 hours remaining, 245.230469 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: 128400 3614.1095 18972.2877 14901.7872 234.3642 -210224.0935 3796.2654 110.7219 0.0000 46734.9400 -121859.6176 268.5863 -168594.5576 -121533.4091 268.9788 38.2116 73.2806 753278.1713 45.4178 45.5132 TCL: Setting parameter langevintemp to 273 TCL: Setting parameter langevinpistontemp to 273 TCL: Running for 600 steps PRESSURE: 128400 -86.7111 84.6741 -105.446 108.076 109.855 13.6556 -178.677 103.52 95.125 GPRESSURE: 128400 -45.1035 50.2178 -92.4576 119.406 161.792 62.2932 -131.652 330.198 103.173 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 128400 3614.1095 18972.2877 14901.7872 234.3642 -210224.0933 3796.2654 110.7219 0.0000 46733.7483 -121860.8091 268.5795 -168594.5574 -121538.2579 268.5795 39.4229 73.2872 753278.1713 39.4229 73.2872 PRESSURE: 128440 -1.50914 -9.20304 -113.487 -2.5475 80.7844 -32.5436 -143.734 119.645 207.673 GPRESSURE: 128440 78.3814 -101.382 -141.574 90.6124 87.7847 -47.0192 -81.8815 68.9952 201.493 PRESSAVG: 128440 115.409 -64.6747 116.829 -51.251 148.861 -33.5349 46.7858 100.575 -40.4847 GPRESSAVG: 128440 122.329 -67.467 107.802 -42.6875 141.78 -35.7772 64.2547 99.5856 -39.4559 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 128440 CPU: 762.439, 0.00576901/step Wall: 762.439, 0.005769/step, 0.000897401 hours remaining, 245.230469 MB of memory in use. ENERGY: 128440 3640.1271 18918.5033 14879.1434 212.5888 -210383.6795 3851.8350 104.2127 0.0000 47014.7886 -121762.4805 270.1946 -168777.2691 -121427.4625 269.2522 95.6494 122.5530 754215.4487 74.5949 74.8846 PRESSURE: 128480 28.1911 -21.4901 171.28 -32.9928 -9.31985 34.431 195.839 126.926 209.492 GPRESSURE: 128480 47.7492 -102.741 104.832 -50.0325 -24.8401 47.6748 199.633 108.279 306.098 PRESSAVG: 128480 9.05498 46.5631 -19.352 42.3927 -84.6724 -49.9569 -12.1515 82.9508 -77.485 GPRESSAVG: 128480 8.58611 39.189 -19.1902 45.6095 -81.7422 -51.0603 -20.6785 84.9386 -78.5966 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 128480 CPU: 762.668, 0.00573667/step Wall: 762.668, 0.00573667/step, 0.000828631 hours remaining, 245.277344 MB of memory in use. ENERGY: 128480 3579.8340 19052.7354 14864.4923 210.4291 -209835.8981 3570.6808 106.1406 0.0000 46798.5506 -121653.0353 268.9519 -168451.5858 -121333.8486 269.7492 76.1209 109.6690 754961.4371 -51.0341 -50.5842 PRESSURE: 128520 205.658 77.9091 -220.616 73.7807 103.879 114.526 -127.365 133.639 260.963 GPRESSURE: 128520 267.717 125.272 -169.342 -2.82827 158.23 -8.52026 -180.116 122.533 226.52 PRESSAVG: 128520 -96.7867 55.0515 0.50196 48.1182 -5.37373 -34.4352 64.5799 22.5062 29.1516 GPRESSAVG: 128520 -101.827 57.6533 1.39109 42.3203 -2.38673 -42.1234 65.6907 23.1378 32.1602 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 128520 CPU: 762.898, 0.00574635/step Wall: 762.898, 0.00574635/step, 0.00076618 hours remaining, 245.269531 MB of memory in use. ENERGY: 128520 3656.6130 19016.1828 14883.2772 214.9139 -210282.8461 3754.6898 106.8559 0.0000 46916.2631 -121734.0503 269.6284 -168650.3134 -121407.3043 268.9670 190.1666 217.4890 754036.0161 -24.3363 -24.0177 PRESSURE: 128560 38.553 256.434 156.464 218.118 -154.464 -239.109 201.171 -317.538 -159.921 GPRESSURE: 128560 136.757 174.882 132.898 249.029 -92.7019 -226.382 255.247 -334.576 -220.893 PRESSAVG: 128560 -12.4953 54.7055 -8.51402 35.2714 -47.1887 -30.7857 56.2135 -65.2495 -101.137 GPRESSAVG: 128560 -5.88131 55.8088 -3.23283 29.7225 -49.206 -18.1854 50.9625 -70.6875 -105.025 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 128560 CPU: 763.131, 0.00580734/step Wall: 763.131, 0.00580734/step, 0.000709786 hours remaining, 245.269531 MB of memory in use. ENERGY: 128560 3611.7235 18919.6162 14937.1410 250.2201 -210137.6253 3774.6225 114.0618 0.0000 46847.7671 -121682.4731 269.2348 -168530.2402 -121357.2404 269.8134 -91.9438 -58.9459 754797.3098 -53.6069 -53.3709 PRESSURE: 128600 47.6449 146.001 44.158 102.965 -38.9413 156.918 30.869 23.4085 609.216 GPRESSURE: 128600 71.6593 169.769 -31.7134 74.4736 -18.1629 105.462 42.3398 86.0621 651.679 PRESSAVG: 128600 98.4155 92.0763 80.0132 45.6408 -12.7753 80.3289 102.513 -36.5024 73.0619 GPRESSAVG: 128600 95.2393 94.634 77.0516 46.2904 -13.9061 76.8296 116.234 -27.6227 77.7344 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 128600 CPU: 763.364, 0.00582587/step Wall: 763.364, 0.00582587/step, 0.000647319 hours remaining, 245.269531 MB of memory in use. ENERGY: 128600 3599.0241 19002.9703 14863.2055 235.3572 -210452.2265 4036.0548 107.7301 0.0000 47056.9379 -121550.9466 270.4369 -168607.8844 -121226.8377 270.3515 205.9733 235.0586 754143.7063 52.9007 53.0225 PRESSURE: 128640 235.74 47.3875 -103.134 50.7057 149.249 -40.73 -176.509 -169.46 -194.31 GPRESSURE: 128640 304.802 99.7885 -87.0722 54.9343 123.03 -39.014 -83.6602 -86.2521 -142.053 PRESSAVG: 128640 -38.9594 112.151 0.0872472 93.1131 -18.2336 -34.8026 -48.3383 -167.866 1.52373 GPRESSAVG: 128640 -35.4075 113.507 2.75989 102.308 -20.98 -39.9996 -53.0912 -163.716 0.336991 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 128640 CPU: 763.593, 0.00573707/step Wall: 763.593, 0.00573707/step, 0.000573707 hours remaining, 245.269531 MB of memory in use. ENERGY: 128640 3646.7685 18870.4403 14867.1385 233.6204 -210261.0994 4021.8260 111.8992 0.0000 47071.1647 -121438.2418 270.5186 -168509.4065 -121104.8772 270.6876 63.5593 95.2593 753660.8452 -18.5564 -18.6835 PRESSURE: 128680 51.3626 231.791 213.976 253.762 -57.9648 243.227 130.837 150.44 533.382 GPRESSURE: 128680 84.8379 260.672 261.082 229.468 79.8752 126.482 18.4485 7.36866 448.713 PRESSAVG: 128680 60.852 15.7669 116.058 26.456 -66.7964 5.04926 41.6546 -117.267 36.4336 GPRESSAVG: 128680 59.4366 9.52973 113.007 17.7489 -59.5112 0.82696 34.5117 -124.43 32.5554 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 128680 CPU: 763.826, 0.00581477/step Wall: 763.826, 0.00581477/step, 0.000516868 hours remaining, 245.269531 MB of memory in use. ENERGY: 128680 3632.7987 19023.0885 14895.8456 243.5574 -210138.2572 3907.3788 121.4719 0.0000 46989.4808 -121324.6355 270.0492 -168314.1163 -121001.4727 270.6649 175.5934 204.4753 753490.8580 10.1631 10.8269 PRESSURE: 128720 -48.9917 162.811 205.783 164.348 111.521 -186.038 135.134 -128.505 -51.4983 GPRESSURE: 128720 -24.2206 85.6398 128.964 211.961 149.755 -111.177 261.427 -197.487 -14.5747 PRESSAVG: 128720 -49.6542 65.3619 103.314 74.9742 30.4436 -37.6499 12.6325 -49.4219 64.5951 GPRESSAVG: 128720 -57.427 75.8107 104.538 78.3408 29.5778 -35.6937 17.7086 -36.7673 71.4403 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 128720 CPU: 764.058, 0.0058107/step Wall: 764.058, 0.00581069/step, 0.000451943 hours remaining, 245.269531 MB of memory in use. ENERGY: 128720 3657.9227 18851.8025 14936.8149 242.2184 -209911.7432 3737.6713 119.5542 0.0000 46893.0795 -121472.6797 269.4952 -168365.7592 -121142.8780 270.1844 3.6768 36.9864 753596.9973 15.1282 14.5304 PRESSURE: 128760 608.032 -62.2487 -37.6766 -96.6571 284.45 -114.005 -62.6989 -25.9603 4.23339 GPRESSURE: 128760 542.469 -83.707 -96.2499 -110.176 312.039 -140.788 7.55691 54.077 141.154 PRESSAVG: 128760 -43.1658 -13.2587 166.517 -31.0232 49.1469 -90.1892 120.768 -12.8657 -59.0491 GPRESSAVG: 128760 -37.8301 -25.306 168.805 -27.5505 44.7066 -89.9653 119.299 -29.1551 -59.4099 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 128760 CPU: 764.29, 0.00579351/step Wall: 764.29, 0.00579351/step, 0.000386234 hours remaining, 245.269531 MB of memory in use. ENERGY: 128760 3585.7301 18990.3397 14834.8893 217.6187 -210142.9659 3990.8948 107.5759 0.0000 46907.8456 -121508.0718 269.5800 -168415.9174 -121177.3233 269.7102 298.9052 331.8873 752995.1461 -17.6893 -17.5111 PRESSURE: 128800 -102.787 202.688 -122.266 171.46 169.288 -218.641 -180.183 -177.89 186.762 GPRESSURE: 128800 -105.404 393.347 -124.164 118.387 197.174 -109.577 -97.2349 -223.602 238.338 PRESSAVG: 128800 -27.3108 -23.1173 45.4701 -56.5271 21.2621 -136.71 0.127033 -68.9704 16.4717 GPRESSAVG: 128800 -25.9516 -10.871 47.1045 -58.0725 24.3274 -125.679 0.00899678 -63.3672 10.8602 TIMING: 128800 CPU: 764.521, 0.00578866/step Wall: 764.521, 0.00578866/step, 0.000321592 hours remaining, 245.269531 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: 128800 3583.1338 19025.6445 14894.4061 229.4824 -210094.5230 3833.0656 107.2824 0.0000 46911.2467 -121510.2616 269.5996 -168421.5082 -121180.6153 270.1361 84.4209 110.0360 754507.8451 3.4744 3.0787 PRESSURE: 128840 -175.726 -78.9932 -64.2626 -131.815 -101.139 -119.059 -21.3541 -182.001 -241.785 GPRESSURE: 128840 -185.457 -80.1916 -112.038 -80.9146 -6.49861 -42.1059 -24.7129 -150.171 -230.446 PRESSAVG: 128840 44.1446 42.4038 -1.28587 2.06906 -25.0262 -140.745 -8.34898 -145.825 -87.3424 GPRESSAVG: 128840 38.2365 28.7365 -8.72676 -1.97481 -26.3255 -148.517 -9.5947 -142.949 -78.1706 TIMING: 128840 CPU: 764.752, 0.00576842/step Wall: 764.752, 0.00576842/step, 0.000256374 hours remaining, 245.226562 MB of memory in use. ENERGY: 128840 3595.4041 18897.4960 14936.6331 216.3608 -209602.5539 3343.6170 109.6046 0.0000 47032.3043 -121471.1339 270.2953 -168503.4382 -121139.9649 270.3054 -172.8833 -140.8005 754660.4324 -22.7413 -22.0866 PRESSURE: 128880 279.225 -209.805 123.756 -183.292 -136.282 -95.5982 183.773 -149.869 144.837 GPRESSURE: 128880 286.412 -161.575 111.036 -148.663 -31.6427 -122.275 257.992 -159.409 114.265 PRESSAVG: 128880 77.9512 32.7256 -18.5779 13.7032 -68.968 -51.5169 39.9293 -108.487 -14.5723 GPRESSAVG: 128880 88.2723 48.7975 -15.0868 15.7276 -70.3409 -47.4751 39.384 -117.891 -24.2532 TIMING: 128880 CPU: 764.984, 0.00578306/step Wall: 764.984, 0.00578306/step, 0.000192769 hours remaining, 245.226562 MB of memory in use. ENERGY: 128880 3634.6397 18924.1646 14853.3026 209.8010 -210006.3931 3650.3870 107.8769 0.0000 47063.3245 -121562.8968 270.4736 -168626.2213 -121234.8946 269.8988 95.9265 123.0112 753120.2826 -1.8630 -2.1073 PRESSURE: 128920 -105.209 -22.3585 -17.1101 47.6229 -60.1105 -51.9648 42.2493 -96.4662 161.963 GPRESSURE: 128920 -66.4784 -35.8996 9.99856 -10.8412 -23.1413 -34.6058 71.2072 -167.403 188.118 PRESSAVG: 128920 -0.679191 -21.3439 -16.8022 30.889 -62.3413 -52.0398 45.7939 -111.733 39.5295 GPRESSAVG: 128920 -3.51718 -34.548 -11.5985 31.464 -64.2939 -53.9367 42.4231 -101.665 45.0214 TIMING: 128920 CPU: 765.216, 0.00581533/step Wall: 765.216, 0.00581534/step, 0.00012923 hours remaining, 245.269531 MB of memory in use. ENERGY: 128920 3563.4802 18823.8294 14872.5861 227.9806 -210086.6503 3687.8375 106.7569 0.0000 47369.4711 -121434.7085 272.2330 -168804.1796 -121104.8539 270.3213 -1.1190 32.8327 752838.5162 -7.8303 -7.5966 PRESSURE: 128960 -210.911 -40.0433 78.3877 57.1802 -40.9971 -21.5839 125.361 -32.9484 7.74475 GPRESSURE: 128960 -249.287 8.38229 100.765 115.413 -19.1533 -43.966 76.6705 -108.128 86.0281 PRESSAVG: 128960 -50.269 -61.8581 -10.4918 27.3011 -0.609785 33.5346 42.797 9.91105 1.76667 GPRESSAVG: 128960 -57.2276 -59.8017 -16.7192 20.7212 0.264621 25.556 43.2068 3.6522 5.65865 TIMING: 128960 CPU: 765.447, 0.00578339/step Wall: 765.447, 0.00578339/step, 6.42598e-05 hours remaining, 245.269531 MB of memory in use. ENERGY: 128960 3599.7602 18904.1251 14957.2434 211.7952 -209839.7241 3531.9660 113.6943 0.0000 47067.0452 -121454.0948 270.4950 -168521.1399 -121113.3164 269.9878 -81.3877 -60.8040 753821.5723 -16.3707 -17.1015 PRESSURE: 129000 -135.641 -88.797 57.9785 -69.0489 51.8249 -70.4798 96.8801 25.1331 -451.52 GPRESSURE: 129000 -92.1096 -53.5874 183.044 -9.79772 52.3472 -28.4258 0.878654 63.0346 -391.369 PRESSAVG: 129000 33.6392 -86.2991 54.1043 -31.1204 66.9126 77.1668 86.1222 117.67 -62.2459 GPRESSAVG: 129000 37.7844 -89.2228 59.9016 -24.1065 68.1876 90.5826 91.3634 118.689 -68.8704 TIMING: 129000 CPU: 765.682, 0.00587362/step Wall: 765.682, 0.00587362/step, 0 hours remaining, 245.269531 MB of memory in use. ENERGY: 129000 3573.0099 19047.4275 14977.1338 226.8431 -209968.7169 3598.1518 108.3735 0.0000 47009.7115 -121428.0658 270.1655 -168437.7774 -121099.6106 270.4978 -178.4451 -143.7105 753524.0473 12.7686 12.3672 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 129000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 129000 WRITING COORDINATES TO RESTART FILE AT STEP 129000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 129000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 274 TCL: Setting parameter langevinpistontemp to 274 TCL: Running for 600 steps PRESSURE: 129000 -134.474 -89.7114 59.2448 -69.9637 56.3194 -69.0368 98.1461 26.5759 -450.593 GPRESSURE: 129000 -91.6824 -53.5325 183.348 -9.74324 51.8492 -28.8321 1.18236 62.628 -391.044 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 129000 3573.0099 19047.4275 14977.1338 226.8431 -209968.7177 3598.1518 108.3735 0.0000 47008.5119 -121429.2663 270.1586 -168437.7782 -121100.5541 270.1586 -176.2493 -143.6256 753524.0473 -176.2493 -143.6256 PRESSURE: 129040 461.934 -70.3945 -123.116 -87.0989 43.9833 2.58798 -26.5297 153.703 361.391 GPRESSURE: 129040 446.406 -99.371 -212.156 -71.8876 123.274 -64.7942 114.569 177.926 387.724 PRESSAVG: 129040 17.3063 6.77899 1.40169 4.38445 81.8737 -125.988 77.5476 4.77416 55.8542 GPRESSAVG: 129040 12.8036 8.15996 -10.7787 4.41623 83.5338 -130.638 80.6227 -1.11235 59.7446 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129040 CPU: 766.434, 0.00576989/step Wall: 766.434, 0.00576989/step, 0.000897538 hours remaining, 245.269531 MB of memory in use. ENERGY: 129040 3617.5690 18984.4511 14944.7000 220.6091 -210008.6814 3864.1145 113.1438 0.0000 46958.8564 -121305.2375 269.8732 -168264.0939 -120982.1702 270.1150 289.1028 319.1344 753139.6522 51.6781 52.0273 PRESSURE: 129080 111.057 47.0058 106.696 -10.4806 179.033 -86.3969 200.261 90.8544 -43.2724 GPRESSURE: 129080 175.799 41.7275 88.068 -26.8745 173.312 -134.346 150.625 41.9235 -0.0992571 PRESSAVG: 129080 -5.90144 26.953 -151.671 -3.76968 -57.8701 -170.733 -47.3825 -1.10433 21.051 GPRESSAVG: 129080 1.18115 26.2468 -148.394 -2.2664 -64.1372 -168.23 -56.2073 -3.83181 19.4545 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129080 CPU: 766.664, 0.00575009/step Wall: 766.664, 0.0057501/step, 0.00083057 hours remaining, 245.230469 MB of memory in use. ENERGY: 129080 3628.2381 18993.6789 14912.7137 230.3009 -210003.3361 3804.2676 118.9005 0.0000 47043.1040 -121272.1324 270.3574 -168315.2364 -120951.4498 270.0237 82.2725 116.3373 754020.2684 -14.2402 -14.5005 PRESSURE: 129120 370.805 -28.3416 -145.924 -109.272 241.066 144.178 -76.6702 156.894 451.8 GPRESSURE: 129120 376.165 33.5186 -129.759 -91.0393 361.162 133.669 -111.212 146.444 405.99 PRESSAVG: 129120 -55.0668 -9.85063 -99.369 -87.9061 -7.33223 -61.0361 -32.5455 29.4498 37.2004 GPRESSAVG: 129120 -59.2036 -9.94895 -93.1185 -86.6432 0.559514 -70.1189 -27.134 46.0023 33.2245 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129120 CPU: 766.893, 0.00570925/step Wall: 766.893, 0.00570925/step, 0.000761233 hours remaining, 245.230469 MB of memory in use. ENERGY: 129120 3608.5239 18911.1725 14952.8044 217.3110 -210114.7413 3824.2729 102.7521 0.0000 47243.0552 -121254.8492 271.5065 -168497.9044 -120924.3279 270.5570 354.5569 381.1059 753510.9778 -8.3995 -8.4732 PRESSURE: 129160 207.475 98.8141 16.3366 76.3743 241.505 -43.4138 84.0862 -156.97 732.689 GPRESSURE: 129160 309.381 -23.673 -5.83944 92.8194 299.949 -45.8567 139.614 -202.314 682.543 PRESSAVG: 129160 -18.9732 66.699 -14.83 17.6687 55.2936 -5.01131 47.9849 -58.8903 41.3747 GPRESSAVG: 129160 -17.3809 67.1074 -14.3863 11.8821 53.5866 -0.616852 45.6728 -73.8979 41.6276 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129160 CPU: 767.121, 0.00571618/step Wall: 767.121, 0.00571619/step, 0.000698645 hours remaining, 245.230469 MB of memory in use. ENERGY: 129160 3621.6145 18977.1119 14965.9512 209.4904 -209940.9004 3734.3096 101.0056 0.0000 47203.2479 -121128.1694 271.2777 -168331.4173 -120804.9080 270.7107 393.8896 430.6241 752833.5535 25.8984 25.9444 PRESSURE: 129200 -267.021 53.9763 -96.1994 63.9438 128.356 46.0482 -7.50672 -119.398 265.234 GPRESSURE: 129200 -122.508 118.421 -82.3479 44.0791 105.021 57.8719 -56.313 -98.4535 211.456 PRESSAVG: 129200 4.41478 25.6236 -105.329 19.4845 57.1442 -26.2041 -27.6775 -180.022 -51.4897 GPRESSAVG: 129200 5.16305 19.1005 -113.794 31.5023 51.4333 -25.89 -28.4198 -179.456 -45.4516 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129200 CPU: 767.351, 0.0057493/step Wall: 767.351, 0.0057493/step, 0.000638811 hours remaining, 245.230469 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: 129200 3700.7734 18970.0809 14936.0755 237.1394 -209623.5762 3517.0087 107.9818 0.0000 47050.8209 -121103.6954 270.4017 -168154.5163 -120777.4363 270.7149 42.1895 64.6562 753750.7670 3.3564 3.7149 PRESSURE: 129240 -159.337 -133.565 -168.956 -76.3423 -350.557 65.3374 -56.8057 -86.9635 -243.498 GPRESSURE: 129240 -168.403 -178.481 -169.529 -91.3022 -338.519 142.247 -48.744 -221.748 -131.239 PRESSAVG: 129240 135.912 -38.2462 -102.739 6.1087 -169.5 107.477 -5.31081 -48.9499 -4.20714 GPRESSAVG: 129240 124.646 -27.9251 -94.5698 -16.7637 -161.865 111.292 -2.05654 -45.2128 -0.866691 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129240 CPU: 767.582, 0.00577045/step Wall: 767.582, 0.00577044/step, 0.000577044 hours remaining, 245.230469 MB of memory in use. ENERGY: 129240 3623.4073 19003.9645 14872.0225 221.9249 -209495.6337 3523.2164 115.2334 0.0000 46970.3065 -121165.5581 269.9390 -168135.8646 -120833.5085 270.3195 -251.1309 -212.7204 754889.9917 -12.5983 -12.6951 PRESSURE: 129280 -32.775 -96.7996 18.9608 -92.2316 -5.22154 -215.998 124.978 -296.638 -65.9173 GPRESSURE: 129280 84.7906 -105.946 44.4341 16.7106 46.6855 -194.279 -0.373287 -289.267 -161.697 PRESSAVG: 129280 -28.2369 53.4203 -95.7855 86.5122 -23.0566 42.4412 22.9306 -71.2636 73.9938 GPRESSAVG: 129280 -15.2318 47.5682 -89.4885 106.558 -24.8322 34.42 8.42534 -64.1711 63.0301 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129280 CPU: 767.813, 0.00576156/step Wall: 767.813, 0.00576156/step, 0.000512139 hours remaining, 245.230469 MB of memory in use. ENERGY: 129280 3598.3123 19042.5102 14887.8086 226.4128 -209770.2922 3614.3345 104.2989 0.0000 47156.9476 -121139.6673 271.0116 -168296.6150 -120813.1666 270.1189 -34.6380 -10.0736 754523.1496 7.5668 7.6553 PRESSURE: 129320 145.963 -205.002 -103.005 -158.497 153.766 272.063 -111.663 285.653 65.7783 GPRESSURE: 129320 189.701 -203.11 -55.3938 -141.775 164.187 307.683 -152.375 207.386 113.625 PRESSAVG: 129320 -28.7224 86.3029 11.3605 97.4427 -29.0798 41.8041 67.2859 6.88017 -70.2539 GPRESSAVG: 129320 -30.8408 83.8623 0.69829 88.1487 -28.0284 52.1582 77.5009 4.5169 -68.8498 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129320 CPU: 768.044, 0.00577667/step Wall: 768.044, 0.00577667/step, 0.000449297 hours remaining, 245.230469 MB of memory in use. ENERGY: 129320 3565.5071 19028.3133 14943.5309 227.5981 -210039.9489 3954.8838 110.0837 0.0000 47067.7819 -121142.2501 270.4992 -168210.0320 -120809.7064 270.4760 121.8357 155.8377 754390.6937 -42.6854 -42.5730 PRESSURE: 129360 152.043 -112.903 115.225 -30.0922 180.013 -333.237 58.6569 -297.236 -225.023 GPRESSURE: 129360 203.228 7.0768 76.0656 -119.871 203.006 -307.04 14.7911 -101.482 -228.95 PRESSAVG: 129360 28.2533 -53.9527 82.7119 16.1074 -107.138 18.1522 40.5152 56.4673 14.1232 GPRESSAVG: 129360 21.736 -46.4262 83.4954 24.5957 -109.787 9.62066 43.4095 52.5872 20.9876 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129360 CPU: 768.273, 0.00573765/step Wall: 768.273, 0.00573765/step, 0.00038251 hours remaining, 245.269531 MB of memory in use. ENERGY: 129360 3644.2898 18957.5238 14936.1370 213.1372 -209855.3225 3790.3564 120.6563 0.0000 47177.5426 -121015.6793 271.1300 -168193.2219 -120692.9107 270.5154 35.6777 59.0946 755363.0413 -21.5870 -22.3544 PRESSURE: 129400 33.7468 26.8126 -209.772 96.0682 -156.194 218.991 -232.392 226.029 -216.078 GPRESSURE: 129400 68.2508 115.059 -223.827 -34.0395 -223.114 200.213 -26.8985 108.509 -99.1358 PRESSAVG: 129400 14.7441 -100.656 43.7765 -21.6403 -54.5933 -21.8105 -7.97725 4.63878 -40.3901 GPRESSAVG: 129400 20.9967 -105.898 43.5664 -27.5316 -56.3425 -7.54787 -6.70478 -5.2462 -42.4387 TIMING: 129400 CPU: 768.502, 0.00571851/step Wall: 768.502, 0.00571851/step, 0.000317695 hours remaining, 245.269531 MB of memory in use. ENERGY: 129400 3711.5467 18877.3408 14906.4045 221.1736 -209698.2899 3727.6087 114.9173 0.0000 47028.6373 -121110.6609 270.2742 -168139.2983 -120780.3231 270.4872 -112.8419 -84.6665 756165.3900 -26.7464 -25.9282 PRESSURE: 129440 -53.8297 -80.8933 -154.171 -60.8308 -434.126 -245.025 -127.145 -258.786 -279.152 GPRESSURE: 129440 -62.7428 -121.939 -112.946 -73.367 -283.557 -209.326 -73.0469 -243.038 -341.949 PRESSAVG: 129440 25.5254 -91.0938 -74.1696 -38.771 -105.609 35.202 -65.5756 22.1068 37.9205 GPRESSAVG: 129440 22.0777 -88.4444 -58.3685 -41.0181 -97.163 24.3852 -70.8357 28.2421 30.5274 TIMING: 129440 CPU: 768.73, 0.00569524/step Wall: 768.73, 0.00569524/step, 0.000253122 hours remaining, 245.269531 MB of memory in use. ENERGY: 129440 3647.8535 18949.0008 14860.0091 231.4838 -209920.4007 3825.9712 115.6167 0.0000 47109.4183 -121181.0473 270.7385 -168290.4657 -120847.6514 269.9919 -255.7027 -229.4164 756543.5356 -14.0543 -14.8526 PRESSURE: 129480 -266.927 -81.8107 -188.711 -112.001 173.615 33.9683 -120.621 24.8494 -529.228 GPRESSURE: 129480 -231.185 -81.0232 -271.236 15.2495 163.701 64.6819 -141.151 71.4589 -463.996 PRESSAVG: 129480 -76.8518 -84.3264 -113.954 -90.4751 63.6393 -4.6216 -67.5158 -31.5596 -29.3734 GPRESSAVG: 129480 -74.1038 -79.042 -132.608 -81.5103 50.7434 -8.77661 -63.2221 -26.138 -18.5447 TIMING: 129480 CPU: 768.959, 0.00572386/step Wall: 768.959, 0.00572386/step, 0.000190795 hours remaining, 245.269531 MB of memory in use. ENERGY: 129480 3648.3341 18919.8153 14891.5397 225.2323 -209778.6563 3711.7144 116.1153 0.0000 47071.8691 -121194.0362 270.5227 -168265.9053 -120854.6465 269.8754 -207.5132 -177.1596 755889.0694 -14.1953 -13.9683 PRESSURE: 129520 45.9033 -191.402 -109.132 -236.777 263.927 -188.385 -89.6527 -154.502 -130.456 GPRESSURE: 129520 72.1796 -135.032 -20.2997 -233.67 259.639 -283.186 -96.3103 -97.0514 -80.1151 PRESSAVG: 129520 18.2324 -6.27182 -122.226 -43.3614 35.7856 -81.4502 -74.7494 -78.2155 -1.1726 GPRESSAVG: 129520 19.4403 -16.5289 -117.415 -45.3292 41.4543 -75.7158 -73.5733 -76.3052 -7.94553 TIMING: 129520 CPU: 769.188, 0.00573707/step Wall: 769.188, 0.00573707/step, 0.00012749 hours remaining, 245.269531 MB of memory in use. ENERGY: 129520 3597.8968 18990.5150 14887.9944 222.4532 -210031.7978 3901.2304 119.3027 0.0000 47125.7560 -121186.6494 270.8324 -168312.4055 -120855.9483 270.6130 59.7914 83.9013 755217.4130 17.6152 17.6497 PRESSURE: 129560 67.6593 105.536 -94.1374 48.9152 139.5 57.4736 -107.389 95.3237 117.784 GPRESSURE: 129560 133.523 221.666 -130.267 144.398 128.363 -32.8358 -163.689 202.544 162.146 PRESSAVG: 129560 -34.6271 3.82136 37.0179 -58.7478 -24.4247 -0.0240105 29.5684 40.7257 -51.7796 GPRESSAVG: 129560 -35.9188 17.6354 35.6423 -66.5408 -19.9704 -5.0641 21.2409 30.3643 -53.4108 TIMING: 129560 CPU: 769.418, 0.00575031/step Wall: 769.418, 0.00575031/step, 6.38923e-05 hours remaining, 245.269531 MB of memory in use. ENERGY: 129560 3611.5625 19123.7828 14902.4370 211.3625 -210051.7492 3947.8299 109.6928 0.0000 46981.9048 -121163.1768 270.0057 -168145.0816 -120839.8812 270.4566 108.3144 141.3439 754976.4288 -36.9438 -36.4334 PRESSURE: 129600 309.501 95.3748 134.679 116.362 134.783 -156.179 87.294 -162.032 559.183 GPRESSURE: 129600 371.67 50.0755 221.585 66.6741 128.628 -119.041 107.397 -200.321 584.883 PRESSAVG: 129600 -15.2277 29.6403 57.2065 13.4179 -31.8232 -11.5674 23.4223 13.8609 -33.1416 GPRESSAVG: 129600 -15.0578 23.0365 70.2213 7.64091 -33.8481 -8.18881 26.0257 11.9985 -32.3175 TIMING: 129600 CPU: 769.649, 0.00577658/step Wall: 769.649, 0.00577658/step, 0 hours remaining, 245.269531 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: 129600 3616.1430 19022.1243 14899.4033 230.4929 -210389.2181 4241.5529 114.5439 0.0000 47229.2699 -121035.6878 271.4273 -168264.9578 -120709.1419 270.9974 334.4888 361.7270 754017.2183 -26.7308 -27.0745 TCL: Setting parameter langevintemp to 275 TCL: Setting parameter langevinpistontemp to 275 TCL: Running for 600 steps PRESSURE: 129600 308.718 99.5675 133.071 120.554 134.511 -156.946 85.6861 -162.799 560.071 GPRESSURE: 129600 371.935 51.0911 221.637 67.6895 129.22 -119.699 107.449 -200.979 584.522 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 129600 3616.1430 19022.1243 14899.4033 230.4929 -210389.2181 4241.5530 114.5439 0.0000 47228.0789 -121036.8788 271.4204 -168264.9577 -120713.8561 271.4204 334.4334 361.8923 754017.2183 334.4334 361.8923 PRESSURE: 129640 12.4353 14.966 128.466 49.2943 -277.63 74.5726 116.06 -40.2587 337.976 GPRESSURE: 129640 58.0868 60.6386 109.417 62.8819 -274.182 -5.65435 28.9346 100.518 377.807 PRESSAVG: 129640 58.9775 17.2318 144.544 58.5352 -49.4064 13.8067 110.592 -48.6885 -18.4472 GPRESSAVG: 129640 62.4572 16.4632 128.483 61.4816 -51.4687 13.0551 117.467 -25.6075 -19.4311 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129640 CPU: 769.891, 0.0057403/step Wall: 769.891, 0.0057403/step, 0.000892936 hours remaining, 245.269531 MB of memory in use. ENERGY: 129640 3620.9506 19002.3059 14907.7146 227.0816 -209842.0619 3949.8417 113.2937 0.0000 47095.1742 -120925.6995 270.6566 -168020.8736 -120593.6763 271.5473 24.2602 53.9041 754551.6755 -2.9587 -2.8142 PRESSURE: 129680 203.314 -34.6164 -73.6786 25.3296 34.6874 -101.305 -75.9115 -242.43 -458.4 GPRESSURE: 129680 279.414 -34.7926 -102.071 -99.3574 56.3775 39.2803 -119.478 -168.158 -473.032 PRESSAVG: 129680 131.491 -86.5121 -16.4104 -41.904 -34.8578 9.73547 -12.2056 -122.586 -71.149 GPRESSAVG: 129680 128.482 -82.258 -22.754 -37.4476 -34.6223 10.1977 -14.1152 -137.457 -69.0216 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129680 CPU: 770.12, 0.00572325/step Wall: 770.12, 0.00572324/step, 0.000826691 hours remaining, 245.269531 MB of memory in use. ENERGY: 129680 3683.4528 18970.0780 14879.3019 225.9489 -209891.0853 3781.6577 113.3715 0.0000 47350.9217 -120886.3528 272.1264 -168237.2745 -120556.5749 271.2332 -73.4664 -45.7469 754537.7246 8.4946 8.2792 PRESSURE: 129720 63.3231 -124.892 -24.3426 -28.6704 30.0079 52.836 -38.2601 0.629488 -19.4749 GPRESSURE: 129720 10.7977 -122.897 -3.30821 -12.596 45.2279 0.21741 -72.4307 -115.468 97.3444 PRESSAVG: 129720 91.5539 -114.699 28.2319 -33.8586 -10.1296 65.6009 13.1626 -39.7461 -19.2129 GPRESSAVG: 129720 91.7591 -116.022 41.767 -34.7009 -6.76148 61.2023 -0.176447 -36.0826 -22.0919 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129720 CPU: 770.349, 0.00571084/step Wall: 770.349, 0.00571084/step, 0.000761446 hours remaining, 245.269531 MB of memory in use. ENERGY: 129720 3652.3079 19067.5615 14841.0892 226.4740 -209443.9635 3502.6357 114.6898 0.0000 47176.5576 -120862.6479 271.1243 -168039.2055 -120533.2608 271.3307 24.6187 51.1233 755456.4613 20.7371 20.9686 PRESSURE: 129760 89.1753 15.4194 -20.7728 79.7546 -66.5084 1.15536 -3.76231 -20.881 -163.442 GPRESSURE: 129760 148.692 -82.726 -27.0267 63.896 -38.5523 36.7371 136.196 -59.1139 -154.975 PRESSAVG: 129760 -39.9412 -73.4259 -9.08811 15.8966 -61.1655 35.8986 -12.3299 0.725689 -43.3117 GPRESSAVG: 129760 -39.8516 -73.7565 -9.85911 14.4184 -63.6756 33.1505 0.84296 -0.664522 -41.5531 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129760 CPU: 770.579, 0.005763/step Wall: 770.579, 0.005763/step, 0.000704366 hours remaining, 245.269531 MB of memory in use. ENERGY: 129760 3662.7734 19041.6525 14810.6053 226.2364 -209502.6055 3571.9521 114.0170 0.0000 47201.0935 -120874.2752 271.2653 -168075.3687 -120556.2083 271.1835 -46.9250 -14.9450 756462.2812 -48.1395 -48.3601 PRESSURE: 129800 89.062 120.64 104.827 139.426 406.672 -359.757 125.025 -351.728 263.768 GPRESSURE: 129800 31.3882 98.4972 122.304 64.1522 438.727 -388.67 111.189 -229.729 378.417 PRESSAVG: 129800 -43.3201 -86.629 64.2456 -48.2322 110.14 -64.0041 95.6707 -59.3481 47.3476 GPRESSAVG: 129800 -46.5672 -94.5815 60.5907 -49.6472 111.388 -56.4429 102.538 -55.1292 48.4581 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129800 CPU: 770.81, 0.00577896/step Wall: 770.81, 0.00577896/step, 0.000642106 hours remaining, 245.226562 MB of memory in use. ENERGY: 129800 3616.4686 19097.5927 14833.8316 235.3357 -210078.3772 4177.8256 114.6507 0.0000 47202.0677 -120800.6046 271.2709 -168002.6723 -120478.6110 271.5946 253.1673 282.8442 755810.3888 38.0557 37.7597 PRESSURE: 129840 -459.26 -26.3303 68.3757 -49.0464 -27.7808 220.691 76.1406 204.583 -11.3776 GPRESSURE: 129840 -350.979 -23.2276 32.2234 -17.721 -25.2841 263.118 49.6364 270.344 -27.8717 PRESSAVG: 129840 -156.596 42.3625 32.7464 42.8058 202.264 53.979 34.2142 41.0661 63.3088 GPRESSAVG: 129840 -153.258 41.3772 34.8369 54.6313 200.589 51.1793 22.0764 35.1821 61.526 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129840 CPU: 771.04, 0.00574594/step Wall: 771.04, 0.00574593/step, 0.000574593 hours remaining, 245.226562 MB of memory in use. ENERGY: 129840 3623.9659 19052.0210 14826.8014 227.1709 -209893.9692 3913.9584 109.9398 0.0000 47344.9558 -120795.1559 272.0921 -168140.1117 -120461.9302 271.7856 -166.1395 -134.7114 756334.2209 36.3258 36.2857 PRESSURE: 129880 -547.46 -93.9064 2.68475 -152.425 -172.459 -86.8125 1.94238 -119.504 -15.2926 GPRESSURE: 129880 -533.374 -20.3594 0.687507 -301.49 -117.827 -86.2319 -14.6994 -206.01 -2.17537 PRESSAVG: 129880 -138.918 -26.5277 -35.6722 -73.1311 75.5724 21.6464 -32.3487 8.07636 5.71079 GPRESSAVG: 129880 -146.186 -20.8437 -38.2758 -85.6843 81.5302 20.07 -26.0749 16.7661 5.59504 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129880 CPU: 771.269, 0.00572973/step Wall: 771.269, 0.00572974/step, 0.000509311 hours remaining, 245.226562 MB of memory in use. ENERGY: 129880 3644.4133 19080.7247 14823.0310 244.2634 -209774.0973 3750.8539 109.3149 0.0000 47377.3218 -120744.1743 272.2781 -168121.4962 -120415.1564 271.8065 -245.0705 -217.7920 756790.2841 -19.2117 -19.6870 PRESSURE: 129920 175.809 -84.728 261.75 -121.747 274.745 -138.845 298.82 -71.2802 -383.338 GPRESSURE: 129920 228.813 4.45528 295.219 -117.614 288.753 -164.615 239.044 -101.149 -344.128 PRESSAVG: 129920 9.26487 -11.2741 54.9645 -63.9415 133.9 -62.7675 78.8622 -50.5184 20.2694 GPRESSAVG: 129920 12.3577 -7.44964 59.3075 -65.181 129.424 -62.887 70.1861 -62.5088 21.9987 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129920 CPU: 771.498, 0.00572061/step Wall: 771.498, 0.00572061/step, 0.000444936 hours remaining, 245.226562 MB of memory in use. ENERGY: 129920 3689.0826 19105.6237 14917.7223 218.9950 -209583.5703 3797.4926 115.8579 0.0000 47029.3021 -120709.4941 270.2780 -167738.7962 -120371.3769 271.3691 22.4051 57.8127 756636.4509 54.4780 54.5935 PRESSURE: 129960 -265.8 18.63 59.9839 75.2546 -178.327 -75.8611 101.459 14.5942 -102.834 GPRESSURE: 129960 -300.735 16.9209 95.9017 20.1349 -161.694 -75.3124 51.6788 3.44872 -14.2862 PRESSAVG: 129960 -67.0061 12.9577 17.2462 23.8495 -12.1247 -135.52 57.8916 -39.1804 -33.4067 GPRESSAVG: 129960 -65.601 15.7198 16.8018 23.6728 -15.5331 -136.349 63.0819 -38.622 -32.6371 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129960 CPU: 771.725, 0.00567163/step Wall: 771.725, 0.00567163/step, 0.000378109 hours remaining, 245.269531 MB of memory in use. ENERGY: 129960 3661.8439 19114.3256 14885.2478 229.4477 -209212.6701 3467.0350 115.4561 0.0000 47113.7827 -120625.5313 270.7636 -167739.3141 -120297.8132 270.6939 -182.3203 -158.9051 756943.6616 -37.5125 -37.9237 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 130000 WRITING COORDINATES TO RESTART FILE AT STEP 130000 FINISHED WRITING RESTART COORDINATES PRESSURE: 130000 -3.73208 -314.723 123.559 -223.698 -302.807 -149.88 139.141 -135.035 -28.7272 GPRESSURE: 130000 58.5 -230.345 116.594 -177.618 -274.898 -114.976 3.70818 -238.525 -20.4477 PRESSAVG: 130000 8.671 -78.6863 -36.8639 -5.71262 43.3583 -166.073 -9.4665 -114.57 -13.132 GPRESSAVG: 130000 5.61125 -76.6755 -36.6834 -1.27089 47.4896 -161.493 -9.93421 -113.948 -12.9146 TIMING: 130000 CPU: 772.254, 0.0132126/step Wall: 772.254, 0.0132126/step, 0.000734035 hours remaining, 245.269531 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: 130000 3693.3637 18927.3615 14873.2011 228.9101 -209669.5124 3744.8245 109.6934 0.0000 47502.4829 -120589.6752 272.9974 -168092.1580 -120251.2986 272.1284 -111.7555 -78.9486 754419.9529 12.9658 13.3954 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 130000 WRITING VELOCITIES TO RESTART FILE AT STEP 130000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 130040 89.5404 -27.4231 136.725 40.6404 213.462 -30.9113 174.197 -11.1899 -54.3944 GPRESSURE: 130040 142.249 -42.3721 210.19 -24.5082 235.571 11.4938 119.959 78.7569 -50.3859 PRESSAVG: 130040 93.4783 -41.1487 -20.532 45.0515 -80.6519 -11.895 8.39994 -4.49158 8.11747 GPRESSAVG: 130040 101.017 -47.791 -14.4668 48.0496 -82.2228 -11.173 -0.71354 -4.28601 1.86957 TIMING: 130040 CPU: 772.547, 0.00733392/step Wall: 772.547, 0.00733393/step, 0.000325952 hours remaining, 245.269531 MB of memory in use. ENERGY: 130040 3694.9468 19094.0314 14943.3959 242.2016 -209513.4250 3754.6564 113.4528 0.0000 47079.4052 -120591.3348 270.5660 -167670.7400 -120266.1104 271.9641 82.8693 109.1444 756031.0298 6.9813 6.8880 PRESSURE: 130080 -66.1748 113.483 -107.786 86.9195 33.578 -0.998946 -79.2408 32.1188 145.098 GPRESSURE: 130080 -47.8487 89.6316 -110.657 188.898 108.511 -93.209 77.315 93.134 156.502 PRESSAVG: 130080 6.23824 -9.70102 87.4151 21.2251 22.7542 -41.3075 124.35 -11.7517 -69.1028 GPRESSAVG: 130080 -2.37088 -13.3251 75.1633 18.4116 28.6477 -48.0438 135.72 -7.98076 -68.2395 TIMING: 130080 CPU: 772.774, 0.00567358/step Wall: 772.774, 0.00567357/step, 0.000189119 hours remaining, 245.269531 MB of memory in use. ENERGY: 130080 3710.6969 18970.3601 14914.3748 226.2828 -209345.1636 3567.8793 109.6236 0.0000 47386.5326 -120459.4134 272.3311 -167845.9460 -120134.9269 271.8538 37.5005 72.3882 756318.8989 -13.3701 -13.9876 PRESSURE: 130120 -133.971 70.457 288.767 -41.8809 28.542 90.2207 273.139 94.5909 30.7895 GPRESSURE: 130120 -75.7942 -74.0391 255.04 -64.7865 11.385 83.473 146.965 -20.1637 61.3258 PRESSAVG: 130120 1.60799 36.23 -34.845 -40.2787 -7.01442 -23.362 -32.8537 0.564364 16.303 GPRESSAVG: 130120 6.72799 30.5608 -23.2228 -35.9226 -11.442 -15.7711 -35.8169 -2.33784 17.1668 TIMING: 130120 CPU: 773.003, 0.00571544/step Wall: 773.003, 0.00571544/step, 0.00012701 hours remaining, 245.269531 MB of memory in use. ENERGY: 130120 3604.6976 19154.1698 14881.4882 226.0084 -209511.9604 3692.0778 116.7194 0.0000 47366.7414 -120470.0578 272.2173 -167836.7992 -120154.0082 271.9827 -24.8797 -1.0278 756381.6441 3.6322 4.1509 PRESSURE: 130160 -353.971 1.94933 -57.5976 -120.948 -88.1091 -78.5764 -122.786 -150.392 -161.361 GPRESSURE: 130160 -361.086 42.6446 -74.1654 -108.679 33.7644 -61.0704 -146.4 -161.558 -179.01 PRESSAVG: 130160 -68.8217 7.51787 -32.2868 -110.536 170.124 -20.8656 -67.3578 -45.1522 85.2584 GPRESSAVG: 130160 -65.7316 13.3494 -36.8561 -110.637 164.065 -27.7928 -72.7008 -30.7997 87.2855 TIMING: 130160 CPU: 773.232, 0.00572334/step Wall: 773.232, 0.00572334/step, 6.35927e-05 hours remaining, 245.273438 MB of memory in use. ENERGY: 130160 3667.5940 18964.7800 14913.8360 226.3508 -209775.7764 3815.8724 116.6726 0.0000 47504.9290 -120565.7416 273.0115 -168070.6706 -120235.7952 272.2618 -201.1471 -168.7769 756624.2740 62.1870 61.8730 PRESSURE: 130200 72.7059 -75.6407 -67.2022 -185.499 195.458 -7.95407 -100.105 -72.2604 61.1705 GPRESSURE: 130200 101.246 -19.3695 -80.3593 -224.598 233.508 31.3548 -49.5217 -169.467 89.9729 PRESSAVG: 130200 -73.8964 -4.0567 -39.4289 -123.156 85.3204 84.6925 -93.3761 15.7818 -11.6369 GPRESSAVG: 130200 -77.8878 0.149453 -41.2689 -130.721 90.952 86.996 -93.4374 3.57305 -12.2886 TIMING: 130200 CPU: 773.459, 0.00568787/step Wall: 773.459, 0.00568787/step, 0 hours remaining, 245.273438 MB of memory in use. ENERGY: 130200 3613.3375 18920.6040 14944.6997 228.4752 -209879.4074 4118.4243 106.3288 0.0000 47370.6320 -120576.9059 272.2397 -167947.5379 -120240.0817 272.1703 109.7780 141.5757 755842.2314 -0.0710 0.2585 TCL: Setting parameter langevintemp to 276 TCL: Setting parameter langevinpistontemp to 276 TCL: Running for 600 steps PRESSURE: 130200 70.7537 -75.9196 -65.522 -185.778 198.072 -7.98862 -98.4246 -72.2949 64.1959 GPRESSURE: 130200 101.563 -19.5524 -80.3464 -224.78 233.808 30.4865 -49.5088 -170.335 89.3448 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 130200 3613.3375 18920.6040 14944.6997 228.4752 -209879.4074 4118.4243 106.3288 0.0000 47369.4188 -120578.1191 272.2327 -167947.5379 -120242.6913 272.2327 111.0070 141.5719 755842.2314 111.0070 141.5719 PRESSURE: 130240 -224.723 -108.698 74.7782 -182.1 216.492 203.371 95.0088 162.156 -374.757 GPRESSURE: 130240 -243.603 -55.1598 -28.5886 -165.683 212.951 198.517 154.065 113.701 -284.586 PRESSAVG: 130240 -94.3488 33.072 -64.5403 -57.8018 -15.5799 75.8033 -77.2327 17.7114 -14.7603 GPRESSAVG: 130240 -96.8169 26.5316 -69.1953 -48.3263 -16.6028 81.7168 -62.5393 21.3565 -10.9534 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 130240 CPU: 773.702, 0.00575751/step Wall: 773.702, 0.00575751/step, 0.000895612 hours remaining, 245.273438 MB of memory in use. ENERGY: 130240 3705.3854 18965.2427 14929.6807 225.9378 -209633.3783 3874.8618 104.5439 0.0000 47391.3769 -120436.3491 272.3589 -167827.7260 -120110.9795 271.9407 -127.6630 -105.0790 757066.4158 -41.5630 -41.4577 PRESSURE: 130280 -196.871 143.531 -226.563 55.295 155.646 -47.9285 -135.198 -37.9167 -124.742 GPRESSURE: 130280 -198.03 94.834 -152.212 116.294 197.936 -141.563 -205.18 -24.4991 -64.5768 PRESSAVG: 130280 -59.5396 109.777 -122.841 24.4238 94.5481 73.4874 -55.0529 62.6935 -27.982 GPRESSAVG: 130280 -59.0711 114.989 -120.755 17.281 95.8956 76.864 -52.5762 63.1858 -28.8896 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 130280 CPU: 773.932, 0.00574646/step Wall: 773.932, 0.00574646/step, 0.000830044 hours remaining, 245.273438 MB of memory in use. ENERGY: 130280 3651.9627 19127.6812 14938.0501 241.0965 -209754.9486 4051.6643 113.7265 0.0000 47243.4958 -120387.2715 271.5090 -167630.7673 -120067.5732 272.5963 -55.3221 -21.5569 757284.1072 2.3422 2.6450 PRESSURE: 130320 38.0307 51.7764 -125.693 -1.46219 71.2715 -89.9479 -105.839 -60.6298 -101.907 GPRESSURE: 130320 67.4704 44.8336 -97.5926 51.0489 99.8793 -71.4383 -149.567 -64.3838 -101.852 PRESSAVG: 130320 -22.451 103.411 -72.3378 34.9184 -22.2027 -0.985443 -20.2758 13.8145 -22.7815 GPRESSAVG: 130320 -16.7476 107.07 -65.4076 33.159 -28.3082 -3.76913 -37.9235 11.8848 -23.0756 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 130320 CPU: 774.161, 0.00572626/step Wall: 774.161, 0.00572626/step, 0.000763502 hours remaining, 245.273438 MB of memory in use. ENERGY: 130320 3610.2657 19052.1295 14919.2119 226.1624 -209843.0593 3993.3641 114.1143 0.0000 47496.2726 -120431.5388 272.9617 -167927.8113 -120112.1202 272.6173 2.4652 21.8326 757021.8813 -22.4784 -22.7105 PRESSURE: 130360 -3.72889 19.9467 226.801 -7.52838 170.708 -47.1424 255.064 10.981 -200.15 GPRESSURE: 130360 -14.8361 -46.9776 246.479 103.706 199.019 -89.0147 263.958 -34.3522 -123.352 PRESSAVG: 130360 -61.2724 155.23 30.7655 113.555 42.141 -35.6335 58.3561 14.3048 25.5686 GPRESSAVG: 130360 -63.4843 142.566 35.8484 122.394 47.9925 -43.5541 54.0322 17.8967 21.4021 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 130360 CPU: 774.391, 0.00576692/step Wall: 774.391, 0.00576692/step, 0.000704845 hours remaining, 245.273438 MB of memory in use. ENERGY: 130360 3657.3093 19164.5731 14941.4315 234.0528 -209990.2775 4093.0055 119.1123 0.0000 47378.9686 -120401.8244 272.2876 -167780.7930 -120077.8384 272.5856 -11.0569 20.2768 755190.7051 2.1457 1.9701 PRESSURE: 130400 74.5366 -102.482 20.6012 -95.2225 48.5252 64.3848 57.9326 103.919 476.628 GPRESSURE: 130400 112.093 -54.4696 79.4807 -31.316 30.679 113.944 224.279 116.041 530.99 PRESSAVG: 130400 110.576 25.7336 -7.11547 19.9779 -37.8724 79.5565 7.00333 125.272 32.5397 GPRESSAVG: 130400 111.19 41.1283 -10.9167 9.02783 -36.4871 88.1802 17.2749 120.726 31.826 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 130400 CPU: 774.619, 0.00568273/step Wall: 774.619, 0.00568273/step, 0.000631414 hours remaining, 245.273438 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: 130400 3725.4989 18920.7017 14892.9267 214.7800 -209577.1209 3693.3186 116.2731 0.0000 47614.5767 -120399.0451 273.6416 -168013.6218 -120073.5457 272.4880 199.8966 224.5873 754926.5719 35.0811 35.5095 PRESSURE: 130440 -144.638 -23.2585 180.218 -30.8628 277.078 225.405 224.409 236.277 -281.626 GPRESSURE: 130440 -158.668 -8.76276 197.978 -143.452 323.501 170.42 48.009 169.842 -215.291 PRESSAVG: 130440 -110.698 -0.828863 16.9167 -2.15617 60.3781 66.3124 72.1104 82.3472 -35.8387 GPRESSAVG: 130440 -114.36 -6.29351 16.4414 -2.8274 58.1537 70.4652 64.7387 76.4106 -29.9311 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 130440 CPU: 774.849, 0.00576141/step Wall: 774.849, 0.00576141/step, 0.000576141 hours remaining, 245.273438 MB of memory in use. ENERGY: 130440 3673.5471 19103.5220 14905.8533 214.8059 -209665.3959 3698.4020 114.0818 0.0000 47563.8106 -120391.3733 273.3499 -167955.1839 -120058.2071 272.8203 -49.7286 -16.8193 755407.7963 -28.7197 -28.7126 PRESSURE: 130480 188.29 -23.4988 -30.871 -26.6638 -145.405 -80.0958 -28.9793 -78.2996 -18.3233 GPRESSURE: 130480 290.705 45.0413 40.4762 -59.8182 -116.564 -24.9319 -15.1192 -49.5165 -66.1092 PRESSAVG: 130480 -118.102 -31.1603 14.1802 -38.2702 86.4024 11.4873 34.2027 21.5046 -1.94623 GPRESSAVG: 130480 -114.023 -32.6182 2.37813 -29.2083 92.0303 7.49625 43.7019 20.8712 -11.949 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 130480 CPU: 775.078, 0.00572531/step Wall: 775.078, 0.00572531/step, 0.000508916 hours remaining, 245.273438 MB of memory in use. ENERGY: 130480 3659.4584 19036.3061 14944.5290 240.6053 -209357.5315 3569.6377 107.1700 0.0000 47424.0261 -120375.7989 272.5465 -167799.8250 -120047.7023 272.6563 8.1873 36.0107 754933.1109 -11.2152 -11.3141 PRESSURE: 130520 -161.822 -16.4821 -105.116 -5.90215 -40.4867 119.666 -131.908 97.9645 -188.335 GPRESSURE: 130520 -185.49 -68.4059 -106.178 30.8999 35.0031 65.6797 -80.3733 25.1966 -157.119 PRESSAVG: 130520 47.6603 -26.6174 -16.6517 -17.9764 31.3927 94.3504 -32.2702 76.7838 -29.5782 GPRESSAVG: 130520 45.0026 -22.6299 -3.22993 -31.2742 24.7553 92.4301 -37.4763 81.0825 -22.1501 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 130520 CPU: 775.307, 0.00571311/step Wall: 775.307, 0.00571311/step, 0.000444353 hours remaining, 245.273438 MB of memory in use. ENERGY: 130520 3621.7242 19110.4790 14920.5579 239.1851 -209253.8611 3532.9966 110.0933 0.0000 47378.4165 -120340.4085 272.2844 -167718.8250 -120013.3271 273.3298 -130.2144 -102.5351 755999.7605 16.4916 15.8693 PRESSURE: 130560 176.046 -136.429 153.422 -115.775 159.502 -459.907 74.8227 -507.804 -82.2636 GPRESSURE: 130560 179.623 -222.475 185.854 -114.138 210.656 -461.155 100.006 -430.942 -70.4056 PRESSAVG: 130560 66.5368 -18.3606 80.7628 0.759196 22.5719 -3.57811 34.7594 -41.0449 -18.7953 GPRESSAVG: 130560 70.4839 -20.3885 73.709 15.9659 24.4492 -5.71342 28.1684 -44.2286 -23.3655 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 130560 CPU: 775.535, 0.00572129/step Wall: 775.535, 0.00572129/step, 0.00038142 hours remaining, 245.355469 MB of memory in use. ENERGY: 130560 3621.9631 18970.5423 14955.4897 231.9890 -209670.1421 3864.8140 108.9053 0.0000 47573.0946 -120343.3441 273.4032 -167916.4387 -120013.0278 272.9716 84.4282 106.6246 755764.0723 23.4378 23.8559 PRESSURE: 130600 -402.13 160.999 15.2703 174.616 -139.542 81.1794 -78.8701 41.2124 -84.7293 GPRESSURE: 130600 -425.268 181.685 31.3953 79.4821 -66.9363 2.3579 -102.361 -3.74508 -41.8856 PRESSAVG: 130600 -5.89203 -9.12664 41.776 5.06226 28.5496 -84.8567 -53.7777 -126.064 -23.339 GPRESSAVG: 130600 -15.6311 -15.2324 46.8921 -1.14455 29.9492 -87.5174 -41.435 -122.095 -15.2457 TIMING: 130600 CPU: 775.763, 0.00568623/step Wall: 775.763, 0.00568623/step, 0.000315902 hours remaining, 245.355469 MB of memory in use. ENERGY: 130600 3689.9926 18976.8733 14909.8911 235.7649 -209739.9627 3875.1274 105.9158 0.0000 47653.0419 -120293.3558 273.8627 -167946.3977 -119951.0089 272.5228 -208.8005 -178.0300 756560.0131 -0.2271 -0.3092 PRESSURE: 130640 7.54531 -168.984 218.43 -132.249 103.999 -174.18 94.9379 -179.339 -5.48764 GPRESSURE: 130640 146.358 -195.905 126.658 -74.4746 35.352 -161.478 196.19 -165.647 5.24274 PRESSAVG: 130640 -105.764 -90.8412 65.7659 -67.8617 9.91537 -40.6782 -43.9096 -67.0512 -49.7794 GPRESSAVG: 130640 -98.713 -96.1891 54.8612 -55.5011 9.80839 -37.0273 -44.1046 -65.8453 -56.3841 TIMING: 130640 CPU: 775.99, 0.00567788/step Wall: 775.99, 0.00567788/step, 0.00025235 hours remaining, 245.355469 MB of memory in use. ENERGY: 130640 3613.2547 19010.4857 14938.0794 216.8785 -209826.3212 3937.9064 107.8998 0.0000 47698.9931 -120302.8237 274.1268 -168001.8168 -119970.1990 272.5764 35.3523 62.3176 757301.6475 -48.5428 -48.4296 PRESSURE: 130680 371.607 -204.063 253.624 -160.713 139.36 80.2396 207.921 110.061 267.558 GPRESSURE: 130680 377.848 -250.796 371.941 -39.9664 213.5 21.537 151.489 -26.8581 277.885 PRESSAVG: 130680 25.1571 -3.72571 178.717 41.7573 -64.1399 -79.8012 96.3972 -68.9262 -53.6015 GPRESSAVG: 130680 28.6054 4.25968 185.296 35.3575 -70 -86.8849 93.0657 -71.34 -51.7944 TIMING: 130680 CPU: 776.218, 0.00570155/step Wall: 776.218, 0.00570155/step, 0.000190052 hours remaining, 245.355469 MB of memory in use. ENERGY: 130680 3651.5348 19092.4697 14969.1403 231.2507 -210162.3376 4297.6225 108.1418 0.0000 47509.2110 -120302.9670 273.0361 -167812.1779 -119972.1069 273.1485 259.5080 289.7441 756152.4421 -30.8615 -31.0630 PRESSURE: 130720 -484.081 -175.849 -212.777 -114.491 -50.423 -101.751 -169.059 -85.4439 -50.0048 GPRESSURE: 130720 -397.134 -236.498 -224.151 -14.6182 -18.2122 -127.391 -110.219 -28.8912 -85.1165 PRESSAVG: 130720 40.9552 -24.9142 11.0058 26.0061 12.9159 -148.776 11.3382 -119.14 55.1009 GPRESSAVG: 130720 36.7603 -25.8235 16.9451 22.7601 15.3398 -147.445 9.3964 -119.839 56.8014 TIMING: 130720 CPU: 776.448, 0.00575278/step Wall: 776.448, 0.00575278/step, 0.00012784 hours remaining, 245.355469 MB of memory in use. ENERGY: 130720 3697.6898 19099.0534 14954.1657 234.5523 -209441.3851 3649.5298 116.0043 0.0000 47397.9761 -120292.4136 272.3968 -167690.3898 -119974.1659 273.4088 -194.8364 -166.8210 757445.6030 36.3240 36.3005 PRESSURE: 130760 -138.569 91.0826 54.3686 153.756 -44.6802 178.885 104.504 160.088 -97.9026 GPRESSURE: 130760 -99.5176 -22.242 6.31666 233.303 9.73474 206.771 185.035 117.026 -122.156 PRESSAVG: 130760 -17.8046 -120.964 2.36788 -58.9986 52.9687 47.9621 51.369 48.4261 39.4125 GPRESSAVG: 130760 -17.5818 -126.827 -1.85948 -55.0665 54.941 40.2654 44.7611 53.4654 36.9953 TIMING: 130760 CPU: 776.678, 0.00574329/step Wall: 776.678, 0.00574329/step, 6.38143e-05 hours remaining, 245.355469 MB of memory in use. ENERGY: 130760 3663.5196 18995.4504 14947.5126 243.4777 -209890.2488 4167.7866 103.5484 0.0000 47453.7192 -120315.2342 272.7172 -167768.9535 -119978.5406 272.6087 -93.7174 -70.6462 756620.5398 24.8589 24.7848 PRESSURE: 130800 246.566 -4.44176 -61.2347 11.158 235.604 -94.9232 33.0684 -159.755 20.7205 GPRESSURE: 130800 220.204 -101.742 -31.714 -22.8957 287.781 -31.9015 10.9569 -132.279 74.4129 PRESSAVG: 130800 23.6051 -64.2838 -28.1966 -16.993 -19.4914 -8.05969 45.5508 -56.7792 -29.6108 GPRESSAVG: 130800 19.8329 -66.3747 -27.3509 -18.1639 -23.0969 1.46863 51.1512 -63.8034 -23.5331 TIMING: 130800 CPU: 776.906, 0.00570072/step Wall: 776.906, 0.00570073/step, 0 hours remaining, 245.355469 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: 130800 3660.2539 19086.3563 14878.6647 247.7293 -209312.1008 3596.3722 111.5067 0.0000 47477.5399 -120253.6778 272.8541 -167731.2177 -119927.6707 272.8289 167.6305 194.1323 755465.2519 -8.4991 -8.9324 TCL: Setting parameter langevintemp to 277 TCL: Setting parameter langevinpistontemp to 277 TCL: Running for 600 steps PRESSURE: 130800 246.173 -1.27364 -60.7675 14.3266 234.905 -93.4565 33.5354 -158.289 21.0775 GPRESSURE: 130800 220.076 -100.968 -31.6486 -22.1211 288.004 -32.0216 11.0221 -132.399 74.3138 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 130800 3660.2539 19086.3563 14878.6647 247.7293 -209312.1014 3596.3721 111.5067 0.0000 47476.3409 -120254.8774 272.8472 -167731.2184 -119929.1655 272.8472 167.3853 194.1312 755465.2519 167.3853 194.1312 PRESSURE: 130840 213.373 86.918 -101.295 72.8511 109.582 -75.1471 -53.8231 -175.897 235.548 GPRESSURE: 130840 228.987 5.34237 -118.996 22.984 186.02 -44.6334 -44.9227 -233.508 220.256 PRESSAVG: 130840 -61.6276 -8.58356 17.406 -5.75597 115.397 -104.662 85.3278 -195.369 45.8317 GPRESSAVG: 130840 -58.4692 -4.79132 18.4825 -2.33379 120.502 -100.463 86.8955 -198.44 36.7387 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 130840 CPU: 777.15, 0.00577806/step Wall: 777.15, 0.00577805/step, 0.000898808 hours remaining, 245.277344 MB of memory in use. ENERGY: 130840 3668.5517 19063.7990 14898.7854 227.8246 -209125.6621 3532.6079 116.0681 0.0000 47484.4846 -120133.5409 272.8940 -167618.0256 -119800.7923 273.0608 186.1674 211.7542 754964.0070 33.2004 32.9240 PRESSURE: 130880 -281.804 39.8953 125.618 -19.6078 -119.671 -92.2442 160.587 -90.4054 -344.256 GPRESSURE: 130880 -174.198 25.5754 72.9263 -111.824 -119.818 -43.9762 105.557 -127.465 -372.749 PRESSAVG: 130880 -0.76289 -38.5309 -125.379 -73.0432 -81.4226 -3.11404 -82.5563 -57.4716 0.231086 GPRESSAVG: 130880 2.58204 -28.4207 -119.475 -88.997 -87.6683 -9.89512 -92.0929 -47.7318 4.00622 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 130880 CPU: 777.379, 0.00574667/step Wall: 777.379, 0.00574667/step, 0.000830075 hours remaining, 245.277344 MB of memory in use. ENERGY: 130880 3686.9596 18989.4342 14895.1573 252.9266 -208989.2219 3457.9728 110.8112 0.0000 47427.5341 -120168.4261 272.5667 -167595.9602 -119845.8548 272.7575 -248.5769 -222.2552 755372.7224 -27.3181 -27.0267 PRESSURE: 130920 -270.232 -47.9795 216.091 -136.824 18.5416 -135.519 220.464 -106.074 -669.614 GPRESSURE: 130920 -184.048 18.731 222.463 -30.0928 -10.9535 -166.894 291.799 -137.942 -642.687 PRESSAVG: 130920 -42.336 174.556 47.8583 85.5852 -22.4908 -33.7215 70.6906 -18.2897 -32.2766 GPRESSAVG: 130920 -41.4685 164.683 40.7983 97.056 -21.2541 -28.2852 83.9835 -16.4842 -32.4225 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 130920 CPU: 777.61, 0.0057589/step Wall: 777.61, 0.0057589/step, 0.000767853 hours remaining, 245.277344 MB of memory in use. ENERGY: 130920 3630.2488 18973.7335 14858.3616 237.2616 -208937.3003 3384.8658 115.7928 0.0000 47501.6885 -120235.3476 272.9929 -167737.0361 -119902.5864 272.7906 -307.1016 -279.2296 755157.2152 -32.3678 -31.7150 PRESSURE: 130960 -254.167 -218.384 -0.785967 -291.633 -109.565 -194.871 42.287 -170.029 -47.525 GPRESSURE: 130960 -246.099 -275.367 -146.12 -420.62 -26.454 -325.836 212.146 -118.371 -65.008 PRESSAVG: 130960 41.6204 -58.7083 161.14 -134.202 22.2362 -86.5907 172.29 -53.815 18.1344 GPRESSAVG: 130960 42.1972 -52.7862 160.077 -142.025 20.6427 -98.1906 166.087 -57.6239 17.9609 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 130960 CPU: 777.838, 0.00569659/step Wall: 777.838, 0.0056966/step, 0.000696251 hours remaining, 245.277344 MB of memory in use. ENERGY: 130960 3663.2798 18924.4745 14920.0929 232.1711 -209008.6613 3383.8386 111.3677 0.0000 47667.3660 -120106.0707 273.9450 -167773.4367 -119768.2054 273.0874 -137.0857 -112.5202 754379.5895 27.3303 26.9336 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 131000 WRITING COORDINATES TO RESTART FILE AT STEP 131000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 131000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 131000 -206.276 39.6167 -179.042 0.751515 106.963 107.822 -114.317 144.471 -35.396 GPRESSURE: 131000 -215.075 -70.3634 -178.414 -14.0185 119.78 109.07 -192.678 144.492 43.5121 PRESSAVG: 131000 -94.9867 81.2983 -68.9949 21.6062 38.2063 -108.672 4.77494 -82.0726 37.4627 GPRESSAVG: 131000 -103.031 84.0348 -69.401 16.2891 46.5979 -102.794 9.64374 -78.9748 38.0837 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 131000 CPU: 778.208, 0.00926412/step Wall: 778.208, 0.00926412/step, 0.00102935 hours remaining, 245.277344 MB of memory in use. ENERGY: 131000 3633.1111 19156.7042 14959.7839 223.5258 -209327.8003 3826.6264 110.2073 0.0000 47370.7074 -120047.1343 272.2401 -167417.8417 -119730.5899 273.1570 -44.9028 -17.2612 752742.1035 -6.4392 -6.1166 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 131000 PRESSURE: 131040 -64.0944 -75.4555 112.619 -73.7215 65.588 107.368 132.574 123.072 -374.59 GPRESSURE: 131040 23.044 72.1453 106.654 -72.3677 41.869 61.0754 140.462 79.4952 -372.024 PRESSAVG: 131040 -11.0203 -0.286455 -99.3055 -16.4207 -76.6983 45.3167 -56.6041 71.0488 -21.3309 GPRESSAVG: 131040 -2.13235 -6.51726 -97.1064 -1.9934 -85.2569 53.072 -57.3444 57.5611 -23.7616 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 131040 CPU: 778.456, 0.00618499/step Wall: 778.456, 0.00618499/step, 0.000618499 hours remaining, 245.277344 MB of memory in use. ENERGY: 131040 3624.9761 19226.4488 14896.6812 234.8777 -208989.2175 3472.5972 109.4716 0.0000 47409.5614 -120014.6035 272.4634 -167424.1649 -119696.4280 273.3518 -124.3653 -102.3703 754443.4834 -36.3498 -37.0503 PRESSURE: 131080 -51.7599 57.6051 -211.036 91.6836 -177.034 59.8813 -227.775 84.8362 -207.223 GPRESSURE: 131080 -74.7806 8.22396 -225.552 -21.86 -64.8171 126.344 -183.684 -21.1126 -201.123 PRESSAVG: 131080 -37.4485 4.10252 58.8495 28.1926 32.162 33.3322 66.8956 58.3664 -7.83036 GPRESSAVG: 131080 -45.6312 8.56558 54.7797 20.8596 39.8017 34.347 63.6651 57.5168 -5.51772 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 131080 CPU: 778.685, 0.00572705/step Wall: 778.685, 0.00572706/step, 0.000509072 hours remaining, 245.277344 MB of memory in use. ENERGY: 131080 3704.8081 19056.6965 14875.2996 261.4201 -208918.6774 3407.2035 109.8308 0.0000 47598.0730 -119905.3457 273.5468 -167503.4187 -119575.9979 273.7278 -145.3390 -113.5736 754805.6843 -4.3723 -3.7824 PRESSURE: 131120 22.6426 -50.0164 229.327 -16.5357 -29.0139 134.958 173.32 159.827 -137.943 GPRESSURE: 131120 66.4713 11.6321 195.228 62.6443 -38.4401 229.633 167.93 113.626 -106.901 PRESSAVG: 131120 -31.7508 -23.212 105.788 17.368 26.0736 128.27 63.8856 133.29 32.44 GPRESSAVG: 131120 -29.6712 -27.9467 101.248 23.0988 23.5996 123.831 67.1373 145.927 30.7724 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 131120 CPU: 778.912, 0.00568981/step Wall: 778.912, 0.00568981/step, 0.000442541 hours remaining, 245.277344 MB of memory in use. ENERGY: 131120 3683.2827 19090.3938 14921.8328 237.4748 -208894.3124 3554.1149 98.1245 0.0000 47544.4278 -119764.6611 273.2385 -167309.0890 -119430.1364 273.6401 -48.1049 -26.2899 753639.0092 8.9209 8.2336 PRESSURE: 131160 47.138 2.03692 7.66741 14.5701 10.8033 -49.6702 -27.3422 -56.8109 104.381 GPRESSURE: 131160 87.166 33.9429 5.56141 -27.0862 86.6264 -126.948 8.01526 111.807 68.0276 PRESSAVG: 131160 64.5076 28.2425 165.459 57.0973 -73.9163 69.191 111.057 84.5773 81.316 GPRESSAVG: 131160 58.0803 33.4027 163.303 56.8154 -69.5728 66.4811 115.507 82.0136 83.5751 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 131160 CPU: 779.138, 0.00565439/step Wall: 779.138, 0.00565439/step, 0.000376959 hours remaining, 245.277344 MB of memory in use. ENERGY: 131160 3635.4736 19054.9840 14946.9813 232.1114 -209271.8952 3710.4222 106.0808 0.0000 47751.1616 -119834.6803 274.4266 -167585.8419 -119498.7765 273.8616 54.1074 80.6067 754634.5101 23.9691 24.0275 PRESSURE: 131200 40.5734 -17.575 46.2575 -55.1746 -204.514 53.1367 15.8669 8.42404 300.745 GPRESSURE: 131200 184.291 -47.2714 188.593 -38.1913 -140.681 6.12316 14.9018 1.34624 173.859 PRESSAVG: 131200 102.669 30.5252 91.4568 11.9526 19.7882 -9.23724 70.1621 -30.3132 -100.844 GPRESSAVG: 131200 114.307 33.7114 95.0237 2.91836 13.252 -1.48793 59.5965 -37.3969 -104.749 TIMING: 131200 CPU: 779.366, 0.00568405/step Wall: 779.366, 0.00568406/step, 0.000315781 hours remaining, 245.355469 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: 131200 3704.3223 19101.9571 14937.4874 232.8865 -209078.4387 3506.6010 109.9763 0.0000 47737.6609 -119747.5471 274.3490 -167485.2080 -119414.5591 274.0109 45.6016 72.4894 755407.4453 7.2044 7.6032 PRESSURE: 131240 -76.3051 124.311 -42.2616 93.234 -169.207 -155.217 -99.218 -209.869 -233.077 GPRESSURE: 131240 -73.3334 21.7419 -129.874 142.232 -158.103 -87.3945 -52.6594 -201.257 -155.49 PRESSAVG: 131240 6.67305 14.2697 88.7586 -22.2322 -53.2655 -58.8784 45.98 -109.894 21.2972 GPRESSAVG: 131240 -0.0767088 0.147363 88.3584 -13.7987 -52.6478 -61.0421 54.7176 -110.626 27.4546 TIMING: 131240 CPU: 779.595, 0.00573475/step Wall: 779.595, 0.00573474/step, 0.000254878 hours remaining, 245.355469 MB of memory in use. ENERGY: 131240 3605.9202 19154.7323 14911.1053 242.7417 -209108.8329 3590.5492 114.0944 0.0000 47838.2120 -119651.4777 274.9269 -167489.6896 -119317.4257 273.8164 -159.5294 -128.9756 755882.2450 -8.4318 -8.4233 PRESSURE: 131280 -143.506 -9.40706 256.714 -63.2307 -195.203 106.167 180.039 63.3715 31.9078 GPRESSURE: 131280 37.7801 67.9063 242.973 -89.9402 -284.268 70.2183 235.775 87.1673 16.4933 PRESSAVG: 131280 75.8158 89.4543 32.1976 40.3263 -267.993 47.7204 -41.3065 4.3879 -50.0065 GPRESSAVG: 131280 74.9376 100.071 33.8214 40.2557 -263.534 40.697 -41.9599 20.4005 -54.5035 TIMING: 131280 CPU: 779.825, 0.00574075/step Wall: 779.825, 0.00574075/step, 0.000191358 hours remaining, 245.355469 MB of memory in use. ENERGY: 131280 3702.7498 19064.9370 14938.0655 214.9405 -208723.8782 3449.7865 115.2276 0.0000 47665.1243 -119573.0470 273.9321 -167238.1714 -119241.7436 273.5741 -102.2670 -76.6647 756319.2993 -80.7280 -81.0334 PRESSURE: 131320 -35.3069 124.415 -76.096 60.3888 4.87577 -259.506 -122.245 -258.79 -106.017 GPRESSURE: 131320 -36.9551 168.66 -78.0791 9.1197 71.2782 -215.362 -231.054 -191.39 -101.474 PRESSAVG: 131320 50.9561 169.062 28.9306 109.521 74.6305 -110.246 -36.6381 -132.659 55.276 GPRESSAVG: 131320 51.225 157.068 31.2729 102.874 73.0951 -104.949 -44.3007 -143.183 55.7181 TIMING: 131320 CPU: 780.055, 0.00575085/step Wall: 780.055, 0.00575085/step, 0.000127797 hours remaining, 245.316406 MB of memory in use. ENERGY: 131320 3724.2667 19120.7424 14910.8673 222.8826 -209056.8673 3625.2710 104.3141 0.0000 47819.6469 -119528.8763 274.8202 -167348.5233 -119199.4984 274.0686 -45.4825 -22.3834 756318.7126 60.2875 60.0127 PRESSURE: 131360 32.6231 119.91 106.276 61.3615 -60.9265 -184.928 161.542 -225.551 -185.34 GPRESSURE: 131360 24.5 173.431 124.315 30.0529 52.6252 -119.655 122.092 -245.365 -208.325 PRESSAVG: 131360 6.46444 73.7585 88.7873 15.1757 -43.2924 -23.5203 102.704 -48.6209 -52.6604 GPRESSAVG: 131360 5.84263 88.9491 90.7686 21.6535 -40.1337 -20.6586 95.2779 -50.2574 -53.0872 TIMING: 131360 CPU: 780.284, 0.00573682/step Wall: 780.284, 0.00573682/step, 6.37424e-05 hours remaining, 245.316406 MB of memory in use. ENERGY: 131360 3695.9833 19077.4605 14963.4143 243.1226 -209156.0878 3917.3301 117.0575 0.0000 47607.6320 -119534.0876 273.6017 -167141.7195 -119195.8481 274.0050 -71.2145 -43.7334 755662.3989 -29.8294 -29.1261 PRESSURE: 131400 -242.327 -69.3454 96.9024 -94.9992 177.142 -138.667 117.527 -251.999 -33.0399 GPRESSURE: 131400 -163.561 -37.6471 168.07 -215.81 143.594 -150.278 141.831 -208.99 5.6968 PRESSAVG: 131400 -66.4561 92.4243 -75.3325 47.429 136.686 -36.7941 -29.567 -120.753 -34.8171 GPRESSAVG: 131400 -58.9333 77.7869 -72.8597 47.3646 126.89 -40.153 -16.7675 -122.018 -34.0533 TIMING: 131400 CPU: 780.514, 0.00574005/step Wall: 780.514, 0.00574006/step, 0 hours remaining, 245.355469 MB of memory in use. ENERGY: 131400 3667.2582 19164.2120 14925.9425 232.5596 -208985.7749 3674.2228 119.9081 0.0000 47690.4083 -119511.2634 274.0774 -167201.6718 -119184.7865 274.1024 -32.7418 -4.7566 755912.6872 11.8042 11.3010 TCL: Setting parameter langevintemp to 278 TCL: Setting parameter langevinpistontemp to 278 TCL: Running for 600 steps PRESSURE: 131400 -241.925 -67.5796 94.3659 -93.2336 176.476 -137.143 114.99 -250.474 -33.6296 GPRESSURE: 131400 -163.093 -37.5304 167.699 -215.693 143.649 -149.816 141.46 -208.528 5.88945 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 131400 3667.2582 19164.2120 14925.9425 232.5596 -208985.7752 3674.2228 119.9081 0.0000 47689.1790 -119512.4931 274.0704 -167201.6721 -119190.7702 274.0704 -33.0262 -4.5181 755912.6872 -33.0262 -4.5181 PRESSURE: 131440 -243.292 -149.101 167.951 -138.851 -89.8513 -126.297 109.315 -228.129 67.5227 GPRESSURE: 131440 -200.56 -147.949 186.847 -195.299 -53.561 -81.2705 138.36 -181.952 83.6823 PRESSAVG: 131440 -39.4912 -17.4417 96.921 -24.4997 63.3554 45.8707 87.5496 -51.1263 3.28015 GPRESSAVG: 131440 -44.0053 -8.74383 86.2921 -29.8522 70.5338 46.3062 84.263 -56.8538 0.449332 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 131440 CPU: 780.753, 0.00565386/step Wall: 780.753, 0.00565386/step, 0.000879489 hours remaining, 245.355469 MB of memory in use. ENERGY: 131440 3619.9739 19054.2685 14916.8362 216.2811 -208567.9792 3457.5536 113.0834 0.0000 47717.9953 -119471.9873 274.2360 -167189.9825 -119138.8079 273.9679 -88.5401 -56.8128 756851.5613 9.0481 8.9926 PRESSURE: 131480 14.0572 -14.4957 128.884 51.8585 -475.81 495.786 54.2011 415.981 -290.198 GPRESSURE: 131480 97.9405 -32.4406 84.8983 76.1953 -478.461 613.239 -98.4482 254.672 -288.815 PRESSAVG: 131480 -56.9743 -39.5494 115.2 2.87245 84.5761 120.027 30.998 13.845 0.114547 GPRESSAVG: 131480 -62.9126 -46.2052 127.074 -1.4643 84.6262 124.275 18.6483 18.096 5.85378 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 131480 CPU: 780.983, 0.00575918/step Wall: 780.983, 0.00575919/step, 0.000831882 hours remaining, 245.355469 MB of memory in use. ENERGY: 131480 3761.5323 19139.8700 14970.5591 234.2797 -208547.9465 3377.6716 113.6896 0.0000 47548.0006 -119402.3434 273.2590 -166950.3440 -119080.7323 273.8886 -250.6504 -223.1118 757839.6411 9.2388 9.1891 PRESSURE: 131520 -94.7169 263.948 267.672 330.743 18.9846 53.1646 224.132 -19.4268 -116.446 GPRESSURE: 131520 -40.1622 260.02 243.81 192.046 43.2756 53.3859 192.25 -52.8581 -108.869 PRESSAVG: 131520 13.284 -42.1434 -25.1214 31.4072 15.533 52.9056 -82.2685 -13.9208 -14.356 GPRESSAVG: 131520 21.8857 -39.1778 -31.7425 38.5787 11.6818 54.4568 -74.506 -11.7087 -19.3323 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 131520 CPU: 781.214, 0.00577031/step Wall: 781.214, 0.00577032/step, 0.000769375 hours remaining, 245.355469 MB of memory in use. ENERGY: 131520 3698.0900 19124.4628 14928.8463 231.9144 -208730.7343 3543.9151 103.7660 0.0000 47757.4323 -119342.3073 274.4626 -167099.7396 -119012.5464 274.4804 -64.0594 -35.2517 756832.7678 4.8203 4.7451 PRESSURE: 131560 -106.218 155.991 -30.9215 234.786 196.845 59.046 -11.8503 46.6119 122.171 GPRESSURE: 131560 41.0831 172.758 23.1666 134.765 183.109 -0.633468 29.586 88.8831 86.6155 PRESSAVG: 131560 -5.99103 26.2661 102.348 94.8924 -16.5775 46.8619 84.5853 -8.10259 30.7026 GPRESSAVG: 131560 -11.6279 24.8955 110.27 93.8542 -15.3308 39.8771 77.948 -5.50075 35.5791 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 131560 CPU: 781.444, 0.00575582/step Wall: 781.444, 0.00575582/step, 0.000703489 hours remaining, 245.355469 MB of memory in use. ENERGY: 131560 3660.7513 19097.4452 14908.5972 225.7253 -208499.6473 3609.0356 110.4143 0.0000 47606.6056 -119281.0727 273.5958 -166887.6783 -118956.7818 274.1041 70.9326 103.6025 757266.1792 2.7114 2.8735 PRESSURE: 131600 -7.81436 42.5917 -124.969 70.7784 143.04 -28.6201 -75.2072 -16.2396 460.897 GPRESSURE: 131600 104.366 14.6789 -124.343 60.4092 216.518 41.7921 -92.7999 32.9762 355.276 PRESSAVG: 131600 52.7845 -21.1173 -112.153 35.3575 -35.3867 10.3725 -71.0108 20.3866 30.4021 GPRESSAVG: 131600 55.7295 -17.2266 -113.933 44.522 -37.2304 16.6323 -59.1135 21.3754 27.7162 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 131600 CPU: 781.672, 0.00567934/step Wall: 781.672, 0.00567934/step, 0.000631037 hours remaining, 245.355469 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: 131600 3659.3681 19094.0886 14898.2930 241.5597 -208747.7400 3634.8345 117.0601 0.0000 47787.8304 -119314.7056 274.6373 -167102.5359 -118977.9802 274.6406 198.7076 225.3868 757409.5201 15.9333 15.4051 PRESSURE: 131640 129.964 -98.8622 78.1979 -100.679 -170.541 -45.7991 87.9264 -43.5417 18.0151 GPRESSURE: 131640 228.946 -107.975 47.5903 -35.2002 -180.24 -44.7105 90.8351 61.1141 24.3547 PRESSAVG: 131640 -15.2582 -11.1494 -65.8347 -2.75199 0.0922609 27.3992 -29.9147 40.1672 17.1658 GPRESSAVG: 131640 -12.9175 -8.84037 -67.1081 -16.2942 1.1272 18.9532 -31.9566 38.3299 14.5894 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 131640 CPU: 781.898, 0.00567216/step Wall: 781.898, 0.00567216/step, 0.000567216 hours remaining, 245.355469 MB of memory in use. ENERGY: 131640 3633.1957 19002.1980 14999.7986 214.0195 -208825.5953 3576.1659 119.4121 0.0000 48016.2189 -119264.5866 275.9499 -167280.8055 -118923.7995 274.4489 -7.5204 24.3536 757265.9422 0.6666 0.9330 PRESSURE: 131680 177.626 -23.8826 90.2349 -6.53317 214.655 -46.5126 33.3466 -13.9446 -356.004 GPRESSURE: 131680 201.128 36.8568 159.343 56.9416 233.546 -89.6279 11.3322 63.4565 -306.844 PRESSAVG: 131680 -29.7728 -0.0642907 14.0899 19.2087 -11.5445 -48.5703 -7.69825 -36.569 -75.219 GPRESSAVG: 131680 -29.4844 -4.04689 18.3069 32.3984 -14.9527 -48.6759 -8.86126 -36.3174 -72.2627 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 131680 CPU: 782.127, 0.00571232/step Wall: 782.127, 0.00571232/step, 0.000507762 hours remaining, 245.355469 MB of memory in use. ENERGY: 131680 3643.9680 19048.9619 14991.4814 237.7894 -208547.7435 3523.2172 114.6840 0.0000 47767.4193 -119220.2224 274.5200 -166987.6417 -118890.0861 274.1893 12.0920 42.6104 757162.8535 -38.8455 -38.8999 PRESSURE: 131720 -386.484 153.449 320.08 178.152 7.34218 -87.1183 242.427 -61.8663 26.6343 GPRESSURE: 131720 -337.641 84.3684 211.264 141.049 88.1875 -143.13 167.387 0.4548 -19.7141 PRESSAVG: 131720 73.6909 40.4351 102.851 51.3604 88.9047 19.9343 29.9799 49.0077 52.3642 GPRESSAVG: 131720 68.0437 45.7808 102.289 33.6042 96.7966 14.1988 25.2642 51.6746 51.1696 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 131720 CPU: 782.356, 0.00572082/step Wall: 782.356, 0.00572082/step, 0.000444952 hours remaining, 245.355469 MB of memory in use. ENERGY: 131720 3675.1711 19047.1811 14908.5339 222.7863 -208610.3310 3577.0945 113.8124 0.0000 47939.9658 -119125.7858 275.5116 -167065.7516 -118790.8091 274.6918 -117.5025 -89.7224 757378.9461 71.6532 72.0033 PRESSURE: 131760 -125.198 -67.4237 37.876 -48.9875 -278.358 124.796 -51.7432 87.02 -153.398 GPRESSURE: 131760 -47.7785 -120.745 125.314 -21.4478 -300.064 172.182 -22.2234 240.627 -135.663 PRESSAVG: 131760 43.128 -168.795 70.3769 -138.322 -45.3318 91.1542 -23.7758 87.1196 -4.73871 GPRESSAVG: 131760 44.7084 -174.324 67.5896 -131.534 -47.203 100.511 -17.9804 84.9082 -4.17488 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 131760 CPU: 782.586, 0.00575363/step Wall: 782.586, 0.00575363/step, 0.000383576 hours remaining, 245.355469 MB of memory in use. ENERGY: 131760 3677.6997 19076.4060 14963.6727 246.0550 -208534.2467 3335.3284 105.2889 0.0000 47999.6356 -119130.1605 275.8546 -167129.7961 -118796.9100 274.8649 -185.6511 -161.1685 757786.0955 -2.3142 -2.2232 PRESSURE: 131800 246.555 -80.0409 -143.218 -85.1232 -22.253 23.8452 -143.662 -84.8892 428.851 GPRESSURE: 131800 286.942 -44.8355 -135.85 -126.004 34.9636 6.62121 -134.855 -95.0459 429.155 PRESSAVG: 131800 91.2885 60.5177 105.075 66.9383 -87.1757 99.3049 58.1425 26.2638 -40.1672 GPRESSAVG: 131800 92.9303 61.0075 102.992 65.6786 -89.7866 99.5635 64.5253 27.8162 -40.1678 TIMING: 131800 CPU: 782.814, 0.00570148/step Wall: 782.814, 0.00570148/step, 0.000316749 hours remaining, 245.355469 MB of memory in use. ENERGY: 131800 3634.6643 19158.9807 14988.9606 241.1685 -209013.1461 3945.6128 108.8107 0.0000 47732.5325 -119202.4160 274.3195 -166934.9486 -118863.2659 274.6846 217.7175 250.3537 756581.3115 -12.0181 -12.3414 PRESSURE: 131840 35.5145 -45.8139 -38.9007 -55.2688 -180.479 244.665 44.3932 125.412 -4.14219 GPRESSURE: 131840 112.179 -40.9899 31.3715 -33.5624 -180.076 267.228 -33.6251 159.248 5.45365 PRESSAVG: 131840 176.236 -35.4175 -34.28 -43.8527 -122.137 103.585 9.14296 -10.3673 -1.37526 GPRESSAVG: 131840 174.279 -44.6038 -34.8156 -38.4117 -123.404 101.766 -2.08519 -19.4277 1.48899 TIMING: 131840 CPU: 783.044, 0.00575909/step Wall: 783.044, 0.00575909/step, 0.000255959 hours remaining, 245.355469 MB of memory in use. ENERGY: 131840 3637.2400 19058.5593 14954.6795 222.0994 -208527.4803 3525.6892 110.9921 0.0000 47811.4017 -119206.8189 274.7728 -167018.2207 -118874.2646 274.6797 -49.7021 -20.8146 757329.2140 17.5744 17.4549 PRESSURE: 131880 -40.8319 -10.8568 -105.769 -18.4602 -91.1815 181.511 6.38985 51.8954 -108.532 GPRESSURE: 131880 -129.76 -106.374 -110.828 50.3352 -1.829 137.061 -18.965 -0.732742 -30.8192 PRESSAVG: 131880 -66.8223 -6.01606 -56.3744 -18.3169 22.7587 101.97 49.4063 -22.6606 -3.08281 GPRESSAVG: 131880 -65.9188 17.6282 -52.8349 -25.2994 30.9578 101.703 53.3912 -19.9154 -11.0232 TIMING: 131880 CPU: 783.272, 0.00569067/step Wall: 783.272, 0.00569066/step, 0.000189689 hours remaining, 245.355469 MB of memory in use. ENERGY: 131880 3645.4876 19226.0589 14987.2324 239.8930 -208651.8670 3442.8614 107.3746 0.0000 47803.3560 -119199.6031 274.7265 -167002.9591 -118869.9744 274.5900 -80.1817 -54.1361 756754.2876 -15.7155 -15.3281 PRESSURE: 131920 -449.855 -49.952 -157.092 -39.1819 -167.309 72.8828 -16.4224 6.57554 -513.69 GPRESSURE: 131920 -407.381 34.8394 -199.372 -118.221 -118.395 46.1383 11.2396 32.7108 -531.921 PRESSAVG: 131920 -12.761 -9.03961 -90.1221 -9.01942 -10.7753 2.58529 29.9186 -104.318 36.2523 GPRESSAVG: 131920 -14.4373 -22.7748 -95.3447 -13.7486 -11.6266 0.452218 28.8945 -102.323 40.0614 TIMING: 131920 CPU: 783.5, 0.00571041/step Wall: 783.5, 0.00571041/step, 0.000126898 hours remaining, 245.355469 MB of memory in use. ENERGY: 131920 3644.4162 19139.6369 14966.6604 237.3459 -208058.0358 3284.0033 112.8836 0.0000 47580.9257 -119092.1639 273.4482 -166673.0895 -118758.4126 274.6376 -376.9510 -352.5657 758206.2519 4.2387 4.6658 PRESSURE: 131960 44.5051 -74.4636 -24.0451 -40.7775 -265.951 -25.8726 75.2986 39.6043 146.809 GPRESSURE: 131960 49.913 -53.7562 -20.1054 -43.9661 -192.552 -59.5739 -33.3559 66.9928 167.329 PRESSAVG: 131960 15.6602 -32.87 -184.124 -9.84704 30.603 -54.6192 -59.427 -38.2738 18.692 GPRESSAVG: 131960 22.2962 -34.185 -180.285 10.1542 24.2397 -47.7029 -57.0687 -42.1757 17.5129 TIMING: 131960 CPU: 783.73, 0.0057383/step Wall: 783.73, 0.0057383/step, 6.37589e-05 hours remaining, 245.359375 MB of memory in use. ENERGY: 131960 3690.2171 19108.7494 14929.5662 264.5904 -208423.7293 3386.1889 117.1811 0.0000 47884.2746 -119042.9615 275.1916 -166927.2362 -118706.7874 274.1886 -24.8790 8.2301 757187.2098 21.6517 21.3496 PRESSURE: 132000 -342.404 154.33 -397.799 159.317 -225.812 -71.6877 -363.022 -14.9599 -282.33 GPRESSURE: 132000 -288.394 106.336 -403.218 116.837 -198.912 -99.26 -261.878 -59.7837 -284.655 PRESSAVG: 132000 48.1351 22.711 -112.365 46.7294 -42.8243 -56.2309 -51.8021 7.42725 -22.5225 GPRESSAVG: 132000 42.0501 15.8019 -117.742 39.7854 -39.1311 -58.5702 -50.7435 5.34436 -20.4127 TIMING: 132000 CPU: 783.961, 0.0057879/step Wall: 783.961, 0.0057879/step, 0 hours remaining, 245.359375 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: 132000 3771.4913 19155.4501 14917.4860 251.0158 -208634.4338 3568.1098 116.6468 0.0000 47814.4019 -119039.8320 274.7900 -166854.2338 -118708.3958 274.7215 -283.5154 -257.3203 757760.8839 -5.7373 -5.8312 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 132000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 132000 WRITING COORDINATES TO RESTART FILE AT STEP 132000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 132000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 279 TCL: Setting parameter langevinpistontemp to 279 TCL: Running for 600 steps PRESSURE: 132000 -340.842 155.225 -397.092 160.211 -227.166 -72.7968 -362.316 -16.0692 -281.183 GPRESSURE: 132000 -287.756 106.061 -403.397 116.562 -199.846 -99.0875 -262.057 -59.6113 -284.808 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 132000 3771.4913 19155.4501 14917.4860 251.0158 -208634.4332 3568.1098 116.6468 0.0000 47813.1824 -119041.0509 274.7830 -166854.2332 -118707.6685 274.7830 -283.0633 -257.4703 757760.8839 -283.0633 -257.4703 PRESSURE: 132040 -44.5541 -164.757 227.408 -193.846 283.289 -22.6865 186.322 7.27903 -286.9 GPRESSURE: 132040 -17.6688 -136.209 281.261 -137.513 266.493 -14.2459 120.468 -14.697 -212.832 PRESSAVG: 132040 -72.0037 -90.3069 -107.417 -105.924 130.997 -72.0816 -96.2886 -24.241 27.4215 GPRESSAVG: 132040 -64.4898 -76.3087 -96.2017 -110.473 126.684 -75.1709 -104.755 -15.2536 25.0417 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132040 CPU: 784.229, 0.00571893/step Wall: 784.229, 0.00571893/step, 0.000889611 hours remaining, 245.484375 MB of memory in use. ENERGY: 132040 3701.3791 19073.1129 14917.0541 245.2890 -208311.8831 3280.5070 106.7797 0.0000 47941.9955 -119045.7657 275.5233 -166987.7612 -118709.1501 274.8824 -16.0551 11.9971 757710.7645 28.8048 29.0787 LDB: ============= START OF LOAD BALANCING ============== 796.934 LDB: ============== END OF LOAD BALANCING =============== 796.934 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 796.935 PRESSURE: 132080 -89.8308 73.1239 149.156 20.7648 -9.58511 -0.943489 19.2071 -24.8598 338.714 GPRESSURE: 132080 -45.171 9.53961 203.178 60.448 41.02 -57.6387 42.494 -47.0265 321.713 PRESSAVG: 132080 9.66677 31.1554 41.3273 -12.7739 -92.5108 -55.0312 -56.7205 -54.4391 93.6064 GPRESSAVG: 132080 2.48434 24.7947 39.8457 -16.0419 -87.2253 -51.5988 -40.517 -58.5308 96.1662 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132080 CPU: 784.46, 0.00576603/step Wall: 784.46, 0.00576603/step, 0.000832871 hours remaining, 244.875000 MB of memory in use. ENERGY: 132080 3713.9846 19084.3014 14976.5467 233.7713 -208348.5179 3545.2530 102.2520 0.0000 47757.3976 -118935.0114 274.4624 -166692.4090 -118602.4509 275.5388 79.7660 105.8542 758065.9565 3.5875 3.8084 PRESSURE: 132120 121.332 -3.0861 -19.1522 -36.3021 -89.9797 -44.6076 -145.245 -115.317 -110.312 GPRESSURE: 132120 98.9631 -104.682 -71.7876 108.511 24.0728 -104.35 -170.527 21.717 -108.679 PRESSAVG: 132120 -59.5496 35.8534 146.288 -3.8211 -43.0457 -40.3245 8.52004 -80.4113 8.96363 GPRESSAVG: 132120 -56.98 36.2392 145.442 -0.574763 -45.8362 -44.906 -8.2993 -78.5188 9.10916 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132120 CPU: 784.687, 0.00567945/step Wall: 784.687, 0.00567945/step, 0.00075726 hours remaining, 244.875000 MB of memory in use. ENERGY: 132120 3642.8022 19090.2220 14931.8853 237.2068 -208175.7575 3426.8313 103.0729 0.0000 47869.5674 -118874.1696 275.1071 -166743.7369 -118541.4698 275.3703 -26.3196 4.7858 756584.3160 -31.2106 -31.2357 PRESSURE: 132160 -171.212 41.1795 -70.9106 -6.22674 -113.977 81.7717 -124.243 24.3792 146.527 GPRESSURE: 132160 -143.716 94.4886 -74.6776 -92.0681 -115.291 -16.0253 -147.076 -150.678 191.534 PRESSAVG: 132160 66.6082 -29.0148 35.2711 -69.3365 -36.9577 3.69959 -59.6318 -56.064 10.778 GPRESSAVG: 132160 65.2724 -29.5265 29.9181 -70.3784 -35.4758 3.30826 -49.0562 -60.8643 12.2147 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132160 CPU: 784.915, 0.00568186/step Wall: 784.915, 0.00568186/step, 0.000694449 hours remaining, 244.875000 MB of memory in use. ENERGY: 132160 3832.4801 19070.6538 14992.7246 232.2140 -208573.7681 3557.0401 114.9484 0.0000 47860.3138 -118913.3932 275.0539 -166773.7070 -118581.6172 275.0339 -46.2205 -22.4912 755317.6982 13.4762 14.0038 LDB: ============= START OF LOAD BALANCING ============== 797.503 LDB: Largest compute 2321 load 0.064935 is 17.8% of average load 0.365590 LDB: Average compute 0.010037 is 2.7% of average load 0.365590 LDB: TIME 797.505 LOAD: AVG 0.36559 MAX 0.411439 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 None MEM: 244.797 MB LDB: TIME 797.505 LOAD: AVG 0.36559 MAX 0.411439 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 244.797 MB LDB: TIME 797.505 LOAD: AVG 0.36559 MAX 0.411439 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 244.797 MB LDB: ============== END OF LOAD BALANCING =============== 797.507 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 797.51 PRESSURE: 132200 143.066 96.8426 211.98 62.8211 134.383 56.1107 181.215 -1.80103 -161.351 GPRESSURE: 132200 174.711 150.953 162.701 -38.372 149.382 16.8184 98.8273 74.2595 -121.73 PRESSAVG: 132200 40.0036 39.0136 -21.6889 -5.73254 -39.8205 51.7014 -53.0767 -25.9098 42.3441 GPRESSAVG: 132200 44.6485 38.0144 -25.6563 -10.3979 -44.4249 51.4892 -51.9326 -21.9704 42.2069 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132200 CPU: 785.15, 0.00589334/step Wall: 785.15, 0.00589334/step, 0.000654815 hours remaining, 245.132812 MB of memory in use. ENERGY: 132200 3656.1276 19042.2637 14989.4135 240.5346 -208310.4354 3427.2452 119.3577 0.0000 47998.5052 -118836.9879 275.8481 -166835.4931 -118494.9213 275.2719 38.6996 67.4544 756463.5273 14.1757 14.1435 PRESSURE: 132240 144.815 -25.919 -94.7675 14.3931 296.939 153.55 -136.847 81.7635 -257.141 GPRESSURE: 132240 208.863 -190.765 -77.9941 -10.8054 241.731 135.68 -2.70519 -17.0415 -195.806 PRESSAVG: 132240 0.778321 -86.3911 19.1584 -78.5137 -28.45 139.816 -2.70641 76.1914 -50.5669 GPRESSAVG: 132240 -0.616424 -83.0143 24.6915 -77.5424 -27.1715 140.858 -7.40368 84.2838 -49.9318 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132240 CPU: 785.379, 0.00571459/step Wall: 785.379, 0.0057146/step, 0.00057146 hours remaining, 245.335938 MB of memory in use. ENERGY: 132240 3684.8833 19215.5911 14888.2901 234.3349 -208467.6962 3471.8630 109.6061 0.0000 48071.7707 -118791.3570 276.2691 -166863.1277 -118459.7387 275.5341 61.5377 84.9291 755580.2638 -26.0795 -25.9066 PRESSURE: 132280 371.288 35.4531 -84.6612 96.5579 -123.727 1.30641 -135.997 -54.2244 -75.5611 GPRESSURE: 132280 400.468 10.6687 -134.472 101.645 -92.6672 61.9581 -289.678 -128.523 -23.9179 PRESSAVG: 132280 72.1968 24.0021 51.6952 73.0852 -93.7403 93.5987 -2.52415 22.6272 27.2878 GPRESSAVG: 132280 74.3054 15.2882 43.2206 74.3449 -94.851 98.1598 -6.72866 15.9155 26.2903 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132280 CPU: 785.607, 0.0057014/step Wall: 785.607, 0.0057014/step, 0.000506791 hours remaining, 245.406250 MB of memory in use. ENERGY: 132280 3706.7492 19022.9641 14900.3558 237.5372 -208271.7860 3421.4184 103.4357 0.0000 48059.9446 -118819.3810 276.2012 -166879.3256 -118476.5846 275.8547 57.3331 94.6277 755381.4001 1.9148 1.9149 PRESSURE: 132320 57.3756 -277.115 61.3985 -237.279 98.182 -83.9664 41.85 -148.798 -111.672 GPRESSURE: 132320 120.779 -274.637 99.4908 -100.441 132.325 -52.3246 10.7116 -126.351 -135.978 PRESSAVG: 132320 2.57348 -42.4337 122.453 12.4974 15.7318 89.0251 91.0369 30.0674 4.00669 GPRESSAVG: 132320 1.38392 -34.0277 127.892 15.1859 23.3198 90.8284 98.2837 29.6978 -3.54729 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132320 CPU: 785.835, 0.00570584/step Wall: 785.835, 0.00570584/step, 0.000443788 hours remaining, 245.406250 MB of memory in use. ENERGY: 132320 3669.4570 19150.1401 14997.2586 230.1263 -208394.0232 3558.1270 105.5486 0.0000 47943.6138 -118739.7518 275.5326 -166683.3656 -118401.0309 275.8247 14.6284 39.0421 756090.6060 7.4373 7.0521 PRESSURE: 132360 -65.6976 94.4387 -77.538 104.614 -310.087 145.324 -10.97 65.0879 252.73 GPRESSURE: 132360 -47.7802 66.7659 -155.401 45.7979 -285.937 135.379 51.2879 139.609 309.119 PRESSAVG: 132360 72.5907 -27.654 -99.4151 -4.63788 -81.0755 -10.4141 -73.9814 -86.6307 32.927 GPRESSAVG: 132360 69.9516 -30.766 -100.631 2.93502 -85.2175 -17.779 -73.619 -86.1228 41.047 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132360 CPU: 786.066, 0.0057695/step Wall: 786.066, 0.0057695/step, 0.000384633 hours remaining, 245.406250 MB of memory in use. ENERGY: 132360 3677.9919 19185.0470 14980.0561 225.2654 -208269.2723 3531.6458 118.8291 0.0000 47823.4715 -118726.9655 274.8421 -166550.4369 -118390.6556 275.2349 -41.0183 -8.1994 756419.1648 8.1474 8.5937 PRESSURE: 132400 43.9082 -399.403 -8.19057 -421.242 -10.9893 10.1965 110.376 -39.0018 229.071 GPRESSURE: 132400 88.1152 -290.829 44.8339 -360.71 68.4331 -57.8083 128.386 -38.6103 177.91 PRESSAVG: 132400 40.0109 -32.4511 -83.5152 -39.5457 -68.7439 73.1284 13.61 8.38201 12.4879 GPRESSAVG: 132400 38.3647 -32.9277 -78.2007 -47.3631 -69.555 74.323 0.907148 15.9259 14.4901 TIMING: 132400 CPU: 786.297, 0.00577354/step Wall: 786.297, 0.00577354/step, 0.000320752 hours remaining, 245.406250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 132400 3658.1285 19138.0440 14903.1514 231.8816 -208354.5631 3425.7852 113.3575 0.0000 48201.6580 -118682.5569 277.0156 -166884.2149 -118330.9979 275.7023 87.3299 111.4861 755719.6169 -5.4150 -5.5667 PRESSURE: 132440 449.756 61.5095 -60.4584 45.1818 -166.528 10.2943 -10.5345 -25.8139 -163.536 GPRESSURE: 132440 460.329 149.92 -35.5799 -76.6186 -116.877 53.5385 -100.232 -102.042 -135.224 PRESSAVG: 132440 65.8544 -21.6723 -115.678 -39.2598 -58.1062 -24.3847 -23.3502 -71.3715 -27.7494 GPRESSAVG: 132440 68.8984 -16.9878 -113.724 -40.1603 -56.7513 -16.0315 -14.4482 -85.3379 -32.6391 TIMING: 132440 CPU: 786.529, 0.00580033/step Wall: 786.529, 0.00580033/step, 0.000257792 hours remaining, 245.406250 MB of memory in use. ENERGY: 132440 3728.7332 18973.7849 14999.2926 249.7459 -208429.8782 3506.1685 105.4128 0.0000 48203.8721 -118662.8681 277.0283 -166866.7403 -118328.4457 275.9995 39.8972 69.4092 755783.3709 -6.6671 -6.8307 PRESSURE: 132480 100.972 14.918 -275.759 0.42378 239.517 -162.462 -261.996 -138.026 299.404 GPRESSURE: 132480 90.2684 24.9868 -200.333 118.712 315.289 -105.846 -42.0917 -91.4647 328.216 PRESSAVG: 132480 -1.88208 38.2756 -12.5535 22.4055 -47.9214 5.51498 13.1508 -0.964341 37.987 GPRESSAVG: 132480 -6.95442 34.2857 -16.5996 24.3447 -45.6089 -0.654286 28.7545 10.6367 41.6721 TIMING: 132480 CPU: 786.76, 0.00578908/step Wall: 786.76, 0.00578908/step, 0.000192969 hours remaining, 245.406250 MB of memory in use. ENERGY: 132480 3709.0667 19045.7624 14976.9181 238.4275 -208275.8399 3521.3380 102.9618 0.0000 48050.0035 -118631.3621 276.1440 -166681.3655 -118297.9066 276.2137 213.2977 244.5911 755742.8253 -3.9388 -3.6304 PRESSURE: 132520 -101.341 -108.252 -153.782 -127.844 160.56 -94.4959 -119.096 -69.9437 -172.158 GPRESSURE: 132520 -22.269 -105.172 -204.662 -88.043 78.4155 -46.1612 -51.7403 -106.715 -73.9542 PRESSAVG: 132520 -27.4288 -3.22753 -15.1474 -15.5088 96.7656 -5.84707 1.10123 23.2962 -5.24631 GPRESSAVG: 132520 -20.8087 -2.38048 -18.292 -10.1164 88.8395 -2.92662 -14.6785 20.0171 -2.95056 TIMING: 132520 CPU: 786.99, 0.00573115/step Wall: 786.99, 0.00573115/step, 0.000127359 hours remaining, 245.406250 MB of memory in use. ENERGY: 132520 3669.5226 19229.8825 14926.6257 245.2480 -208115.2209 3268.5583 99.8374 0.0000 48041.1983 -118634.3482 276.0934 -166675.5465 -118292.5429 276.0953 -37.6465 -5.9359 756484.2552 21.3635 21.6934 PRESSURE: 132560 -45.5821 61.4129 91.2084 25.6562 95.405 131.196 112.055 126.704 -51.1635 GPRESSURE: 132560 -10.1471 61.9446 109.724 139.309 125.274 141.85 83.3141 21.912 -33.586 PRESSAVG: 132560 -69.5481 141.813 -16.3239 110.769 -25.7227 -70.8199 15.6661 -71.14 -21.529 GPRESSAVG: 132560 -71.465 134.554 -18.0676 110.576 -25.0082 -66.5875 22.6378 -75.067 -19.9235 TIMING: 132560 CPU: 787.219, 0.00572251/step Wall: 787.219, 0.00572251/step, 6.35834e-05 hours remaining, 245.406250 MB of memory in use. ENERGY: 132560 3705.6735 19089.6455 14926.8434 227.8527 -208149.6651 3370.2818 101.4575 0.0000 48051.3498 -118676.5610 276.1518 -166727.9107 -118329.0625 275.7616 -0.4468 27.1804 756379.4426 -38.9333 -38.7989 PRESSURE: 132600 -46.9674 -89.2549 51.4721 -101.405 43.4789 -108.606 5.9509 -85.849 115.878 GPRESSURE: 132600 95.082 -55.7493 -56.4042 -49.0273 46.0574 -23.9041 63.3967 -97.1737 87.692 PRESSAVG: 132600 -48.0881 -2.30315 109.316 -21.6577 82.7396 -97.4564 95.9612 -87.9958 18.5269 GPRESSAVG: 132600 -45.1712 10.0592 116.02 -27.6697 85.233 -105.596 94.6103 -76.3356 13.079 TIMING: 132600 CPU: 787.446, 0.00568863/step Wall: 787.446, 0.00568863/step, 0 hours remaining, 245.406250 MB of memory in use. ENERGY: 132600 3739.4752 19074.3386 14952.1673 238.1917 -208032.0374 3312.7123 99.7220 0.0000 47968.2482 -118647.1820 275.6742 -166615.4303 -118301.3532 275.4589 37.4632 76.2771 755582.9411 17.7262 17.7136 TCL: Setting parameter langevintemp to 280 TCL: Setting parameter langevinpistontemp to 280 TCL: Running for 600 steps PRESSURE: 132600 -44.2305 -89.1463 50.0448 -101.297 47.3247 -108.135 4.52356 -85.3781 118.771 GPRESSURE: 132600 95.3178 -56.2784 -56.4575 -49.5569 47.5625 -23.9388 63.3434 -97.2086 87.7494 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 132600 3739.4752 19074.3386 14952.1673 238.1917 -208032.0379 3312.7124 99.7220 0.0000 47967.0211 -118648.4096 275.6671 -166615.4307 -118311.1722 275.6671 40.6218 76.8766 755582.9411 40.6218 76.8766 PRESSURE: 132640 -62.4898 -11.7202 18.6137 -10.6257 -165.744 -37.1674 -6.9952 -33.1725 -102.97 GPRESSURE: 132640 -82.1169 -100.445 -68.9817 -7.49165 -84.5102 173.349 95.9504 97.1153 -72.6975 PRESSAVG: 132640 4.86152 -48.9097 -50.9108 -63.0266 -67.6432 -8.47955 -80.7773 4.33246 34.2031 GPRESSAVG: 132640 1.66416 -58.4414 -52.8169 -75.3463 -58.9587 2.71283 -88.791 -5.54346 28.5907 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132640 CPU: 787.689, 0.00575271/step Wall: 787.689, 0.00575271/step, 0.000894866 hours remaining, 245.406250 MB of memory in use. ENERGY: 132640 3687.8330 19136.5412 14950.4394 232.8749 -207794.7784 3014.9692 105.7550 0.0000 48105.2450 -118561.1207 276.4615 -166666.3657 -118226.4803 275.4861 -110.4015 -79.7749 757808.6369 -9.5262 -9.5679 PRESSURE: 132680 -163.592 6.6185 -26.6264 32.6494 35.2361 60.5515 -39.6748 30.8291 -319.728 GPRESSURE: 132680 -40.7897 144.097 -27.6024 186.115 -58.4963 86.9786 1.92788 -37.4047 -262.532 PRESSAVG: 132680 -33.5737 -48.5604 70.7149 -30.6533 -80.3167 119.203 52.1866 96.2832 -50.4811 GPRESSAVG: 132680 -26.6991 -40.8442 76.4454 -13.3723 -87.6722 108.128 57.2143 98.8456 -49.7938 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132680 CPU: 787.92, 0.00578552/step Wall: 787.92, 0.00578551/step, 0.000835685 hours remaining, 245.406250 MB of memory in use. ENERGY: 132680 3713.3619 19254.2058 14984.4622 244.2098 -207722.3643 3091.8025 118.7906 0.0000 47803.0290 -118512.5026 274.7247 -166315.5316 -118187.0288 276.0218 -149.3611 -120.6061 757977.5660 -54.7905 -54.7217 PRESSURE: 132720 355.518 8.45529 130.636 3.44325 271.994 -159.626 187.493 -130.156 243.763 GPRESSURE: 132720 405.852 -51.8541 88.0429 -147.431 321.573 -206.541 206.365 -43.956 230.171 PRESSAVG: 132720 177.251 -52.6487 -66.3334 -41.9886 -54.0221 1.18125 -46.7626 8.35841 -7.67452 GPRESSAVG: 132720 168.541 -57.6738 -71.1983 -48.3111 -49.2278 0.482924 -40.803 9.03815 -3.85618 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132720 CPU: 788.149, 0.0057234/step Wall: 788.149, 0.00572341/step, 0.000763121 hours remaining, 245.406250 MB of memory in use. ENERGY: 132720 3706.8555 19285.8522 15000.5204 241.2168 -208197.1528 3509.0516 114.4569 0.0000 47980.4004 -118358.7989 275.7440 -166339.1993 -118025.3162 276.2598 290.4250 319.1987 757077.7580 38.5182 38.4856 PRESSURE: 132760 188.372 25.7023 -80.0044 61.2854 120.651 -73.5084 -14.972 -14.5523 580.726 GPRESSURE: 132760 272.929 38.206 -63.0115 137.663 185.012 -130.122 -72.0072 14.9635 522.033 PRESSAVG: 132760 -75.9291 -3.31164 6.5526 11.0233 -24.5969 21.862 72.6951 70.4588 35.1864 GPRESSAVG: 132760 -71.9988 3.53497 -1.62571 6.34588 -29.7558 27.8352 60.2484 63.4742 34.4253 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132760 CPU: 788.379, 0.00575935/step Wall: 788.379, 0.00575935/step, 0.000703921 hours remaining, 245.406250 MB of memory in use. ENERGY: 132760 3692.1770 19240.1521 14980.0277 225.5290 -208101.6431 3644.6675 102.2493 0.0000 47873.2491 -118343.5915 275.1282 -166216.8405 -118013.0336 276.6005 296.5832 326.6581 758029.6100 -21.7799 -22.4431 PRESSURE: 132800 227.197 59.2804 336.14 129.65 315.483 128.874 312.84 93.0788 316.978 GPRESSURE: 132800 245.993 42.1831 293.444 90.5089 445.252 74.284 259.422 10.4125 294.629 PRESSAVG: 132800 91.1426 -26.2716 -15.1541 25.3411 -88.3788 0.360175 4.76862 14.4788 -16.1329 GPRESSAVG: 132800 85.7527 -27.5567 -9.00821 27.9655 -84.5519 -3.43105 23.4291 21.3911 -12.5767 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132800 CPU: 788.612, 0.00580852/step Wall: 788.612, 0.00580852/step, 0.000645391 hours remaining, 245.406250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 132800 3686.8658 19112.4210 14905.9402 228.2748 -208182.4875 3575.1333 96.3139 0.0000 48226.3377 -118351.2008 277.1574 -166577.5385 -118019.1484 275.8851 286.5526 328.6245 756201.6130 -4.4564 -3.7920 PRESSURE: 132840 -115.017 111.942 160.608 200.972 37.0123 130.216 65.7762 48.0571 -271.407 GPRESSURE: 132840 -56.5852 75.7529 151.274 184.631 41.8216 106.411 74.2057 102.497 -258.572 PRESSAVG: 132840 27.982 -58.1234 143.143 28.8488 -4.04568 -38.2037 73.4349 -104.382 -40.7249 GPRESSAVG: 132840 33.0839 -61.7383 138.725 30.9761 -12.4164 -42.9209 67.3679 -91.8507 -39.9619 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132840 CPU: 788.842, 0.00576208/step Wall: 788.842, 0.00576208/step, 0.000576208 hours remaining, 245.406250 MB of memory in use. ENERGY: 132840 3755.6298 19162.5867 14954.9178 237.9296 -207938.0534 3158.0288 104.2904 0.0000 48306.0287 -118258.6416 277.6154 -166564.6703 -117914.4786 276.6118 -116.4705 -91.1120 756220.1795 -5.5962 -6.4315 PRESSURE: 132880 -96.8356 -186.452 -78.6158 -139.637 23.2515 5.71946 -168.22 -156.98 117.399 GPRESSURE: 132880 -66.902 -171.554 -109.216 -132.509 55.2551 57.7945 -96.8087 -137.008 149.438 PRESSAVG: 132880 12.8308 -40.6256 105.166 37.0965 -11.7421 61.7177 12.1304 -68.067 53.8039 GPRESSAVG: 132880 10.2098 -35.7914 109.479 48.4005 -9.93865 70.9829 5.847 -83.876 55.3618 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132880 CPU: 789.071, 0.00572469/step Wall: 789.071, 0.00572469/step, 0.000508861 hours remaining, 245.406250 MB of memory in use. ENERGY: 132880 3763.4075 19245.4764 14954.8774 239.2350 -207848.0922 3241.8760 116.9643 0.0000 48007.9459 -118278.3098 275.9023 -166286.2557 -117947.0957 276.7589 14.6050 45.9302 756446.6438 18.2975 18.5443 PRESSURE: 132920 -152.715 112.606 10.0566 72.6802 -86.6011 221.07 -68.7029 98.6833 368.758 GPRESSURE: 132920 -78.5165 68.1684 -71.302 2.78734 -27.5628 191.413 -15.3248 37.1318 320.11 PRESSAVG: 132920 -22.4651 9.97354 113.356 6.62865 5.95648 157.249 16.429 12.9503 1.53747 GPRESSAVG: 132920 -26.2152 -0.342812 116.381 -13.9294 9.30164 152.998 13.1321 9.21666 2.64905 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132920 CPU: 789.302, 0.00575566/step Wall: 789.302, 0.00575566/step, 0.000447662 hours remaining, 245.406250 MB of memory in use. ENERGY: 132920 3771.2981 19245.4580 14906.7936 248.3449 -208083.9219 3299.7109 113.1500 0.0000 48240.6868 -118258.4797 277.2399 -166499.1665 -117928.0405 276.9967 43.1473 71.3435 755700.7231 -4.9904 -4.7548 PRESSURE: 132960 -191.894 -10.0448 -16.4483 -50.1032 -153.792 212.402 -6.41028 81.5311 377.21 GPRESSURE: 132960 -142.638 23.6117 51.2701 -15.3694 -149.392 104.207 -76.1638 146.809 380.333 PRESSAVG: 132960 -97.9751 -10.1108 1.93366 -59.9997 -0.10613 91.9638 -27.4124 -23.6709 -18.3154 GPRESSAVG: 132960 -91.4824 -0.0387948 -0.42973 -58.5417 -3.7178 91.9338 -17.0984 -22.4895 -20.9714 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132960 CPU: 789.533, 0.00579263/step Wall: 789.533, 0.00579263/step, 0.000386176 hours remaining, 245.406250 MB of memory in use. ENERGY: 132960 3697.9339 19242.3833 14885.2787 230.9626 -207729.9628 3184.2153 107.7067 0.0000 48106.8167 -118274.6656 276.4705 -166381.4823 -117942.8709 276.7168 10.5081 29.4343 757857.7153 -38.7989 -38.7239 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 133000 WRITING COORDINATES TO RESTART FILE AT STEP 133000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 133000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 133000 -172.333 25.3587 -364.123 29.3288 -44.272 207.747 -274.037 166.75 -96.3577 GPRESSURE: 133000 -93.9066 -150.99 -223.873 15.9636 -18.9266 198.03 -206.507 154.851 -78.4961 PRESSAVG: 133000 45.7659 -52.0252 -1.75391 -68.3929 -131.604 110.716 44.4508 14.0008 30.0533 GPRESSAVG: 133000 43.1921 -59.4362 -5.41022 -58.5761 -125.536 112.929 39.2825 13.2985 27.0568 TIMING: 133000 CPU: 789.878, 0.00863039/step Wall: 789.878, 0.00863039/step, 0.000479466 hours remaining, 245.406250 MB of memory in use. ENERGY: 133000 3778.4203 19119.5057 14926.5992 236.5772 -208018.9477 3437.7366 99.5777 0.0000 48134.8711 -118285.6599 276.6318 -166420.5310 -117958.9406 276.3624 -104.3209 -63.7764 757314.1499 -18.5949 -18.4289 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 133000 PRESSURE: 133040 33.2934 -288.819 -146.684 -249.431 -360.538 -193.244 -86.2685 -166.557 273.599 GPRESSURE: 133040 -0.915051 -264.056 -139.46 -217.529 -240.65 -196.23 -77.5139 -143.731 264.398 PRESSAVG: 133040 0.73676 -114.813 -98.268 -93.5828 -38.0178 -34.1301 -10.037 -19.8051 -82.6543 GPRESSAVG: 133040 1.23401 -111.854 -94.4313 -95.2981 -44.1654 -41.2416 -15.1078 -9.97032 -79.3606 TIMING: 133040 CPU: 790.11, 0.00578681/step Wall: 790.11, 0.00578681/step, 0.000257192 hours remaining, 245.398438 MB of memory in use. ENERGY: 133040 3704.6891 19138.3038 14917.6075 228.7205 -207741.8233 3145.0970 96.8255 0.0000 48206.7126 -118303.8673 277.0446 -166510.5798 -117965.9734 276.6665 -17.8820 7.6109 757352.6071 -39.9784 -40.7640 PRESSURE: 133080 -112.761 38.6038 -152.345 100.749 -84.7444 -170.472 -111.337 -123.228 -350.258 GPRESSURE: 133080 14.4826 -1.15996 -135.338 21.6474 -123.717 -184.37 -8.79046 18.2603 -338.255 PRESSAVG: 133080 21.9876 -45.0728 -204.945 13.3065 -40.3212 -38.8003 -155.694 -3.06587 23.5534 GPRESSAVG: 133080 27.5515 -39.5859 -205.827 11.497 -45.4514 -34.9092 -143.382 -8.0221 24.3679 TIMING: 133080 CPU: 790.339, 0.00572885/step Wall: 790.339, 0.00572885/step, 0.000190962 hours remaining, 245.398438 MB of memory in use. ENERGY: 133080 3719.1309 19212.1185 14937.0884 256.2960 -207874.6410 3199.6368 108.0215 0.0000 48111.3123 -118331.0367 276.4964 -166442.3490 -117988.3196 276.3642 -182.5878 -149.1633 756938.1703 1.7399 2.1560 PRESSURE: 133120 -143.924 -93.4867 -139.456 -28.8548 -16.1005 -129.451 -164.497 -103.518 -25.1665 GPRESSURE: 133120 -171.422 -132.978 -74.4128 -8.67661 120.985 -192.688 -211.191 -38.4663 -70.1352 PRESSAVG: 133120 -30.1439 -99.9503 -31.6745 -36.9829 -27.9368 -131.022 -23.12 -84.9433 18.039 GPRESSAVG: 133120 -40.9187 -108.769 -35.8519 -34.8485 -17.7405 -133.163 -24.977 -84.8763 18.3732 TIMING: 133120 CPU: 790.568, 0.00573078/step Wall: 790.568, 0.00573078/step, 0.000127351 hours remaining, 245.398438 MB of memory in use. ENERGY: 133120 3673.2129 19229.1910 14956.6684 238.1073 -207906.7709 3226.6998 109.9688 0.0000 48241.3295 -118231.5932 277.2436 -166472.9228 -117895.3943 276.3324 -61.7303 -40.1907 756427.0514 -13.3473 -13.4287 PRESSURE: 133160 21.6087 -246.094 100.589 -176.033 185.404 83.2287 58.9127 52.3043 -140.34 GPRESSURE: 133160 105.814 -194.567 107.14 -232.263 178.291 -50.4466 3.25673 128.398 -108.525 PRESSAVG: 133160 18.8349 -52.8918 67.3737 12.4399 65.9995 -24.7491 37.5631 -39.7731 0.487363 GPRESSAVG: 133160 29.5419 -52.5658 74.7352 12.7217 59.3354 -24.1617 32.4981 -37.4766 -3.22367 TIMING: 133160 CPU: 790.797, 0.005713/step Wall: 790.797, 0.00571301/step, 6.34778e-05 hours remaining, 245.398438 MB of memory in use. ENERGY: 133160 3635.3010 19324.5587 14889.3033 242.0191 -207968.6358 3419.8806 105.2322 0.0000 48138.0091 -118214.3318 276.6498 -166352.3409 -117884.4445 276.6809 22.2244 58.5265 756277.2724 28.4406 28.5512 PRESSURE: 133200 253.726 -85.5368 287.347 4.0158 66.8828 159.167 222.124 128.418 255.411 GPRESSURE: 133200 254.636 -10.767 276.656 49.5418 185.025 126.95 163.968 32.4248 226.086 PRESSAVG: 133200 41.8804 -144.774 44.7948 -76.4876 -58.1814 9.75045 -16.9835 -26.5023 24.0074 GPRESSAVG: 133200 38.3845 -134.871 39.8276 -80.1711 -55.9971 11.3304 -19.2456 -31.0419 25.2523 TIMING: 133200 CPU: 791.024, 0.00569108/step Wall: 791.024, 0.00569109/step, 0 hours remaining, 245.398438 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: 133200 3695.2291 19238.0847 14909.0434 231.7937 -208147.2135 3548.2566 96.7613 0.0000 48234.1967 -118193.8480 277.2026 -166428.0447 -117867.6829 277.3146 192.0065 221.9157 756544.3648 2.5688 2.5466 TCL: Setting parameter langevintemp to 281 TCL: Setting parameter langevinpistontemp to 281 TCL: Running for 600 steps PRESSURE: 133200 252.231 -88.5866 289.572 0.965887 68.4263 160.577 224.349 129.828 252.185 GPRESSURE: 133200 254.877 -10.7943 276.824 49.5142 184.236 126.951 164.136 32.4255 225.124 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 133200 3695.2291 19238.0847 14909.0434 231.7937 -208147.2134 3548.2565 96.7613 0.0000 48232.9858 -118195.0590 277.1956 -166428.0447 -117861.7611 277.1956 190.9476 221.4124 756544.3648 190.9476 221.4124 PRESSURE: 133240 4.17136 -54.1722 120.448 26.009 -158.996 52.8599 126.361 56.211 173.606 GPRESSURE: 133240 8.97679 -98.7147 178.163 -49.4108 -141.903 60.9708 138.803 9.01974 240.051 PRESSAVG: 133240 -37.001 -157.425 99.5083 -67.1751 90.5033 16.1128 74.5964 10.9369 -24.0596 GPRESSAVG: 133240 -33.9276 -171.065 100.596 -65.2007 91.0576 15.0766 73.664 23.3077 -27.6001 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 133240 CPU: 791.268, 0.0057794/step Wall: 791.268, 0.0057794/step, 0.000899017 hours remaining, 245.398438 MB of memory in use. ENERGY: 133240 3688.6073 19340.5609 14953.9754 226.4132 -208081.7054 3445.3922 106.3933 0.0000 48122.5174 -118197.8456 276.5608 -166320.3630 -117860.7831 276.6770 6.2605 35.7083 755930.5011 9.8142 9.8433 PRESSURE: 133280 -209.055 67.0942 31.9697 121.875 -183.645 -104.815 19.5644 -155.265 215.455 GPRESSURE: 133280 -182.856 58.8643 22.1104 87.6943 -111.988 -25.37 -88.1692 27.1348 188.666 PRESSAVG: 133280 -6.82433 -133.377 -44.7333 -72.2863 -20.0481 -28.4165 -46.6766 -51.259 83.2208 GPRESSAVG: 133280 -12.1255 -130.124 -47.7433 -73.0235 -18.2213 -23.0968 -39.5093 -69.1168 86.9241 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 133280 CPU: 791.495, 0.00566913/step Wall: 791.495, 0.00566913/step, 0.000818875 hours remaining, 245.398438 MB of memory in use. ENERGY: 133280 3760.2820 19320.0564 14916.3122 248.4962 -208006.0108 3436.4182 107.8738 0.0000 48034.7817 -118181.7903 276.0566 -166216.5720 -117854.4825 276.5166 -59.0815 -35.3924 756442.3058 18.7828 18.8591 PRESSURE: 133320 17.6078 -22.9632 -2.16782 13.7439 -411.899 -79.4975 -8.99258 -118.078 -95.9554 GPRESSURE: 133320 70.382 -44.6953 32.0108 -50.3068 -436.836 -103.689 -55.6254 -163.65 -42.0617 PRESSAVG: 133320 162.96 -113.515 22.4531 -66.1037 -32.8054 -130.205 3.14279 -166.556 46.2209 GPRESSAVG: 133320 166.87 -110.252 20.5549 -67.6882 -33.8494 -130.307 4.66725 -165.958 44.2767 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 133320 CPU: 791.724, 0.00571335/step Wall: 791.724, 0.00571334/step, 0.000761779 hours remaining, 245.398438 MB of memory in use. ENERGY: 133320 3763.9688 19344.4590 14870.9401 240.8994 -208065.3800 3282.1069 109.3571 0.0000 48390.6265 -118063.0221 278.1016 -166453.6486 -117733.9387 276.7303 -163.4155 -136.1720 756562.0444 58.7918 59.0989 PRESSURE: 133360 135.665 -54.5894 -152.483 -75.612 206.785 18.1906 -173.733 -8.11542 -29.0058 GPRESSURE: 133360 114.381 55.447 -185.955 -68.2952 266.526 35.362 -63.9449 -97.3112 21.7288 PRESSAVG: 133360 -14.612 -10.0912 59.905 -4.71655 -88.4692 -14.4041 55.7547 -47.1516 34.9367 GPRESSAVG: 133360 -18.6466 -2.27996 63.4994 -4.23497 -90.3383 -17.4194 45.209 -44.655 41.1119 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 133360 CPU: 791.954, 0.00575238/step Wall: 791.954, 0.00575238/step, 0.000703069 hours remaining, 245.398438 MB of memory in use. ENERGY: 133360 3755.8017 19271.3072 14865.3578 241.6929 -207895.3747 3434.5695 106.2042 0.0000 48234.6776 -117985.7639 277.2054 -166220.4415 -117650.6015 276.8198 104.4816 134.2118 756337.7225 -22.7148 -22.6243 PRESSURE: 133400 -151.469 211.231 -3.2019 158.027 199.416 -66.1445 -39.1803 -104.02 -246.339 GPRESSURE: 133400 -119.722 51.9849 25.4274 108.964 224.297 -81.2984 -65.4742 -122.99 -208.746 PRESSAVG: 133400 -42.6607 3.02586 -29.8734 -39.3613 97.5129 -48.2007 -61.0616 -88.8114 55.3246 GPRESSAVG: 133400 -41.4281 -9.43083 -31.2508 -37.0784 99.7646 -39.9476 -49.561 -90.4419 51.1399 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 133400 CPU: 792.182, 0.0056969/step Wall: 792.182, 0.0056969/step, 0.000632989 hours remaining, 245.398438 MB of memory in use. ENERGY: 133400 3781.5392 19382.7839 14966.4835 240.8378 -207643.8229 3270.9186 105.9469 0.0000 48075.3263 -117819.9865 276.2896 -165895.3129 -117488.6005 276.7002 -66.1305 -34.7234 756833.9142 36.7256 36.4921 PRESSURE: 133440 35.5971 79.4465 -166.958 22.6579 -1.69697 273.763 -203.462 235.623 187.72 GPRESSURE: 133440 55.7744 117.858 -223.686 11.622 -25.679 233.74 -186.497 294.767 271.732 PRESSAVG: 133440 -96.3979 220.009 13.9861 154.805 62.6086 63.9468 -13.6888 24.5742 -75.458 GPRESSAVG: 133440 -93.0953 220.766 9.41592 150.62 61.3843 55.607 -21.9228 24.6147 -76.4332 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 133440 CPU: 792.412, 0.00575644/step Wall: 792.412, 0.00575644/step, 0.000575644 hours remaining, 245.398438 MB of memory in use. ENERGY: 133440 3716.1630 19356.4199 14933.8873 228.2485 -207489.2570 3215.2910 105.9849 0.0000 48202.8676 -117730.3950 277.0225 -165933.2626 -117403.2292 276.8054 73.8735 100.6090 757595.7313 -36.4158 -36.0481 PRESSURE: 133480 -304.593 32.0654 -16.6535 6.41955 -78.9005 -42.4893 -36.4453 -39.0194 29.9163 GPRESSURE: 133480 -326.173 5.75305 72.7694 59.094 -51.5494 -263.237 -24.557 -64.3732 110.926 PRESSAVG: 133480 -42.7127 80.6842 110.025 45.1143 65.3012 124.955 73.6273 115.178 15.9914 GPRESSAVG: 133480 -36.8868 76.247 121.66 45.6553 63.7777 116.539 67.6531 128.057 12.3535 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 133480 CPU: 792.641, 0.0057322/step Wall: 792.641, 0.0057322/step, 0.000509529 hours remaining, 245.398438 MB of memory in use. ENERGY: 133480 3737.9861 19369.9252 14895.6161 235.6191 -207432.1022 3124.9997 105.7379 0.0000 48175.1271 -117787.0909 276.8631 -165962.2180 -117454.9823 278.1886 -117.8590 -88.9322 757569.2424 12.8600 13.0815 PRESSURE: 133520 -9.267 17.6248 118.826 1.59153 -85.2755 -105.481 54.9123 -78.9437 151.445 GPRESSURE: 133520 23.787 15.2675 97.0328 90.539 -33.7639 -102.461 47.5659 -47.3856 165.273 PRESSAVG: 133520 22.8303 -3.79431 72.4968 -21.8033 -73.163 -125.776 31.7549 -116.349 65.9979 GPRESSAVG: 133520 16.2702 -1.41825 68.4036 -16.5897 -70.5553 -119.82 45.3514 -118.907 71.2393 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 133520 CPU: 792.871, 0.00573579/step Wall: 792.871, 0.0057358/step, 0.000446118 hours remaining, 245.398438 MB of memory in use. ENERGY: 133520 3720.2091 19232.0846 14954.4613 220.5653 -207719.8181 3464.1686 97.6519 0.0000 48258.7889 -117771.8884 277.3439 -166030.6773 -117435.1667 277.4577 18.9676 51.7655 755812.3450 5.2217 5.6514 PRESSURE: 133560 307.675 225.509 -31.6788 187.912 -1.72784 -141.437 -104.866 -101.823 64.1595 GPRESSURE: 133560 303.57 200.722 40.4601 156.566 56.1722 -83.8547 -56.8784 -136.549 91.4464 PRESSAVG: 133560 128.4 63.109 172.339 40.1158 -60.4302 -17.3944 91.9205 21.4727 65.949 GPRESSAVG: 133560 132.774 69.3653 170.106 36.2761 -65.5693 -15.7202 95.8625 11.8665 65.3993 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 133560 CPU: 793.102, 0.00577632/step Wall: 793.102, 0.00577632/step, 0.000385088 hours remaining, 245.398438 MB of memory in use. ENERGY: 133560 3799.4781 19397.8865 14958.0518 236.1304 -207761.0733 3339.2280 92.7049 0.0000 48207.0882 -117730.5053 277.0468 -165937.5935 -117393.1407 277.5232 123.3688 150.3961 757285.6258 44.6396 44.2013 PRESSURE: 133600 -151.914 78.7986 69.5568 55.6616 -368.08 162.955 29.3054 148.957 212.142 GPRESSURE: 133600 -95.7619 58.4253 7.09114 -14.2103 -317.424 196.52 -16.2648 59.5884 190.486 PRESSAVG: 133600 111.663 47.3418 129.58 12.2122 -130.216 -2.72654 80.4203 19.3559 -36.9255 GPRESSAVG: 133600 108.946 47.3858 130.912 6.91177 -129.182 -8.43524 68.0737 14.436 -35.5843 TIMING: 133600 CPU: 793.328, 0.00566199/step Wall: 793.328, 0.00566199/step, 0.000314555 hours remaining, 245.398438 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: 133600 3658.8942 19414.2715 14898.2166 224.8708 -207843.6479 3260.7642 99.3748 0.0000 48475.0423 -117812.2136 278.5867 -166287.2558 -117482.9265 278.0239 -102.6175 -74.2334 757765.0787 -18.4929 -18.6068 PRESSURE: 133640 -225.776 -5.87298 62.3119 -21.8131 3.00357 -35.1039 63.8396 -141.767 66.5065 GPRESSURE: 133640 -299.366 108.117 -6.4113 9.86391 91.4042 15.729 248.789 -96.8109 123.751 PRESSAVG: 133640 60.5079 3.71487 19.5826 -14.1294 -56.3219 -17.3138 11.6388 -73.9446 56.7354 GPRESSAVG: 133640 60.9494 14.6942 17.7145 -7.19625 -57.9589 -8.20712 9.06764 -62.2689 57.253 TIMING: 133640 CPU: 793.556, 0.00570123/step Wall: 793.556, 0.00570123/step, 0.000253388 hours remaining, 245.398438 MB of memory in use. ENERGY: 133640 3724.5417 19458.3581 14920.5030 252.8399 -207709.0027 3221.3551 111.7730 0.0000 48263.5530 -117756.0788 277.3713 -166019.6318 -117425.7712 277.9061 -52.0886 -28.0704 757293.9678 20.3071 20.0812 PRESSURE: 133680 -235.578 348.649 -134.84 357.447 -144.627 81.6264 -140.829 -5.13837 24.6714 GPRESSURE: 133680 -134.811 235.515 -102.028 373.605 -122.084 81.2994 -121.741 -62.1932 -8.44994 PRESSAVG: 133680 -50.5527 148.906 -45.0417 142.44 136.99 4.59451 -46.5765 -93.4905 -43.7033 GPRESSAVG: 133680 -54.5262 134.871 -34.185 143.329 143.217 1.49803 -38.6046 -100.978 -44.5254 TIMING: 133680 CPU: 793.786, 0.00573539/step Wall: 793.786, 0.00573538/step, 0.000191179 hours remaining, 245.406250 MB of memory in use. ENERGY: 133680 3707.9447 19310.3313 14921.1619 226.9475 -207750.5657 3352.2511 122.1873 0.0000 48247.0554 -117862.6865 277.2765 -166109.7419 -117515.4665 278.4138 -118.5112 -88.4481 757713.5176 14.2448 14.7217 PRESSURE: 133720 81.6435 24.5691 -99.9085 87.1388 240.41 100.189 -94.1162 52.2901 45.7708 GPRESSURE: 133720 77.6522 150.93 -170.2 134.397 242.558 60.5866 -72.6625 9.80282 131.632 PRESSAVG: 133720 -185.379 94.5211 -67.3378 133.545 83.9507 -53.5405 -72.7087 -122.893 77.3002 GPRESSAVG: 133720 -181.763 96.2652 -76.5404 132.56 77.4464 -57.4229 -82.9868 -119.525 79.508 TIMING: 133720 CPU: 794.015, 0.00573576/step Wall: 794.015, 0.00573576/step, 0.000127461 hours remaining, 245.406250 MB of memory in use. ENERGY: 133720 3729.7714 19312.4313 14942.5744 246.6796 -207885.4185 3580.5700 119.2552 0.0000 48184.3689 -117769.7678 276.9162 -165954.1367 -117435.4601 277.4231 122.6080 150.6140 758195.1653 -8.0429 -8.2695 PRESSURE: 133760 -226.07 -164.92 52.1557 -104.098 -381.732 -186.619 109.084 -216.007 82.0488 GPRESSURE: 133760 -187.523 -119.823 31.9876 -98.2682 -356.613 -220.514 -39.7977 -239.129 108.605 PRESSAVG: 133760 -87.9348 -16.9409 -27.2815 47.7286 -61.2614 -40.9854 1.78106 -83.522 48.3471 GPRESSAVG: 133760 -91.8324 -26.5809 -31.7491 54.0764 -58.3205 -46.0048 6.09584 -75.4584 48.3222 TIMING: 133760 CPU: 794.245, 0.00574306/step Wall: 794.245, 0.00574307/step, 6.38119e-05 hours remaining, 245.406250 MB of memory in use. ENERGY: 133760 3732.9562 19360.9382 14864.2386 220.2543 -207434.6091 3209.2540 116.7782 0.0000 48131.6121 -117798.5775 276.6130 -165930.1896 -117465.6963 277.4645 -175.2511 -145.1770 758929.2923 -33.6163 -33.9436 PRESSURE: 133800 -201.192 -115.953 -36.3839 -104.675 92.6946 -131.552 26.201 -114.782 -410.523 GPRESSURE: 133800 -189.018 -42.7846 35.35 12.6139 91.339 -63.9984 14.768 -56.3415 -341.134 PRESSAVG: 133800 -50.5582 -46.0851 -29.49 -8.73264 -16.9791 7.37372 38.2342 19.7301 -57.6448 GPRESSAVG: 133800 -46.1558 -33.9334 -25.7068 -11.9514 -15.9395 15.78 47.3595 9.32738 -61.5038 TIMING: 133800 CPU: 794.474, 0.00573609/step Wall: 794.474, 0.00573609/step, 0 hours remaining, 245.406250 MB of memory in use. ENERGY: 133800 3720.6345 19385.0486 14947.3067 213.7576 -207624.9646 3134.1032 107.1165 0.0000 48326.6925 -117790.3050 277.7342 -166116.9975 -117455.6680 277.5298 -173.0067 -146.2710 757939.8458 -41.7274 -41.1997 TCL: Setting parameter langevintemp to 282 TCL: Setting parameter langevinpistontemp to 282 TCL: Running for 600 steps PRESSURE: 133800 -203.841 -114.586 -38.8738 -103.309 93.6621 -131.411 23.7114 -114.642 -412.505 GPRESSURE: 133800 -189.159 -42.5326 34.874 12.866 90.9257 -64.2288 14.2922 -56.5717 -340.857 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 133800 3720.6345 19385.0486 14947.3067 213.7576 -207624.9648 3134.1032 107.1165 0.0000 48325.4359 -117791.5618 277.7269 -166116.9977 -117455.9296 277.7269 -174.2277 -146.3633 757939.8458 -174.2277 -146.3633 PRESSURE: 133840 309.858 215.812 28.6008 186.409 -210.539 254.492 41.302 242.284 379.591 GPRESSURE: 133840 362.908 195.282 84.4975 149.419 -95.4872 221.839 27.535 150.871 298.735 PRESSAVG: 133840 72.6326 41.4235 17.5222 30.9606 -33.2093 -47.2153 51.6402 -48.6436 32.9094 GPRESSAVG: 133840 71.5128 36.2851 23.2489 30.0846 -31.6945 -39.2928 44.3466 -39.807 32.3463 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 133840 CPU: 794.717, 0.00576248/step Wall: 794.717, 0.00576248/step, 0.000896386 hours remaining, 245.406250 MB of memory in use. ENERGY: 133840 3711.6014 19307.9632 14983.2988 228.2194 -208131.8322 3674.7377 110.1412 0.0000 48342.0100 -117773.8605 277.8222 -166115.8705 -117440.6132 278.0020 159.6368 188.7185 756559.3499 24.1109 24.0548 PRESSURE: 133880 -258.597 -5.50406 -27.162 -44.9031 -232.3 -237.331 -22.2498 -241.349 -612.054 GPRESSURE: 133880 -183.586 21.5088 -17.8162 -20.1095 -276.524 -229.049 -116.643 -103.593 -550.613 PRESSAVG: 133880 58.6449 -16.9391 20.7439 -56.5814 -62.3656 65.9917 17.8412 59.5105 -0.918148 GPRESSAVG: 133880 56.9033 -12.2044 8.78871 -58.351 -65.41 62.325 19.7773 50.4649 4.51825 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 133880 CPU: 794.95, 0.00581894/step Wall: 794.95, 0.00581894/step, 0.000840514 hours remaining, 245.406250 MB of memory in use. ENERGY: 133880 3687.6061 19313.6483 14973.9898 250.6738 -207618.7957 3188.1207 112.1231 0.0000 48309.5685 -117783.0653 277.6358 -166092.6338 -117439.8773 277.5859 -367.6506 -336.9079 758217.9283 -1.5463 -1.3295 PRESSURE: 133920 -219.116 11.9326 -137.836 -11.2624 -276.523 -127.372 -152.459 -162.965 -77.883 GPRESSURE: 133920 -215.857 59.6375 -100.066 -38.6315 -200.413 -110.563 -127.155 -148.419 -92.3815 PRESSAVG: 133920 35.7922 -19.1445 109.479 -49.8733 -7.52877 -146.936 112.128 -172.243 -5.10887 GPRESSAVG: 133920 35.4102 -13.335 116.482 -55.1167 -7.78811 -149.325 115.943 -167.368 -6.84491 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 133920 CPU: 795.181, 0.00577367/step Wall: 795.181, 0.00577367/step, 0.000769822 hours remaining, 245.406250 MB of memory in use. ENERGY: 133920 3744.4545 19379.8658 14913.9256 218.5587 -207907.3720 3160.2763 109.3790 0.0000 48680.2915 -117700.6206 279.7663 -166380.9121 -117370.6463 277.9004 -191.1738 -169.5502 757800.9630 7.7182 6.9257 PRESSURE: 133960 380.344 109.813 84.1364 103.169 111.693 -5.45009 94.2983 -39.6885 285.911 GPRESSURE: 133960 380.112 55.3265 42.6679 84.2339 183.71 26.1822 113.58 -68.0539 312.663 PRESSAVG: 133960 53.9733 93.8768 -22.4345 78.0823 -28.2282 -6.62183 -37.3256 -47.6882 5.2934 GPRESSAVG: 133960 51.3175 88.3035 -12.8854 79.0034 -26.6216 -4.67399 -51.878 -53.9796 6.78724 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 133960 CPU: 795.412, 0.00576279/step Wall: 795.412, 0.00576279/step, 0.000704341 hours remaining, 245.406250 MB of memory in use. ENERGY: 133960 3735.2231 19320.0784 14932.6749 233.4263 -208241.9377 3760.4620 108.9705 0.0000 48459.1346 -117691.9678 278.4953 -166151.1024 -117356.3717 278.7176 259.3159 292.1618 757154.1886 10.3462 10.4944 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 134000 WRITING COORDINATES TO RESTART FILE AT STEP 134000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 134000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 134000 -97.1146 -115.384 104.384 -89.9207 119.202 -55.6019 84.808 -35.9938 155.225 GPRESSURE: 134000 -60.8861 -71.7885 99.5378 -120.64 203.976 -86.1112 48.9782 -63.1963 120.091 PRESSAVG: 134000 -62.649 -14.9686 -49.8398 -6.93744 64.1942 119.459 -48.062 113.191 -27.8354 GPRESSAVG: 134000 -58.7057 -9.70237 -54.2308 -9.4762 63.9111 130.267 -41.9665 112.358 -33.0282 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 134000 CPU: 795.825, 0.0103313/step Wall: 795.825, 0.0103313/step, 0.00114792 hours remaining, 245.531250 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: 134000 3732.7113 19459.9350 14916.7707 234.1957 -208085.8752 3495.7914 109.3659 0.0000 48512.1945 -117624.9107 278.8002 -166137.1052 -117289.1591 278.1457 59.1041 87.7270 756832.9217 -8.7634 -9.2743 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 134000 PRESSURE: 134040 347.621 -101.093 -117.762 -32.7954 64.3428 -48.2219 -190.326 -35.1843 -515.094 GPRESSURE: 134040 330.193 -96.9276 -117.714 -46.7527 25.9955 -54.0195 -103.244 -44.4401 -380.639 PRESSAVG: 134040 30.906 -48.6555 -9.109 3.80239 -57.8186 11.033 -57.0196 34.1428 28.0757 GPRESSAVG: 134040 23.9988 -57.2944 -13.4211 8.02864 -51.6091 -0.821947 -50.1012 32.2714 27.9404 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 134040 CPU: 796.054, 0.00573075/step Wall: 796.054, 0.00573074/step, 0.000573074 hours remaining, 245.531250 MB of memory in use. ENERGY: 134040 3673.3654 19451.5447 14945.2914 250.9536 -207972.1821 3519.4691 102.0016 0.0000 48378.9195 -117650.6367 278.0343 -166029.5562 -117308.7796 278.3246 -34.3767 -8.1502 756655.4096 0.3877 0.1100 PRESSURE: 134080 -101.707 -196.126 64.3468 -154.151 -19.8241 23.3523 15.0997 5.64326 -115.22 GPRESSURE: 134080 -104.674 -130.04 33.811 -102.761 64.7474 -72.1013 92.5378 149.532 -125.062 PRESSAVG: 134080 120.052 -69.2979 24.8429 -14.7962 -96.1508 11.5204 -38.721 1.61657 -12.535 GPRESSAVG: 134080 131.483 -72.7937 15.1464 -18.5561 -104.228 7.41682 -42.612 3.23158 -17.5046 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 134080 CPU: 796.283, 0.00571955/step Wall: 796.283, 0.00571955/step, 0.000508405 hours remaining, 245.531250 MB of memory in use. ENERGY: 134080 3743.6706 19474.8713 14952.6033 223.1820 -207483.7421 3222.9123 100.5753 0.0000 48164.9104 -117601.0170 276.8044 -165765.9274 -117268.1823 277.9191 -78.9170 -54.9962 759294.6993 3.7887 3.2501 PRESSURE: 134120 -19.6362 62.3831 148.653 120.779 -438.577 -30.203 155.372 -23.2542 -383.458 GPRESSURE: 134120 -60.6652 15.0106 149.56 203.317 -375.429 -119.104 145.573 -117.437 -316.499 PRESSAVG: 134120 -60.2476 -31.3501 -2.99055 14.6243 -16.0115 -84.41 -31.0598 -87.8069 -76.8972 GPRESSAVG: 134120 -73.5231 -34.3482 4.52544 30.9213 -10.5422 -81.5044 -31.5333 -90.4608 -70.5083 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 134120 CPU: 796.511, 0.00570756/step Wall: 796.511, 0.00570757/step, 0.000443922 hours remaining, 245.531250 MB of memory in use. ENERGY: 134120 3787.5729 19220.8697 14927.8308 236.7671 -207459.9207 3089.7566 115.1824 0.0000 48420.7963 -117661.1448 278.2750 -166081.9411 -117321.3426 277.4921 -280.5570 -250.8646 760206.5784 -51.0521 -51.5245 PRESSURE: 134160 -234.553 -123.292 -29.7318 -87.2657 -127.665 -153.34 20.5632 -214.59 43.8282 GPRESSURE: 134160 -175.527 -141.489 -45.9979 -56.181 -180.542 -186.923 -152.042 -258.725 124.038 PRESSAVG: 134160 86.8827 -51.3364 48.6434 7.83464 -27.0294 -7.39945 84.5 -28.1988 14.5504 GPRESSAVG: 134160 94.5059 -46.8 47.0243 -4.7642 -35.6651 -3.92041 78.5365 -22.2185 17.1662 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 134160 CPU: 796.741, 0.00574766/step Wall: 796.741, 0.00574766/step, 0.000383177 hours remaining, 245.531250 MB of memory in use. ENERGY: 134160 3790.6582 19531.6669 14964.1718 219.4370 -208145.7649 3479.9824 118.1131 0.0000 48425.3422 -117616.3933 278.3011 -166041.7355 -117276.4092 278.1255 -106.1300 -77.3436 758750.3597 24.8012 25.3357 PRESSURE: 134200 105.224 63.9478 -309.872 38.7459 262.421 228.62 -260.727 184.096 -208.643 GPRESSURE: 134200 150.15 -55.8553 -151.881 30.0599 283.003 277.295 -186.062 160.511 -178.191 PRESSAVG: 134200 17.2343 -61.9288 -40.9288 -56.3486 40.6538 103.925 8.4482 46.2709 -16.9913 GPRESSAVG: 134200 17.2134 -68.2875 -35.9942 -50.4424 44.9048 104.851 16.0207 37.1582 -21.7212 TIMING: 134200 CPU: 796.971, 0.00574711/step Wall: 796.971, 0.00574711/step, 0.000319284 hours remaining, 245.531250 MB of memory in use. ENERGY: 134200 3729.8756 19247.9844 14883.5434 219.1978 -207882.5628 3505.8454 105.5339 0.0000 48475.9702 -117714.6119 278.5921 -166190.5821 -117376.7957 278.7297 53.0006 84.9871 758226.5689 13.6322 13.4657 PRESSURE: 134240 -85.5513 127.579 246.407 70.778 7.33427 138.452 253.3 113.385 210.084 GPRESSURE: 134240 -62.5639 113.504 237.818 119.482 62.2993 117.683 91.5824 137.667 218.207 PRESSAVG: 134240 45.1889 71.8813 44.2567 24.1739 -5.11246 -20.9035 67.7375 -48.4293 -70.2391 GPRESSAVG: 134240 44.4285 82.1844 42.4364 20.2517 -3.1235 -25.2734 59.124 -35.4174 -70.0916 TIMING: 134240 CPU: 797.2, 0.005721/step Wall: 797.2, 0.00572099/step, 0.000254266 hours remaining, 245.531250 MB of memory in use. ENERGY: 134240 3729.6986 19432.5659 14923.3173 246.4780 -207839.2744 3488.1180 113.8796 0.0000 48267.9379 -117637.2790 277.3965 -165905.2168 -117309.0188 278.1468 43.9557 72.6474 758390.2210 -10.0542 -9.5956 PRESSURE: 134280 -176.152 41.4683 -165.681 2.23435 315.654 -287.858 -125.032 -231.663 22.4705 GPRESSURE: 134280 -150.512 -67.3645 -176.679 53.8278 308.244 -329.944 -189.98 -193.528 87.1378 PRESSAVG: 134280 -92.2811 21.9902 -73.3794 -26.948 88.6769 -98.2864 -50.9035 -76.0384 8.0272 GPRESSAVG: 134280 -87.4683 18.9403 -88.2979 -20.5667 82.6557 -97.1693 -32.7122 -82.5446 9.97633 TIMING: 134280 CPU: 797.427, 0.00567308/step Wall: 797.427, 0.00567309/step, 0.000189103 hours remaining, 245.531250 MB of memory in use. ENERGY: 134280 3743.7921 19408.7767 14950.3905 224.3436 -208052.3505 3683.5289 107.4501 0.0000 48291.4416 -117642.6270 277.5316 -165934.0686 -117312.2725 278.0145 53.9907 81.6230 757210.1762 1.4743 1.7213 PRESSURE: 134320 200.136 182.631 -6.93429 144.762 82.2228 -131.955 58.5515 5.87488 -498.803 GPRESSURE: 134320 271.821 161.15 -78.2353 270.209 80.8805 -184.599 66.4259 -16.3509 -464.882 PRESSAVG: 134320 38.9921 32.7765 -71.4445 -2.4921 -18.3807 -119.62 -15.7008 -28.7714 29.0391 GPRESSAVG: 134320 29.8681 37.8539 -58.431 -13.5926 -6.42919 -115.055 -32.1525 -29.5436 27.8854 TIMING: 134320 CPU: 797.656, 0.00573903/step Wall: 797.656, 0.00573903/step, 0.000127534 hours remaining, 245.531250 MB of memory in use. ENERGY: 134320 3761.0405 19345.1519 14946.1058 233.7906 -208032.3697 3576.0764 107.5108 0.0000 48459.9801 -117602.7136 278.5002 -166062.6937 -117277.3103 277.8772 -72.1480 -37.3937 757870.0956 16.5502 17.1081 PRESSURE: 134360 401.274 95.2497 -73.7746 86.9871 115.642 -180.622 -50.1678 -34.6729 -15.0095 GPRESSURE: 134360 378.009 21.4167 -115.911 145.342 156.097 -103.049 74.8625 8.58588 53.201 PRESSAVG: 134360 -2.11201 16.8998 -54.0433 -7.04462 -22.8453 -151.083 -0.616692 2.57294 -28.7146 GPRESSAVG: 134360 2.98084 19.3842 -65.0805 3.0046 -27.0693 -155.469 7.7424 7.70301 -31.3291 TIMING: 134360 CPU: 797.885, 0.00571758/step Wall: 797.885, 0.00571758/step, 6.35286e-05 hours remaining, 245.531250 MB of memory in use. ENERGY: 134360 3739.5097 19447.5892 14916.0636 238.2168 -207822.4342 3489.6762 107.7273 0.0000 48350.3940 -117533.2574 277.8704 -165883.6515 -117196.4364 277.7328 167.3024 195.7691 759099.0661 -17.8906 -18.4725 PRESSURE: 134400 -167.38 -196.094 -28.5691 -188.879 122.975 -25.8932 -45.2243 60.274 281.417 GPRESSURE: 134400 -56.4044 -170.714 -26.9044 -153.475 175.093 -42.1164 -179.155 70.372 209.028 PRESSAVG: 134400 -1.98803 29.4278 15.9324 35.3063 1.24544 -60.3029 20.2625 49.6147 9.71009 GPRESSAVG: 134400 -5.89547 23.702 26.0832 30.1225 1.6139 -51.1069 15.0193 44.7799 14.0833 TIMING: 134400 CPU: 798.113, 0.00569902/step Wall: 798.113, 0.00569902/step, 0 hours remaining, 245.535156 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: 134400 3797.2322 19353.0823 14853.1449 237.1190 -207872.2727 3624.6267 106.3754 0.0000 48452.8497 -117447.8425 278.4592 -165900.6923 -117114.3006 278.4831 79.0039 109.2389 759058.6168 2.9892 3.2673 TCL: Setting parameter langevintemp to 283 TCL: Setting parameter langevinpistontemp to 283 TCL: Running for 600 steps PRESSURE: 134400 -173.549 -197.065 -29.3193 -189.85 118.807 -26.3658 -45.9744 59.8011 283.106 GPRESSURE: 134400 -56.7257 -170.376 -27.2093 -153.138 175.038 -42.7576 -179.46 69.7306 209.322 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 134400 3797.2322 19353.0823 14853.1449 237.1190 -207872.2730 3624.6266 106.3754 0.0000 48451.6050 -117449.0875 278.4520 -165900.6926 -117116.5960 278.4520 76.1212 109.2113 759058.6168 76.1212 109.2113 PRESSURE: 134440 42.6919 -159.126 -59.5322 -113.568 98.3747 -180.352 -103.931 -155.593 -79.0109 GPRESSURE: 134440 118.833 -133.301 -64.9241 -110.207 69.7862 -233.433 -53.39 -251.149 -47.957 PRESSAVG: 134440 -24.9294 -70.8017 56.4496 -41.2688 47.2679 20.2477 18.8876 77.7234 17.109 GPRESSAVG: 134440 -21.6421 -76.6778 51.4935 -29.0425 51.3977 7.40289 26.5389 80.0952 10.1738 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 134440 CPU: 798.354, 0.00571825/step Wall: 798.354, 0.00571824/step, 0.000889504 hours remaining, 245.531250 MB of memory in use. ENERGY: 134440 3708.2575 19382.4034 14936.6986 235.4510 -207616.5161 3468.9666 95.9836 0.0000 48353.6072 -117435.1481 277.8888 -165788.7553 -117098.7349 278.1486 20.6852 46.8874 759156.6142 13.1491 13.3098 PRESSURE: 134480 2.36839 287.933 -124.122 306.424 -190.519 97.6083 -128.082 95.6676 3.85218 GPRESSURE: 134480 -9.07178 224.999 -87.2376 245.149 -55.3127 183.592 -78.1858 192.856 -28.0499 PRESSAVG: 134480 9.24753 140.197 25.691 166.426 -35.9949 -33.6784 -12.1577 -20.7076 58.7183 GPRESSAVG: 134480 9.96317 144.368 33.8963 140.829 -41.9058 -30.0191 -18.5659 -5.6347 63.6126 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 134480 CPU: 798.582, 0.00570075/step Wall: 798.582, 0.00570075/step, 0.000823441 hours remaining, 245.531250 MB of memory in use. ENERGY: 134480 3690.5318 19382.2055 14970.4443 245.2569 -207626.0639 3402.8183 102.4028 0.0000 48507.5104 -117324.8939 278.7733 -165832.4043 -116984.7035 278.6311 -61.4328 -30.8115 758793.0765 10.6570 10.5567 PRESSURE: 134520 -410.12 -135.677 305.908 -164.54 -95.0782 -75.9394 318.297 -159.708 -310.794 GPRESSURE: 134520 -382.067 -19.8693 298.097 -4.33059 -102.469 -29.8156 352.365 -251.541 -257.784 PRESSAVG: 134520 -62.0398 -81.44 -18.0459 -80.7814 57.7357 41.2823 -14.5024 -4.17906 -44.5301 GPRESSAVG: 134520 -60.3039 -76.5 -26.7501 -62.0564 52.7958 48.6618 -9.83483 -25.1493 -42.6913 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 134520 CPU: 798.812, 0.00573277/step Wall: 798.812, 0.00573277/step, 0.00076437 hours remaining, 245.531250 MB of memory in use. ENERGY: 134520 3783.7503 19367.8106 14979.2117 239.5654 -207653.5758 3325.4633 114.0404 0.0000 48511.5513 -117332.1828 278.7966 -165843.7341 -116998.6969 279.0164 -271.9977 -247.4401 757575.3967 -16.2781 -16.7331 PRESSURE: 134560 -184.094 185.6 -213.412 176.019 -142.017 51.2684 -154.136 -85.9277 -67.5131 GPRESSURE: 134560 -168.338 -4.69118 -187.047 68.7603 -36.3253 208.054 -203.124 -147.648 -95.0901 PRESSAVG: 134560 -13.6457 -35.8998 -37.7873 -60.805 62.0668 43.0714 6.36661 -63.3728 28.9021 GPRESSAVG: 134560 -19.2287 -37.8125 -31.5089 -73.7649 69.2201 45.4641 12.8137 -56.7102 27.0589 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 134560 CPU: 799.042, 0.00577108/step Wall: 799.042, 0.00577108/step, 0.000705355 hours remaining, 245.531250 MB of memory in use. ENERGY: 134560 3800.0528 19327.6541 14960.4799 210.5480 -207484.0221 3312.5143 114.4161 0.0000 48491.3287 -117267.0282 278.6803 -165758.3569 -116926.8587 279.4387 -131.2079 -99.9178 757969.2039 25.7744 25.6834 PRESSURE: 134600 22.8907 -139.698 -51.3072 -139.891 -158.598 -117.739 17.5253 -209.727 -244.258 GPRESSURE: 134600 74.2726 -103.995 -12.1885 89.1865 -176.243 -169.881 -109.171 -225.726 -184.912 PRESSAVG: 134600 31.2291 30.0224 -42.6296 29.4675 10.2894 -49.1613 30.4424 -174.738 -15.8484 GPRESSAVG: 134600 37.9273 24.5975 -46.1689 41.0045 4.29719 -69.1034 12.7414 -164.845 -15.7854 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 134600 CPU: 799.271, 0.0057224/step Wall: 799.271, 0.0057224/step, 0.000635822 hours remaining, 245.531250 MB of memory in use. ENERGY: 134600 3681.3936 19441.8026 14897.9092 245.6614 -207498.5669 3345.9062 112.4760 0.0000 48458.3916 -117315.0264 278.4910 -165773.4180 -116971.5378 278.6192 -126.6551 -95.6276 757699.7718 8.5567 8.8130 PRESSURE: 134640 249.136 72.6893 46.5336 96.3687 63.933 -108.93 -5.10494 -130.025 9.15556 GPRESSURE: 134640 249.682 -60.038 112.921 -47.7306 186.322 19.8887 81.2847 -130.899 -35.0697 PRESSAVG: 134640 -80.0581 53.9341 80.884 57.8219 1.50226 -121.913 85.1343 -179.364 15.1238 GPRESSAVG: 134640 -88.5639 39.6816 88.6452 51.096 11.0075 -117.829 92.1228 -187.304 14.1584 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 134640 CPU: 799.503, 0.00580376/step Wall: 799.503, 0.00580376/step, 0.000580376 hours remaining, 245.535156 MB of memory in use. ENERGY: 134640 3795.4143 19286.9599 14913.8026 242.6805 -207765.0306 3575.8619 105.5582 0.0000 48689.3013 -117155.4519 279.8181 -165844.7532 -116817.3456 278.7237 107.4081 133.6445 756933.2283 -21.1440 -21.1327 PRESSURE: 134680 149.794 4.99788 9.76078 5.88277 159.998 41.4635 -71.2673 97.3208 295.695 GPRESSURE: 134680 222.003 97.9334 -89.4477 56.3968 162.419 -16.0017 -50.7971 19.5689 325.132 PRESSAVG: 134680 50.0059 -1.73381 -1.73689 12.7071 -11.3484 -62.6876 -68.7181 -53.235 -59.2576 GPRESSAVG: 134680 53.2061 10.2924 -17.3075 16.0077 -17.9826 -56.2976 -63.3246 -53.1138 -55.6316 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 134680 CPU: 799.732, 0.00570421/step Wall: 799.732, 0.0057042/step, 0.00050704 hours remaining, 245.531250 MB of memory in use. ENERGY: 134680 3782.4172 19354.3009 14970.9464 231.3844 -207695.6609 3419.8726 110.1910 0.0000 48553.1268 -117273.4216 279.0355 -165826.5484 -116940.0486 279.3319 201.8292 236.5183 757284.9248 -6.8667 -6.8027 PRESSURE: 134720 191.563 131.481 -97.9167 138.555 -173.248 -368.501 -200.96 -216.601 -155.072 GPRESSURE: 134720 142.021 23.8682 -149.537 29.4341 -76.9751 -297.574 -200.82 -71.6061 -111.835 PRESSAVG: 134720 18.6835 61.7823 23.9071 66.6213 -36.6629 -152.896 -65.7001 -40.2607 94.0661 GPRESSAVG: 134720 17.8808 74.2501 33.8433 69.3725 -30.5459 -160.347 -71.3042 -40.9922 88.2095 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 134720 CPU: 799.96, 0.00570854/step Wall: 799.96, 0.00570853/step, 0.000443997 hours remaining, 245.488281 MB of memory in use. ENERGY: 134720 3723.8400 19395.2717 14930.4330 243.0323 -207816.9794 3585.0563 118.3049 0.0000 48424.6382 -117396.4029 278.2971 -165821.0412 -117060.6790 278.7351 -45.5854 -15.5963 757410.2238 25.3622 25.1815 PRESSURE: 134760 -200.811 -68.2115 167.032 -91.5466 71.5857 -135.642 86.6843 17.3921 -251.674 GPRESSURE: 134760 -101.321 83.3787 191.658 41.1551 51.5706 -189.947 -12.7438 -145.171 -233.071 PRESSAVG: 134760 -31.9242 19.1533 91.1029 9.60313 -113.672 -169.848 -6.02898 -31.5373 -64.7057 GPRESSAVG: 134760 -32.4983 10.8097 87.4442 10.4464 -114.166 -162.045 -12.6322 -39.2752 -63.5792 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 134760 CPU: 800.189, 0.00572534/step Wall: 800.189, 0.00572535/step, 0.00038169 hours remaining, 245.488281 MB of memory in use. ENERGY: 134760 3746.0448 19347.5504 14988.3097 214.0497 -208117.4320 3756.8409 108.3037 0.0000 48585.1247 -117371.2081 279.2194 -165956.3329 -117029.3837 278.4947 -126.9664 -94.2740 758757.9877 -70.1005 -70.0812 PRESSURE: 134800 130.157 31.8063 129.061 -45.6998 -544.538 -99.1974 41.5764 -1.44792 -85.3326 GPRESSURE: 134800 106.668 -6.519 132.594 -125.99 -402.786 -88.2838 71.6665 -56.5868 -94.8788 PRESSAVG: 134800 32.0878 25.2418 162.505 -22.567 -162.044 -101.647 72.8687 25.9207 -42.6625 GPRESSAVG: 134800 35.2374 25.7043 174.661 -22.8386 -166.077 -101.748 76.394 30.7864 -42.5244 TIMING: 134800 CPU: 800.418, 0.00571676/step Wall: 800.418, 0.00571676/step, 0.000317598 hours remaining, 245.488281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 134800 3791.8734 19360.8392 14926.4186 244.8963 -207793.1974 3440.7339 105.6701 0.0000 48591.6596 -117331.1065 279.2569 -165922.7661 -116994.5228 278.7722 -166.5712 -130.3321 757826.2870 -57.5396 -57.7880 PRESSURE: 134840 -132.438 -180.757 -5.02397 -265.915 47.2932 -75.1548 -38.5464 -50.1219 71.3456 GPRESSURE: 134840 -97.4991 -171.058 -50.4501 -259.417 110.927 -73.2836 -19.243 -35.3755 74.8908 PRESSAVG: 134840 5.3267 70.4669 83.7825 -16.2838 34.0038 -22.8147 24.2869 29.891 11.4464 GPRESSAVG: 134840 7.54058 71.6197 73.1528 -18.2666 31.8264 -25.1891 31.63 32.004 11.6885 TIMING: 134840 CPU: 800.648, 0.00577116/step Wall: 800.648, 0.00577116/step, 0.000256496 hours remaining, 245.488281 MB of memory in use. ENERGY: 134840 3775.1399 19465.4308 14940.8485 229.6598 -207732.3608 3436.5523 111.9662 0.0000 48584.0368 -117188.7263 279.2131 -165772.7632 -116854.6339 279.0494 -4.5996 29.4396 756830.6266 16.9257 17.0185 PRESSURE: 134880 -391.42 25.6246 -20.2409 -54.8578 -177.929 -143.831 5.32721 -158.098 -121.499 GPRESSURE: 134880 -357.569 59.3568 6.37208 -60.5048 -159.776 -210.227 -44.9007 -257.447 -94.5337 PRESSAVG: 134880 -68.1131 -49.8568 103.351 -130.679 8.46522 -130.508 97.05 -129.286 77.9309 GPRESSAVG: 134880 -67.3527 -43.0081 102.483 -128.436 5.39939 -132.13 86.829 -129.534 80.5818 TIMING: 134880 CPU: 800.877, 0.00571156/step Wall: 800.877, 0.00571156/step, 0.000190385 hours remaining, 245.406250 MB of memory in use. ENERGY: 134880 3727.6820 19387.1708 14939.8234 231.3112 -207341.6190 3144.9067 113.1802 0.0000 48580.4681 -117217.0767 279.1926 -165797.5448 -116867.4095 278.9118 -230.2826 -203.9595 758580.5725 6.0943 6.2095 PRESSURE: 134920 -154.879 -73.2423 45.7392 -107.665 -200.062 -14.5139 90.0471 -40.5539 77.2672 GPRESSURE: 134920 -97.6393 -77.5581 41.7316 -128.604 -26.7554 20.691 72.273 -60.0501 -45.4039 PRESSAVG: 134920 -3.25063 91.8064 -78.1186 38.8959 110.797 -73.8048 -37.8714 -90.3244 -73.2412 GPRESSAVG: 134920 -8.55228 96.2697 -74.7052 23.7173 122.708 -68.4777 -31.9744 -93.798 -77.8371 TIMING: 134920 CPU: 801.107, 0.00575391/step Wall: 801.107, 0.00575391/step, 0.000127865 hours remaining, 245.402344 MB of memory in use. ENERGY: 134920 3810.1431 19261.1604 14970.3793 231.4794 -207356.0993 3281.1335 111.1067 0.0000 48564.4162 -117126.2805 279.1004 -165690.6968 -116786.6247 279.1058 -92.5581 -56.5996 757078.7907 11.4351 12.1061 PRESSURE: 134960 150.756 -27.8774 -104.464 -52.2823 153.951 -67.0571 -126.62 -43.558 330 GPRESSURE: 134960 134.483 99.7855 -144.638 -2.56351 203.443 -4.51516 -153.558 -37.911 373.529 PRESSAVG: 134960 -67.3882 93.1879 -54.411 64.7038 -5.99602 25.6317 -40.1293 23.6357 38.297 GPRESSAVG: 134960 -69.3204 89.8103 -59.3581 75.8826 -11.9385 27.3267 -40.4121 20.8179 45.8995 TIMING: 134960 CPU: 801.337, 0.00574887/step Wall: 801.337, 0.00574886/step, 6.38762e-05 hours remaining, 245.398438 MB of memory in use. ENERGY: 134960 3743.3003 19514.0100 14999.7019 232.6395 -207727.4658 3473.8447 115.1770 0.0000 48627.9155 -117020.8769 279.4653 -165648.7924 -116688.3968 278.5956 211.5691 237.1518 756159.2676 -11.6957 -11.7865 PRESSURE: 135000 87.789 -29.8202 0.686431 -48.8828 -233.466 248.709 -57.87 287.13 -361.615 GPRESSURE: 135000 142.149 -83.274 81.2902 -190.427 -216.356 316.669 35.3997 163.825 -331.244 PRESSAVG: 135000 58.7483 80.1532 103.831 61.5971 63.8428 -19.5409 47.3606 24.2614 16.2713 GPRESSAVG: 135000 63.5853 67.2902 110.699 54.2553 56.984 -26.9966 52.7899 27.3136 18.8031 TIMING: 135000 CPU: 801.566, 0.00573655/step Wall: 801.566, 0.00573656/step, 0 hours remaining, 245.398438 MB of memory in use. ENERGY: 135000 3822.6813 19399.7969 15035.9675 243.8636 -207491.6146 3462.7612 107.1366 0.0000 48468.7074 -116950.7000 278.5503 -165419.4074 -116620.3409 280.0985 -169.0975 -135.1503 757704.9436 46.2875 46.4575 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 135000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 135000 WRITING COORDINATES TO RESTART FILE AT STEP 135000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 135000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 284 TCL: Setting parameter langevinpistontemp to 284 TCL: Running for 600 steps PRESSURE: 135000 87.3079 -29.1353 -1.90758 -48.198 -232.232 248.34 -60.464 286.76 -358.901 GPRESSURE: 135000 142.368 -83.0284 80.9477 -190.182 -215.979 316.719 35.0572 163.875 -331.317 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 135000 3822.6813 19399.7969 15035.9675 243.8636 -207491.6155 3462.7612 107.1366 0.0000 48467.4551 -116951.9533 278.5431 -165419.4084 -116623.7310 278.5431 -167.9416 -134.9757 757704.9436 -167.9416 -134.9757 PRESSURE: 135040 113.992 -59.1288 -250.651 -61.0828 146.728 18.7054 -251.414 1.09011 -18.5132 GPRESSURE: 135040 97.5238 1.08325 -286.59 23.9813 194.146 25.136 -190.329 -67.9139 30.1644 PRESSAVG: 135040 -68.127 -37.734 46.9334 -56.2301 99.4855 -15.8966 26.3447 -11.029 53.2625 GPRESSAVG: 135040 -68.9091 -32.8637 40.8708 -44.2816 108.684 -20.8028 22.5727 -3.69031 46.1158 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135040 CPU: 802.982, 0.00572879/step Wall: 802.982, 0.00572879/step, 0.000891146 hours remaining, 245.398438 MB of memory in use. ENERGY: 135040 3733.2132 19340.7672 14958.0258 249.7228 -207539.8884 3508.2488 111.6152 0.0000 48723.1166 -116915.1787 280.0124 -165638.2953 -116569.8657 279.7205 80.7356 107.2782 757680.3989 28.2070 28.6302 PRESSURE: 135080 52.6815 106.279 -188.422 133.526 -148.925 43.7539 -171.998 -1.17891 9.81897 GPRESSURE: 135080 69.4654 67.3613 -89.5173 69.1 -85.7092 37.8563 -126.404 23.2079 24.4337 PRESSAVG: 135080 91.9623 -18.2224 14.7133 1.93401 -42.9138 83.2659 26.7625 35.6872 17.2313 GPRESSAVG: 135080 95.1523 -24.742 17.7462 -9.76194 -49.4482 91.292 34.0772 27.8039 19.6034 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135080 CPU: 803.211, 0.00571105/step Wall: 803.211, 0.00571106/step, 0.00082493 hours remaining, 245.441406 MB of memory in use. ENERGY: 135080 3769.0686 19469.9616 14967.6385 267.2884 -207313.7826 3381.9814 124.1381 0.0000 48619.8256 -116713.8805 279.4188 -165333.7061 -116373.7206 279.3025 -28.8083 2.7300 758139.9103 22.0933 21.7691 PRESSURE: 135120 -240.341 -182.52 230.189 -167.655 -438.979 91.5518 189.727 17.882 -254.091 GPRESSURE: 135120 -292.003 -142.203 189.723 -73.2138 -379.065 176.383 202.349 -113.523 -180.432 PRESSAVG: 135120 -32.2665 -26.4672 4.48954 -5.01188 48.1944 -14.8464 -15.595 -61.2771 -84.6584 GPRESSAVG: 135120 -45.0268 -15.7134 -2.62919 -2.24772 59.0665 -11.0553 -26.451 -54.3994 -82.3664 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135120 CPU: 803.441, 0.00576178/step Wall: 803.441, 0.00576177/step, 0.000768237 hours remaining, 245.441406 MB of memory in use. ENERGY: 135120 3763.9268 19465.8187 15053.6497 245.0430 -207066.7173 3103.1337 125.6759 0.0000 48609.6119 -116699.8576 279.3601 -165309.4695 -116369.7017 279.3486 -311.1374 -283.8333 759109.3710 -22.9101 -22.7756 PRESSURE: 135160 -182.796 -26.7853 -100.101 -38.7051 -140.387 164.962 -147.512 74.6941 -114.53 GPRESSURE: 135160 -75.42 -25.4924 9.9306 -106.423 -207.727 106.401 -79.4525 198.319 -71.9239 PRESSAVG: 135160 -69.4989 -103.037 116.648 -95.4575 14.218 143.113 76.0377 61.1023 -28.2753 GPRESSAVG: 135160 -53.6673 -106.969 127.664 -87.5798 -0.495169 136.483 73.2554 55.0236 -29.5041 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135160 CPU: 803.674, 0.00582437/step Wall: 803.674, 0.00582438/step, 0.000711869 hours remaining, 245.445312 MB of memory in use. ENERGY: 135160 3769.9409 19587.3110 14955.1673 245.4955 -207137.7936 3148.4323 117.1904 0.0000 48688.4247 -116625.8315 279.8130 -165314.2562 -116283.8789 279.6659 -145.9044 -118.3570 759115.4945 -27.8521 -27.8888 PRESSURE: 135200 -120.266 -112.666 -144.479 -145.106 212.413 64.8855 -238.462 -8.40171 243.717 GPRESSURE: 135200 -179.283 -84.1208 -145.414 -200.509 326.914 146.998 -170.483 -43.8827 278.266 PRESSAVG: 135200 38.6879 -32.5884 111.611 -49.8653 -18.9613 116.324 53.3766 33.4752 17.8182 GPRESSAVG: 135200 30.1064 -32.3552 97.644 -52.2363 -4.87263 115.165 64.5569 34.6523 14.0907 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135200 CPU: 803.903, 0.00573396/step Wall: 803.903, 0.00573396/step, 0.000637107 hours remaining, 245.406250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 135200 3726.2337 19612.5218 14937.0296 244.1000 -207550.1168 3566.7656 105.9370 0.0000 48718.4229 -116639.1060 279.9854 -165357.5289 -116301.9290 280.2856 111.9545 141.9658 758807.7159 12.5149 13.1082 PRESSURE: 135240 -163.482 8.50583 292.853 -22.3826 -83.721 26.4924 155.639 -58.6523 -151.268 GPRESSURE: 135240 -127.764 2.75427 259.688 26.0437 -86.007 -15.6083 129.656 -64.2211 -105.583 PRESSAVG: 135240 -62.702 86.2105 72.5639 45.1494 -45.1555 -60.2325 -43.5623 -154.094 -41.7952 GPRESSAVG: 135240 -61.3096 94.1035 76.2996 40.6106 -50.623 -57.6834 -49.6106 -150.654 -37.614 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135240 CPU: 804.134, 0.00575823/step Wall: 804.134, 0.00575822/step, 0.000575822 hours remaining, 245.406250 MB of memory in use. ENERGY: 135240 3733.9698 19532.5052 14960.6366 236.8878 -206990.3482 3064.4094 105.2119 0.0000 48650.4061 -116706.3214 279.5946 -165356.7275 -116367.5438 279.7456 -132.8237 -106.4512 760461.9199 -49.8842 -49.8489 PRESSURE: 135280 -6.26253 -34.1662 -123.702 -45.635 32.6004 -135.922 -221.895 -175.214 -126.907 GPRESSURE: 135280 -13.8885 40.5397 -12.4423 -64.2441 138.38 -101.822 -417.019 -129.085 -126.481 PRESSAVG: 135280 -10.8314 32.7179 150.963 12.0777 -45.1954 33.7511 28.194 -23.681 -48.6284 GPRESSAVG: 135280 -9.93622 29.5901 158.3 16.6376 -40.1439 35.1295 30.1249 -22.0829 -52.5346 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135280 CPU: 804.364, 0.00575608/step Wall: 804.364, 0.00575608/step, 0.000511651 hours remaining, 245.414062 MB of memory in use. ENERGY: 135280 3703.9914 19607.0732 14975.2794 238.6817 -207431.4637 3648.7932 110.0046 0.0000 48560.8207 -116586.8195 279.0797 -165147.6402 -116252.1150 279.6247 -33.5229 -0.6631 759252.6282 -34.8851 -34.2049 PRESSURE: 135320 -149.32 -13.3946 104.212 10.7286 -46.0126 218.836 57.0031 220.452 -228.041 GPRESSURE: 135320 -161.263 -12.2854 102.925 -5.09771 3.15036 167.225 55.8147 234.961 -168.273 PRESSAVG: 135320 3.98206 37.3843 74.183 47.9368 -3.18846 -39.2289 2.46993 -62.1621 -61.464 GPRESSAVG: 135320 6.06304 30.7017 68.7801 43.8695 -10.9806 -40.9161 3.01833 -67.2507 -55.0575 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135320 CPU: 804.592, 0.00570488/step Wall: 804.592, 0.0057049/step, 0.000443714 hours remaining, 245.535156 MB of memory in use. ENERGY: 135320 3713.1401 19481.0393 15036.5316 233.0646 -207328.5744 3360.2904 118.4511 0.0000 48762.1608 -116623.8964 280.2368 -165386.0572 -116278.3509 280.2535 -141.1247 -108.7953 759012.1743 -20.2235 -19.9917 PRESSURE: 135360 -146.053 -36.1976 -80.6711 -11.5473 -244.091 -148.061 -27.7001 -45.7859 -252.573 GPRESSURE: 135360 -149.011 35.297 -127.878 -33.9755 -214.801 -53.9377 53.2609 -107.974 -205.261 PRESSAVG: 135360 -44.9619 -45.0938 37.1965 -26.4697 -30.3004 -118.48 42.632 -65.4748 2.86797 GPRESSAVG: 135360 -46.667 -41.9267 44.9233 -28.2408 -26.7707 -118.272 33.1371 -64.6859 0.0108674 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135360 CPU: 804.82, 0.00570557/step Wall: 804.82, 0.00570557/step, 0.000380371 hours remaining, 245.535156 MB of memory in use. ENERGY: 135360 3844.7930 19418.9026 15029.7945 233.6707 -207286.7917 3356.1336 110.6333 0.0000 48811.9311 -116480.9329 280.5228 -165292.8640 -116140.7801 279.9866 -214.2389 -189.6908 758485.8898 -24.1314 -24.4756 PRESSURE: 135400 163.658 244.327 21.5706 282.211 -22.39 -30.1768 146.187 -7.18244 179.301 GPRESSURE: 135400 202.973 229.673 16.8833 278.628 52.4921 12.3008 141.51 42.3384 164.253 PRESSAVG: 135400 -25.4664 69.7781 -86.0029 101.278 -8.07543 -132.206 5.7365 -70.2325 0.349326 GPRESSAVG: 135400 -20.8293 57.0184 -96.6799 113.648 -6.68075 -125.382 20.031 -66.3465 -3.53348 TIMING: 135400 CPU: 805.05, 0.00573922/step Wall: 805.05, 0.00573922/step, 0.000318845 hours remaining, 245.492188 MB of memory in use. ENERGY: 135400 3764.2515 19390.8781 14998.9323 253.0650 -207354.6560 3625.5495 113.8344 0.0000 48716.6620 -116491.4832 279.9753 -165208.1452 -116156.8431 279.9171 106.8564 139.9060 757922.5952 -11.0642 -10.3479 PRESSURE: 135440 -219.186 -45.3933 -212.326 32.2037 39.0566 -104.485 -44.0435 -107.442 -17.972 GPRESSURE: 135440 -165.822 -2.38236 -139.207 30.2108 70.3943 -76.5067 -52.8094 21.5595 -8.38796 PRESSAVG: 135440 -31.4003 -66.2748 -40.5321 -12.9667 -14.286 57.0308 115.997 63.0835 -63.8413 GPRESSAVG: 135440 -35.6713 -53.1196 -37.1001 -17.0791 -16.5599 56.6626 113.201 56.7545 -58.9308 TIMING: 135440 CPU: 805.28, 0.00576104/step Wall: 805.28, 0.00576103/step, 0.000256046 hours remaining, 245.488281 MB of memory in use. ENERGY: 135440 3740.7940 19428.8319 15017.1326 244.5715 -207330.5221 3288.9165 123.1659 0.0000 49199.5913 -116287.5186 282.7507 -165487.1099 -115943.4163 280.8101 -66.0337 -34.6051 758616.6717 -36.5092 -37.0540 PRESSURE: 135480 95.3419 -99.8726 -49.5781 14.0772 3.68431 137.159 53.2731 103.067 -232.457 GPRESSURE: 135480 105.35 -188.239 -56.0221 18.6274 39.1264 261.938 53.4002 34.5798 -187.474 PRESSAVG: 135480 -38.9997 13.9163 -212.528 112.098 97.773 117.482 -66.7957 101.364 -16.4239 GPRESSAVG: 135480 -34.7726 12.1811 -215.533 114.474 98.3159 110.583 -74.5505 109.448 -20.2637 TIMING: 135480 CPU: 805.511, 0.00575495/step Wall: 805.511, 0.00575496/step, 0.000191832 hours remaining, 245.531250 MB of memory in use. ENERGY: 135480 3797.0424 19516.1169 14975.2946 249.9822 -206977.8007 3253.5120 111.2856 0.0000 48840.1952 -116234.3718 280.6853 -165074.5670 -115895.9584 280.9663 -44.4771 -14.3327 758731.4169 14.1165 14.4265 PRESSURE: 135520 -60.9324 -56.1216 46.8083 8.08338 -235.066 -242.037 77.346 -309.624 172.519 GPRESSURE: 135520 -60.7287 -4.98934 37.6301 12.0986 -110.379 -288.97 103.056 -353.758 122.048 PRESSAVG: 135520 23.3363 -21.8144 -88.1891 81.6339 4.26889 11.0643 -28.0724 -34.7681 27.0174 GPRESSAVG: 135520 18.6499 -20.4146 -83.67 74.7668 4.57179 11.7601 -26.8288 -37.4568 28.9402 TIMING: 135520 CPU: 805.741, 0.00575387/step Wall: 805.741, 0.00575387/step, 0.000127864 hours remaining, 245.546875 MB of memory in use. ENERGY: 135520 3826.6203 19593.5157 14951.0907 228.7353 -207309.7237 3433.1678 109.1645 0.0000 49084.3492 -116083.0801 282.0884 -165167.4293 -115748.0317 281.6632 -41.1598 -16.3531 759032.2928 18.2075 17.3873 PRESSURE: 135560 -227.646 150.962 190.365 179.744 -10.7935 148.363 155.77 135.837 136.064 GPRESSURE: 135560 -147.31 171.152 192.626 227.193 -7.2306 267.54 115.551 95.9363 122.561 PRESSAVG: 135560 150.129 -65.7614 78.689 -27.8392 63.7619 78.007 72.8918 34.7373 8.96215 GPRESSAVG: 135560 154.972 -70.872 76.4195 -25.276 60.3837 75.3837 72.169 33.0581 7.36372 TIMING: 135560 CPU: 805.97, 0.0057357/step Wall: 805.97, 0.0057357/step, 6.373e-05 hours remaining, 245.507812 MB of memory in use. ENERGY: 135560 3767.3070 19549.7152 14991.2477 231.0652 -207304.7111 3418.8659 113.7678 0.0000 49089.0622 -116143.6803 282.1155 -165232.7424 -115796.0970 281.4863 -34.1249 -10.6599 758862.5984 74.2844 74.2398 PRESSURE: 135600 -286.577 46.4784 83.1135 22.6327 -221.572 -58.5107 25.6676 -121.81 -262.762 GPRESSURE: 135600 -220.828 94.4231 12.6196 19.1539 -236.803 -24.5069 17.4654 -142.38 -207.939 PRESSAVG: 135600 19.2879 38.8053 39.2547 30.4051 -105.833 44.0766 -0.364583 14.9832 -1.3479 GPRESSAVG: 135600 14.7212 44.0278 44.4028 31.3136 -101.646 54.839 -0.639533 15.2443 -0.883575 TIMING: 135600 CPU: 806.201, 0.00576347/step Wall: 806.201, 0.00576347/step, 0 hours remaining, 245.507812 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: 135600 3783.6408 19360.2471 14996.2436 242.6266 -207192.5644 3325.7810 109.7064 0.0000 49153.8147 -116220.5041 282.4876 -165374.3188 -115867.0827 281.1883 -256.9703 -221.8565 759661.0933 -29.2978 -29.2694 TCL: Setting parameter langevintemp to 285 TCL: Setting parameter langevinpistontemp to 285 TCL: Running for 600 steps PRESSURE: 135600 -288.075 48.0001 82.1589 24.1539 -220.167 -59.0146 24.7129 -122.314 -262.666 GPRESSURE: 135600 -220.934 94.3686 12.4773 19.0988 -236.03 -24.1614 17.3231 -142.035 -208.04 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 135600 3783.6408 19360.2471 14996.2436 242.6266 -207192.5654 3325.7810 109.7064 0.0000 49152.5578 -116221.7620 282.4804 -165374.3198 -115872.8713 282.4804 -256.9695 -221.6678 759661.0933 -256.9695 -221.6678 PRESSURE: 135640 30.8075 12.0605 436.622 -14.1714 69.53 54.127 389.859 66.4052 19.269 GPRESSURE: 135640 20.0281 -107.568 384.879 -45.8046 161.801 30.0946 379.67 146.177 22.5472 PRESSAVG: 135640 49.9212 -27.6029 263 -51.214 -3.21714 106.741 210.946 59.0573 8.46308 GPRESSAVG: 135640 48.4972 -27.6078 267.429 -60.3374 -0.609048 99.913 210.109 53.4922 6.76514 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135640 CPU: 806.446, 0.00581712/step Wall: 806.446, 0.00581712/step, 0.000904885 hours remaining, 245.507812 MB of memory in use. ENERGY: 135640 3776.7639 19516.1466 15002.3999 248.1457 -207456.7460 3422.5267 113.8468 0.0000 49200.1848 -116176.7315 282.7541 -165376.9163 -115836.7769 281.6222 39.8688 68.1254 759803.0278 18.3890 18.2177 PRESSURE: 135680 2.88424 -48.9576 55.1827 -45.8852 -197.772 -139.639 80.2644 -102.578 -73.5648 GPRESSURE: 135680 105.086 7.45582 105.252 -83.7808 -155.687 -140.485 153.797 -96.5054 -134.123 PRESSAVG: 135680 27.4061 -51.6544 142.312 -64.5475 0.0279576 -40.7531 126.465 -20.5635 -88.7437 GPRESSAVG: 135680 30.2377 -53.1419 145.002 -59.2202 -2.95994 -43.7291 129.042 -19.4468 -88.779 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135680 CPU: 806.677, 0.00576882/step Wall: 806.677, 0.00576883/step, 0.000833275 hours remaining, 245.507812 MB of memory in use. ENERGY: 135680 3757.7496 19581.8192 15024.2412 250.3181 -207353.9333 3376.6743 117.3658 0.0000 49154.9608 -116090.8043 282.4942 -165245.7652 -115732.8597 281.3143 -89.4842 -61.5747 760727.7188 -20.4366 -20.5004 PRESSURE: 135720 -16.9814 -114.908 -36.1629 -86.8633 -167.317 62.0187 8.40276 138.408 190.332 GPRESSURE: 135720 130.722 -155.198 -19.192 -50.9016 -114.764 111.463 30.4263 97.7698 91.1467 PRESSAVG: 135720 46.8359 -27.0991 -27.9221 -9.44408 -71.766 -70.8342 6.80189 -5.43229 -27.6538 GPRESSAVG: 135720 49.5182 -20.4618 -40.0176 -12.0469 -77.6125 -64.1102 10.5226 -3.33498 -24.4596 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135720 CPU: 806.909, 0.00581086/step Wall: 806.909, 0.00581086/step, 0.000774781 hours remaining, 245.468750 MB of memory in use. ENERGY: 135720 3743.1831 19497.6226 14998.0813 260.9971 -207204.9669 3474.2092 107.7363 0.0000 49078.0934 -116045.0438 282.0525 -165123.1372 -115693.4496 281.4737 2.0111 35.7017 759424.1273 -17.5280 -17.5179 PRESSURE: 135760 -11.0754 -237.657 -69.3001 -181.031 53.973 -72.1255 12.9605 -26.8526 98.0127 GPRESSURE: 135760 -49.2695 -264.246 -81.9887 -175.367 94.112 -9.64413 -42.3109 -31.0832 180.892 PRESSAVG: 135760 -9.99138 -137.763 -83.4023 -89.7705 -48.9485 -2.80337 -17.6665 52.8335 -38.0596 GPRESSAVG: 135760 -21.4081 -140.438 -79.2894 -86.4886 -37.4996 -0.438918 -15.7347 49.4909 -38.3512 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135760 CPU: 807.141, 0.00578786/step Wall: 807.141, 0.00578786/step, 0.000707405 hours remaining, 245.546875 MB of memory in use. ENERGY: 135760 3752.2018 19634.0654 15059.6748 232.6633 -207053.0618 3414.7665 115.7277 0.0000 48840.7416 -116003.2207 280.6884 -164843.9623 -115668.7263 280.9156 46.9701 75.2447 760073.7898 -32.3332 -32.4196 PRESSURE: 135800 -30.5709 -43.6851 -143.902 12.2111 57.1316 -274.61 -105.862 -302.978 -70.387 GPRESSURE: 135800 -20.5131 -127.914 -216.929 3.59968 130.783 -190.091 -100.506 -256.588 -52.5668 PRESSAVG: 135800 59.3608 -2.6464 -43.326 54.4764 -25.4598 -134.96 24.2523 -115.21 2.96828 GPRESSAVG: 135800 65.7177 0.163036 -55.5825 54.0886 -30.753 -135.121 24.0665 -119.784 2.68984 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135800 CPU: 807.372, 0.0057808/step Wall: 807.372, 0.00578081/step, 0.000642312 hours remaining, 245.546875 MB of memory in use. ENERGY: 135800 3723.7256 19659.7577 14962.8002 236.1590 -207114.5879 3371.6967 112.8842 0.0000 49101.8358 -115945.7287 282.1889 -165047.5645 -115603.5146 281.8952 -14.6088 19.2345 760277.8723 12.2898 12.5515 PRESSURE: 135840 -44.8516 36.6718 16.0408 48.7741 153.603 191.036 9.56421 91.2787 225.944 GPRESSURE: 135840 23.3678 -43.5359 68.7019 90.0267 44.055 215.726 -40.755 8.33844 354.205 PRESSAVG: 135840 29.4164 24.0535 -7.12139 56.8065 -74.7229 -119.248 5.95473 -185.514 -5.06395 GPRESSAVG: 135840 33.0473 18.3316 -1.43223 60.97 -75.4157 -121.446 -0.172549 -181.206 -8.36988 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135840 CPU: 807.602, 0.00574766/step Wall: 807.602, 0.00574765/step, 0.000574765 hours remaining, 245.546875 MB of memory in use. ENERGY: 135840 3774.7790 19437.3601 15006.3920 230.5620 -206946.8425 3507.0215 115.0874 0.0000 48901.5234 -115974.1171 281.0377 -164875.6405 -115629.6714 281.4596 111.5651 140.5426 760446.1378 -16.7901 -16.9128 PRESSURE: 135880 86.6556 85.5532 -266.304 68.002 -4.86804 -241.818 -323.916 -313.948 319.672 GPRESSURE: 135880 44.2826 -2.26274 -219.356 161.602 90.7223 -211.057 -358.045 -295.645 342.936 PRESSAVG: 135880 -9.24866 44.4452 -82.3043 41.013 -66.7668 84.1856 -117.845 -20.908 -8.39248 GPRESSAVG: 135880 -16.8577 34.4863 -77.0782 40.3297 -66.6037 83.5524 -108.197 -17.8666 -0.949605 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135880 CPU: 807.833, 0.00578132/step Wall: 807.833, 0.00578132/step, 0.000513896 hours remaining, 245.546875 MB of memory in use. ENERGY: 135880 3775.7774 19446.2576 14970.4114 250.2957 -207157.6934 3513.7486 113.2110 0.0000 49149.6954 -115938.2963 282.4640 -165087.9917 -115595.8982 281.3045 133.8198 159.3136 760264.0430 -28.1360 -28.1370 PRESSURE: 135920 477.058 117.624 34.2597 108.468 27.9556 -71.6311 -31.1851 -81.6844 -398.057 GPRESSURE: 135920 570.648 44.1244 -34.0807 -0.342204 10.9355 -143.845 151.621 -27.0508 -383.231 PRESSAVG: 135920 -1.54798 37.857 98.2449 12.6623 74.7558 -110.044 39.0026 -131.633 -59.5721 GPRESSAVG: 135920 -0.695219 46.9587 92.8671 17.9339 78.5907 -121.726 34.5626 -122.298 -63.5994 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135920 CPU: 808.063, 0.0057399/step Wall: 808.063, 0.0057399/step, 0.000446437 hours remaining, 245.546875 MB of memory in use. ENERGY: 135920 3805.3571 19543.2913 15013.3819 238.4099 -207051.0730 3400.2304 96.8825 0.0000 49064.6782 -115888.8417 281.9754 -164953.5199 -115535.0298 282.0537 35.6521 66.1178 758718.3361 4.5453 4.7654 PRESSURE: 135960 194.133 -27.6029 201.231 -20.2947 8.12496 94.5424 225.579 84.5502 90.2571 GPRESSURE: 135960 224.324 46.4536 263.026 38.5934 35.946 83.3106 159.757 87.8472 117.846 PRESSAVG: 135960 126.468 -5.48161 -21.466 5.73439 -23.3816 -10.2184 -37.6051 -43.7782 -34.6544 GPRESSAVG: 135960 130.848 -4.52969 -11.5793 -0.292803 -29.5052 -4.04346 -43.1706 -43.9511 -32.9966 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135960 CPU: 808.291, 0.00570683/step Wall: 808.291, 0.00570683/step, 0.000380455 hours remaining, 245.546875 MB of memory in use. ENERGY: 135960 3770.9270 19531.2150 15003.1311 232.8023 -207040.4505 3532.1053 101.4777 0.0000 49000.8789 -115867.9132 281.6087 -164868.7922 -115523.3412 281.7927 97.5052 126.0386 758853.4580 22.8108 22.7821 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 136000 WRITING COORDINATES TO RESTART FILE AT STEP 136000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 136000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 136000 42.2817 -18.882 -44.4053 -47.3971 89.315 -107.74 2.70583 -19.3205 -89.584 GPRESSURE: 136000 129.611 -47.1178 -142.566 -34.324 31.9276 -146.757 -111.076 63.4259 -30.5448 PRESSAVG: 136000 -71.1489 26.1298 -28.9247 16.1683 -74.7009 -49.3496 3.00215 -8.65893 -31.9167 GPRESSAVG: 136000 -71.8155 15.6848 -32.4458 17.9965 -70.6345 -41.596 17.0902 -17.9489 -34.2507 TIMING: 136000 CPU: 808.564, 0.0068281/step Wall: 808.564, 0.0068281/step, 0.000379339 hours remaining, 245.546875 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: 136000 3790.6684 19519.1811 15024.3724 241.0328 -206935.1176 3402.1722 108.3161 0.0000 49011.2988 -115838.0758 281.6686 -164849.3747 -115493.9054 281.6725 14.0042 43.6645 760328.8464 -59.2555 -58.9002 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 136000 PRESSURE: 136040 49.287 -14.8318 -118.555 -51.9316 -136.464 -135.643 -41.8305 -69.195 23.7222 GPRESSURE: 136040 -47.7951 94.5562 -173.503 12.6879 -41.8133 -133.822 72.9734 -91.4873 84.0505 PRESSAVG: 136040 73.119 76.7772 -87.2301 47.5006 -34.0613 -109.045 -21.2561 -14.6733 -17.3646 GPRESSAVG: 136040 69.2434 81.6515 -82.7485 46.7586 -29.13 -115.685 -28.2819 -15.9182 -18.2221 TIMING: 136040 CPU: 808.793, 0.0057252/step Wall: 808.793, 0.00572521/step, 0.000254454 hours remaining, 245.546875 MB of memory in use. ENERGY: 136040 3800.0678 19608.0565 14938.1549 247.3228 -206702.4045 3263.6914 110.2026 0.0000 48997.6164 -115737.2921 281.5900 -164734.9086 -115401.7020 282.1186 -21.1515 -1.8526 759796.4039 7.2310 7.2971 LDB: ============= START OF LOAD BALANCING ============== 821.464 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 821.465 LDB: =============== DONE WITH MIGRATION ================ 821.466 PRESSURE: 136080 -316.678 78.389 -25.4552 13.7431 144.384 28.0375 60.2636 25.6859 -174.385 GPRESSURE: 136080 -117.235 6.4623 -18.1162 -46.121 49.0746 -4.8749 48.612 -5.26802 -192.879 PRESSAVG: 136080 -140.706 54.8629 -126.116 2.61715 39.9571 39.6798 -35.6283 63.2234 10.4223 GPRESSAVG: 136080 -128.876 59.7945 -130.206 -4.20677 31.515 35.7574 -45.5033 70.4279 9.00519 TIMING: 136080 CPU: 809.025, 0.00580343/step Wall: 809.025, 0.00580344/step, 0.000193448 hours remaining, 243.867188 MB of memory in use. ENERGY: 136080 3783.1899 19750.3868 14965.0834 248.0653 -206466.5879 3188.0510 116.6468 0.0000 48801.7717 -115613.3931 280.4645 -164415.1647 -115274.7618 281.0386 -115.5598 -87.0131 759768.2254 -30.1089 -29.4519 PRESSURE: 136120 -162.47 -9.2857 -222.11 -74.8022 -174.186 209.159 -128.033 124.309 -139.311 GPRESSURE: 136120 -229.786 44.4134 -207.412 -62.4276 -59.4292 134.507 -5.64188 87.4615 -115.192 PRESSAVG: 136120 -65.7581 6.10222 -155.63 -63.1069 15.0819 -31.033 -64.9842 -75.9217 -21.5636 GPRESSAVG: 136120 -78.8535 8.88105 -149.378 -59.7399 23.8554 -27.434 -53.4775 -73.5483 -19.3184 TIMING: 136120 CPU: 809.254, 0.00573214/step Wall: 809.254, 0.00573214/step, 0.000127381 hours remaining, 243.867188 MB of memory in use. ENERGY: 136120 3747.7526 19628.7385 15064.7030 247.5617 -206881.1474 3194.7052 113.9265 0.0000 49255.4673 -115628.2925 283.0718 -164883.7598 -115281.8100 282.1301 -158.6554 -134.8025 759808.4772 -24.0799 -24.7722 PRESSURE: 136160 -366.933 97.5891 -65.88 88.679 -411.04 -59.3918 -54.1342 -185.494 59.2002 GPRESSURE: 136160 -334.479 118.713 -92.7942 114.041 -363.708 -49.5057 -42.5962 -26.8285 60.3257 PRESSAVG: 136160 29.5445 64.8676 -23.3528 19.5155 30.9533 119.916 29.4459 8.92609 68.0995 GPRESSAVG: 136160 35.3348 64.5859 -31.5181 15.0888 27.0147 119.955 22.548 -0.627949 66.243 TIMING: 136160 CPU: 809.487, 0.00581875/step Wall: 809.487, 0.00581875/step, 6.46528e-05 hours remaining, 243.867188 MB of memory in use. ENERGY: 136160 3851.9709 19588.9298 15098.2434 251.1088 -206703.4807 3166.6398 118.8120 0.0000 49074.2562 -115553.5197 282.0304 -164627.7759 -115224.4893 282.4498 -239.5910 -212.6206 760294.9467 42.8657 42.8642 LDB: ============= START OF LOAD BALANCING ============== 822.046 LDB: Largest compute 2321 load 0.064889 is 17.7% of average load 0.366456 LDB: Average compute 0.010028 is 2.7% of average load 0.366456 LDB: TIME 822.047 LOAD: AVG 0.366456 MAX 0.412936 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 None MEM: 243.867 MB LDB: TIME 822.047 LOAD: AVG 0.366456 MAX 0.412936 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 243.867 MB LDB: TIME 822.048 LOAD: AVG 0.366456 MAX 0.412455 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 243.867 MB LDB: ============== END OF LOAD BALANCING =============== 822.049 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 822.052 PRESSURE: 136200 8.23538 42.8592 -176.975 106.517 -367.083 164.28 -220.148 113.577 87.2857 GPRESSURE: 136200 -13.837 7.83429 -95.9598 92.0931 -307.664 170.182 -336.893 -1.09512 129.309 PRESSAVG: 136200 -66.2598 5.27146 -91.3769 36.9996 -94.1311 169.339 -106.434 66.3497 51.8881 GPRESSAVG: 136200 -72.7709 13.9982 -85.6508 36.8031 -90.3173 168.641 -105.272 63.8842 53.8953 TIMING: 136200 CPU: 809.727, 0.00598215/step Wall: 809.727, 0.00598215/step, 0 hours remaining, 245.187500 MB of memory in use. ENERGY: 136200 3774.6933 19621.4372 14983.6158 236.7013 -206775.0151 3210.6212 121.8063 0.0000 49264.6913 -115561.4488 283.1249 -164826.1401 -115217.0872 282.6303 -90.5208 -64.0639 760488.7860 -36.1676 -36.3977 TCL: Setting parameter langevintemp to 286 TCL: Setting parameter langevinpistontemp to 286 TCL: Running for 600 steps PRESSURE: 136200 6.84373 44.6161 -177.113 108.274 -366.096 164.971 -220.286 114.268 88.079 GPRESSURE: 136200 -13.9531 7.46105 -95.5025 91.7201 -307.157 170.429 -336.436 -0.847616 129.75 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 136200 3774.6933 19621.4372 14983.6158 236.7013 -206775.0153 3210.6213 121.8063 0.0000 49263.4364 -115562.7038 283.1176 -164826.1402 -115225.1305 283.1176 -90.3911 -63.7865 760488.7860 -90.3911 -63.7865 PRESSURE: 136240 -110.214 -117.36 -27.6262 -11.0139 -205.404 -144.023 -86.3075 -83.6691 -57.0545 GPRESSURE: 136240 -69.0739 -222.955 -17.8222 102.116 -164.276 -128.744 -61.8085 5.53911 -51.4112 PRESSAVG: 136240 71.1727 -18.9217 11.2215 71.0324 -64.175 -92.5243 -45.1207 -73.1118 -26.3975 GPRESSAVG: 136240 73.463 -30.9211 9.87266 70.4618 -69.129 -90.6124 -45.255 -65.8686 -25.5766 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 136240 CPU: 809.97, 0.00577117/step Wall: 809.97, 0.00577117/step, 0.000897737 hours remaining, 245.214844 MB of memory in use. ENERGY: 136240 3729.2998 19585.9448 15015.1670 237.0764 -207001.8162 3427.6696 116.5943 0.0000 49382.7692 -115507.2950 283.8035 -164890.0642 -115155.1291 282.9990 -124.2241 -94.9202 759697.6905 -6.4666 -7.0809 PRESSURE: 136280 13.7836 -319.005 -216.301 -181.949 98.06 -180.008 -298.763 -147.587 -233.275 GPRESSURE: 136280 16.8047 -274.785 -179.519 -195.987 109.667 -294.039 -179.746 -260.067 -183.515 PRESSAVG: 136280 26.0671 -200.884 21.5892 -79.5907 18.9823 -1.653 -40.6132 37.6533 34.6448 GPRESSAVG: 136280 25.075 -205.653 17.2725 -71.8589 21.3617 -4.31145 -37.2887 34.0312 32.6372 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 136280 CPU: 810.201, 0.00578245/step Wall: 810.201, 0.00578245/step, 0.000835243 hours remaining, 245.214844 MB of memory in use. ENERGY: 136280 3835.1787 19562.4808 15035.2253 218.9367 -206827.1956 3429.2578 109.9006 0.0000 49129.3304 -115506.8852 282.3469 -164636.2156 -115162.4771 282.4343 -40.4771 -19.0146 760270.6513 26.5647 26.3579 PRESSURE: 136320 -190.125 112.454 57.2909 220.845 -459.318 26.0288 -13.3961 -36.2054 -169.087 GPRESSURE: 136320 -182.226 66.9078 29.0116 278.531 -386.969 28.4169 -140.029 -45.6593 -167.832 PRESSAVG: 136320 0.0484363 -86.4209 -40.8101 42.5632 73.0823 2.41189 -126.48 -9.97829 37.35 GPRESSAVG: 136320 -0.515161 -76.6236 -34.5714 39.6374 66.4012 3.00435 -135.329 -14.218 44.6851 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 136320 CPU: 810.431, 0.00575664/step Wall: 810.431, 0.00575663/step, 0.000767551 hours remaining, 245.214844 MB of memory in use. ENERGY: 136320 3748.0305 19404.9022 15056.6586 232.0105 -206927.8070 3405.8504 115.0914 0.0000 49468.6553 -115496.6081 284.2970 -164965.2635 -115138.9504 282.9008 -272.8431 -245.6755 760957.4031 36.8269 36.8570 PRESSURE: 136360 -459.191 81.0155 143.189 133.139 -159.46 187.094 122.502 61.7164 -525.069 GPRESSURE: 136360 -378.96 -52.3551 146.791 92.3146 -218.361 167.882 206.613 12.3858 -472.437 PRESSAVG: 136360 43.5313 1.36485 43.1852 82.1683 43.6669 40.642 -1.83123 -51.1485 39.3142 GPRESSAVG: 136360 47.0667 2.95573 31.1897 70.4938 47.6243 46.0999 14.7057 -42.1469 33.5083 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 136360 CPU: 810.662, 0.00575862/step Wall: 810.662, 0.00575862/step, 0.000703832 hours remaining, 245.214844 MB of memory in use. ENERGY: 136360 3760.1812 19527.9301 14990.5704 237.1964 -206943.9154 3455.0187 111.5437 0.0000 49363.0669 -115498.4080 283.6902 -164861.4749 -115148.5114 283.2731 -381.2396 -356.5859 761599.4892 42.1708 42.7331 PRESSURE: 136400 706.993 -67.884 50.284 -55.6523 -292.155 -308.134 43.8711 -445.97 473.119 GPRESSURE: 136400 584.823 -105.45 -17.2499 58.014 -87.9167 -312.761 37.4662 -308.925 479.669 PRESSAVG: 136400 34.7285 -94.2902 -23.8847 -67.6937 -77.7345 -7.70839 -38.3968 -141.745 9.83992 GPRESSAVG: 136400 28.9309 -104.66 -21.36 -54.4784 -73.4276 -5.0868 -43.0078 -152.386 12.215 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 136400 CPU: 810.893, 0.0057902/step Wall: 810.893, 0.0057902/step, 0.000643356 hours remaining, 245.214844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 136400 3767.3788 19492.6862 15036.9326 230.7240 -207049.5289 3728.7165 112.6167 0.0000 49104.9946 -115575.4796 282.2071 -164680.4742 -115233.9143 282.3590 295.9856 325.5252 760072.7918 -11.0553 -10.7606 PRESSURE: 136440 1.76654 61.784 -118.814 38.6661 302.85 322.763 -132.519 172.656 572.97 GPRESSURE: 136440 165.081 155.188 -86.1863 34.3326 220.729 303.65 -116.935 12.7042 587.349 PRESSAVG: 136440 102.705 -58.6037 -33.7032 -66.1858 -109.336 101.127 -43.3335 -38.5892 10.3848 GPRESSAVG: 136440 107.157 -56.1365 -29.4064 -64.0369 -114.996 98.8293 -49.6211 -38.1543 10.1892 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 136440 CPU: 811.127, 0.00583344/step Wall: 811.127, 0.00583344/step, 0.000583344 hours remaining, 245.214844 MB of memory in use. ENERGY: 136440 3777.5663 19326.4474 15033.0764 246.2608 -207063.7226 3665.8751 116.0712 0.0000 49352.6608 -115545.7644 283.6304 -164898.4253 -115205.1203 282.9694 292.5291 324.3863 760214.3472 1.2512 0.7834 PRESSURE: 136480 144.832 -141.05 -162.854 -141.699 40.4787 345.462 -124.886 256.623 62.7717 GPRESSURE: 136480 81.8379 -86.758 -148.121 -260.627 120.188 326.875 -107.303 313.728 112.684 PRESSAVG: 136480 -118.696 -19.5915 -62.0991 -31.7398 -1.46042 74.3263 -46.6246 -50.3952 5.87399 GPRESSAVG: 136480 -119.03 -17.3004 -56.9536 -48.1508 -4.11701 64.9879 -39.9043 -43.8366 8.01755 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 136480 CPU: 811.357, 0.00575214/step Wall: 811.357, 0.00575214/step, 0.000511301 hours remaining, 245.214844 MB of memory in use. ENERGY: 136480 3774.3491 19570.4927 15110.1204 251.3543 -206762.6205 3471.6432 119.7739 0.0000 48997.6276 -115467.2594 281.5900 -164464.8870 -115126.0214 282.1521 82.6940 104.9033 761252.5676 -38.0942 -38.3764 PRESSURE: 136520 74.3129 68.2687 117.367 94.9268 8.32079 -70.4218 126.387 -35.3398 -201.356 GPRESSURE: 136520 117.892 13.3293 144.872 199.851 62.1152 -124.468 314.379 47.2486 -237.161 PRESSAVG: 136520 102.523 -33.5613 107.203 -22.9337 14.2348 101.377 133.351 66.2036 -30.3989 GPRESSAVG: 136520 100.89 -28.5493 104.017 -7.99717 16.3616 103.072 126.95 62.7993 -30.8989 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 136520 CPU: 811.585, 0.00571372/step Wall: 811.585, 0.00571372/step, 0.0004444 hours remaining, 245.257812 MB of memory in use. ENERGY: 136520 3812.0954 19756.7103 15047.4549 240.9064 -206887.6052 3311.7862 110.5105 0.0000 49146.9708 -115461.1707 282.4483 -164608.1416 -115122.9563 282.5307 -39.5740 -19.0511 759483.1538 28.7863 28.7843 PRESSURE: 136560 -193.116 -183.844 -161.709 -128.046 -119.731 -201.695 -188.344 -97.4868 -98.4329 GPRESSURE: 136560 -163.328 -321.283 -205.045 -211.171 -119.601 -224.454 -244.537 -150.9 -37.1124 PRESSAVG: 136560 30.2225 -0.635166 22.0988 35.1359 43.6279 -130.716 18.1535 -41.542 -47.3963 GPRESSAVG: 136560 33.9952 -9.8483 18.6396 32.7531 42.916 -124.945 20.9488 -37.2764 -49.7963 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 136560 CPU: 811.814, 0.00571221/step Wall: 811.814, 0.00571221/step, 0.000380814 hours remaining, 245.257812 MB of memory in use. ENERGY: 136560 3785.1467 19459.3525 15055.1196 226.9261 -206963.9452 3481.3208 112.4014 0.0000 49354.9953 -115488.6828 283.6438 -164843.6780 -115149.6375 283.2514 -137.0932 -106.6804 758632.5253 8.8180 9.0383 PRESSURE: 136600 -163.357 5.05362 -71.4329 105.67 -227.567 -544.291 -164.599 -360.011 -450.375 GPRESSURE: 136600 -96.4728 77.1983 -157.998 123.522 -192.966 -470.399 -88.8426 -376.815 -471.604 PRESSAVG: 136600 7.56008 -79.0204 13.8566 8.08285 -3.66392 -134.774 -47.5251 5.49114 9.99269 GPRESSAVG: 136600 5.2318 -66.7698 13.9268 3.51219 -1.71398 -127.587 -50.2449 -10.7075 10.3087 TIMING: 136600 CPU: 812.043, 0.00572372/step Wall: 812.043, 0.00572372/step, 0.000317984 hours remaining, 245.218750 MB of memory in use. ENERGY: 136600 3819.4759 19555.5261 15024.7251 251.5048 -206657.8693 3034.4040 116.5177 0.0000 49453.6596 -115402.0560 284.2109 -164855.7157 -115051.4736 283.9560 -280.4330 -253.6811 758739.7194 4.6296 4.6088 PRESSURE: 136640 274.447 -175.636 50.0671 -124.831 107.479 -13.6193 -65.1765 118.384 -24.8788 GPRESSURE: 136640 262.87 -116.19 74.7018 -103.85 234.693 0.642735 -9.75193 -27.6849 -47.7645 PRESSAVG: 136640 -7.03167 -35.3977 88.852 46.5071 4.72198 -235.28 -27.9005 -73.1327 -47.2945 GPRESSAVG: 136640 -1.88107 -54.3314 96.0706 56.5853 0.359997 -243.133 -22.9631 -62.8671 -47.7317 TIMING: 136640 CPU: 812.271, 0.0057168/step Wall: 812.271, 0.0057168/step, 0.00025408 hours remaining, 245.218750 MB of memory in use. ENERGY: 136640 3751.9360 19540.5076 15084.8438 260.6110 -206927.7980 3546.2518 107.6684 0.0000 49279.5356 -115356.4438 283.2102 -164635.9794 -115012.7584 283.3475 119.0158 149.9328 757890.4310 -16.5347 -16.4176 PRESSURE: 136680 48.7575 26.4296 147.478 21.1518 -95.4132 -219.139 56.1741 -207.02 -21.5773 GPRESSURE: 136680 55.4912 106.508 105.321 87.9231 -66.3804 -150.18 161.623 -242.43 2.10576 PRESSAVG: 136680 131.029 54.7299 88.6107 72.2962 -105.27 -103.069 -14.8792 -30.1356 -48.2778 GPRESSAVG: 136680 122.184 61.6552 87.2436 70.83 -100.711 -104.243 -23.971 -33.3556 -45.5856 TIMING: 136680 CPU: 812.499, 0.00569389/step Wall: 812.499, 0.00569388/step, 0.000189796 hours remaining, 245.218750 MB of memory in use. ENERGY: 136680 3742.1088 19701.0656 14980.0582 220.3984 -206412.6039 2980.5881 113.6296 0.0000 49222.4427 -115452.3125 282.8821 -164674.7552 -115108.5036 283.3757 -22.7443 -2.9278 758664.0876 -7.5065 -8.0376 PRESSURE: 136720 156.45 86.8425 112.549 52.3385 -223.363 173.024 30.73 128.106 99.6046 GPRESSURE: 136720 114.561 -2.24251 175.571 49.4405 -169.734 157.711 -65.2177 4.3279 184.467 PRESSAVG: 136720 61.0507 60.0021 186.72 34.7846 -136.791 -8.3799 94.0477 -34.2134 52.4645 GPRESSAVG: 136720 66.0164 59.9316 184.538 36.9362 -134.263 -2.65724 91.5717 -43.4396 46.2603 TIMING: 136720 CPU: 812.729, 0.00573982/step Wall: 812.729, 0.00573983/step, 0.000127552 hours remaining, 245.218750 MB of memory in use. ENERGY: 136720 3761.2680 19682.9617 14984.5890 241.2001 -206805.6114 3372.4576 112.9970 0.0000 49237.1704 -115412.9676 282.9667 -164650.1380 -115064.8628 282.9743 10.8973 43.0978 758501.8537 -7.7586 -7.3287 PRESSURE: 136760 -154.893 46.4146 32.6584 -19.9171 -10.4887 -110.49 -10.3078 -129.607 -75.6272 GPRESSURE: 136760 -122.154 177.036 65.1061 12.5067 25.0317 21.9144 13.11 -30.7791 -65.4209 PRESSAVG: 136760 -106.593 0.020795 150.832 -50.8221 96.1777 -6.99825 86.0138 -37.8788 -9.38276 GPRESSAVG: 136760 -100.689 20.0294 151.057 -68.228 89.0597 -8.08657 93.7714 -27.2033 -8.62975 TIMING: 136760 CPU: 812.96, 0.00577875/step Wall: 812.96, 0.00577875/step, 6.42084e-05 hours remaining, 245.218750 MB of memory in use. ENERGY: 136760 3827.2751 19499.9369 15013.8139 222.1790 -206605.1085 3162.7862 107.1845 0.0000 49394.2277 -115377.7051 283.8693 -164771.9328 -115019.9212 282.9404 -80.3363 -54.1811 759067.3086 -6.5993 -6.7529 PRESSURE: 136800 -21.9394 -226.856 -92.9107 -250.798 -83.7012 208.997 -94.8729 180.653 5.70979 GPRESSURE: 136800 36.7561 -223.774 -119.212 -238.98 21.835 153.076 -48.5004 87.0466 -77.0293 PRESSAVG: 136800 104.515 -101.672 74.202 -151.419 4.85435 -17.9725 63.947 -36.936 35.8078 GPRESSAVG: 136800 97.8428 -108.477 79.1288 -138.026 10.4572 -21.0721 52.4425 -35.9018 37.1264 TIMING: 136800 CPU: 813.188, 0.00570175/step Wall: 813.188, 0.00570174/step, 0 hours remaining, 245.257812 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: 136800 3821.4494 19526.7683 15030.2849 242.5821 -206516.3164 3238.5028 103.6177 0.0000 49201.9416 -115351.1696 282.7642 -164553.1112 -115007.7549 282.4859 -33.3103 -6.1461 759369.7400 48.3923 48.4755 TCL: Setting parameter langevintemp to 287 TCL: Setting parameter langevinpistontemp to 287 TCL: Running for 600 steps PRESSURE: 136800 -27.4738 -227.084 -91.9298 -251.026 -83.9879 208.786 -93.8921 180.443 4.17414 GPRESSURE: 136800 37.1923 -223.407 -118.421 -238.613 21.4455 153.216 -47.7098 87.1858 -77.1914 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 136800 3821.4494 19526.7683 15030.2849 242.5821 -206516.3167 3238.5028 103.6177 0.0000 49200.7015 -115352.4099 282.7571 -164553.1115 -115008.4278 282.7571 -35.7625 -6.1845 759369.7400 -35.7625 -6.1845 PRESSURE: 136840 -342.501 -118.046 106.914 -84.3602 -82.5807 -161.001 116.649 -245.645 -130.771 GPRESSURE: 136840 -229.787 -67.9563 168.825 -9.6406 -120.241 -36.8245 122.532 -199.727 -135.885 PRESSAVG: 136840 -23.224 -10.3862 -11.6725 -6.95127 -5.51243 93.3635 -10.9834 30.2029 -15.1129 GPRESSAVG: 136840 -22.9394 -18.4939 -16.7296 -12.7707 -10.0335 94.2301 -5.21045 28.9528 -10.3008 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 136840 CPU: 813.429, 0.00572627/step Wall: 813.429, 0.00572627/step, 0.000890753 hours remaining, 245.257812 MB of memory in use. ENERGY: 136840 3752.0272 19544.8441 15035.8130 249.4160 -206290.0103 2995.3724 104.8622 0.0000 49276.8441 -115330.8314 283.1947 -164607.6755 -114988.6612 282.6844 -185.2843 -161.9714 760699.8614 -14.6164 -14.4245 PRESSURE: 136880 69.5289 127.212 30.479 174.349 42.822 76.5949 66.0852 -5.73659 137.004 GPRESSURE: 136880 204.225 79.8774 36.03 127.42 39.4305 -83.965 129.852 -185.63 94.3715 PRESSAVG: 136880 -37.9848 -21.5232 27.2225 32.2812 60.6122 125.655 43.2745 42.9143 10.7735 GPRESSAVG: 136880 -31.6667 -17.6189 25.0177 35.2623 67.0022 125.87 49.7615 32.8304 0.710303 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 136880 CPU: 813.658, 0.00571214/step Wall: 813.658, 0.00571213/step, 0.000825086 hours remaining, 245.257812 MB of memory in use. ENERGY: 136880 3838.4234 19681.0344 15011.5315 238.4532 -206752.1129 3434.2380 105.3162 0.0000 49186.1515 -115256.9645 282.6735 -164443.1160 -114912.1062 283.1952 83.1182 112.6756 759480.7584 11.1336 12.0153 PRESSURE: 136920 38.1651 -111.402 -19.0559 -82.4044 28.703 -183.872 10.3636 -215.195 408.852 GPRESSURE: 136920 40.1788 -76.5991 -80.2258 -84.6274 40.7501 -140.264 93.342 -87.4817 472.052 PRESSAVG: 136920 -28.1642 -24.675 12.4401 17.0825 -13.3776 -33.0255 52.2408 -82.7011 16.9861 GPRESSAVG: 136920 -32.7291 -29.015 7.40381 13.7147 -21.2659 -31.5417 63.0379 -73.8875 26.7128 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 136920 CPU: 813.887, 0.00572004/step Wall: 813.887, 0.00572005/step, 0.000762673 hours remaining, 245.257812 MB of memory in use. ENERGY: 136920 3855.5145 19566.2055 15043.7992 249.7013 -206480.0745 3125.1561 122.1420 0.0000 49288.6253 -115228.9306 283.2624 -164517.5559 -114884.1941 283.3358 158.5732 184.3269 759956.1332 -8.1853 -9.0941 PRESSURE: 136960 26.8407 7.28848 -76.0521 -1.95247 241.83 284.86 -44.144 221.481 -125.916 GPRESSURE: 136960 108.478 -188.524 -67.0469 103.4 237.248 276.213 -162.53 89.8014 -99.3629 PRESSAVG: 136960 95.0544 -100.572 69.5287 -93.2335 -108.726 24.9665 97.6686 -21.3826 -8.24415 GPRESSAVG: 136960 96.2329 -109.907 77.0239 -81.7746 -105.848 18.7944 74.5495 -22.7964 -11.4359 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 136960 CPU: 814.115, 0.0057151/step Wall: 814.115, 0.0057151/step, 0.000698512 hours remaining, 245.257812 MB of memory in use. ENERGY: 136960 3851.9599 19615.4912 14957.8519 238.7217 -207185.0212 3804.0834 117.7795 0.0000 49323.6716 -115275.4620 283.4638 -164599.1336 -114924.8323 283.3395 47.5847 82.1211 757748.8680 -7.3053 -7.0170 PRESSURE: 137000 71.2903 8.21471 -161.855 -23.8722 252.961 41.4251 -152.999 -9.25908 145.324 GPRESSURE: 137000 58.6066 40.1802 -251.35 -14.822 307.224 103.603 -163.05 23.3423 169.389 PRESSAVG: 137000 -29.2058 -49.6671 -92.306 -79.1316 7.45847 168.923 -62.5137 110.633 18.5033 GPRESSAVG: 137000 -30.4203 -43.4521 -93.752 -77.1233 7.59148 167.284 -51.7028 113.816 19.7865 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 137000 CPU: 814.347, 0.00579738/step Wall: 814.347, 0.00579738/step, 0.000644153 hours remaining, 245.257812 MB of memory in use. ENERGY: 137000 3775.5613 19724.9205 14940.4461 247.8726 -206627.4561 3361.2584 110.9397 0.0000 49230.1529 -115236.3045 282.9264 -164466.4574 -114894.3114 283.7523 156.5250 178.4067 757787.8645 -1.0813 -1.0141 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 137000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 137000 WRITING COORDINATES TO RESTART FILE AT STEP 137000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 137000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 137040 -152.291 -9.04397 143.256 -91.748 -5.26504 86.8929 120.908 88.6403 420.673 GPRESSURE: 137040 -163.925 79.3967 79.0384 -144.375 44.8975 143.028 108.796 -34.9492 476.912 PRESSAVG: 137040 30.9296 65.5696 -76.219 8.69958 -8.45839 91.6916 -87.0745 65.1048 -11.0036 GPRESSAVG: 137040 27.3826 75.4419 -82.9171 -6.69639 -0.4052 96.4614 -82.3936 62.7814 -13.5084 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 137040 CPU: 814.734, 0.00967757/step Wall: 814.734, 0.00967756/step, 0.000967756 hours remaining, 245.257812 MB of memory in use. ENERGY: 137040 3845.7439 19673.6031 14966.7992 236.6709 -206489.2983 3268.5443 107.8789 0.0000 49236.8735 -115153.1844 282.9650 -164390.0579 -114811.6361 283.2622 87.7058 119.2949 758548.2058 3.8225 4.4897 PRESSURE: 137080 27.9926 138.448 12.506 74.5559 163.377 -112.319 -3.50374 -73.5328 -49.9546 GPRESSURE: 137080 75.4908 85.5155 5.13976 23.8376 125.623 -25.2526 -5.5815 -93.98 25.3067 PRESSAVG: 137080 -7.38534 119.46 -21.012 42.7178 84.9938 -72.7927 -45.5452 -53.9651 -28.969 GPRESSAVG: 137080 -3.68696 127.018 -11.4175 43.9737 76.096 -68.5534 -56.0767 -53.7386 -23.8754 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 137080 CPU: 814.966, 0.00578307/step Wall: 814.966, 0.00578308/step, 0.000514051 hours remaining, 245.257812 MB of memory in use. ENERGY: 137080 3792.1228 19653.6600 14971.2297 252.5215 -206716.7706 3389.5618 115.4648 0.0000 49380.8056 -115161.4043 283.7922 -164542.2100 -114819.9969 283.6685 47.1383 75.4734 758877.5507 16.2132 16.1779 PRESSURE: 137120 235.652 -124.032 50.5044 -119.321 210.551 -22.086 69.6217 -11.0788 174.64 GPRESSURE: 137120 225.613 -197.66 23.6947 18.7027 327.957 3.10116 88.1117 -47.85 165.49 PRESSAVG: 137120 -34.1753 38.2784 31.2755 0.264993 -27.7887 -140.918 26.876 -116.809 -34.6579 GPRESSAVG: 137120 -32.7784 12.2794 31.5397 9.02522 -29.3124 -138.823 26.9105 -116.906 -33.2721 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 137120 CPU: 815.197, 0.00578091/step Wall: 815.197, 0.00578091/step, 0.000449626 hours remaining, 245.257812 MB of memory in use. ENERGY: 137120 3776.2943 19744.6740 14920.2473 235.7608 -206708.4969 3373.2914 111.3514 0.0000 49306.7765 -115240.1012 283.3667 -164546.8777 -114899.8690 283.1331 206.9476 239.6866 758561.9150 -32.2073 -31.7876 PRESSURE: 137160 -141.387 -29.1772 -159.665 5.18179 -5.91063 69.3363 -79.1206 32.3892 -109.696 GPRESSURE: 137160 -146.008 34.5063 -138.778 -50.7966 -44.1387 -11.2247 4.07877 -9.01465 0.21866 PRESSAVG: 137160 -25.667 10.5558 -20.0498 31.5907 47.3083 -76.7712 34.258 -96.6715 56.8526 GPRESSAVG: 137160 -29.1674 30.4185 -19.1919 33.2667 51.7806 -79.9094 30.7583 -98.5834 55.3262 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 137160 CPU: 815.428, 0.00576885/step Wall: 815.428, 0.00576885/step, 0.00038459 hours remaining, 245.257812 MB of memory in use. ENERGY: 137160 3835.5451 19659.0864 14967.3104 227.6582 -206397.3329 3235.4008 116.4244 0.0000 49184.2125 -115171.6950 282.6623 -164355.9075 -114828.5306 283.3379 -85.6648 -63.3092 759785.7846 26.1646 25.9798 PRESSURE: 137200 31.1165 33.9059 -37.0193 59.0787 -150.26 105.019 37.8374 77.497 -45.9462 GPRESSURE: 137200 87.5181 34.4968 -101.962 6.90167 -132.885 193.844 -15.4056 -135.076 -28.8436 PRESSAVG: 137200 -56.9251 -16.8244 -78.8536 20.4427 40.0918 -42.0025 6.83104 -52.8821 -3.46161 GPRESSAVG: 137200 -52.1943 -31.8673 -78.9083 8.81415 36.7734 -33.5849 10.2462 -59.5302 -3.85088 TIMING: 137200 CPU: 815.657, 0.00573451/step Wall: 815.657, 0.00573452/step, 0.000318584 hours remaining, 245.257812 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: 137200 3814.8972 19575.5927 14965.9981 224.5484 -206443.5731 3303.2839 125.3112 0.0000 49194.0756 -115239.8660 282.7190 -164433.9415 -114894.4707 283.1333 -55.0300 -24.7369 760464.8954 -6.7650 -6.4239 PRESSURE: 137240 -48.0611 -219.847 140.165 -174.075 -410.067 -22.0678 242.228 -113.164 -285.197 GPRESSURE: 137240 -130.486 -241.799 210.782 -81.8382 -301.733 -30.5639 100.77 -136.905 -234.047 PRESSAVG: 137240 176.063 -80.7959 -181.007 -51.8581 -88.0327 64.7461 -94.9949 -4.01122 -23.6083 GPRESSAVG: 137240 174.608 -74.3533 -188.89 -37.9948 -80.2014 53.3158 -90.0131 6.63236 -29.7842 TIMING: 137240 CPU: 815.887, 0.0057453/step Wall: 815.887, 0.0057453/step, 0.000255347 hours remaining, 245.179688 MB of memory in use. ENERGY: 137240 3893.3013 19746.6521 15003.9560 238.9657 -206623.6342 3351.0137 110.5540 0.0000 49181.4782 -115097.7132 282.6466 -164279.1915 -114762.4668 283.3834 -247.7750 -222.0884 761207.1572 21.4741 21.5409 PRESSURE: 137280 140.805 -4.55052 -125.111 65.5904 155.809 7.75792 -41.1491 -91.5275 347.71 GPRESSURE: 137280 156.839 19.8284 -205.033 -82.8424 174.934 18.04 87.1701 64.844 400.534 PRESSAVG: 137280 -21.4598 -75.2252 -41.069 -18.4869 -34.8007 27.8829 55.0298 -76.8013 13.7699 GPRESSAVG: 137280 -20.407 -72.8666 -39.4086 -30.3657 -40.8538 30.3193 66.6285 -78.7143 19.5922 TIMING: 137280 CPU: 816.118, 0.00578451/step Wall: 816.118, 0.00578451/step, 0.000192817 hours remaining, 245.257812 MB of memory in use. ENERGY: 137280 3826.1184 19708.0699 14949.6507 243.3626 -206631.5359 3386.6879 98.4022 0.0000 49354.6013 -115064.6429 283.6416 -164419.2442 -114717.7705 283.2029 214.7746 244.1024 760369.9817 -14.1635 -13.8895 PRESSURE: 137320 110.053 120.302 -76.7583 182.437 -34.4365 -51.4618 18.6378 -86.8647 331.054 GPRESSURE: 137320 116.602 140.695 -11.4677 138.227 72.6244 7.50319 138.767 -172.722 309.146 PRESSAVG: 137320 90.3389 -138.296 -40.1246 -64.6369 -118.486 -30.8012 47.7693 -100.066 49.7574 GPRESSAVG: 137320 85.9208 -127.585 -47.4822 -65.9153 -111.979 -36.2258 57.1419 -102.635 46.2589 TIMING: 137320 CPU: 816.349, 0.00577607/step Wall: 816.349, 0.00577606/step, 0.000128357 hours remaining, 245.257812 MB of memory in use. ENERGY: 137320 3804.3716 19745.7227 15026.2737 245.2811 -206629.0423 3453.4728 99.2791 0.0000 49223.5388 -115031.1024 282.8884 -164254.6412 -114695.9135 283.6671 135.5566 166.1241 759180.1400 7.2036 6.7334 PRESSURE: 137360 81.0681 -29.2047 67.8403 1.14555 -32.2081 108.28 193.831 90.9193 -422.874 GPRESSURE: 137360 107.169 -55.3257 -58.005 52.3514 -24.8636 131.576 96.1211 64.4543 -380.372 PRESSAVG: 137360 -19.8269 -52.6154 -26.8633 -2.68446 -147.312 -41.8799 87.3789 -57.677 -37.707 GPRESSAVG: 137360 -17.1328 -53.3212 -14.2056 -1.01243 -150.297 -47.5168 71.8581 -46.2224 -37.2922 TIMING: 137360 CPU: 816.583, 0.00585143/step Wall: 816.583, 0.00585143/step, 6.50159e-05 hours remaining, 245.257812 MB of memory in use. ENERGY: 137360 3865.0364 19608.6790 15038.8227 241.7464 -206208.1703 3118.2289 108.7145 0.0000 49281.5475 -114945.3949 283.2217 -164226.9424 -114603.2610 284.1103 -124.6713 -99.3555 759825.8476 -68.2821 -68.2407 PRESSURE: 137400 266.362 16.2356 -42.8897 26.5354 73.5848 -104.478 21.8714 -135.766 61.6488 GPRESSURE: 137400 307.166 31.6134 -16.5768 44.9182 95.9373 -79.0682 58.7869 -153.23 85.1651 PRESSAVG: 137400 -6.1319 33.562 -83.1621 44.7561 6.30342 -25.062 16.8109 -55.9729 -19.0794 GPRESSAVG: 137400 -6.21079 14.9648 -89.1439 62.228 4.34738 -13.514 14.6018 -58.8487 -16.3111 TIMING: 137400 CPU: 816.815, 0.00580249/step Wall: 816.815, 0.00580249/step, 0 hours remaining, 245.257812 MB of memory in use. ENERGY: 137400 3912.2645 19655.7028 15018.7730 224.6739 -206562.4699 3288.8697 115.5102 0.0000 49447.5290 -114899.1469 284.1756 -164346.6758 -114565.3380 284.1211 133.8651 162.7563 758584.9133 -6.3026 -6.0582 TCL: Setting parameter langevintemp to 288 TCL: Setting parameter langevinpistontemp to 288 TCL: Running for 600 steps PRESSURE: 137400 267.742 17.8103 -42.6315 28.11 73.5413 -103.683 22.1297 -134.971 60.4104 GPRESSURE: 137400 306.685 31.7641 -16.8194 45.0688 95.272 -79.2383 58.5444 -153.4 85.125 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 137400 3912.2645 19655.7028 15018.7730 224.6739 -206562.4701 3288.8697 115.5102 0.0000 49446.2554 -114900.4206 284.1683 -164346.6761 -114561.4926 284.1683 133.8980 162.3606 758584.9133 133.8980 162.3606 PRESSURE: 137440 -3.48707 120.273 -308.209 69.9703 2.96517 -27.1381 -326.058 -50.3306 -150.005 GPRESSURE: 137440 -30.3204 140.827 -305.133 5.20645 13.1679 -57.987 -213.3 -6.06753 -71.9978 PRESSAVG: 137440 119.683 5.635 -22.1235 -11.0134 -87.1168 71.4763 4.37921 50.7817 -67.9164 GPRESSAVG: 137440 117.742 15.9921 -20.2318 -27.7718 -92.1354 72.0723 -4.82981 48.5732 -61.1547 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 137440 CPU: 817.058, 0.00575187/step Wall: 817.058, 0.00575186/step, 0.000894734 hours remaining, 245.257812 MB of memory in use. ENERGY: 137440 3853.9443 19680.5517 14986.4013 235.0939 -206471.2593 3264.8813 114.8419 0.0000 49468.1152 -114867.4299 284.2939 -164335.5450 -114520.6351 284.6059 -50.1758 -29.7168 759513.4025 -11.7835 -11.8494 PRESSURE: 137480 -3.25163 125.895 194.869 70.9312 39.7235 123.562 103.237 75.6866 -104.028 GPRESSURE: 137480 52.112 -0.394542 149.523 230.855 99.6719 152.443 -16.651 -103.262 -132.375 PRESSAVG: 137480 -38.5339 -20.1854 -11.5913 -75.9747 -87.1803 25.9876 -73.7379 -15.6522 38.943 GPRESSAVG: 137480 -34.6508 -20.0828 -13.8785 -70.2752 -81.1499 29.3342 -62.8144 -24.4025 29.7552 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 137480 CPU: 817.288, 0.00574027/step Wall: 817.288, 0.00574027/step, 0.00082915 hours remaining, 245.257812 MB of memory in use. ENERGY: 137480 3806.0865 19713.8608 14965.4308 230.7760 -206586.2814 3422.4271 110.9689 0.0000 49427.8914 -114908.8399 284.0628 -164336.7313 -114555.5575 283.6345 -22.5186 6.4698 759048.0018 -28.9238 -28.6818 PRESSURE: 137520 -148.793 90.1878 -139.627 50.7853 -130.059 53.9569 -263.984 -48.136 -95.4408 GPRESSURE: 137520 -194.394 88.5699 -201.566 19.5426 -62.0665 155.872 -209.939 -141.998 -44.2498 PRESSAVG: 137520 3.82102 39.7753 57.8905 -16.2696 7.78041 101.901 -49.924 17.9335 39.3819 GPRESSAVG: 137520 1.76492 45.6053 59.143 -23.8073 9.38376 94.0437 -56.9416 21.1804 37.6182 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 137520 CPU: 817.518, 0.00574612/step Wall: 817.518, 0.00574612/step, 0.000766149 hours remaining, 245.257812 MB of memory in use. ENERGY: 137520 3806.3432 19730.7166 14988.1444 239.5279 -206399.4109 3068.6168 126.4943 0.0000 49513.6483 -114925.9194 284.5556 -164439.5677 -114575.3626 283.9006 -124.7642 -100.2367 760237.4345 16.9944 16.2556 PRESSURE: 137560 207.914 -105.742 290.566 -87.5171 207.538 -281.904 209.67 -385.384 -131.928 GPRESSURE: 137560 306.35 -102.041 288.26 -45.7862 203.5 -318.19 140.151 -285.184 -151.971 PRESSAVG: 137560 -55.2594 -40.3472 128.26 -51.6996 -10.1796 -78.8308 26.364 -185.096 -34.2918 GPRESSAVG: 137560 -49.7526 -52.8486 129.414 -48.1977 -14.7276 -73.3662 31.4416 -178.802 -35.9773 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 137560 CPU: 817.749, 0.00577612/step Wall: 817.749, 0.00577611/step, 0.00070597 hours remaining, 245.257812 MB of memory in use. ENERGY: 137560 3798.2143 19757.0554 15001.3121 253.2121 -206590.3860 3455.0611 117.9856 0.0000 49346.8565 -114860.6889 283.5971 -164207.5454 -114510.8063 284.5520 94.5076 119.2926 760511.2045 -33.2436 -33.4858 PRESSURE: 137600 -183.506 -28.9244 -117.721 21.868 -51.9837 140.782 -193.641 58.6501 24.7498 GPRESSURE: 137600 -231.45 27.5516 -68.8113 21.2771 62.6308 140.322 -147.657 44.771 34.9996 PRESSAVG: 137600 -57.6993 -86.3678 44.4221 -44.1925 0.196383 51.6768 -26.459 -47.0004 23.2764 GPRESSAVG: 137600 -66.1208 -71.7527 48.4989 -41.0639 4.03958 48.1867 -23.9225 -55.1982 28.978 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 137600 CPU: 817.979, 0.00576275/step Wall: 817.979, 0.00576276/step, 0.000640306 hours remaining, 245.257812 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: 137600 3864.0945 19773.6998 15002.0810 229.2590 -206433.9624 3295.8973 118.7200 0.0000 49292.8287 -114857.3820 283.2866 -164150.2107 -114511.6338 284.0274 -70.2467 -44.6065 760871.0553 -11.4088 -11.0344 PRESSURE: 137640 -368.808 -113.651 142.396 -64.7601 -1.3849 -201.714 76.8934 -209.41 -518.948 GPRESSURE: 137640 -282.425 -152.868 66.9727 -16.4563 45.7574 -145.023 74.3429 -222.927 -570.611 PRESSAVG: 137640 -28.0632 -38.6554 17.8622 9.9166 41.3205 -24.5428 -52.3128 -75.7118 11.319 GPRESSAVG: 137640 -22.2384 -44.7859 13.1651 5.10554 33.1905 -15.8635 -57.5732 -71.5039 11.804 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 137640 CPU: 818.208, 0.00572075/step Wall: 818.208, 0.00572075/step, 0.000572075 hours remaining, 245.257812 MB of memory in use. ENERGY: 137640 3856.3541 19651.8155 14991.4056 240.0349 -206705.0560 3321.6920 124.3289 0.0000 49658.4378 -114860.9871 285.3877 -164519.4249 -114513.7315 284.6955 -296.3803 -269.0930 760832.0952 8.1921 7.5854 PRESSURE: 137680 -353.757 46.9739 143.433 106.769 -62.1488 -206.817 97.8103 -160.652 -253.746 GPRESSURE: 137680 -272.734 -40.9164 183.453 87.4969 -4.21587 -224.096 -4.6241 -245.533 -314.36 PRESSAVG: 137680 -80.8475 -50.7774 150.365 6.41572 34.9787 -160.349 90.796 -137.456 15.3046 GPRESSAVG: 137680 -86.3846 -56.9254 154.898 9.59119 45.0118 -177.417 88.2727 -130.517 12.7566 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 137680 CPU: 818.436, 0.00569736/step Wall: 818.436, 0.00569737/step, 0.000506433 hours remaining, 245.257812 MB of memory in use. ENERGY: 137680 3916.8361 19773.2213 14982.7521 222.5108 -206439.7527 3228.0700 121.7786 0.0000 49351.7147 -114842.8691 283.6250 -164194.5838 -114495.4635 283.9113 -223.2170 -197.1034 759166.1347 -10.1881 -9.5387 PRESSURE: 137720 151.944 189.983 26.4742 254.597 -164.492 -135.466 21.6159 -91.1835 83.2714 GPRESSURE: 137720 169.117 161.222 -25.9669 254.229 -129.898 -110.401 141.116 -78.5305 109.928 PRESSAVG: 137720 60.905 50.2951 -43.9705 109.684 -84.6349 -120.457 -65.0887 -81.2801 -27.1355 GPRESSAVG: 137720 62.0751 50.8352 -47.1324 114.812 -93.7766 -108.491 -52.1029 -91.1402 -20.8721 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 137720 CPU: 818.666, 0.00574263/step Wall: 818.666, 0.00574263/step, 0.000446649 hours remaining, 245.257812 MB of memory in use. ENERGY: 137720 3781.3053 19855.8285 14905.6661 219.1584 -206558.8404 3209.8882 111.1671 0.0000 49497.0118 -114978.8149 284.4600 -164475.8267 -114626.3388 284.6237 23.5745 49.7156 759174.5238 -16.9551 -17.5245 PRESSURE: 137760 27.0167 187.571 -163.097 229.402 -133.299 218.011 -195.756 260.754 -184.706 GPRESSURE: 137760 37.9296 211.174 -97.9776 256.428 -100.041 224.578 -187.374 100.495 -132.999 PRESSAVG: 137760 -75.5757 78.0375 120.866 136.94 -9.33659 -169.674 110.381 -120.64 -44.6184 GPRESSAVG: 137760 -74.2092 86.0263 127.376 121.801 -4.33986 -171.399 103.914 -117.27 -49.0879 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 137760 CPU: 818.896, 0.00576332/step Wall: 818.896, 0.00576332/step, 0.000384221 hours remaining, 245.257812 MB of memory in use. ENERGY: 137760 3817.1586 19752.8786 14970.6473 243.7438 -206924.5710 3482.0853 105.2124 0.0000 49630.0190 -114922.8260 285.2244 -164552.8450 -114571.4964 284.1946 -96.9962 -65.0369 759074.2449 -43.1769 -42.5457 PRESSURE: 137800 4.90598 174.927 65.1866 181.873 285.245 -201.049 80.1845 -174.232 59.9347 GPRESSURE: 137800 106.29 60.4354 58.4814 206.141 201.967 -195.158 35.8938 -54.4422 115.635 PRESSAVG: 137800 36.6382 89.0827 30.1677 118.674 56.4026 45.502 15.7452 75.195 48.3903 GPRESSAVG: 137800 35.8377 85.7188 26.2422 126.999 55.762 48.3456 15.1133 78.4776 49.2446 TIMING: 137800 CPU: 819.126, 0.00574347/step Wall: 819.126, 0.00574348/step, 0.000319082 hours remaining, 245.257812 MB of memory in use. ENERGY: 137800 3778.8093 19683.1542 14987.3075 247.1662 -206380.7557 3294.7024 111.3168 0.0000 49463.0994 -114815.1998 284.2651 -164278.2993 -114459.9170 284.4484 116.6951 141.2973 760810.2635 47.1437 46.9481 PRESSURE: 137840 230.039 -163.356 -1.924 -156.832 110.074 89.6053 -4.63449 95.7698 -15.0299 GPRESSURE: 137840 204.956 -63.3366 -25.6248 -143.859 261.011 93.9454 72.5525 100.662 -51.1637 PRESSAVG: 137840 -33.4512 79.2655 10.0342 78.0175 -84.3486 45.3416 22.2666 69.8546 -6.5279 GPRESSAVG: 137840 -31.7773 77.9514 9.61167 83.135 -82.6141 46.3707 25.0773 62.3749 -8.66727 TIMING: 137840 CPU: 819.359, 0.00583281/step Wall: 819.359, 0.00583281/step, 0.000259236 hours remaining, 245.257812 MB of memory in use. ENERGY: 137840 3819.6176 19541.7191 15057.5759 245.4427 -206762.1286 3620.9732 117.5141 0.0000 49595.5467 -114763.7392 285.0263 -164359.2859 -114410.3233 284.1716 108.3611 138.2680 761023.3273 -41.4426 -41.0196 PRESSURE: 137880 87.2968 -9.53533 -252.484 8.16001 288.27 112.128 -237.023 54.1846 255.267 GPRESSURE: 137880 175.723 -24.6059 -315.147 -44.4044 175.824 90.788 -125.416 127.691 364.711 PRESSAVG: 137880 -14.3053 -49.195 31.3955 -42.1574 44.7248 48.7307 43.5823 18.384 9.62436 GPRESSAVG: 137880 -12.1426 -44.5051 33.7942 -48.7287 40.756 41.7565 34.6472 21.2348 10.9261 TIMING: 137880 CPU: 819.59, 0.00577246/step Wall: 819.59, 0.00577246/step, 0.000192415 hours remaining, 245.257812 MB of memory in use. ENERGY: 137880 3754.1581 19854.6220 14995.6573 232.7286 -206824.8793 3518.3333 118.0801 0.0000 49651.9297 -114699.3702 285.3503 -164351.2998 -114356.8423 284.8024 210.2777 238.7525 760428.5310 13.3480 13.1798 PRESSURE: 137920 227.146 -88.4894 274.782 -46.4528 -179.929 89.7468 240.048 -25.8515 111.526 GPRESSURE: 137920 178.34 73.7424 352.767 5.26282 -28.9845 104.701 116.278 26.7574 87.4901 PRESSAVG: 137920 73.6633 -66.5289 16.7044 -37.3167 -18.7278 27.8027 13.9195 -64.0826 -53.0486 GPRESSAVG: 137920 73.0026 -61.6036 13.3075 -33.9944 -18.5777 30.4184 27.2502 -56.9046 -53.9836 TIMING: 137920 CPU: 819.82, 0.00574662/step Wall: 819.82, 0.00574661/step, 0.000127703 hours remaining, 245.257812 MB of memory in use. ENERGY: 137920 3863.2706 19658.3590 14996.8414 245.1731 -206342.5063 3392.1169 113.6906 0.0000 49454.7563 -114618.2983 284.2172 -164073.0546 -114269.4155 284.7505 52.9147 78.9484 761345.7524 0.6290 0.1471 PRESSURE: 137960 160.256 15.4193 -105.343 35.1191 254.569 36.7019 -151.09 -69.4776 162.794 GPRESSURE: 137960 229.262 4.97587 -148.699 -46.5677 219.13 -27.2015 -39.0168 -41.6022 220.066 PRESSAVG: 137960 115.257 -14.8005 36.0543 22.9093 -78.2385 119.004 -8.18355 14.4508 25.3155 GPRESSAVG: 137960 112.197 -20.4331 40.6763 20.9919 -73.0182 116.183 -15.6832 10.8296 24.4037 TIMING: 137960 CPU: 820.052, 0.00579756/step Wall: 820.052, 0.00579756/step, 6.44173e-05 hours remaining, 245.257812 MB of memory in use. ENERGY: 137960 3865.8151 19747.8704 14948.4334 239.5951 -206560.9232 3381.2956 110.4552 0.0000 49635.2758 -114632.1826 285.2546 -164267.4584 -114287.9376 285.2904 192.5396 222.8193 760778.0115 20.7778 21.1941 PRESSURE: 138000 113.934 -252.196 161.494 -220.221 -30.6306 79.9512 120.117 -8.96953 68.6893 GPRESSURE: 138000 51.6569 -118.187 160.393 -141.044 98.1329 105.464 113.398 37.4631 79.1048 PRESSAVG: 138000 -55.2311 -18.3331 115.52 9.37493 37.6404 34.0176 77.3618 -67.749 24.0851 GPRESSAVG: 138000 -55.0322 -19.7376 108.957 22.133 32.9671 34.4652 74.4577 -63.9028 28.2468 TIMING: 138000 CPU: 820.283, 0.00577721/step Wall: 820.283, 0.00577722/step, 0 hours remaining, 245.257812 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: 138000 3881.0756 19687.6324 15074.1734 221.6772 -206538.5397 3424.9957 117.3056 0.0000 49612.7456 -114518.9341 285.1251 -164131.6798 -114161.6798 284.5233 50.6643 76.2982 759898.2477 2.1648 2.0606 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 138000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 138000 WRITING COORDINATES TO RESTART FILE AT STEP 138000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 138000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 289 TCL: Setting parameter langevinpistontemp to 289 TCL: Running for 600 steps PRESSURE: 138000 121.254 -248.568 162.286 -216.592 -31.7286 82.1337 120.91 -6.78714 73.3906 GPRESSURE: 138000 52.2328 -117.77 160.38 -140.627 98.5908 105.699 113.385 37.6983 79.7523 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 138000 3881.0756 19687.6324 15074.1734 221.6772 -206538.5402 3424.9957 117.3056 0.0000 49611.4794 -114520.2008 285.1179 -164131.6802 -114172.5004 285.1179 54.3054 76.8586 759898.2477 54.3054 76.8586 PRESSURE: 138040 -275.165 -15.9358 -101.053 -4.02572 -2.84217 -122.038 -141.518 -163.541 -5.83836 GPRESSURE: 138040 -202.554 -142.205 -34.7871 -200.338 62.6142 -173.48 -107.37 -151.483 -53.9364 PRESSAVG: 138040 51.6081 -53.1964 34.9725 -34.8573 20.1091 -0.512862 -6.87049 -66.5852 26.3172 GPRESSAVG: 138040 56.7206 -52.9397 33.008 -39.1348 19.7643 -1.88975 2.25134 -63.9739 23.693 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138040 CPU: 820.685, 0.00574916/step Wall: 820.685, 0.00574917/step, 0.000894315 hours remaining, 245.179688 MB of memory in use. ENERGY: 138040 3877.4841 19842.9016 15014.7533 254.6473 -206615.6929 3417.1718 110.5370 0.0000 49708.7915 -114389.4061 285.6771 -164098.1977 -114044.7971 286.2301 -94.6152 -64.6255 761042.6769 32.6781 33.3926 PRESSURE: 138080 52.1951 -213.677 -99.2032 -186.014 276.552 94.8175 -78.3231 79.8731 18.5212 GPRESSURE: 138080 62.5452 -131.831 -36.3504 -70.6752 295.171 76.6928 -77.3888 96.177 69.6164 PRESSAVG: 138080 -17.3273 -120.354 18.7334 -103.528 137.43 -18.0773 8.96144 -44.2758 -53.6205 GPRESSAVG: 138080 -23.2844 -117.081 20.1642 -115.744 142.258 -10.8312 13.1454 -46.0045 -53.2776 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138080 CPU: 820.915, 0.0057393/step Wall: 820.915, 0.00573931/step, 0.000829011 hours remaining, 245.179688 MB of memory in use. ENERGY: 138080 3774.5334 19814.4851 14962.0967 233.2801 -206584.6425 3588.4049 118.9428 0.0000 49701.2512 -114391.6483 285.6338 -164092.8995 -114040.5919 285.8247 115.7562 142.4442 760859.3028 22.1609 21.8986 PRESSURE: 138120 -186.06 84.3729 42.752 120.476 -390.379 -85.8732 89.0688 -56.4886 -205.454 GPRESSURE: 138120 -123.065 -130.765 -7.06688 49.6247 -339.32 -31.8851 71.6689 -64.7877 -228.605 PRESSAVG: 138120 -43.9517 -41.992 -19.1874 -6.76708 -14.7188 33.6875 25.0136 44.0186 56.6019 GPRESSAVG: 138120 -35.0518 -54.3138 -27.0449 0.0250788 -16.7978 29.5281 10.9388 39.9768 49.1305 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138120 CPU: 821.147, 0.00579463/step Wall: 821.147, 0.00579463/step, 0.000772617 hours remaining, 245.179688 MB of memory in use. ENERGY: 138120 3863.2666 19945.1081 14895.1794 243.7704 -206134.3942 3094.2910 122.3625 0.0000 49530.9351 -114439.4811 284.6550 -163970.4161 -114096.1527 284.9356 -260.6308 -230.3298 761724.9089 -0.6895 -0.9064 PRESSURE: 138160 167.643 -177.116 150.512 -184.916 -79.8826 -201.192 145.301 -171.468 230.58 GPRESSURE: 138160 114.903 -146.054 199.154 -73.0318 2.66039 -146.582 121.809 -150.295 282.526 PRESSAVG: 138160 135.455 -4.58662 -21.8612 16.9533 75.7697 -1.60632 5.58996 30.8929 14.8353 GPRESSAVG: 138160 129.539 3.47224 -1.60959 26.6154 74.9599 1.45878 0.430613 17.477 22.064 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138160 CPU: 821.382, 0.00587554/step Wall: 821.382, 0.00587554/step, 0.000718122 hours remaining, 245.179688 MB of memory in use. ENERGY: 138160 3865.7411 19756.4688 14997.3628 233.0543 -206659.2251 3570.2518 116.2539 0.0000 49779.6835 -114340.4090 286.0845 -164120.0924 -113991.8641 285.6424 106.1134 133.3633 760305.0636 75.3533 75.5210 PRESSURE: 138200 40.8535 210.91 211.315 191.246 51.6552 14.3265 200.427 100.873 377.716 GPRESSURE: 138200 41.0612 92.652 160.334 177.821 200.268 -20.2568 160.518 105.537 311.948 PRESSAVG: 138200 -133.575 16.5146 112.027 -6.41558 99.4315 -54.7948 85.3208 6.67373 15.7031 GPRESSAVG: 138200 -132.626 17.7573 97.6423 -12.1336 96.0162 -56.198 91.0328 18.4385 18.8857 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138200 CPU: 821.615, 0.00583078/step Wall: 821.615, 0.00583078/step, 0.000647865 hours remaining, 245.179688 MB of memory in use. ENERGY: 138200 3848.4065 19671.5039 14985.5007 245.2075 -206447.6478 3596.2389 113.4952 0.0000 49752.6108 -114234.6842 285.9289 -163987.2950 -113877.8539 285.5079 156.7415 184.4259 759795.1541 -6.1469 -5.9080 PRESSURE: 138240 -195.923 -72.6615 32.6398 -100.143 -109.926 14.6371 51.4115 33.8838 -65.8047 GPRESSURE: 138240 -116.043 -46.3625 16.0317 -106.199 -115.155 6.37499 42.1801 2.16534 -42.9674 PRESSAVG: 138240 0.491398 1.60362 45.1205 -24.4858 -15.1213 -87.9659 60.498 -25.5307 26.6032 GPRESSAVG: 138240 -0.990332 -3.80815 54.2094 -16.3282 -15.6418 -92.0461 56.2614 -30.0608 29.6912 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138240 CPU: 821.844, 0.0057217/step Wall: 821.844, 0.0057217/step, 0.00057217 hours remaining, 245.179688 MB of memory in use. ENERGY: 138240 3861.4037 19782.5254 14985.6260 239.5783 -206170.2407 3061.1378 109.3948 0.0000 49788.5694 -114342.0054 286.1356 -164130.5748 -113999.2721 286.1103 -123.8845 -91.3885 759704.5208 3.9911 4.3530 PRESSURE: 138280 188.648 24.0194 142.763 23.3657 -76.2203 -117.695 130.734 -112.415 -13.1408 GPRESSURE: 138280 178.728 17.2183 248.517 -148.665 -12.7418 10.5634 196.192 -111.713 -3.58366 PRESSAVG: 138280 -12.6172 11.1215 -29.9546 -1.87369 -48.3312 -74.6327 -24.2501 -71.0399 22.1126 GPRESSAVG: 138280 -10.5882 20.0164 -37.2411 -18.1076 -47.0903 -71.1416 -16.2953 -59.8216 18.946 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138280 CPU: 822.075, 0.00576972/step Wall: 822.075, 0.00576972/step, 0.000512864 hours remaining, 245.179688 MB of memory in use. ENERGY: 138280 3903.0093 19700.9995 15029.1068 260.5710 -206398.1057 3332.9505 122.2634 0.0000 49726.1124 -114323.0928 285.7767 -164049.2052 -113970.2109 285.8490 33.0957 54.1341 759697.6969 -12.9453 -12.9108 PRESSURE: 138320 -116.996 74.7088 129.405 46.6157 -207.835 77.0704 139.14 52.7602 -117.032 GPRESSURE: 138320 -15.3994 160.227 200.025 64.0532 -183.104 171.276 47.8029 5.30119 -165.284 PRESSAVG: 138320 -49.3738 14.2619 -9.78084 3.85334 71.5492 -90.2984 -10.6225 -101.542 -18.7017 GPRESSAVG: 138320 -45.832 13.9738 -10.2389 1.16369 67.9124 -91.1728 -7.64312 -113.325 -18.3933 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138320 CPU: 822.303, 0.00572093/step Wall: 822.303, 0.00572093/step, 0.000444961 hours remaining, 245.179688 MB of memory in use. ENERGY: 138320 3875.0914 19850.5063 14992.6156 237.7729 -206385.3528 3204.7887 114.0349 0.0000 49888.5822 -114221.9608 286.7104 -164110.5430 -113865.8649 286.5633 -147.2878 -121.2626 760165.1486 1.1579 1.2291 PRESSURE: 138360 -231.352 25.9975 -9.73925 -16.2969 -413.862 -40.0187 -16.5833 -98.0607 137.078 GPRESSURE: 138360 -230.646 4.04613 20.743 -10.819 -314.58 -45.629 -93.3868 -14.6608 130.045 PRESSAVG: 138360 35.3458 29.7849 25.7415 -14.5148 -9.07498 -16.412 22.4964 -50.0047 -2.60819 GPRESSAVG: 138360 23.5741 28.5211 25.1411 -8.24624 0.57432 -13.3114 20.0937 -43.5998 -1.92353 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138360 CPU: 822.535, 0.00578629/step Wall: 822.535, 0.00578629/step, 0.000385753 hours remaining, 245.179688 MB of memory in use. ENERGY: 138360 3851.4173 20077.2256 15021.4305 247.9072 -206453.2725 3270.8740 107.1812 0.0000 49705.1397 -114172.0970 285.6561 -163877.2367 -113832.0074 286.4694 -169.3790 -138.3937 758863.1204 7.8876 7.4083 PRESSURE: 138400 -177.038 -76.1554 133.673 -121.222 -333.722 -44.2631 125.928 -87.0371 43.6845 GPRESSURE: 138400 -143.838 -65.9369 98.3482 -41.2516 -339.476 -33.8236 117.769 -102.371 102.671 PRESSAVG: 138400 59.8001 -48.1269 26.2999 -80.4577 -89.3366 -94.2712 15.8943 -158.101 -16.2558 GPRESSAVG: 138400 70.7577 -45.0708 30.0416 -79.6731 -102.341 -95.1722 10.8916 -167.412 -14.41 TIMING: 138400 CPU: 822.766, 0.00577956/step Wall: 822.766, 0.00577956/step, 0.000321087 hours remaining, 245.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 138400 3904.7260 19736.1021 14965.9873 211.2264 -206068.5662 3058.6630 116.4119 0.0000 49938.0974 -114137.3522 286.9949 -164075.4496 -113786.8099 286.3868 -155.6918 -126.8812 759476.0017 -15.2641 -15.3310 PRESSURE: 138440 268.133 32.4914 1.07661 12.995 -62.4811 -268.826 -37.7129 -216.491 12.0807 GPRESSURE: 138440 197.599 126.966 7.128 49.2127 128.307 -200.372 -147.98 -187.747 -10.9749 PRESSAVG: 138440 101.051 55.7489 -10.0907 24.4888 -62.0849 -62.3774 -27.833 -58.966 83.5182 GPRESSAVG: 138440 93.7681 59.2946 -12.6076 18.9489 -47.0801 -56.6365 -29.3936 -47.4314 75.7667 TIMING: 138440 CPU: 822.997, 0.0057869/step Wall: 822.997, 0.00578689/step, 0.000257195 hours remaining, 245.257812 MB of memory in use. ENERGY: 138440 3851.7464 19988.9261 14976.5860 257.6811 -206619.5458 3318.2302 114.2416 0.0000 49978.5218 -114133.6125 287.2273 -164112.1343 -113780.0130 286.4478 72.5776 104.9771 758395.2629 40.8281 40.8182 PRESSURE: 138480 -56.8998 -6.55463 216.54 46.0793 125.844 -174.572 158.741 -66.651 -25.5594 GPRESSURE: 138480 -47.3656 -98.9126 301.051 80.1995 77.6016 -284.558 26.08 -99.0266 72.5482 PRESSAVG: 138480 -55.0846 -49.1913 -6.21177 -42.0055 69.6213 -182.372 -58.7938 -101.562 -19.8712 GPRESSAVG: 138480 -55.227 -52.5228 6.2785 -43.4521 64.9527 -190.275 -52.4333 -105.84 -15.8744 TIMING: 138480 CPU: 823.228, 0.00576812/step Wall: 823.228, 0.00576812/step, 0.000192271 hours remaining, 245.257812 MB of memory in use. ENERGY: 138480 3894.8590 19872.8062 15081.8355 236.9370 -205952.5425 2853.0177 115.2162 0.0000 49843.2008 -114054.6702 286.4496 -163897.8710 -113700.3147 285.9222 14.4616 34.2614 759881.7462 -1.7782 -2.0495 PRESSURE: 138520 -15.2764 -239.622 -133.338 -120.175 -516.704 -367.14 -217.003 -320.292 -553.67 GPRESSURE: 138520 -25.2332 -207.361 -37.036 -62.2834 -420.692 -335.829 -127.489 -284.611 -552.182 PRESSAVG: 138520 19.0133 -104.211 107.785 -11.6201 -100.193 -157.299 36.1181 -73.8558 -61.4047 GPRESSAVG: 138520 21.4185 -108.783 98.2605 0.892382 -107.424 -152.5 30.9758 -70.1646 -56.0264 TIMING: 138520 CPU: 823.459, 0.00576781/step Wall: 823.459, 0.00576781/step, 0.000128174 hours remaining, 245.257812 MB of memory in use. ENERGY: 138520 3956.1030 19944.9179 15049.9208 249.5128 -205891.4038 2978.7723 107.8305 0.0000 49802.4728 -113801.8737 286.2155 -163604.3465 -113459.2420 286.4362 -361.8833 -332.7024 760825.9803 -47.5280 -47.3440 PRESSURE: 138560 -90.78 -195.459 39.2056 -51.0533 124.091 -64.3354 -34.9006 -122.01 -152.258 GPRESSURE: 138560 -58.9223 -174.023 43.622 26.9776 168.89 -31.4974 -109.035 -96.0413 -149.955 PRESSAVG: 138560 -124.952 -140.536 51.4354 -2.11102 0.099064 -29.8669 -36.2725 -33.8936 -7.42751 GPRESSAVG: 138560 -127.192 -139.488 59.5668 -7.27186 6.66923 -31.5987 -34.6443 -40.0797 -13.4904 TIMING: 138560 CPU: 823.689, 0.0057586/step Wall: 823.689, 0.0057586/step, 6.39844e-05 hours remaining, 245.257812 MB of memory in use. ENERGY: 138560 3878.6851 20056.8266 15082.3579 238.0902 -206044.4440 3327.1595 111.4797 0.0000 49720.4581 -113629.3869 285.7442 -163349.8450 -113283.9164 287.3586 -39.6489 -13.3292 761125.3521 -44.0935 -44.6712 PRESSURE: 138600 -205.658 -75.3091 -8.48046 26.4764 -96.1785 73.0665 -59.8574 24.6229 -76.0744 GPRESSURE: 138600 -273.079 -85.124 -60.0164 -17.3201 -35.3796 93.5887 -66.7219 -39.3414 27.5824 PRESSAVG: 138600 -28.1685 -152.777 76.3565 -34.8251 79.7237 58.1816 14.6819 -6.84807 -48.1453 GPRESSAVG: 138600 -26.031 -159.568 65.7447 -38.2918 77.2726 48.4337 23.966 -0.114676 -47.64 TIMING: 138600 CPU: 823.919, 0.00574641/step Wall: 823.919, 0.00574641/step, 0 hours remaining, 245.257812 MB of memory in use. ENERGY: 138600 3856.5789 20100.4786 15064.5670 242.3230 -205982.7452 3082.2127 104.7081 0.0000 49922.5922 -113609.2847 286.9058 -163531.8768 -113265.5146 287.0632 -125.9703 -93.6254 761702.7293 1.1366 1.2005 TCL: Setting parameter langevintemp to 290 TCL: Setting parameter langevinpistontemp to 290 TCL: Running for 600 steps PRESSURE: 138600 -204.591 -72.7135 -9.21506 29.0721 -98.7944 76.1894 -60.592 27.746 -72.6754 GPRESSURE: 138600 -273.097 -84.9046 -60.3798 -17.1005 -35.0555 94.556 -67.0854 -38.3739 27.3411 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 138600 3856.5789 20100.4786 15064.5670 242.3230 -205982.7452 3082.2127 104.7081 0.0000 49921.3191 -113610.5577 286.8985 -163531.8768 -113268.2193 286.8985 -125.3537 -93.6038 761702.7293 -125.3537 -93.6038 PRESSURE: 138640 180.039 -20.154 -63.0914 18.7038 79.7956 -171.436 -108.725 -201.181 204.458 GPRESSURE: 138640 201.312 -42.4274 22.2909 52.7638 111.62 -86.962 -32.6889 -120.309 213.536 PRESSAVG: 138640 -74.1619 52.1128 -4.95922 125.125 44.6113 -94.7544 -55.562 -116.155 -104.309 GPRESSAVG: 138640 -77.9816 59.9525 -3.11043 130.768 43.8738 -80.6761 -59.4715 -121.361 -100.11 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138640 CPU: 824.163, 0.00576116/step Wall: 824.163, 0.00576116/step, 0.00089618 hours remaining, 245.257812 MB of memory in use. ENERGY: 138640 3816.3019 19960.6812 15116.8833 254.6338 -206534.8280 3513.6541 107.3062 0.0000 50173.0646 -113592.3030 288.3453 -163765.3676 -113235.8392 287.6572 154.7640 175.4894 760790.5425 -44.6198 -44.7394 PRESSURE: 138680 26.398 -114.259 48.4762 -152.526 203.374 3.19772 65.4018 -84.376 -259.794 GPRESSURE: 138680 -4.72419 -60.2153 33.2138 -79.4516 182.548 7.48553 12.1051 -125.553 -135.917 PRESSAVG: 138680 35.5352 -47.2762 -9.10453 -56.3751 -3.83574 31.2993 -23.7046 -30.7591 73.2801 GPRESSAVG: 138680 39.2111 -45.2081 -9.87455 -66.6516 -7.16975 29.5796 -35.5898 -38.9058 73.6905 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138680 CPU: 824.397, 0.00585011/step Wall: 824.397, 0.0058501/step, 0.000845015 hours remaining, 245.257812 MB of memory in use. ENERGY: 138680 3830.8172 20091.2703 14981.2583 230.1911 -206332.6941 3455.0010 106.3088 0.0000 50095.7243 -113542.1231 287.9008 -163637.8474 -113201.1650 287.3193 -10.0072 13.9692 761928.2283 34.9932 35.2440 PRESSURE: 138720 -138.435 185.487 -102.281 120.965 -269.609 107.551 -37.4916 -4.76027 -438.489 GPRESSURE: 138720 -118.877 134.766 -84.2557 142.317 -162.789 223.265 272.29 -50.4993 -461.824 PRESSAVG: 138720 -27.0244 16.08 -27.261 -36.7265 38.5967 -41.2767 23.584 -154.222 -26.0192 GPRESSAVG: 138720 -29.538 17.1713 -22.9772 -22.5931 46.5123 -44.0984 39.5984 -146.101 -29.8515 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138720 CPU: 824.625, 0.00572113/step Wall: 824.625, 0.00572114/step, 0.000762818 hours remaining, 245.257812 MB of memory in use. ENERGY: 138720 3875.2261 20044.2996 15007.4867 227.3436 -205916.0613 3234.8181 110.7736 0.0000 49990.8289 -113425.2846 287.2980 -163416.1135 -113081.1141 287.2883 -282.1776 -247.8301 763412.9259 -4.8156 -4.2924 PRESSURE: 138760 -5.11692 26.9069 -24.1921 -7.23432 8.79893 -31.0296 46.1292 -72.7578 372.949 GPRESSURE: 138760 -2.14948 61.9546 7.88588 -91.3372 56.264 -55.1096 75.49 24.2777 415.323 PRESSAVG: 138760 -32.1792 106.33 18.2226 55.3767 -70.1506 15.8456 83.3517 -61.1082 0.891009 GPRESSAVG: 138760 -23.0668 107.683 3.57443 42.3389 -73.3416 14.4479 71.0888 -56.352 -6.01315 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138760 CPU: 824.856, 0.00576082/step Wall: 824.856, 0.00576082/step, 0.000704101 hours remaining, 245.257812 MB of memory in use. ENERGY: 138760 3819.3266 19952.2884 15015.9659 250.9222 -206248.3434 3494.6626 111.1929 0.0000 50314.5059 -113289.4790 289.1582 -163603.9849 -112945.4081 288.1757 125.5437 156.4792 762721.5006 -33.8129 -34.1405 PRESSURE: 138800 57.9076 5.62328 -167.954 22.0796 150.776 -143.277 -125.557 -83.7935 256.432 GPRESSURE: 138800 60.3429 6.83018 -150.673 84.4427 202.69 -112.082 -218.535 -22.9418 289.325 PRESSAVG: 138800 -22.4864 48.0233 -34.0287 45.1358 -15.2635 -69.1378 15.7753 -50.6484 27.8917 GPRESSAVG: 138800 -31.0659 37.2286 -24.5646 58.6773 -11.4438 -72.3319 23.1705 -62.8986 33.5285 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138800 CPU: 825.088, 0.00581393/step Wall: 825.088, 0.00581393/step, 0.000645992 hours remaining, 245.257812 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: 138800 3839.6859 20076.3701 15080.6309 253.8910 -206236.8331 3431.6172 119.5559 0.0000 50220.6903 -113214.3919 288.6190 -163435.0822 -112852.7769 287.8963 155.0387 184.1195 761770.1425 -3.2861 -2.9937 PRESSURE: 138840 62.6532 125.938 15.4232 168.14 -48.6757 -230.794 76.353 -147.983 -177.36 GPRESSURE: 138840 110.164 81.0014 12.8678 234.553 24.991 -198.53 152.282 -131.545 -219.488 PRESSAVG: 138840 -163.775 51.4406 -70.4868 77.0527 76.3065 -149.809 -20.31 -73.0207 -27.4163 GPRESSAVG: 138840 -159.851 58.5167 -66.8442 65.4815 72.2914 -142.166 -29.5065 -56.7111 -27.5342 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138840 CPU: 825.319, 0.00576685/step Wall: 825.319, 0.00576685/step, 0.000576685 hours remaining, 245.257812 MB of memory in use. ENERGY: 138840 3952.7175 19975.2990 15059.9978 250.2178 -205841.1802 3180.8696 112.0422 0.0000 50175.5238 -113134.5125 288.3594 -163310.0362 -112777.2307 288.7445 -54.4609 -28.1111 761461.2326 -38.2951 -38.3645 PRESSURE: 138880 -314.647 -51.4983 -236.385 -24.3897 -62.5839 -235.636 -144.495 -136.725 -12.3176 GPRESSURE: 138880 -290.684 12.1222 -292.442 -26.6735 25.7008 -264.164 -83.6123 -22.5811 -26.9678 PRESSAVG: 138880 50.4335 37.0235 -106.279 76.9169 -44.2288 -190.613 -24.2971 -99.8105 9.3361 GPRESSAVG: 138880 54.0351 35.5579 -113.108 81.2618 -44.7919 -192.373 -22.3857 -108.858 7.79692 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138880 CPU: 825.552, 0.00581494/step Wall: 825.552, 0.00581494/step, 0.000516884 hours remaining, 245.257812 MB of memory in use. ENERGY: 138880 3894.6482 19963.0806 15034.0272 244.5591 -205908.0308 3280.3611 117.1465 0.0000 50133.6380 -113240.5700 288.1187 -163374.2081 -112887.7900 288.5256 -129.8495 -97.3172 760812.9665 5.1803 5.6800 PRESSURE: 138920 -122.905 -63.1157 -5.09927 -70.899 -136.412 31.1891 2.98061 98.46 -31.2282 GPRESSURE: 138920 -25.7823 -92.2019 -20.6797 -41.8473 -101.019 16.2067 -40.5566 45.9744 -76.5699 PRESSAVG: 138920 85.5585 27.7115 -52.1306 37.1786 20.8639 -141.737 -3.21378 -58.2448 -1.11777 GPRESSAVG: 138920 84.2278 30.966 -47.8295 41.638 16.311 -142.29 4.27026 -62.467 4.28674 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138920 CPU: 825.781, 0.00572489/step Wall: 825.781, 0.0057249/step, 0.00044527 hours remaining, 245.257812 MB of memory in use. ENERGY: 138920 3909.1535 19980.8780 15066.6836 245.2308 -205751.9209 3152.9183 116.6380 0.0000 50032.3873 -113248.0314 287.5368 -163280.4187 -112893.2319 287.9572 -96.8485 -67.7905 761276.4928 35.1016 34.9419 PRESSURE: 138960 -57.246 -14.6969 -95.6532 -24.7952 -235.923 36.568 -136.622 -5.18517 -410.389 GPRESSURE: 138960 -54.4102 -4.59429 -173.305 104.122 -195.967 -14.5355 -8.37017 -21.9222 -376.541 PRESSAVG: 138960 16.213 48.5367 67.0652 33.8702 64.6191 -8.34024 52.6832 9.01973 -15.382 GPRESSAVG: 138960 14.108 45.2857 70.1737 31.9523 67.1943 -7.24561 47.1033 -0.524217 -16.0755 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138960 CPU: 826.008, 0.00568255/step Wall: 826.008, 0.00568255/step, 0.000378837 hours remaining, 245.257812 MB of memory in use. ENERGY: 138960 3955.7232 19940.3629 15080.9102 258.9923 -205424.7179 2806.1300 110.2872 0.0000 49886.3887 -113385.9234 286.6978 -163272.3121 -113033.8454 287.6825 -234.5194 -208.9727 762468.9301 21.8167 21.7423 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 139000 WRITING COORDINATES TO RESTART FILE AT STEP 139000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 139000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 139000 -16.4397 -0.613034 -110.393 44.0672 -215.065 -237.741 -164.377 -307.479 -291.362 GPRESSURE: 139000 20.2038 34.1081 -87.4659 -34.8425 -117.429 -203.384 0.818088 -248.318 -325.051 PRESSAVG: 139000 38.8253 -68.9432 15.3946 -49.3271 -42.283 6.26309 -25.2136 -56.5072 -43.159 GPRESSAVG: 139000 38.6076 -64.6322 16.4372 -54.9635 -40.8295 2.82905 -31.018 -37.0125 -42.9486 TIMING: 139000 CPU: 826.366, 0.00895985/step Wall: 826.366, 0.00895985/step, 0.000497769 hours remaining, 245.257812 MB of memory in use. ENERGY: 139000 3858.7871 19905.4439 15047.5699 242.6629 -206191.1527 3525.8263 112.7717 0.0000 50085.3739 -113412.7170 287.8413 -163498.0909 -113064.4506 287.4576 -174.2887 -140.7587 762866.6287 -15.5389 -15.0568 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 139000 PRESSURE: 139040 -286.238 41.7282 119.227 98.0414 -142 184.496 88.5513 43.2349 44.6691 GPRESSURE: 139040 -200.849 -18.119 80.4253 57.0981 -165.2 189.57 126.319 -100.558 42.557 PRESSAVG: 139040 106.902 10.3542 56.6373 61.0317 -12.7454 -17.6269 10.3759 -114.166 23.5084 GPRESSAVG: 139040 105.706 14.3293 48.9082 57.6802 -10.1374 -17.6185 22.8027 -136.598 21.7275 TIMING: 139040 CPU: 826.596, 0.0057279/step Wall: 826.596, 0.00572791/step, 0.000254574 hours remaining, 245.257812 MB of memory in use. ENERGY: 139040 3954.3801 19895.5809 15024.9467 229.3515 -205996.9806 3196.1666 119.0637 0.0000 50142.0364 -113435.4547 288.1670 -163577.4911 -113076.2321 287.8730 -127.8564 -107.8306 762538.7175 39.2216 39.0986 PRESSURE: 139080 -47.3103 -93.0026 48.4629 -7.41264 -367.642 94.8955 -20.6645 -21.1627 -157.513 GPRESSURE: 139080 -62.1858 -29.1505 166.093 49.9889 -343.452 192.209 28.2389 -5.83106 -58.8105 PRESSAVG: 139080 -18.8505 -1.89436 49.7402 64.2331 -1.60813 131.254 -6.36281 -1.32799 -2.16004 GPRESSAVG: 139080 -19.6598 -4.59937 62.8782 62.8733 -3.78965 141.112 -13.7045 5.25372 0.933933 TIMING: 139080 CPU: 826.824, 0.00571556/step Wall: 826.824, 0.00571556/step, 0.000190519 hours remaining, 245.257812 MB of memory in use. ENERGY: 139080 3951.9893 19973.9284 15078.8314 251.9051 -205891.2336 3126.4686 119.7078 0.0000 50003.2319 -113385.1710 287.3693 -163388.4029 -113035.1605 287.8041 -190.8217 -154.8160 763330.2178 -7.5396 -7.5052 PRESSURE: 139120 119.848 155.708 178.031 231.007 -65.265 113.413 120.501 85.495 96.4866 GPRESSURE: 139120 125.894 161.993 209.005 134.311 -12.026 66.4965 27.3054 219.285 123.222 PRESSAVG: 139120 17.4194 28.6335 97.8802 112.562 50.6733 26.6523 33.8556 -41.6718 15.4313 GPRESSAVG: 139120 24.307 27.3346 88.5092 115.346 50.3138 12.3683 24.0444 -31.0425 9.4179 TIMING: 139120 CPU: 827.055, 0.00576293/step Wall: 827.055, 0.00576293/step, 0.000128065 hours remaining, 245.257812 MB of memory in use. ENERGY: 139120 3830.5566 19871.8400 15065.4402 250.9292 -205842.5519 3270.2471 121.6680 0.0000 50019.1853 -113412.6855 287.4609 -163431.8707 -113054.9678 287.2036 50.3564 79.0298 762568.2383 27.8413 28.0129 PRESSURE: 139160 -103.805 -119.938 -226.132 -41.7027 -162.401 -47.6949 -256.429 2.23968 -387.423 GPRESSURE: 139160 -19.4038 -24.5348 -169.904 90.8908 -183.878 -8.72443 -191.871 60.8748 -369.532 PRESSAVG: 139160 -37.6237 22.0995 -56.0178 97.7677 44.3417 -22.7564 -94.1845 -6.03726 -0.714352 GPRESSAVG: 139160 -42.3517 19.9225 -54.207 109.811 42.87 -15.0885 -84.9396 -0.56372 3.70842 TIMING: 139160 CPU: 827.287, 0.00579688/step Wall: 827.287, 0.00579687/step, 6.44097e-05 hours remaining, 245.257812 MB of memory in use. ENERGY: 139160 3876.4806 20023.7063 15012.1961 235.4562 -205809.2336 3037.0456 119.6090 0.0000 50069.7269 -113435.0129 287.7514 -163504.7398 -113084.1933 288.0996 -217.8763 -190.9381 761923.8236 2.0012 1.4089 PRESSURE: 139200 -139.701 0.498171 219.318 40.779 -333.683 -127.683 174.148 -66.7954 -227.638 GPRESSURE: 139200 -201.236 -32.3786 113.309 -43.7806 -226.85 -168.383 155.843 -188.258 -195.813 PRESSAVG: 139200 4.1179 108.404 12.4029 166.866 -9.1842 -57.8246 -38.1786 9.508 34.2904 GPRESSAVG: 139200 4.74701 110.732 6.39054 159.532 -5.82087 -60.804 -36.2206 2.7571 32.5553 TIMING: 139200 CPU: 827.516, 0.0057457/step Wall: 827.516, 0.00574571/step, 0 hours remaining, 245.257812 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: 139200 3973.0249 19910.6447 15080.6531 250.9786 -205717.0334 3068.3721 117.7097 0.0000 49955.4397 -113360.2107 287.0946 -163315.6504 -113013.2761 287.8689 -233.6742 -207.9662 762597.6715 9.7414 10.4938 TCL: Setting parameter langevintemp to 291 TCL: Setting parameter langevinpistontemp to 291 TCL: Running for 600 steps PRESSURE: 139200 -134.961 -0.863513 217.34 39.4174 -335.708 -128.274 172.17 -67.3869 -226.071 GPRESSURE: 139200 -201.154 -32.8589 113.323 -44.2609 -227.18 -168.807 155.857 -188.681 -195.436 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 139200 3973.0249 19910.6447 15080.6531 250.9786 -205717.0336 3068.3722 117.7097 0.0000 49954.1334 -113361.5171 287.0871 -163315.6504 -113018.4416 287.0871 -232.2467 -207.9234 762597.6715 -232.2467 -207.9234 PRESSURE: 139240 -284.154 -56.966 -287.126 -24.5815 -223.337 113.732 -287.543 147.612 -563.967 GPRESSURE: 139240 -173.775 -36.188 -208.2 52.8033 -313.981 -10.8767 -179.484 307.194 -489.928 PRESSAVG: 139240 38.7161 65.7801 46.3789 96.4336 21.4494 -37.8078 20.3518 3.20725 28.2037 GPRESSAVG: 139240 36.9856 58.9345 53.0633 101.818 21.2487 -39.9815 18.0945 6.07226 29.4005 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 139240 CPU: 827.758, 0.00571069/step Wall: 827.758, 0.00571068/step, 0.000888329 hours remaining, 245.257812 MB of memory in use. ENERGY: 139240 3931.3949 19971.8748 15056.7440 236.7595 -205647.6701 3010.0920 123.2401 0.0000 50013.2192 -113304.3456 287.4267 -163317.5648 -112957.5429 287.5024 -357.1525 -325.8943 762822.7760 29.4564 29.2116 PRESSURE: 139280 -106.494 197.045 -41.2884 203.959 -262.339 -75.7276 -25.2541 -82.7999 -147.603 GPRESSURE: 139280 -143.236 185.831 3.55665 198.533 -163.576 -82.1828 -46.3928 -44.7155 -123.021 PRESSAVG: 139280 -98.3955 39.2777 -63.6448 61.7756 34.7414 10.0991 -49.6395 9.81158 -50.6074 GPRESSAVG: 139280 -94.7963 40.1941 -66.5957 52.5853 28.7829 15.4001 -46.1574 9.58017 -48.2423 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 139280 CPU: 827.986, 0.00569592/step Wall: 827.986, 0.00569592/step, 0.000822744 hours remaining, 245.257812 MB of memory in use. ENERGY: 139280 3894.6437 19999.7948 15006.9768 246.3187 -206256.3841 3257.2537 108.9061 0.0000 50426.8888 -113315.6015 289.8040 -163742.4903 -112960.3419 287.9951 -172.1453 -143.2777 760739.7656 -38.0872 -38.0853 PRESSURE: 139320 -25.4829 97.2731 172.809 95.1598 33.8505 -68.1344 173.144 -114.114 -330.15 GPRESSURE: 139320 41.4226 148.67 126.53 120.058 33.644 -50.2332 260.262 -217.818 -314.607 PRESSAVG: 139320 -37.4749 45.4108 -66.3458 50.3887 30.5305 -72.5529 -46.3974 -105.947 56.7274 GPRESSAVG: 139320 -47.6854 56.8169 -68.8373 55.1425 42.2078 -76.9591 -52.9668 -112.644 54.9497 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 139320 CPU: 828.213, 0.00567791/step Wall: 828.213, 0.00567791/step, 0.000757054 hours remaining, 245.257812 MB of memory in use. ENERGY: 139320 3867.6306 20061.6291 15045.9681 253.9240 -205960.8684 3310.9533 106.9609 0.0000 50077.9163 -113235.8860 287.7985 -163313.8023 -112888.1248 288.2189 -107.2608 -79.8469 761286.6784 16.5944 16.4907 PRESSURE: 139360 204.538 101.57 -77.3354 120.379 -198.393 120.526 -106.395 40.1648 -210.825 GPRESSURE: 139360 244.838 -118.774 -62.6429 62.3341 -198.697 41.3934 -99.19 -19.518 -152.819 PRESSAVG: 139360 -0.33096 69.0297 -30.9575 69.9332 -78.0083 66.1248 -65.7856 4.50719 25.9414 GPRESSAVG: 139360 10.5714 53.1328 -25.2563 73.1093 -87.6958 68.2281 -70.0008 9.73531 23.4829 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 139360 CPU: 828.439, 0.0056666/step Wall: 828.439, 0.00566661/step, 0.000692585 hours remaining, 245.257812 MB of memory in use. ENERGY: 139360 3819.0360 20017.8454 15065.4982 251.8054 -205713.6660 3177.8803 113.9056 0.0000 50134.5359 -113133.1591 288.1239 -163267.6949 -112776.2306 287.8994 -68.2266 -35.5592 762259.5165 -17.4659 -17.8805 PRESSURE: 139400 -71.5928 -113.944 168.249 -76.9124 208.662 -82.7448 140.6 -196.341 145.892 GPRESSURE: 139400 -1.55643 -46.0975 152.825 -29.9285 246.995 -22.7051 19.7056 -164.151 133.119 PRESSAVG: 139400 -59.245 -61.6723 26.3242 -37.8964 -24.5288 130.983 -7.49457 30.0997 -27.5388 GPRESSAVG: 139400 -58.2775 -59.1772 20.1431 -24.3125 -21.9498 138.582 -1.1215 19.3484 -30.8645 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 139400 CPU: 828.669, 0.00575113/step Wall: 828.669, 0.00575113/step, 0.000639014 hours remaining, 245.257812 MB of memory in use. ENERGY: 139400 3787.5941 20101.6883 15055.5218 247.0230 -205826.9795 3236.8182 130.6155 0.0000 50203.8449 -113063.8738 288.5222 -163267.7187 -112718.4044 288.1886 94.3206 126.1856 761027.8183 -37.1042 -37.0306 PRESSURE: 139440 -129.998 8.40208 -10.3498 64.1929 190.627 171.735 -42.1192 155.3 150.52 GPRESSURE: 139440 -21.8144 -38.7842 -60.9943 -42.2993 99.3086 208.018 -28.363 108.836 234.316 PRESSAVG: 139440 -15.8379 -34.2618 -17.3096 17.7333 65.1536 -62.8522 -34.1221 -138.935 28.367 GPRESSAVG: 139440 -16.1525 -25.4207 -12.6023 -2.37399 61.6621 -71.1704 -38.858 -134.535 31.9354 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 139440 CPU: 828.897, 0.00568458/step Wall: 828.897, 0.00568457/step, 0.000568457 hours remaining, 245.257812 MB of memory in use. ENERGY: 139440 3891.1293 19999.9754 15026.8112 228.7240 -206074.8012 3305.3240 123.3475 0.0000 50305.9684 -113193.5214 289.1091 -163499.4897 -112840.6332 288.4454 70.3830 103.9368 760271.8854 25.8942 25.8150 PRESSURE: 139480 -65.1956 -75.5148 -21.3234 -25.3175 -438.227 -81.1327 -98.5456 -69.1543 -483.626 GPRESSURE: 139480 -153.611 78.7439 31.3349 -4.36276 -308.598 -7.47094 -71.2957 -123.381 -442.933 PRESSAVG: 139480 96.9895 -28.4164 10.8503 29.918 -115.465 67.3919 -50.0975 78.9519 -78.9079 GPRESSAVG: 139480 87.6751 -22.3011 11.6898 34.4638 -105.295 76.6156 -47.9232 75.8664 -80.334 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 139480 CPU: 829.126, 0.00571955/step Wall: 829.126, 0.00571956/step, 0.000508405 hours remaining, 245.257812 MB of memory in use. ENERGY: 139480 3932.1326 20051.9920 15023.8443 257.2311 -205987.6564 3219.4363 109.4131 0.0000 50070.8226 -113322.7844 287.7577 -163393.6070 -112981.1535 288.2568 -329.0161 -301.7139 761042.5687 -32.4613 -32.6512 PRESSURE: 139520 3.4 -39.3625 195.749 21.6829 -43.9156 -86.3819 158.783 -19.3427 157.278 GPRESSURE: 139520 154.091 -158.006 216.881 27.7927 -87.2117 -94.5116 94.1 57.0486 130.621 PRESSAVG: 139520 -123.263 -52.5919 151.934 -0.890813 85.2703 -11.4046 97.6384 28.9292 46.186 GPRESSAVG: 139520 -114.071 -67.5952 144.545 -10.8711 79.8599 -19.7066 102.695 39.7308 43.7442 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 139520 CPU: 829.354, 0.00571966/step Wall: 829.354, 0.00571966/step, 0.000444862 hours remaining, 245.179688 MB of memory in use. ENERGY: 139520 3823.1208 19966.8702 15029.9798 228.8630 -205795.9804 3186.9750 115.9790 0.0000 50181.6537 -113262.5387 288.3947 -163444.1925 -112911.8898 288.3663 38.9207 65.8332 760389.9759 2.7310 3.1778 PRESSURE: 139560 -457.832 -93.4534 -268.657 -41.9412 -155.48 134.975 -228.3 187.839 -316.594 GPRESSURE: 139560 -378.509 -1.27056 -264.873 -72.4037 -79.9936 184.635 -180.765 101.547 -382.238 PRESSAVG: 139560 47.6598 -151.904 30.4181 -95.6091 118.664 -42.0087 38.7122 20.5377 -17.9577 GPRESSAVG: 139560 46.4402 -132.506 45.9918 -82.6488 119.023 -35.3685 35.0497 9.47865 -17.0045 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 139560 CPU: 829.583, 0.00572399/step Wall: 829.583, 0.00572399/step, 0.000381599 hours remaining, 245.179688 MB of memory in use. ENERGY: 139560 3918.2217 20030.7570 15046.4722 236.2053 -205547.9976 2956.8059 122.0721 0.0000 49880.4968 -113356.9666 286.6639 -163237.4634 -112998.5338 287.8464 -309.9688 -280.2469 761717.8021 49.4553 49.4862 PRESSURE: 139600 -67.7875 -30.9355 -198.536 14.3123 -101.396 53.9974 -111.287 82.021 -441.665 GPRESSURE: 139600 -48.7286 -29.4945 -202.093 -49.5875 -116.673 54.157 -112.387 73.6871 -355.105 PRESSAVG: 139600 -122.114 -39.1007 -121.919 11.7376 45.4647 -41.0672 -54.7468 5.75968 -40.3614 GPRESSAVG: 139600 -129.467 -56.8827 -130.627 1.87276 51.1463 -37.76 -59.1351 13.0149 -38.3339 TIMING: 139600 CPU: 829.813, 0.00574805/step Wall: 829.813, 0.00574805/step, 0.000319336 hours remaining, 245.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 139600 3916.0245 19857.0848 14998.7917 219.5602 -205765.6893 3100.3659 123.6026 0.0000 50157.2577 -113393.0020 288.2544 -163550.2596 -113033.7023 286.9264 -203.6165 -173.5023 761651.5909 -39.0035 -38.8849 PRESSURE: 139640 81.1195 -97.3632 -206.049 -77.4304 -168.674 -22.6216 -106.433 -94.6307 404.328 GPRESSURE: 139640 183.025 -109.201 -236.998 31.1436 -99.7053 -40.7557 -135.02 -131.636 308.278 PRESSAVG: 139640 12.6838 -26.0448 -61.4175 10.058 -29.7984 80.7764 41.4223 47.6358 9.57062 GPRESSAVG: 139640 20.9711 -11.3399 -67.009 19.3818 -35.6242 80.3807 51.6991 46.7347 7.20341 TIMING: 139640 CPU: 830.041, 0.0057007/step Wall: 830.041, 0.0057007/step, 0.000253364 hours remaining, 245.179688 MB of memory in use. ENERGY: 139640 3806.7237 19991.8416 14962.5874 237.9561 -206054.4109 3344.9138 122.0380 0.0000 50258.0867 -113330.2635 288.8339 -163588.3503 -112967.2994 287.7410 105.5912 130.5324 761069.8386 -2.5147 -2.4833 PRESSURE: 139680 -188.265 118.671 -20.1107 116.537 -244.608 66.9692 111.861 -4.39413 -141.622 GPRESSURE: 139680 -148.231 125.405 64.1794 58.7897 -224.838 90.5179 146.802 57.7936 -126.606 PRESSAVG: 139680 20.4729 -26.0882 -28.843 -27.7025 -4.06455 56.3068 77.0301 -10.9879 -21.2574 GPRESSAVG: 139680 13.5322 -39.6072 -24.9415 -30.2826 -3.67293 55.6027 73.5269 -15.1188 -15.15 TIMING: 139680 CPU: 830.27, 0.00571876/step Wall: 830.27, 0.00571876/step, 0.000190625 hours remaining, 245.179688 MB of memory in use. ENERGY: 139680 3870.7906 19912.2995 14982.2730 229.1630 -205687.0337 2965.3474 115.7229 0.0000 50273.6590 -113337.7783 288.9234 -163611.4372 -112981.5323 288.8587 -191.4983 -166.5580 761680.5100 -1.6163 -1.7636 PRESSURE: 139720 360.182 166.478 -55.5707 208.696 424.787 8.76409 12.6228 -57.2208 105.724 GPRESSURE: 139720 434.842 200.491 -148.809 221.033 417.072 -50.4614 18.1572 1.22781 123.588 PRESSAVG: 139720 16.5395 23.9847 -90.3994 47.1587 -5.62619 13.0509 22.4486 -64.5967 -27.521 GPRESSAVG: 139720 19.3323 30.3753 -93.7386 46.0912 -11.073 10.1129 21.9437 -60.9519 -23.8736 TIMING: 139720 CPU: 830.497, 0.00568568/step Wall: 830.497, 0.00568568/step, 0.000126348 hours remaining, 245.179688 MB of memory in use. ENERGY: 139720 3826.4504 19830.5341 15046.8173 225.3379 -206041.1243 3315.7526 115.1921 0.0000 50417.9311 -113263.1088 289.7525 -163681.0398 -112914.2350 288.1751 296.8973 325.1674 759183.7230 -5.5359 -5.2048 PRESSURE: 139760 -8.0263 -82.3782 64.2623 -49.9344 -67.7248 41.9432 62.0595 27.6636 258.558 GPRESSURE: 139760 56.8616 -83.1019 1.37532 -25.7296 -55.7823 69.9829 99.1126 10.4048 261.373 PRESSAVG: 139760 27.6908 124.224 -5.84195 168.972 -126.07 19.4978 25.2703 -22.2855 63.6412 GPRESSAVG: 139760 32.6514 120.506 -2.43929 173.004 -120.786 17.0902 23.728 -21.1072 52.3927 TIMING: 139760 CPU: 830.725, 0.00569388/step Wall: 830.725, 0.00569389/step, 6.32654e-05 hours remaining, 245.257812 MB of memory in use. ENERGY: 139760 3815.4008 20119.1661 15087.7166 243.4103 -205610.1840 3044.1323 106.5684 0.0000 49984.1328 -113209.6567 287.2595 -163193.7895 -112865.7488 287.8692 60.9358 87.4841 759308.2614 -11.5793 -11.9139 PRESSURE: 139800 -288.672 208.295 3.59746 238.707 -498.422 30.2395 -61.8078 39.6993 -152.567 GPRESSURE: 139800 -139.656 256.021 -18.9181 360.838 -540.165 -1.66706 -166.227 55.6706 -160.915 PRESSAVG: 139800 130.967 63.0214 27.074 87.4395 -54.3908 -4.37635 -16.2675 4.9812 -9.38163 GPRESSAVG: 139800 131.124 65.8723 28.0405 90.0161 -61.0953 -7.0358 -18.4887 9.45764 -1.82725 TIMING: 139800 CPU: 830.953, 0.00568928/step Wall: 830.953, 0.00568928/step, 0 hours remaining, 245.257812 MB of memory in use. ENERGY: 139800 3892.0757 20097.4288 15038.7734 230.9863 -205456.9373 2829.0695 116.1854 0.0000 50038.9773 -113213.4407 287.5747 -163252.4180 -112860.1571 287.4603 -313.2206 -280.2453 759905.5079 22.3982 22.7338 TCL: Setting parameter langevintemp to 292 TCL: Setting parameter langevinpistontemp to 292 TCL: Running for 600 steps PRESSURE: 139800 -286.009 206.662 4.78365 237.074 -495.053 31.1831 -60.6216 40.6425 -153.483 GPRESSURE: 139800 -139.304 255.96 -18.5569 360.778 -539.726 -1.33798 -165.866 55.9993 -160.774 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 139800 3892.0757 20097.4288 15038.7734 230.9863 -205456.9371 2829.0697 116.1854 0.0000 50037.6897 -113214.7280 287.5673 -163252.4177 -112870.1361 287.5673 -311.5150 -279.9346 759905.5079 -311.5150 -279.9346 PRESSURE: 139840 -7.88126 -3.91852 204.317 19.3097 460.792 -11.274 95.1004 -42.6148 -95.3958 GPRESSURE: 139840 112.492 -73.0309 216.36 -11.169 388.441 111.852 37.2621 -147.483 -62.7529 PRESSAVG: 139840 -13.2411 55.6716 127.849 85.7594 -69.8858 -19.7984 38.3417 -42.9077 38.0704 GPRESSAVG: 139840 -16.3172 60.5119 118.27 76.0005 -64.4324 -21.383 37.586 -38.9669 36.2633 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 139840 CPU: 831.194, 0.00572369/step Wall: 831.194, 0.00572369/step, 0.000890352 hours remaining, 245.257812 MB of memory in use. ENERGY: 139840 3842.9695 19886.5977 15055.1707 238.8522 -205840.6341 3275.0242 121.8658 0.0000 50237.5136 -113182.6404 288.7157 -163420.1540 -112832.4198 288.1613 119.1715 146.0601 758268.0091 -15.0188 -14.8288 PRESSURE: 139880 117.049 -51.9157 -57.8097 -54.6423 64.6245 5.412 -154.077 7.30022 126.431 GPRESSURE: 139880 134.059 -43.7407 -85.922 31.3001 166.532 -65.1991 67.6169 79.2809 109.605 PRESSAVG: 139880 33.5403 -76.1108 39.8855 -62.7216 38.3151 21.3657 -63.7031 2.09818 -16.806 GPRESSAVG: 139880 33.5707 -73.2253 42.2997 -67.0913 35.0085 22.7802 -57.108 -7.31705 -15.662 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 139880 CPU: 831.423, 0.00571044/step Wall: 831.423, 0.00571044/step, 0.000824841 hours remaining, 245.257812 MB of memory in use. ENERGY: 139880 3918.5088 19912.0852 15077.3721 224.9829 -205684.3428 2990.3933 120.4339 0.0000 50304.6193 -113135.9474 289.1013 -163440.5667 -112772.5336 289.1361 102.7015 136.7317 759254.7309 18.3498 17.6391 PRESSURE: 139920 340.651 -37.9174 186.815 -29.7401 -7.04625 38.7445 139.762 46.2396 119.578 GPRESSURE: 139920 412.335 -35.3342 66.0508 19.7254 55.1901 30.7332 1.70386 58.5642 63.4579 PRESSAVG: 139920 17.5875 39.1234 104.021 40.9551 42.7217 69.2542 30.1372 68.2768 -21.2548 GPRESSAVG: 139920 13.9728 21.1172 106.93 56.2122 44.7733 73.9129 26.584 75.0143 -19.054 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 139920 CPU: 831.652, 0.00574267/step Wall: 831.652, 0.00574266/step, 0.000765688 hours remaining, 245.257812 MB of memory in use. ENERGY: 139920 3899.0812 19998.1369 15111.0523 261.9627 -206022.2519 3305.4511 116.3950 0.0000 50306.5094 -113023.6633 289.1122 -163330.1726 -112674.6649 289.3613 151.0611 176.9943 759251.5521 13.0182 13.2307 PRESSURE: 139960 -138.733 206.782 -161.029 209.662 -577.019 61.9578 -140.899 50.1599 -199.982 GPRESSURE: 139960 -79.2919 185.739 -136.368 258.272 -490.51 60.0647 -109.367 27.2837 -257.993 PRESSAVG: 139960 49.2447 5.07725 -95.7459 10.1327 94.792 16.449 -101.139 24.0874 -1.20288 GPRESSAVG: 139960 58.03 9.56587 -92.7375 6.05391 90.5808 16.1549 -99.9963 17.5672 -7.1444 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 139960 CPU: 831.882, 0.00574032/step Wall: 831.882, 0.00574032/step, 0.000701595 hours remaining, 245.257812 MB of memory in use. ENERGY: 139960 3853.3176 19923.3909 15060.7630 247.2989 -205409.5205 2880.1771 116.0587 0.0000 50365.1783 -112963.3360 289.4494 -163328.5143 -112604.1428 289.0774 -305.2446 -275.9315 760158.1702 47.6113 47.1555 PRESSURE: 140000 -87.3223 245.242 133.395 243.444 70.8321 -142.475 129.086 -130.424 -45.2725 GPRESSURE: 140000 -18.9127 273.098 93.29 357.793 51.5935 -143.637 118.06 -133.437 -19.9984 PRESSAVG: 140000 102.949 126.951 -28.3896 127.581 -74.8235 -21.9339 -22.2635 -14.6162 -10.2556 GPRESSAVG: 140000 96.9882 140.651 -27.8785 124.854 -67.7598 -23.3396 -23.7009 -16.1642 -11.2843 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 140000 CPU: 832.111, 0.00573335/step Wall: 832.111, 0.00573335/step, 0.000637038 hours remaining, 245.257812 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: 140000 3798.0159 19977.5388 15031.6292 241.0498 -205076.3439 2748.9271 109.9361 0.0000 50309.3934 -112859.8537 289.1288 -163169.2470 -112507.9950 289.2329 -20.5876 4.2274 760173.0603 5.9567 5.9814 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 140000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 140000 WRITING COORDINATES TO RESTART FILE AT STEP 140000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 140000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 140040 -215.422 74.9582 -41.3096 75.8975 -115.926 -183.394 58.5516 -206.987 -95.8368 GPRESSURE: 140040 -181.301 -66.4846 -5.17465 99.2366 -37.9433 -313.129 21.4442 -222.534 -111.608 PRESSAVG: 140040 -8.44588 95.2529 20.1723 92.3591 -27.3179 49.1414 68.6712 50.2268 32.1729 GPRESSAVG: 140040 -6.51618 76.257 23.3207 96.4621 -34.1447 48.9322 70.0389 48.2582 37.4913 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 140040 CPU: 832.619, 0.0127018/step Wall: 832.619, 0.0127018/step, 0.00127018 hours remaining, 245.257812 MB of memory in use. ENERGY: 140040 3913.0290 19796.8564 15060.4653 251.1117 -205383.0658 3120.2205 118.2221 0.0000 50381.5741 -112741.5867 289.5436 -163123.1608 -112390.1528 289.1857 -142.3951 -110.2840 760607.0201 -1.1970 -1.0565 LDB: ============= START OF LOAD BALANCING ============== 845.252 LDB: ============== END OF LOAD BALANCING =============== 845.252 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 845.253 PRESSURE: 140080 -173.403 -6.24475 -100.841 12.1697 -589.02 -254.765 -2.71345 -306.787 -79.7614 GPRESSURE: 140080 -72.2949 29.545 -46.8798 -51.9443 -514.477 -236.674 -86.0701 -249.623 -166.168 PRESSAVG: 140080 16.779 78.2617 -47.8483 88.3562 -1.82704 -180.913 59.1839 -236.288 -57.4165 GPRESSAVG: 140080 14.8995 86.3287 -55.0745 93.8762 2.69652 -178.464 60.9676 -228.291 -59.4644 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 140080 CPU: 832.853, 0.0058371/step Wall: 832.853, 0.0058371/step, 0.000518854 hours remaining, 245.921875 MB of memory in use. ENERGY: 140080 3874.7857 19887.5514 15078.5536 241.1263 -205342.7643 3091.5115 130.5739 0.0000 50322.2289 -112716.4329 289.2025 -163038.6618 -112365.4902 288.9423 -280.7282 -250.9799 761114.9641 -14.1549 -13.9561 PRESSURE: 140120 -111.3 24.6993 -267.949 74.5303 -33.0154 -76.0418 -211.551 -128.001 -123.354 GPRESSURE: 140120 -66.5973 235.38 -187.453 90.6755 23.7888 -1.00284 -345.273 -152.864 -143.28 PRESSAVG: 140120 -43.1546 -53.6655 -101.698 -15.7887 -17.156 -22.1687 -22.9222 -72.0677 99.3958 GPRESSAVG: 140120 -37.9689 -49.7805 -97.4447 -30.6151 -20.5255 -29.6412 -30.7007 -60.7518 95.1455 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 140120 CPU: 833.083, 0.00575201/step Wall: 833.083, 0.00575201/step, 0.000447378 hours remaining, 245.921875 MB of memory in use. ENERGY: 140120 3841.9669 19773.9188 15010.1144 224.9178 -205356.3320 3151.1780 123.3102 0.0000 50451.5917 -112779.3343 289.9460 -163230.9260 -112425.9630 289.4568 -89.2231 -62.0293 761335.1251 13.0284 12.2170 PRESSURE: 140160 216.402 74.8601 -27.6485 144.953 147.673 2.78736 23.4452 -43.5198 12.0949 GPRESSURE: 140160 277.731 45.4178 -26.4188 174.796 166.648 -12.5168 47.0606 -89.6677 21.8802 PRESSAVG: 140160 -135.707 -38.3412 -123.803 23.4217 159.432 -6.05907 -77.4141 -69.7117 57.9238 GPRESSAVG: 140160 -136.237 -37.2469 -128.257 27.7181 159.316 5.11393 -69.4693 -92.876 59.3115 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 140160 CPU: 833.312, 0.00572384/step Wall: 833.312, 0.00572384/step, 0.000381589 hours remaining, 245.921875 MB of memory in use. ENERGY: 140160 3882.7076 19871.3011 15091.7901 244.1933 -205721.8282 3453.6974 114.4219 0.0000 50277.5717 -112786.1451 288.9459 -163063.7169 -112437.8412 289.4759 125.3902 155.4195 760081.4749 27.2164 27.4635 LDB: ============= START OF LOAD BALANCING ============== 845.832 LDB: Largest compute 2321 load 0.064405 is 17.6% of average load 0.366891 LDB: Average compute 0.010053 is 2.7% of average load 0.366891 LDB: TIME 845.833 LOAD: AVG 0.366891 MAX 0.4089 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 None MEM: 245.922 MB LDB: TIME 845.833 LOAD: AVG 0.366891 MAX 0.4089 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 245.922 MB LDB: TIME 845.834 LOAD: AVG 0.366891 MAX 0.4089 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 245.922 MB LDB: ============== END OF LOAD BALANCING =============== 845.835 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 845.838 PRESSURE: 140200 -457.015 28.3356 27.3507 47.7067 34.242 -68.4291 31.6024 -52.4142 -436.999 GPRESSURE: 140200 -421.776 3.63215 -5.55881 39.7924 52.33 -93.0321 -60.0469 -25.8917 -423.762 PRESSAVG: 140200 -65.4965 1.39988 -112.479 48.3382 51.2143 80.8023 -73.6378 74.7434 -45.4808 GPRESSAVG: 140200 -75.0335 -7.91605 -106.81 51.2063 54.8587 70.9828 -75.8993 87.3382 -39.2885 TIMING: 140200 CPU: 833.554, 0.00604303/step Wall: 833.554, 0.00604303/step, 0.000335724 hours remaining, 245.660156 MB of memory in use. ENERGY: 140200 3879.9452 19974.7509 15032.8303 224.2603 -205199.2641 2872.6929 113.7085 0.0000 50348.9857 -112752.0902 289.3563 -163101.0758 -112404.5577 288.7837 -286.5905 -264.4025 762069.9728 -19.9210 -19.8211 PRESSURE: 140240 58.4032 36.2295 -123.491 28.1193 -78.944 113.706 -176.744 112.95 168.452 GPRESSURE: 140240 37.4524 -68.3381 -54.3325 53.819 -30.7821 123.922 -264.992 36.6178 238.863 PRESSAVG: 140240 -98.1585 -46.9859 -51.0345 -45.3676 7.44758 31.2438 -84.6948 46.2752 67.5797 GPRESSAVG: 140240 -91.3121 -44.5694 -56.4889 -47.0676 6.30786 32.6025 -78.9015 38.7209 61.8094 TIMING: 140240 CPU: 833.782, 0.00570845/step Wall: 833.782, 0.00570845/step, 0.000253709 hours remaining, 245.660156 MB of memory in use. ENERGY: 140240 3840.6992 19983.7141 14985.9123 239.6321 -205577.5922 3296.1002 117.7882 0.0000 50366.6750 -112747.0711 289.4580 -163113.7461 -112393.8332 288.9840 49.3038 81.8445 762111.1294 -7.7104 -7.7316 PRESSURE: 140280 -309.069 41.263 227.212 56.931 171.278 -89.6626 120.382 -79.2263 -106.269 GPRESSURE: 140280 -243.147 67.0021 172.28 107.87 214.03 -14.6173 -14.6629 -20.0503 -131.264 PRESSAVG: 140280 -160.631 63.4591 114.017 72.9439 77.1124 19.4484 41.0876 21.8947 1.5236 GPRESSAVG: 140280 -160.877 73.5945 121.99 71.1892 78.3326 21.1696 27.1787 29.2814 -0.167873 TIMING: 140280 CPU: 834.012, 0.00574288/step Wall: 834.012, 0.00574288/step, 0.000191429 hours remaining, 245.660156 MB of memory in use. ENERGY: 140280 3855.6702 19768.3530 15001.9510 223.5035 -205163.4692 2957.9855 113.6982 0.0000 50481.0856 -112761.2221 290.1155 -163242.3077 -112409.5336 289.0637 -81.3532 -53.4606 762687.0793 -27.3316 -27.5709 PRESSURE: 140320 -231.154 184.713 270.15 197.313 -75.7903 88.6901 161.486 93.6844 90.0492 GPRESSURE: 140320 -177.706 193.492 325.727 264.866 -97.1915 -44.4574 135.064 109.598 148.438 PRESSAVG: 140320 -113.374 -76.3566 181.323 -61.5259 62.801 35.1676 63.3505 52.2246 -47.3313 GPRESSAVG: 140320 -115.566 -76.7109 174.136 -58.5986 61.261 36.3751 72.348 46.3571 -43.2842 TIMING: 140320 CPU: 834.241, 0.00574191/step Wall: 834.241, 0.00574191/step, 0.000127598 hours remaining, 245.660156 MB of memory in use. ENERGY: 140320 3867.0044 19968.1170 15029.2651 246.8490 -205390.4453 3073.5834 112.2444 0.0000 50291.1656 -112802.2165 289.0240 -163093.3821 -112460.0649 289.3553 -72.2984 -42.1533 762133.3386 -32.6349 -32.5298 PRESSURE: 140360 -330.611 -108.091 -93.6899 -105.934 -101.282 -131.726 -68.5807 -150.055 -113.568 GPRESSURE: 140360 -282.122 -137.831 -111.338 -122.87 -113.531 -73.8697 -19.3667 -72.8877 -72.8622 PRESSAVG: 140360 -42.5106 29.8595 68.8832 35.5179 122.108 -70.2794 25.0411 -73.8122 -25.3094 GPRESSAVG: 140360 -41.5526 27.9689 73.2112 28.9988 123.932 -72.4195 32.6328 -60.2752 -28.0961 TIMING: 140360 CPU: 834.475, 0.00584566/step Wall: 834.475, 0.00584566/step, 6.49517e-05 hours remaining, 245.660156 MB of memory in use. ENERGY: 140360 3820.2220 19897.5116 15077.8320 216.9058 -205181.8063 3091.4617 111.8087 0.0000 50189.6666 -112776.3981 288.4407 -162966.0646 -112431.2967 288.5571 -181.8205 -156.1717 761800.5873 18.0961 18.0945 PRESSURE: 140400 -178.971 77.1836 -177.053 120.219 120.866 7.30375 -122.403 -59.2165 -424.02 GPRESSURE: 140400 -134.217 69.0056 -153.651 158.52 137.629 -101.916 -165.736 -64.3736 -408.702 PRESSAVG: 140400 2.01513 -103.194 -14.5616 -85.3997 -11.7733 45.1487 25.4297 2.26723 22.3456 GPRESSAVG: 140400 -2.6391 -101.723 -19.537 -86.524 -7.23461 46.9399 13.3078 -3.70254 23.0678 TIMING: 140400 CPU: 834.704, 0.0057137/step Wall: 834.704, 0.00571369/step, 0 hours remaining, 245.660156 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: 140400 3784.4580 19887.6079 15092.0428 257.2100 -205289.7289 2984.2530 121.3550 0.0000 50305.1472 -112857.6550 289.1044 -163162.8022 -112502.6058 288.9999 -160.7086 -135.0967 761658.6813 4.1958 4.3980 TCL: Setting parameter langevintemp to 293 TCL: Setting parameter langevinpistontemp to 293 TCL: Running for 600 steps PRESSURE: 140400 -176.368 76.9086 -175.581 119.944 117.815 5.99539 -120.931 -60.525 -424.922 GPRESSURE: 140400 -134.535 69.2162 -153.305 158.731 137.568 -102.02 -165.39 -64.4775 -408.085 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 140400 3784.4580 19887.6079 15092.0428 257.2100 -205289.7295 2984.2530 121.3550 0.0000 50303.8578 -112858.9451 289.0970 -163162.8029 -112504.7767 289.0970 -161.1584 -135.0174 761658.6813 -161.1584 -135.0174 PRESSURE: 140440 -278.529 -279.951 -56.2689 -230.277 -97.9961 108.82 21.7378 71.6938 -600.456 GPRESSURE: 140440 -249.532 -297.93 -81.8764 -146.012 -99.7486 82.9195 66.7922 38.5864 -529.061 PRESSAVG: 140440 -138.303 -47.6857 -47.9787 4.35822 150.742 -49.9756 25.5834 -110.426 -42.8421 GPRESSAVG: 140440 -133.524 -48.7178 -47.2012 13.4917 146.358 -54.7482 31.3738 -109.607 -43.3618 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 140440 CPU: 834.947, 0.00577301/step Wall: 834.947, 0.00577301/step, 0.000898024 hours remaining, 245.660156 MB of memory in use. ENERGY: 140440 3898.4921 19942.5627 15054.6684 226.9029 -204886.8217 2746.6133 117.8797 0.0000 50075.7834 -112823.9190 287.7862 -162899.7025 -112474.0657 288.7785 -325.6603 -292.7806 762582.9354 -10.1343 -10.1759 PRESSURE: 140480 -10.1342 -159.47 -80.5827 -111.143 -6.69849 77.6398 -20.3829 18.4764 172.913 GPRESSURE: 140480 16.5426 -121.873 -64.8 -69.3155 35.4627 122.118 -24.4235 5.91044 174.849 PRESSAVG: 140480 -46.1931 -100.689 -100.027 -54.5693 138.248 69.37 -36.6149 26.6173 24.9086 GPRESSAVG: 140480 -47.5493 -111.993 -105.295 -60.6843 139.752 71.0863 -29.6245 22.5258 24.8969 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 140480 CPU: 835.176, 0.00572192/step Wall: 835.176, 0.00572192/step, 0.000826499 hours remaining, 245.660156 MB of memory in use. ENERGY: 140480 3879.5460 19859.2415 15053.1262 256.8974 -205219.6927 3144.5494 124.6813 0.0000 50120.9843 -112780.6666 288.0460 -162901.6510 -112425.5328 288.7320 52.0269 75.6181 762300.4559 38.9880 39.0332 PRESSURE: 140520 83.7038 133.624 -107.66 169.378 81.6575 120.06 3.01821 28.6065 -95.7109 GPRESSURE: 140520 125.034 64.6751 -178.565 -10.2526 127.406 54.8839 26.0627 -28.8052 -87.6293 PRESSAVG: 140520 -22.4644 -31.8591 -23.9078 19.7267 -74.4062 61.7222 62.817 -13.8067 16.6555 GPRESSAVG: 140520 -19.9037 -24.3652 -8.43356 22.0516 -73.9665 61.6232 49.0552 -16.5719 15.0566 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 140520 CPU: 835.406, 0.00573647/step Wall: 835.406, 0.00573647/step, 0.000764862 hours remaining, 245.660156 MB of memory in use. ENERGY: 140520 3840.0725 19865.2878 14998.9565 230.5057 -205039.4776 3052.9806 120.1239 0.0000 50319.9226 -112611.6279 289.1893 -162931.5505 -112253.1347 289.2739 23.2168 54.9369 762389.7425 -26.7384 -26.2712 PRESSURE: 140560 173.295 -123.989 -104.092 -150.03 79.7185 55.3628 -15.2883 -17.4655 244.476 GPRESSURE: 140560 233.119 -121.109 -46.6785 -112.063 58.0666 60.7437 -99.7104 92.2994 272.323 PRESSAVG: 140560 -0.783048 -40.5602 -118.685 -42.7681 13.901 43.8851 -15.4394 -50.272 -40.9344 GPRESSAVG: 140560 -7.32692 -38.7873 -123.472 -41.0662 17.4219 40.9163 -21.9504 -31.8731 -39.9832 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 140560 CPU: 835.636, 0.00576316/step Wall: 835.636, 0.00576316/step, 0.000704387 hours remaining, 245.660156 MB of memory in use. ENERGY: 140560 3838.7626 19795.8376 15151.9510 233.9754 -205273.9566 3046.0509 114.7466 0.0000 50463.0892 -112629.5433 290.0121 -163092.6326 -112262.9692 289.2336 165.8296 187.8360 762372.5256 -9.2722 -9.9627 PRESSURE: 140600 107.071 -55.7693 41.0634 -89.1461 -338.944 -4.10074 69.2919 -68.4414 88.0979 GPRESSURE: 140600 107.543 -45.2249 77.3043 -40.1728 -279.004 -46.0769 78.6675 -140.087 124.335 PRESSAVG: 140600 111.926 26.1768 -85.9805 -7.89103 -41.7322 44.1361 -31.1411 -20.3314 -22.7728 GPRESSAVG: 140600 116.962 27.1833 -79.1955 -18.4103 -43.6735 41.2907 -18.4039 -26.3686 -25.8564 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 140600 CPU: 835.865, 0.0057124/step Wall: 835.865, 0.0057124/step, 0.000634711 hours remaining, 245.660156 MB of memory in use. ENERGY: 140600 3824.5582 19973.8392 15049.8121 237.2919 -205426.1835 3103.4802 116.9344 0.0000 50528.1059 -112592.1618 290.3857 -163120.2677 -112238.2860 289.4760 -47.9252 -15.7090 762791.3168 15.8069 15.8107 PRESSURE: 140640 -145.935 -87.2279 200.584 -80.428 -266.139 221.379 204.903 172.291 -105.562 GPRESSURE: 140640 -48.2778 -54.1413 196.701 -42.0687 -258.226 197.647 282.718 153.402 -124.62 PRESSAVG: 140640 22.3286 25.0078 20.3374 10.7254 -59.6568 10.7419 26.247 -37.6629 21.1921 GPRESSAVG: 140640 17.2098 17.6137 17.3569 17.8567 -61.0924 7.98897 25.1549 -39.7831 28.3396 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 140640 CPU: 836.094, 0.00572481/step Wall: 836.094, 0.0057248/step, 0.00057248 hours remaining, 245.660156 MB of memory in use. ENERGY: 140640 3898.0759 20020.0224 15107.6330 250.4108 -205372.4053 3242.5778 110.6175 0.0000 50084.3882 -112658.6798 287.8357 -162743.0680 -112309.4714 288.4737 -172.5454 -143.7080 761993.9225 -5.3787 -5.1810 PRESSURE: 140680 76.9544 -85.7717 -42.7138 -49.8543 43.1166 66.7646 12.9338 -45.2928 118.796 GPRESSURE: 140680 109.511 -35.1452 -100.381 -182.961 98.073 7.20359 60.7195 -70.8209 113.593 PRESSAVG: 140680 -71.4279 -102.24 -13.421 -79.8057 18.4078 -8.07907 15.3751 -96.8435 11.1062 GPRESSAVG: 140680 -67.8286 -94.3763 -25.4149 -80.3887 18.4542 0.661318 22.8003 -104.005 8.65563 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 140680 CPU: 836.322, 0.00570644/step Wall: 836.322, 0.00570644/step, 0.000507239 hours remaining, 245.660156 MB of memory in use. ENERGY: 140680 3941.8666 19966.9706 15023.0824 243.4423 -205337.2119 3400.2174 115.5462 0.0000 50070.3545 -112575.7319 287.7550 -162646.0864 -112229.8046 289.0227 79.6224 107.0592 762191.7188 -13.9713 -13.5729 PRESSURE: 140720 -11.7472 -113.871 143.203 -87.8788 66.3263 -90.6624 185.309 -121.741 -198.989 GPRESSURE: 140720 -72.6251 -117.16 174.789 -103.246 152.488 -57.9562 82.6061 -82.5978 -125.436 PRESSAVG: 140720 -7.86237 -83.4662 124.649 -51.2927 16.9869 -8.76573 188.188 -82.2453 -97.866 GPRESSAVG: 140720 -10.1489 -77.4055 133.51 -52.8986 16.3665 -16.0375 179.294 -73.4897 -95.7764 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 140720 CPU: 836.553, 0.00578133/step Wall: 836.553, 0.00578133/step, 0.000449659 hours remaining, 245.660156 MB of memory in use. ENERGY: 140720 3950.0539 19847.1484 15067.1893 228.3178 -205261.2847 3184.7347 112.6049 0.0000 50383.6445 -112487.5913 289.5555 -162871.2359 -112133.3348 288.8561 -48.1367 -15.1911 761621.2399 -29.5805 -29.8529 PRESSURE: 140760 155.427 -17.0531 -205.045 19.3535 131.664 -76.3575 -218.566 -67.8645 -145.449 GPRESSURE: 140760 202.513 -30.2116 -190.688 13.6802 116.586 -34.3653 -59.8402 -62.0384 -80.2888 PRESSAVG: 140760 -65.6123 14.1965 31.1891 47.9987 -2.04638 -10.9635 45.7262 -34.3731 65.6876 GPRESSAVG: 140760 -63.6529 7.57416 24.8827 43.822 -0.4271 -4.45328 46.9783 -39.3898 62.8981 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 140760 CPU: 836.785, 0.00579484/step Wall: 836.785, 0.00579485/step, 0.000386323 hours remaining, 245.660156 MB of memory in use. ENERGY: 140760 3910.2751 19913.2261 15054.9889 234.0464 -205337.5346 3228.2322 114.7448 0.0000 50393.4550 -112488.5662 289.6119 -162882.0212 -112133.7181 289.6813 47.2141 79.6035 761367.6164 -0.6570 -0.3940 PRESSURE: 140800 -222.348 -186.264 16.8838 -133.772 265.854 -1.9211 12.3734 44.4943 104.055 GPRESSURE: 140800 -211.038 -206.508 134.425 -81.0717 325.053 -13.3974 28.2274 54.5623 99.0908 PRESSAVG: 140800 -101.211 -8.474 -22.2773 36.6683 129.691 52.9384 -43.2874 93.1901 -20.6993 GPRESSAVG: 140800 -98.6767 -5.25475 -12.6859 46.1593 124.864 49.037 -45.4523 99.8907 -18.8996 TIMING: 140800 CPU: 837.015, 0.00574591/step Wall: 837.015, 0.0057459/step, 0.000319217 hours remaining, 245.660156 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: 140800 3941.9044 20014.6817 15087.3312 221.6942 -205005.1794 2861.2482 116.4932 0.0000 50336.6841 -112425.1423 289.2856 -162761.8264 -112073.6576 289.5007 49.1872 71.0352 762181.6785 2.5935 2.4292 PRESSURE: 140840 160.927 -110.015 115.819 -45.3357 289.485 80.137 116.794 142.182 214.417 GPRESSURE: 140840 158.931 -31.8374 127.667 -67.8754 327.107 18.1611 -5.02773 91.9143 269.487 PRESSAVG: 140840 -10.5241 -137.904 101.984 -77.2525 19.4924 -57.0488 102.873 5.98983 -6.4897 GPRESSAVG: 140840 -13.4708 -137.197 91.11 -82.6787 20.3055 -49.0103 100.11 -2.95262 -2.60235 TIMING: 140840 CPU: 837.243, 0.00571139/step Wall: 837.243, 0.00571139/step, 0.00025384 hours remaining, 245.660156 MB of memory in use. ENERGY: 140840 3916.0673 19978.1482 15101.7956 238.5792 -205018.1278 3084.9162 116.0588 0.0000 50292.3251 -112290.2375 289.0307 -162582.5626 -111947.9076 289.5251 221.6098 251.8420 762292.5762 0.8262 1.4108 PRESSURE: 140880 -61.4515 -170.445 53.9393 -97.1758 -180.358 -178.897 41.9558 -134.928 114.753 GPRESSURE: 140880 -56.5077 -185.477 76.7667 -158.862 -93.9822 -171.192 61.4218 -165.688 117.969 PRESSAVG: 140880 -61.8131 -12.071 -24.1229 59.5963 87.6646 -71.8607 -28.2371 -10.6537 -12.3682 GPRESSAVG: 140880 -58.4384 -21.5905 -20.7031 65.1284 88.771 -77.0468 -10.6875 -11.5867 -18.9207 TIMING: 140880 CPU: 837.473, 0.00573995/step Wall: 837.473, 0.00573995/step, 0.000191332 hours remaining, 245.660156 MB of memory in use. ENERGY: 140880 3936.5545 19843.1849 15069.8032 251.0170 -204739.7563 3015.2039 124.3166 0.0000 50204.2847 -112295.3914 288.5247 -162499.6762 -111948.0239 289.5329 -42.3523 -10.8403 763872.9277 4.4944 3.8040 PRESSURE: 140920 -97.0508 88.4139 49.7632 178.716 357.852 -345.215 24.2996 -319.971 -102.681 GPRESSURE: 140920 -94.1698 61.2302 -9.94458 166.499 384.512 -317.997 54.5074 -191.673 -58.0998 PRESSAVG: 140920 -29.8485 -73.5454 55.8221 4.06431 -29.5231 -18.0835 33.4933 5.25646 -28.5801 GPRESSAVG: 140920 -34.7179 -70.2931 56.382 0.665354 -27.8189 -10.0216 21.117 -1.223 -24.9196 TIMING: 140920 CPU: 837.704, 0.00577426/step Wall: 837.704, 0.00577426/step, 0.000128317 hours remaining, 245.660156 MB of memory in use. ENERGY: 140920 3839.0656 19912.7733 15138.3692 246.7479 -205277.3537 3355.1152 119.0592 0.0000 50375.8028 -112290.4204 289.5104 -162666.2233 -111928.4420 288.9110 52.7068 77.4142 763808.6059 -29.3172 -29.1521 PRESSURE: 140960 308.483 -250.274 156.055 -143.4 272.835 156.637 100.139 110.846 -91.0287 GPRESSURE: 140960 354.089 -224.258 174.608 -219.929 270.297 162.682 96.4363 135.08 -57.949 PRESSAVG: 140960 -25.5054 -128.673 66.2571 -17.5775 82.0573 -71.1937 30.0501 -82.0031 -42.7505 GPRESSAVG: 140960 -23.726 -124.671 70.364 -15.5044 82.9982 -79.6849 38.1838 -72.5418 -47.1199 TIMING: 140960 CPU: 837.932, 0.0057149/step Wall: 837.932, 0.0057149/step, 6.34989e-05 hours remaining, 245.660156 MB of memory in use. ENERGY: 140960 3801.6665 20038.1118 15091.7087 238.6198 -205320.2293 3264.5415 118.2158 0.0000 50393.4363 -112373.9290 289.6118 -162767.3653 -112028.2532 289.4253 163.4298 188.8122 763851.8169 4.6005 4.0508 PRESSURE: 141000 -634.51 -105.915 -144.764 -39.657 -467.695 89.0473 -171.284 -9.80248 -259.567 GPRESSURE: 141000 -652.227 64.0764 -204.939 8.42152 -427.005 130.252 -131.173 -93.1892 -208.066 PRESSAVG: 141000 -82.6297 -118.49 67.2966 -37.0898 -103.272 -5.39527 13.4328 -84.399 54.5799 GPRESSAVG: 141000 -84.5205 -117.672 59.4815 -34.5058 -105.465 2.52842 5.88153 -88.4754 57.4952 TIMING: 141000 CPU: 838.165, 0.00581837/step Wall: 838.165, 0.00581836/step, 0 hours remaining, 245.660156 MB of memory in use. ENERGY: 141000 3852.1942 20081.0266 15054.6737 232.1024 -204996.1144 3002.4945 111.7017 0.0000 50376.4491 -112285.4722 289.5141 -162661.9213 -111930.2609 289.3758 -453.9243 -429.0993 765630.4473 -43.7738 -44.1634 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 141000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 141000 WRITING COORDINATES TO RESTART FILE AT STEP 141000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 141000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 294 TCL: Setting parameter langevinpistontemp to 294 TCL: Running for 600 steps PRESSURE: 141000 -630.059 -104.663 -146.726 -38.4058 -467.004 90.5432 -173.247 -8.30642 -265.929 GPRESSURE: 141000 -651.172 64.4192 -205.166 8.76441 -426.589 129.973 -131.4 -93.4686 -207.946 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 141000 3852.1942 20081.0266 15054.6737 232.1024 -204996.1144 3002.4945 111.7017 0.0000 50375.1475 -112286.7738 289.5067 -162661.9213 -111941.8265 289.5067 -454.3305 -428.5690 765630.4473 -454.3305 -428.5690 PRESSURE: 141040 -60.2896 8.37118 73.1241 36.4357 -324.71 -104.765 56.523 -215.979 -157.665 GPRESSURE: 141040 19.5806 -15.0762 98.5768 -35.4674 -344.097 -54.1597 29.8355 -95.6429 -110.088 PRESSAVG: 141040 79.5513 -129.011 0.488386 -82.7459 -23.6007 36.7318 -26.8779 -71.3762 -56.1525 GPRESSAVG: 141040 81.6367 -130.345 11.3414 -87.5652 -24.3089 35.871 -38.3668 -71.6155 -58.6648 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141040 CPU: 838.974, 0.00577702/step Wall: 838.974, 0.00577702/step, 0.000898648 hours remaining, 245.660156 MB of memory in use. ENERGY: 141040 3918.8622 19955.7824 14994.6606 237.0983 -204778.5550 3008.7908 112.0211 0.0000 50343.8935 -112207.4461 289.3270 -162551.3396 -111862.8522 289.7486 -180.8880 -144.8682 764257.2236 -0.0673 -0.4457 PRESSURE: 141080 183.334 -18.6813 -8.3775 -67.7059 -33.2877 103.62 9.34491 22.2994 431.935 GPRESSURE: 141080 168.958 31.697 -106.288 4.86254 82.8711 159.083 75.2518 -136.657 427.086 PRESSAVG: 141080 -44.2822 -37.6221 -71.633 -51.0425 24.532 57.18 -67.9787 -36.9858 43.5644 GPRESSAVG: 141080 -46.3737 -57.1628 -89.5754 -42.5244 25.7029 65.2834 -50.199 -40.7358 43.7755 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141080 CPU: 839.204, 0.00574799/step Wall: 839.204, 0.00574798/step, 0.000830264 hours remaining, 245.660156 MB of memory in use. ENERGY: 141080 3960.6128 20083.6722 15089.6756 245.3294 -205371.2580 3334.2417 115.4827 0.0000 50381.6946 -112160.5490 289.5443 -162542.2436 -111824.9547 289.9848 193.9935 226.3051 762283.2974 7.9381 7.7016 PRESSURE: 141120 -78.7396 18.228 -78.0525 -74.6768 241.917 -29.8429 -40.7154 -58.7731 268.781 GPRESSURE: 141120 -48.9369 -68.7517 -239.603 -102.743 253.062 3.4153 -30.4868 -15.9691 307.893 PRESSAVG: 141120 -97.6658 61.0998 -81.0855 -7.60751 53.3717 61.8236 -59.047 9.68829 -65.5124 GPRESSAVG: 141120 -95.1868 74.9905 -70.2758 -14.3281 50.5526 50.3138 -71.5129 18.4673 -66.7882 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141120 CPU: 839.433, 0.00571769/step Wall: 839.433, 0.00571768/step, 0.000762358 hours remaining, 245.660156 MB of memory in use. ENERGY: 141120 3775.6060 19963.9682 15050.2766 229.0531 -205153.2232 3123.2778 108.3334 0.0000 50746.0159 -112156.6923 291.6381 -162902.7082 -111800.0350 290.8901 143.9861 170.6729 762775.9855 -36.6022 -37.1408 PRESSURE: 141160 -79.9669 -109.178 -152.145 -188.302 179.562 -250.014 -72.3593 -132.474 242.627 GPRESSURE: 141160 6.80289 -131.73 -170.554 -269.931 156.11 -280.907 -37.7366 -66.3235 243.848 PRESSAVG: 141160 -36.8633 -53.9766 3.52069 -145.377 -1.11005 -125.682 62.2163 -76.7424 -65.0879 GPRESSAVG: 141160 -38.703 -42.6544 5.5681 -153.497 0.0412251 -122.899 57.3317 -79.4357 -63.3427 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141160 CPU: 839.664, 0.00577484/step Wall: 839.664, 0.00577485/step, 0.000705815 hours remaining, 245.660156 MB of memory in use. ENERGY: 141160 3863.7066 20247.3283 15047.6094 232.1855 -205577.3126 3461.4626 114.5736 0.0000 50648.9575 -111961.4891 291.0803 -162610.4466 -111624.4731 290.6679 114.0739 135.5870 762595.8526 -34.3538 -34.0015 PRESSURE: 141200 215.183 239.383 -315.5 172.203 242.051 -279.12 -248.236 -144.209 156.204 GPRESSURE: 141200 274.162 136.945 -305.555 264.349 193.777 -233.993 -255.034 -200.508 249.103 PRESSAVG: 141200 -79.0545 117.841 -156.708 44.2949 54.0757 -136.088 -68.1231 -7.78388 34.1998 GPRESSAVG: 141200 -82.1788 104.627 -165.483 53.0999 56.0689 -141.595 -56.5637 -9.49751 33.928 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141200 CPU: 839.893, 0.00573908/step Wall: 839.893, 0.00573908/step, 0.000637675 hours remaining, 245.660156 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: 141200 3899.4009 19970.0863 15045.4219 232.7168 -205234.1681 3582.8035 125.0691 0.0000 50326.7279 -112051.9417 289.2284 -162378.6696 -111702.5603 290.3092 204.4795 239.0139 763012.1596 3.0737 2.6060 PRESSURE: 141240 -65.8553 68.6081 51.1457 82.0566 69.1105 -243.671 43.9068 -54.8941 171.053 GPRESSURE: 141240 33.398 24.8498 144.747 44.9457 107.904 -315.559 -34.6784 -65.7159 103.294 PRESSAVG: 141240 76.9695 107.852 -65.2165 79.917 -64.015 -251.87 -44.3133 -79.0684 10.798 GPRESSAVG: 141240 82.7755 120.001 -52.8144 66.5291 -67.5835 -250.214 -47.2031 -68.6437 8.78151 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141240 CPU: 840.123, 0.00575087/step Wall: 840.123, 0.00575087/step, 0.000575087 hours remaining, 245.660156 MB of memory in use. ENERGY: 141240 3834.8605 20071.9830 15051.4025 233.7545 -204983.5038 3237.2012 117.5822 0.0000 50410.4014 -112026.3183 289.7093 -162436.7197 -111668.9311 289.7060 58.1027 81.5320 762183.4356 7.9175 7.9912 PRESSURE: 141280 257.92 -86.3314 62.7645 9.86539 -2.78975 -27.3473 52.1668 55.3213 -63.7887 GPRESSURE: 141280 217.233 -56.7245 21.4743 77.2709 139.675 -78.2947 54.6643 63.5614 -82.5977 PRESSAVG: 141280 -37.2253 -95.4133 5.89601 -34.9613 -18.6184 -120.995 -7.013 16.4526 12.7871 GPRESSAVG: 141280 -42.9188 -103.02 -1.33084 -16.4364 -13.5886 -125.903 -6.53778 6.71986 12.2906 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141280 CPU: 840.354, 0.00577635/step Wall: 840.354, 0.00577635/step, 0.000513454 hours remaining, 245.660156 MB of memory in use. ENERGY: 141280 3839.2566 19970.0003 15068.9100 255.9803 -204935.9247 3078.1098 109.8569 0.0000 50574.2149 -112039.5960 290.6507 -162613.8108 -111680.3199 290.4359 63.7805 91.4368 761334.1015 -14.3522 -14.7389 PRESSURE: 141320 -8.77138 63.8461 33.9849 173.725 -94.0821 118.159 90.3349 25.5539 227.021 GPRESSURE: 141320 52.9724 48.0731 4.13024 100.748 -41.7358 75.4168 148.978 -26.048 199.853 PRESSAVG: 141320 46.1457 7.76608 40.4875 115.256 -15.944 -68.7654 50.5303 -78.5189 -35.2563 GPRESSAVG: 141320 49.8449 9.45164 41.3882 107.444 -22.8797 -61.5418 54.4143 -75.2784 -29.6444 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141320 CPU: 840.587, 0.00580653/step Wall: 840.587, 0.00580653/step, 0.000451619 hours remaining, 245.660156 MB of memory in use. ENERGY: 141320 3929.3049 20034.5843 15121.8150 235.7321 -205123.1955 3177.3040 115.2770 0.0000 50573.0011 -111936.1771 290.6437 -162509.1782 -111591.7990 290.2506 41.3893 70.3632 760785.8242 -1.6849 -0.8931 PRESSURE: 141360 359.108 -136.36 -47.6544 -76.5539 -147.038 182.434 37.5948 21.8351 379.425 GPRESSURE: 141360 403.069 -204.808 -2.9604 -6.95647 -123.223 168.437 -29.0452 5.08548 363.438 PRESSAVG: 141360 103.422 -60.178 -67.1435 27.4708 -58.6481 144.757 17.0471 4.79278 21.0419 GPRESSAVG: 141360 98.981 -60.7089 -62.9073 28.1127 -52.8335 142.105 11.4109 -5.43953 18.3294 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141360 CPU: 840.816, 0.00572636/step Wall: 840.816, 0.00572637/step, 0.000381758 hours remaining, 245.660156 MB of memory in use. ENERGY: 141360 3932.2453 20088.5595 15106.5327 227.1865 -204679.7983 2967.1088 108.1353 0.0000 50409.5004 -111840.5297 289.7041 -162250.0302 -111491.2310 290.4183 197.1648 214.4280 762505.3309 21.9384 21.4923 PRESSURE: 141400 61.1949 -92.3588 -116.539 -56.5388 -208.573 -197.843 2.53559 -282.361 58.0604 GPRESSURE: 141400 68.3729 -200.866 -103.354 15.853 -165.325 -162.709 -55.7607 -200.225 101.786 PRESSAVG: 141400 38.8677 -3.31562 -30.9566 40.3123 -14.6468 41.2587 72.2819 -85.8156 19.1949 GPRESSAVG: 141400 44.0372 -11.1819 -33.8083 39.122 -17.5061 40.7338 76.1548 -74.8215 17.3711 TIMING: 141400 CPU: 841.045, 0.00573219/step Wall: 841.045, 0.00573219/step, 0.000318455 hours remaining, 245.660156 MB of memory in use. ENERGY: 141400 3888.8187 20013.2589 15017.4807 248.1530 -205015.6195 3180.7618 116.1468 0.0000 50620.2351 -111930.7646 290.9152 -162550.9996 -111569.3754 290.0706 -29.7726 1.6113 762198.7424 14.4720 14.6341 PRESSURE: 141440 327.941 -18.7509 -47.2466 9.69738 126.023 92.06 80.6402 103.4 6.26281 GPRESSURE: 141440 305.602 -64.5608 -76.1427 11.5035 128.158 -55.7517 77.7438 98.8051 118.067 PRESSAVG: 141440 119.293 1.22429 -98.8876 30.8897 -115.416 -56.2788 24.4675 -94.6359 -38.2752 GPRESSAVG: 141440 116.546 7.4304 -94.7864 41.5368 -118.055 -52.3926 17.328 -106.117 -33.7031 TIMING: 141440 CPU: 841.275, 0.00574266/step Wall: 841.275, 0.00574266/step, 0.00025523 hours remaining, 245.660156 MB of memory in use. ENERGY: 141440 3831.4002 20118.4269 15027.9718 248.3077 -204861.4218 3316.5045 110.4067 0.0000 50470.8610 -111737.5430 290.0567 -162208.4040 -111394.4987 290.6308 153.4091 183.9423 762093.2266 -11.4662 -11.7377 PRESSURE: 141480 78.9025 -212.249 70.515 -179.92 14.4964 -179.758 176.536 -40.1852 -238.401 GPRESSURE: 141480 124.718 -172.541 1.59541 -167.639 39.1907 -138.166 196.154 -81.9175 -216.243 PRESSAVG: 141480 -15.5539 -98.8622 -109.002 -68.6576 13.7932 -149.572 15.2196 -77.5603 37.8822 GPRESSAVG: 141480 -20.773 -97.9215 -112.073 -70.6802 26.3593 -152.983 17.2228 -67.6376 31.0597 TIMING: 141480 CPU: 841.505, 0.00576269/step Wall: 841.505, 0.00576269/step, 0.00019209 hours remaining, 245.660156 MB of memory in use. ENERGY: 141480 3779.9498 20018.5803 15076.2752 239.6723 -204561.9338 2977.6190 114.1797 0.0000 50619.6179 -111736.0395 290.9116 -162355.6574 -111380.6952 290.6754 -48.3340 -17.4448 763359.4036 12.0405 12.2154 PRESSURE: 141520 58.6576 -208.843 -105.865 -166.788 117.54 -260.003 -23.2984 -59.7264 228.156 GPRESSURE: 141520 43.9255 -268.16 -69.9465 -117.417 143.699 -316.94 -33.1893 -205.972 292.199 PRESSAVG: 141520 77.948 -106.457 -99.9014 -69.8273 45.1247 -193.548 -19.0033 -8.6693 1.32784 GPRESSAVG: 141520 85.0737 -105.184 -94.3872 -72.8585 40.9433 -194.639 -22.2948 -2.62847 -1.90113 TIMING: 141520 CPU: 841.735, 0.00573846/step Wall: 841.735, 0.00573845/step, 0.000127521 hours remaining, 245.660156 MB of memory in use. ENERGY: 141520 3820.8163 20055.8382 15110.4908 236.4199 -204958.0359 3359.5015 116.8222 0.0000 50655.6414 -111602.5057 291.1187 -162258.1470 -111257.6406 291.3786 134.7846 159.9411 762623.3906 41.4669 41.3720 PRESSURE: 141560 -122.796 -237.284 61.8039 -234.684 82.3644 -478.006 143.898 -318.871 208.048 GPRESSURE: 141560 12.9924 -211.465 150.178 -192.314 28.54 -387.589 145.889 -132.914 228.045 PRESSAVG: 141560 -75.0251 -23.9866 -67.7841 0.523488 94.6958 -243.302 18.3571 -61.6832 88.8081 GPRESSAVG: 141560 -72.5185 -27.2688 -74.5175 -7.81132 92.0557 -241.763 21.5741 -67.1105 88.7219 TIMING: 141560 CPU: 841.963, 0.00571119/step Wall: 841.963, 0.0057112/step, 6.34577e-05 hours remaining, 245.660156 MB of memory in use. ENERGY: 141560 3886.3084 19963.0656 15024.6704 255.4679 -204690.3132 2985.4879 113.7966 0.0000 50758.3842 -111703.1322 291.7091 -162461.5165 -111349.6977 290.8397 55.8721 89.8590 762672.9239 36.1596 36.0864 PRESSURE: 141600 -3.41105 92.2544 -96.3654 12.8901 156.03 114.802 -83.363 174.172 -112.471 GPRESSURE: 141600 43.5207 189.543 -63.7238 59.7667 140.124 93.8797 -199.299 145.94 -59.6824 PRESSAVG: 141600 -115.839 -46.8958 29.1967 -83.0369 100.854 -76.647 96.5899 32.9976 17.3449 GPRESSAVG: 141600 -120.434 -42.3308 27.4968 -76.0637 99.1221 -78.0002 95.8919 30.2263 24.4343 TIMING: 141600 CPU: 842.19, 0.00568125/step Wall: 842.19, 0.00568125/step, 0 hours remaining, 245.660156 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: 141600 3904.4204 20224.3914 15060.1907 259.6655 -204678.0918 2941.7132 109.3025 0.0000 50452.3476 -111726.0605 289.9503 -162178.4081 -111386.2353 290.8225 13.3827 41.3209 764092.5255 0.7866 1.0407 TCL: Setting parameter langevintemp to 295 TCL: Setting parameter langevinpistontemp to 295 TCL: Running for 600 steps PRESSURE: 141600 -6.05273 92.1386 -94.1948 12.7744 154.744 116.532 -81.1926 175.902 -110.872 GPRESSURE: 141600 43.0679 189.203 -63.7182 59.4273 139.322 93.8944 -199.294 145.955 -59.8711 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 141600 3904.4204 20224.3914 15060.1907 259.6655 -204678.0921 2941.7132 109.3025 0.0000 50451.0588 -111727.3495 289.9429 -162178.4084 -111382.8416 289.9429 12.6062 40.8397 764092.5255 12.6062 40.8397 PRESSURE: 141640 -184.431 -60.2135 12.7994 -150.612 100.334 -285.068 -11.7692 -327.006 -197.586 GPRESSURE: 141640 -226.485 40.87 -43.0378 -29.7807 170.544 -147.487 -113.377 -283.648 -134.283 PRESSAVG: 141640 -197.829 77.1355 -35.0435 -12.0553 87.6137 -48.3924 -59.1559 -44.6066 -53.6472 GPRESSAVG: 141640 -200.42 69.1985 -28.7049 -13.3437 94.0676 -44.3816 -62.3563 -45.3771 -57.8699 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141640 CPU: 842.432, 0.00573009/step Wall: 842.432, 0.00573009/step, 0.000891347 hours remaining, 245.660156 MB of memory in use. ENERGY: 141640 3918.0959 20083.7729 15061.5700 236.2522 -204639.0355 3100.2825 108.0241 0.0000 50454.3987 -111676.6393 289.9621 -162131.0380 -111318.0106 290.6662 -93.8947 -63.4080 764602.1933 -54.6207 -54.7408 PRESSURE: 141680 -62.1311 250.935 51.8738 187.695 193.142 -97.7095 35.4845 -141.54 271.266 GPRESSURE: 141680 4.74961 191.125 1.30864 130.794 213.391 -142.378 44.481 -74.7608 267.917 PRESSAVG: 141680 -135.891 111.232 -69.7336 27.9962 107.131 -49.9205 -92.9138 -82.5597 8.41145 GPRESSAVG: 141680 -133.932 119.521 -77.8469 25.2961 108.186 -50.2451 -86.4378 -97.4087 5.04694 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141680 CPU: 842.66, 0.00569865/step Wall: 842.66, 0.00569865/step, 0.000823138 hours remaining, 245.660156 MB of memory in use. ENERGY: 141680 3879.7623 20083.9490 15001.2286 252.3082 -205199.2670 3338.4886 110.8698 0.0000 50883.9635 -111648.6969 292.4308 -162532.6605 -111293.6364 290.9715 134.0922 162.0194 763973.2840 -6.7825 -6.8995 PRESSURE: 141720 180.612 40.9729 119.4 31.3294 141.273 115.203 115.844 39.1712 166.768 GPRESSURE: 141720 177.141 60.8509 181.801 73.2358 223.31 28.5637 130.555 -25.35 184.817 PRESSAVG: 141720 -134.159 15.472 13.0621 -18.5806 15.3935 45.0862 1.63003 -34.0067 32.1112 GPRESSAVG: 141720 -132.739 13.1769 21.5018 -22.9416 13.1732 40.8474 15.2222 -23.2197 33.0169 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141720 CPU: 842.889, 0.00572603/step Wall: 842.889, 0.00572603/step, 0.000763471 hours remaining, 245.660156 MB of memory in use. ENERGY: 141720 3874.5972 20187.3921 15098.1439 252.5184 -204989.5208 3306.0116 110.9198 0.0000 50630.2727 -111529.6651 290.9729 -162159.9378 -111177.5821 291.1621 162.8842 195.0893 764151.2343 -28.8849 -28.8495 PRESSURE: 141760 -128.358 -44.7506 -31.5405 -29.7692 8.13886 -65.0505 -19.3128 -113.48 91.5918 GPRESSURE: 141760 -85.1293 19.1232 -45.2068 -38.5383 46.6597 -21.68 -69.8978 -95.0299 97.5758 PRESSAVG: 141760 -55.6738 -39.3699 30.5082 -34.1138 87.8749 -42.9973 29.5943 -102.332 7.05196 GPRESSAVG: 141760 -55.0901 -38.1063 24.1212 -26.1266 87.7666 -42.7772 16.7645 -95.9835 7.65843 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141760 CPU: 843.12, 0.00575816/step Wall: 843.12, 0.00575815/step, 0.000703774 hours remaining, 245.660156 MB of memory in use. ENERGY: 141760 3887.1321 19992.2722 15046.6531 245.9845 -204628.2551 3124.7529 118.5647 0.0000 50732.3535 -111480.5420 291.5595 -162212.8955 -111113.1111 291.3311 -9.5424 19.7021 764070.6812 13.0844 13.4450 PRESSURE: 141800 -128.749 48.4884 -64.2632 66.7158 -368.938 125.085 -52.5152 137.663 -312.779 GPRESSURE: 141800 -161.894 -47.5835 -41.7623 -46.8353 -275.206 108.359 -87.7195 111.536 -282.872 PRESSAVG: 141800 -85.545 21.0007 24.5801 35.6553 33.3334 -54.2586 47.1115 -71.9698 -13.0388 GPRESSAVG: 141800 -90.675 18.8965 33.1705 34.7606 30.2308 -43.7343 44.8466 -76.0002 -4.87578 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141800 CPU: 843.349, 0.00572451/step Wall: 843.349, 0.00572451/step, 0.000636057 hours remaining, 245.660156 MB of memory in use. ENERGY: 141800 3893.1231 20108.1525 15047.3081 233.9263 -204630.0052 2989.4032 110.1925 0.0000 50733.0790 -111514.8205 291.5637 -162247.8995 -111163.5237 292.0012 -270.1556 -239.9909 763522.9222 -21.7501 -21.7733 PRESSURE: 141840 -30.8663 -63.9612 23.2596 -18.1712 46.5898 -36.2264 27.7696 -20.3435 71.8914 GPRESSURE: 141840 20.2685 76.2219 98.0205 84.1225 42.3064 30.5125 -53.8374 -143.261 90.0587 PRESSAVG: 141840 153.014 -79.4996 82.8814 -50.7128 -51.7879 -9.15389 90.8672 3.78381 24.3606 GPRESSAVG: 141840 151.949 -73.6798 80.0486 -51.1621 -52.9612 -16.875 77.8331 -0.545475 26.0455 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141840 CPU: 843.578, 0.00574159/step Wall: 843.578, 0.00574159/step, 0.000574159 hours remaining, 245.660156 MB of memory in use. ENERGY: 141840 3951.7462 20108.5820 15025.5094 234.2678 -204706.3905 3012.9169 112.0154 0.0000 50749.4176 -111511.9353 291.6576 -162261.3529 -111159.5093 291.8670 29.2050 50.8779 763036.5772 41.8623 41.6779 PRESSURE: 141880 -166.258 -289.636 263.928 -227.083 146.048 126.976 243.813 63.7835 388.584 GPRESSURE: 141880 -110.092 -309.973 224.235 -308.706 122.848 225.7 185.066 17.9346 440.101 PRESSAVG: 141880 -52.3521 -117.382 48.1367 -63.6322 26.326 1.69279 39.8013 -16.1957 2.91533 GPRESSAVG: 141880 -45.9379 -121.17 47.2662 -68.8618 30.8471 6.09596 58.7271 -11.6894 -7.2871 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141880 CPU: 843.807, 0.00570547/step Wall: 843.807, 0.00570547/step, 0.000507153 hours remaining, 245.660156 MB of memory in use. ENERGY: 141880 3887.3563 20015.4215 15049.7348 231.0044 -205076.1207 3371.5212 109.2051 0.0000 50840.7608 -111571.1167 292.1826 -162411.8775 -111220.9302 291.7358 122.7913 150.9525 762042.2380 -7.7036 -7.4593 PRESSURE: 141920 76.4721 -60.3867 218.679 -9.90728 374.483 -327.401 151.364 -361.581 307.397 GPRESSURE: 141920 213.744 -14.1828 232.718 56.9494 352.995 -330.098 260.038 -300.313 278.337 PRESSAVG: 141920 88.5119 -66.5769 52.6567 -7.28975 -145.746 22.1819 6.81412 -43.0555 21.1055 GPRESSAVG: 141920 89.6115 -64.7765 53.8538 -5.26397 -150.258 24.1332 1.54141 -52.7967 24.5629 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141920 CPU: 844.036, 0.00574699/step Wall: 844.036, 0.00574699/step, 0.000446988 hours remaining, 245.660156 MB of memory in use. ENERGY: 141920 3847.3365 19998.4259 15053.6778 240.8008 -204566.8094 3033.8098 109.2722 0.0000 50700.1079 -111583.3786 291.3742 -162283.4865 -111236.8896 291.5527 252.7840 281.6922 762692.1911 -12.0429 -12.0278 PRESSURE: 141960 79.4373 47.7814 21.5423 93.8231 135.037 8.25051 -42.3204 68.9779 240.252 GPRESSURE: 141960 79.204 103.771 -38.9272 50.7225 164.282 36.2372 -27.0241 -63.7652 294.663 PRESSAVG: 141960 -36.6467 -95.6005 66.1795 -52.5828 -5.97964 83.0706 -2.80167 107.884 -115.71 GPRESSAVG: 141960 -41.8167 -90.6768 65.6372 -62.2745 -2.96682 78.2391 -12.671 124.831 -115.041 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141960 CPU: 844.266, 0.00574612/step Wall: 844.266, 0.00574612/step, 0.000383075 hours remaining, 245.660156 MB of memory in use. ENERGY: 141960 3822.8622 20040.8395 15030.0723 250.2325 -204626.6967 3032.6928 114.4962 0.0000 50874.8608 -111460.6404 292.3785 -162335.5012 -111102.4809 291.5915 151.5752 179.3830 762597.2814 -52.7789 -53.2747 PRESSURE: 142000 -90.4598 -302.009 245.368 -281.57 -79.0872 -435.419 238.966 -312.79 -92.2942 GPRESSURE: 142000 42.3926 -290.384 274.256 -231.599 -194.446 -475.288 209.514 -224.924 -35.2089 PRESSAVG: 142000 83.8434 -98.9126 -1.42019 -63.5526 -18.1628 -55.628 -27.7145 28.0066 27.7817 GPRESSAVG: 142000 83.7172 -103.533 -2.38131 -53.1113 -17.462 -60.1673 -20.0907 30.0212 26.6179 TIMING: 142000 CPU: 844.499, 0.00581715/step Wall: 844.499, 0.00581714/step, 0.000323175 hours remaining, 245.660156 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: 142000 3875.9157 20157.6180 15038.2171 251.4426 -204586.7193 3043.8502 121.0882 0.0000 50694.9690 -111403.6186 291.3447 -162098.5876 -111053.3210 291.6203 -87.2804 -62.4208 762901.6912 31.1541 30.9577 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 142000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 142000 WRITING COORDINATES TO RESTART FILE AT STEP 142000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 142000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 142040 -107.8 -82.7343 -121.923 -60.1772 142.71 99.548 -109.064 264.274 393.501 GPRESSURE: 142040 -42.6643 -60.6959 -200.441 -32.2044 176.178 100.189 -26.9846 248.855 389.601 PRESSAVG: 142040 60.9567 -58.9917 47.6323 -43.7927 118.513 -158.975 43.3583 -5.81325 56.0321 GPRESSAVG: 142040 61.1168 -65.5451 49.3073 -42.1317 117.643 -155.255 44.4466 -21.0046 56.6001 TIMING: 142040 CPU: 844.749, 0.00624291/step Wall: 844.749, 0.0062429/step, 0.000277462 hours remaining, 245.660156 MB of memory in use. ENERGY: 142040 3882.9720 19953.7554 15119.6556 239.3596 -204617.3180 2849.2964 111.1655 0.0000 51100.3508 -111360.7627 293.6744 -162461.1135 -110991.4755 291.8571 142.8039 174.3714 761923.4053 78.5004 78.4534 PRESSURE: 142080 104.903 73.5306 -12.3133 132.225 142.863 -297.576 -25.4073 -162.565 300.39 GPRESSURE: 142080 170.951 39.5162 -46.0733 216.23 195.715 -286.469 -62.9346 -169.478 260.788 PRESSAVG: 142080 -46.1097 21.7019 -68.9923 63.5065 -34.7687 -200.547 -58.7027 -46.3465 22.6163 GPRESSAVG: 142080 -44.5571 18.9022 -70.594 67.5245 -33.9945 -202 -61.824 -36.4699 21.268 TIMING: 142080 CPU: 844.98, 0.00578546/step Wall: 844.98, 0.00578546/step, 0.000192849 hours remaining, 245.660156 MB of memory in use. ENERGY: 142080 3895.0634 20109.8656 15087.0349 235.1417 -204749.7933 3088.6907 109.3771 0.0000 50874.8363 -111349.7836 292.3784 -162224.6199 -111003.8604 292.0887 182.7185 209.1515 761754.6468 -19.4207 -19.0945 PRESSURE: 142120 117.756 -50.7339 138.665 12.0294 24.1904 86.1651 102.865 122.037 -185.553 GPRESSURE: 142120 112.553 -42.4068 94.6048 -5.17061 66.6432 50.8953 200.997 157.337 -121.714 PRESSAVG: 142120 41.431 -100.958 89.5964 -30.656 -10.2012 27.7705 55.7 113.884 -11.94 GPRESSAVG: 142120 42.3597 -91.2466 90.1315 -39.4974 -11.7569 29.7643 58.076 117.538 -13.9068 TIMING: 142120 CPU: 845.211, 0.0057836/step Wall: 845.211, 0.00578361/step, 0.000128525 hours remaining, 245.660156 MB of memory in use. ENERGY: 142120 3967.0691 20135.0184 15054.7601 255.8094 -204558.8458 2997.3174 109.5838 0.0000 50788.0013 -111251.2864 291.8793 -162039.2877 -110915.8978 291.7916 -14.5354 19.1606 761774.8359 6.4299 5.5653 PRESSURE: 142160 -52.5482 111.689 327.011 95.0203 -8.29475 -190.275 307.394 -203.037 -209.342 GPRESSURE: 142160 -5.4783 45.9967 297.119 163.596 70.7329 -182.085 139.903 -217.07 -260.192 PRESSAVG: 142160 37.8521 -7.55759 49.1593 14.358 33.7088 -26.1688 27.2315 -15.4778 -16.4364 GPRESSAVG: 142160 30.9749 -10.3767 50.7703 17.9094 36.522 -30.4357 32.0852 -28.5231 -11.9195 TIMING: 142160 CPU: 845.441, 0.00574466/step Wall: 845.441, 0.00574465/step, 6.38295e-05 hours remaining, 245.660156 MB of memory in use. ENERGY: 142160 3874.3363 20060.6616 15021.7842 242.6937 -204279.9032 2884.0014 110.5894 0.0000 50750.4471 -111335.3895 291.6635 -162085.8366 -110995.1030 292.5445 -90.0616 -64.9790 762839.7616 18.3748 18.5258 PRESSURE: 142200 57.965 -77.0285 -143.421 -175.343 -138.647 8.05815 -170.511 5.74105 -151.435 GPRESSURE: 142200 83.2545 -1.27208 -142.865 -155.229 -164.903 -41.6431 -40.5412 81.0774 -69.5426 PRESSAVG: 142200 28.0341 0.65424 15.0378 -67.7738 15.1149 -68.9379 -8.09689 -90.6503 -56.7284 GPRESSAVG: 142200 33.3332 -4.26576 12.5939 -61.9977 9.34777 -70.9773 -7.56407 -77.2856 -57.2254 TIMING: 142200 CPU: 845.669, 0.00569078/step Wall: 845.669, 0.00569079/step, 0 hours remaining, 245.660156 MB of memory in use. ENERGY: 142200 3862.0023 20062.3879 15099.5565 262.1771 -204506.6724 3071.2676 111.9930 0.0000 50664.6631 -111372.6251 291.1705 -162037.2882 -111025.5764 291.9846 -77.3725 -50.3969 762337.7445 -4.5265 -4.8481 TCL: Setting parameter langevintemp to 296 TCL: Setting parameter langevinpistontemp to 296 TCL: Running for 600 steps PRESSURE: 142200 56.3232 -72.7561 -142.791 -171.071 -136.237 4.5009 -169.881 2.18403 -153.074 GPRESSURE: 142200 82.5754 -1.56467 -142.751 -155.522 -165.101 -41.7731 -40.4272 80.9477 -69.3174 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 142200 3862.0023 20062.3879 15099.5565 262.1771 -204506.6734 3071.2677 111.9930 0.0000 50663.3726 -111373.9164 291.1631 -162037.2891 -111023.0257 291.1631 -77.6625 -50.6144 762337.7445 -77.6625 -50.6144 PRESSURE: 142240 97.0594 56.8085 179.553 16.2775 -387.456 59.4469 142.536 61.0976 -503.88 GPRESSURE: 142240 36.0539 -91.9072 153.854 53.7768 -306.925 20.9578 84.5344 89.3721 -432.745 PRESSAVG: 142240 71.5804 60.4697 30.9149 -11.6387 -185.053 -12.9333 -3.47755 -12.8085 4.26829 GPRESSAVG: 142240 69.3061 65.528 37.0287 -15.0525 -186.162 -7.63123 -6.70824 -16.4695 7.90969 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 142240 CPU: 845.911, 0.00574136/step Wall: 845.911, 0.00574136/step, 0.0008931 hours remaining, 245.660156 MB of memory in use. ENERGY: 142240 3896.8151 20105.0732 15085.9577 242.5658 -204262.8849 2896.8260 114.2164 0.0000 50692.7031 -111228.7276 291.3317 -161921.4307 -110871.8986 291.8419 -264.7586 -234.5389 763176.8886 -36.4015 -36.3154 PRESSURE: 142280 -216.623 -131.011 -301.464 -86.9789 -10.8063 -146.764 -362.814 -116.507 -178.007 GPRESSURE: 142280 -151.777 -127.364 -314.079 -86.3306 -91.4813 -139.124 -241.614 -97.6699 -87.7798 PRESSAVG: 142280 23.1935 -57.0473 17.5973 -49.0967 -12.5111 -60.7961 -27.0357 -48.1212 26.0516 GPRESSAVG: 142280 26.677 -70.4214 19.0155 -45.9893 -11.9309 -63.3965 -33.05 -54.5196 21.2731 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 142280 CPU: 846.137, 0.00565329/step Wall: 846.137, 0.00565329/step, 0.000816586 hours remaining, 245.660156 MB of memory in use. ENERGY: 142280 3981.1415 20032.5173 15058.7683 261.6766 -204116.5935 2785.8221 117.5024 0.0000 50711.6289 -111167.5364 291.4404 -161879.1653 -110813.3686 292.1439 -135.1453 -110.3462 762196.8042 12.2447 12.0064 PRESSURE: 142320 -196.85 -30.4605 309.296 40.1942 -131.378 -55.4527 227.755 -10.7021 -280.217 GPRESSURE: 142320 -94.4211 -106.403 276.435 140.151 -132.191 -126.243 51.0191 149.556 -284.732 PRESSAVG: 142320 -50.1393 -131.47 108.863 -74.6325 31.9066 -53.7769 30.6055 -29.2659 -25.7472 GPRESSAVG: 142320 -50.8244 -129.519 98.9975 -75.3924 37.8405 -49.7629 35.7907 -27.7083 -30.5745 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 142320 CPU: 846.365, 0.00570211/step Wall: 846.365, 0.00570211/step, 0.000760281 hours remaining, 245.660156 MB of memory in use. ENERGY: 142320 3958.5229 20112.3094 15132.7961 219.4798 -203906.2669 2605.9087 112.6375 0.0000 50616.8023 -111147.8102 290.8955 -161764.6126 -110802.7879 292.1698 -202.8153 -170.4478 762917.9550 -14.6600 -14.5195 PRESSURE: 142360 -138.472 -174.65 -62.037 -125.246 -25.1683 -230.471 -64.1848 -176.415 479.367 GPRESSURE: 142360 -114.605 -104.887 -55.0909 -96.6604 14.4406 -263.677 2.89493 -75.4251 479.796 PRESSAVG: 142360 -10.6753 -103.605 49.2467 -39.377 50.4384 -7.19628 10.9254 56.7218 -22.1689 GPRESSAVG: 142360 -7.87174 -96.7112 41.346 -34.8043 47.4161 -5.17341 18.912 46.8981 -22.2574 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 142360 CPU: 846.595, 0.00573454/step Wall: 846.595, 0.00573454/step, 0.000700889 hours remaining, 245.660156 MB of memory in use. ENERGY: 142360 3896.0627 20073.6331 15111.2304 234.6347 -204448.7038 2756.0650 116.0393 0.0000 51073.2742 -111187.7644 293.5188 -162261.0385 -110830.8811 292.6785 105.2420 126.5439 761703.1037 5.8647 5.7623 PRESSURE: 142400 218.619 29.2564 207.633 41.991 -142.167 37.4755 225.534 82.4033 56.9925 GPRESSURE: 142400 214.916 22.3878 135.752 93.8789 -33.7729 5.76601 333.907 72.0664 32.5956 PRESSAVG: 142400 17.2456 1.01408 95.032 34.105 -30.2511 -51.5736 106.281 -5.19295 40.2956 GPRESSAVG: 142400 12.1649 7.66182 99.7543 23.9925 -30.0306 -54.2624 105.478 4.6494 44.5391 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 142400 CPU: 846.825, 0.00574798/step Wall: 846.825, 0.00574798/step, 0.000638665 hours remaining, 245.660156 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: 142400 3908.6563 19979.0125 15124.9975 228.5996 -204321.8201 3025.2721 117.0126 0.0000 50716.5368 -111221.7327 291.4686 -161938.2695 -110867.4822 292.2808 44.4816 71.2462 762493.7548 9.0967 8.8911 PRESSURE: 142440 -2.24955 129.282 -171.522 108.861 -195.809 -177.656 -195.941 -140.652 -20.5504 GPRESSURE: 142440 -38.7081 145.041 -102.033 84.5368 -117.311 -169.384 -230.963 -65.8114 15.7462 PRESSAVG: 142440 -74.193 24.0202 63.5281 16.3202 67.0375 -62.9426 65.9647 -36.8933 35.2072 GPRESSAVG: 142440 -74.77 13.9949 73.6593 22.9003 69.2769 -72.702 61.6497 -32.1439 31.9528 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 142440 CPU: 847.053, 0.00571255/step Wall: 847.053, 0.00571255/step, 0.000571255 hours remaining, 245.660156 MB of memory in use. ENERGY: 142440 3956.7702 19942.4763 15052.8016 258.4104 -204600.1792 3064.6402 113.1442 0.0000 50949.8146 -111262.1218 292.8093 -162211.9364 -110905.6590 291.6356 -72.8696 -46.7576 762125.0129 9.3506 8.8199 PRESSURE: 142480 -279.318 231.686 -207.883 233.939 -287.379 224.627 -199.641 235.598 -3.44809 GPRESSURE: 142480 -246.512 196.775 -139.049 169.175 -295.484 303.123 -173.972 179.96 65.5076 PRESSAVG: 142480 6.73249 68.8889 -19.9185 60.5 -22.0395 6.54198 -39.5343 48.7216 57.1749 GPRESSAVG: 142480 9.41534 69.5223 -23.4415 48.922 -25.1111 22.6167 -41.7536 47.9328 58.0949 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 142480 CPU: 847.28, 0.0056757/step Wall: 847.28, 0.00567571/step, 0.000504508 hours remaining, 245.660156 MB of memory in use. ENERGY: 142480 3873.5237 20163.1556 15069.7049 262.2186 -204643.3753 3009.4689 113.7824 0.0000 51012.6509 -111138.8704 293.1704 -162151.5212 -110790.3592 293.0460 -190.0484 -158.8297 762661.3129 13.9560 14.1330 PRESSURE: 142520 -197.174 -325.791 -106.968 -317.731 -310.565 12.5236 8.58667 -33.9993 -70.8518 GPRESSURE: 142520 -174.597 -234.764 -129.039 -263.378 -228.407 -39.6715 -29.4198 -99.4267 -94.1287 PRESSAVG: 142520 3.85298 -21.5334 -12.4701 -16.1881 4.22965 33.7004 53.6751 15.5682 30.5158 GPRESSAVG: 142520 -3.13633 -15.803 -7.28299 -13.2699 6.16062 26.4487 50.0443 12.7814 34.5404 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 142520 CPU: 847.511, 0.00575739/step Wall: 847.511, 0.00575738/step, 0.000447797 hours remaining, 245.660156 MB of memory in use. ENERGY: 142520 3920.2304 20112.9067 15085.9690 239.7058 -204398.6592 2803.0252 117.9177 0.0000 50987.2691 -111131.6353 293.0245 -162118.9044 -110772.8548 292.6911 -192.8638 -165.7108 762669.6312 12.8661 12.5216 PRESSURE: 142560 68.7648 -15.9351 -273.229 -10.4378 -1.58788 178.268 -143.89 84.9567 -255.147 GPRESSURE: 142560 151.896 -46.2075 -222.814 -27.496 -24.4877 239.846 -56.7556 18.9656 -213.55 PRESSAVG: 142560 33.6158 -81.6601 -128.976 -76.5791 -42.7043 99.8762 -0.264044 23.059 -0.084698 GPRESSAVG: 142560 36.6123 -96.2696 -135.027 -59.8584 -43.8203 101.995 1.99539 25.4076 -2.57402 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 142560 CPU: 847.743, 0.00580074/step Wall: 847.743, 0.00580073/step, 0.000386716 hours remaining, 245.660156 MB of memory in use. ENERGY: 142560 3952.4025 20087.9365 15134.7407 222.3377 -204691.1475 3169.6368 118.0522 0.0000 50813.3795 -111192.6616 292.0252 -162006.0411 -110841.9433 292.4876 -62.6566 -28.7138 762066.7618 -3.0577 -3.2607 PRESSURE: 142600 -27.4226 54.4062 -88.0627 47.4217 50.0795 246.657 -35.4737 158.005 47.0794 GPRESSURE: 142600 -43.3643 138.606 -98.3264 -52.2185 124.518 180.499 90.0515 181.885 62.8337 PRESSAVG: 142600 9.73304 44.5393 -79.4848 39.9645 116.989 156.946 24.6058 61.7717 11.097 GPRESSAVG: 142600 14.2729 56.2562 -80.592 32.2884 117.048 165.923 32.2637 60.3043 8.7789 TIMING: 142600 CPU: 847.973, 0.00577068/step Wall: 847.973, 0.00577069/step, 0.000320594 hours remaining, 245.660156 MB of memory in use. ENERGY: 142600 3810.4769 20185.4511 15106.5264 249.5688 -204670.1904 3069.8748 113.5653 0.0000 51020.7844 -111113.9427 293.2171 -162134.7272 -110760.2661 292.9064 23.2454 47.9959 763280.7295 45.9396 46.6999 PRESSURE: 142640 196.582 100.94 -47.8066 92.0609 -60.8898 20.2936 -7.69074 -109.749 176.771 GPRESSURE: 142640 236.808 262.038 -24.0035 130.652 7.91619 48.1347 -77.502 -143.2 162.94 PRESSAVG: 142640 -38.8455 31.3848 -84.1789 24.6984 -100.623 205.145 -35.1345 90.2776 -69.1757 GPRESSAVG: 142640 -44.186 35.5702 -78.6713 17.9951 -96.5175 196.709 -38.1754 81.0771 -69.8679 TIMING: 142640 CPU: 848.203, 0.00575224/step Wall: 848.203, 0.00575224/step, 0.000255655 hours remaining, 245.660156 MB of memory in use. ENERGY: 142640 3884.9602 19970.2520 15085.7986 242.8998 -203892.8237 2714.8547 112.2560 0.0000 50909.5361 -110972.2662 292.5778 -161881.8024 -110620.0839 292.1056 104.1546 135.8880 763795.3750 -69.5480 -70.1905 PRESSURE: 142680 215.378 122.688 39.5276 130.869 -124.18 299.587 -44.6419 170.052 -45.3215 GPRESSURE: 142680 214.309 -11.8086 21.9622 -19.8545 -88.1946 167.327 -185.127 64.0564 13.6684 PRESSAVG: 142680 -17.8001 20.0361 38.9614 9.91914 39.1479 129.37 12.5829 -3.14444 -37.6648 GPRESSAVG: 142680 -11.1442 24.1748 40.9112 11.7518 30.1738 131.966 8.86968 13.1066 -34.2258 TIMING: 142680 CPU: 848.434, 0.00577234/step Wall: 848.434, 0.00577234/step, 0.000192411 hours remaining, 245.660156 MB of memory in use. ENERGY: 142680 3869.0588 20116.5676 15110.0051 237.6024 -204410.2229 3170.8678 119.1781 0.0000 50893.3113 -110893.6318 292.4846 -161786.9431 -110545.3908 292.8982 15.2923 46.5943 763163.6560 -5.4390 -5.0654 PRESSURE: 142720 -16.5394 -58.5957 -184.928 -28.0937 -110.201 186.996 -310.441 126.113 304.222 GPRESSURE: 142720 -4.88057 -40.4257 -127.813 100.712 -81.6103 201.058 -116.853 138.065 321.113 PRESSAVG: 142720 -1.36905 -9.57268 3.55687 12.3058 -15.1584 93.5744 -113.496 0.344978 36.8483 GPRESSAVG: 142720 -11.9728 -12.2992 1.88565 6.84769 -8.72777 91.1848 -111.672 -5.28724 38.4196 TIMING: 142720 CPU: 848.665, 0.00575633/step Wall: 848.665, 0.00575632/step, 0.000127918 hours remaining, 245.660156 MB of memory in use. ENERGY: 142720 3895.2559 20042.6879 15052.1816 263.3352 -204485.4529 3054.8794 120.8476 0.0000 51041.5089 -111014.7563 293.3363 -162056.2652 -110655.1641 292.3771 59.1605 78.2075 763621.7284 6.7736 5.9063 PRESSURE: 142760 -176.336 -61.6151 360.558 -74.5478 14.9467 36.186 322.143 -15.0231 186.866 GPRESSURE: 142760 -38.7427 -40.981 378.455 -188.395 57.3315 83.3217 294.602 -92.9216 113.9 PRESSAVG: 142760 -70.833 -36.3387 38.5062 -15.3133 -1.55539 195.461 -53.683 148.136 19.0912 GPRESSAVG: 142760 -65.3513 -34.3946 47.1071 -13.3203 -0.508888 194.377 -59.7854 147.231 15.0988 TIMING: 142760 CPU: 848.895, 0.00576904/step Wall: 848.895, 0.00576904/step, 6.41005e-05 hours remaining, 245.660156 MB of memory in use. ENERGY: 142760 3887.2937 19927.8525 15066.6642 260.2962 -203937.3482 2854.9761 112.0222 0.0000 50768.5359 -111059.7075 291.7675 -161828.2434 -110713.0965 292.4654 8.4924 44.1630 764812.9929 -17.7657 -16.9205 PRESSURE: 142800 -192.24 -0.618002 -478.968 -60.0139 -15.0747 126.581 -469.289 165.868 -56.6043 GPRESSURE: 142800 -201.83 31.0152 -420.296 14.6857 13.3528 101.897 -431.393 158.442 -16.9589 PRESSAVG: 142800 65.3037 45.5544 -16.7012 -1.36314 18.533 -16.9504 -22.3045 -18.9784 47.4894 GPRESSAVG: 142800 64.3168 40.1483 -27.448 4.15078 14.0475 -12.6692 -3.10994 -16.7193 51.1169 TIMING: 142800 CPU: 849.125, 0.00575268/step Wall: 849.125, 0.00575268/step, 0 hours remaining, 245.660156 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: 142800 3874.2107 20123.9636 15114.4507 219.8333 -204185.5903 2910.7989 113.9368 0.0000 50931.1049 -110897.2914 292.7018 -161828.3963 -110547.0641 292.4726 -87.9729 -68.4787 765824.4098 43.7754 43.1604 TCL: Setting parameter langevintemp to 297 TCL: Setting parameter langevinpistontemp to 297 TCL: Running for 600 steps PRESSURE: 142800 -194.228 -1.0255 -480.916 -60.4212 -14.8203 126.265 -471.238 165.552 -56.1949 GPRESSURE: 142800 -202.246 31.0675 -420.233 14.7381 13.7365 101.906 -431.33 158.45 -17.3269 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 142800 3874.2107 20123.9636 15114.4507 219.8333 -204185.5904 2910.7989 113.9368 0.0000 50929.8124 -110898.5839 292.6943 -161828.3963 -110546.3952 292.6943 -88.4145 -68.6122 765824.4098 -88.4145 -68.6122 PRESSURE: 142840 -196.588 207.234 47.182 192.313 -170.37 -56.2988 132.684 10.6398 -137.012 GPRESSURE: 142840 -111.085 239.666 24.0309 45.1003 -183.302 -112.719 96.486 -44.1167 -105.206 PRESSAVG: 142840 -147.042 128.676 -115.635 91.5548 79.7767 -34.0493 -65.172 20.238 -43.1752 GPRESSAVG: 142840 -145.52 124.327 -123.326 92.6572 82.6723 -43.4898 -76.0233 17.0095 -47.5674 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 142840 CPU: 849.368, 0.00575549/step Wall: 849.368, 0.00575548/step, 0.000895297 hours remaining, 245.660156 MB of memory in use. ENERGY: 142840 3896.5640 20103.1566 15042.7560 226.3291 -203996.4792 2804.4200 111.4705 0.0000 50926.6462 -110885.1368 292.6761 -161811.7830 -110528.4280 292.6108 -167.9901 -133.1975 764740.9740 -36.8134 -36.8052 PRESSURE: 142880 -104.461 6.51625 -256.079 40.645 272.993 -68.0889 -128.939 -3.58083 -367.037 GPRESSURE: 142880 -110.626 29.6669 -220.353 46.012 239.586 -137.851 -40.1269 56.647 -264.414 PRESSAVG: 142880 27.457 44.4409 -70.0256 52.3919 -36.8386 -97.6164 31.8415 -13.1898 20.0944 GPRESSAVG: 142880 28.622 52.1709 -56.0999 53.6658 -41.0267 -93.9935 29.7761 -13.7485 22.4352 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 142880 CPU: 849.599, 0.00576832/step Wall: 849.599, 0.00576832/step, 0.000833202 hours remaining, 245.660156 MB of memory in use. ENERGY: 142880 3909.6753 20052.8441 15081.1033 231.5831 -204005.1121 2886.6209 118.6606 0.0000 50886.1319 -110838.4929 292.4433 -161724.6248 -110493.8180 292.6926 -66.1683 -45.1514 764123.1654 3.5709 3.3435 PRESSURE: 142920 103.357 -8.46491 5.28404 60.8197 136.274 209.394 159.309 210.168 48.0555 GPRESSURE: 142920 132.182 74.8219 -15.3379 16.2267 146.585 169.732 180.337 185.457 101.754 PRESSAVG: 142920 -79.9812 0.181133 -42.1785 58.9794 95.0596 18.4085 99.4356 43.8654 -15.8327 GPRESSAVG: 142920 -83.698 4.52449 -46.6569 44.4321 99.7979 21.8688 104.016 46.0726 -15.3324 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 142920 CPU: 849.83, 0.00576331/step Wall: 849.83, 0.0057633/step, 0.000768441 hours remaining, 245.660156 MB of memory in use. ENERGY: 142920 3932.4246 20037.3233 15085.4121 245.3962 -204581.4796 3320.0023 109.8510 0.0000 51047.6249 -110803.4452 293.3714 -161851.0701 -110456.2615 292.5239 95.8955 126.8404 763001.6082 -0.2514 0.2559 PRESSURE: 142960 125.538 -65.0491 -213.552 1.53332 106.1 57.087 -114.161 71.8141 18.0748 GPRESSURE: 142960 137.516 -88.4371 -305.034 -1.90299 130.72 62.6774 56.8616 128.317 63.0855 PRESSAVG: 142960 -51.3137 -70.9686 -57.0961 -1.5696 111.845 43.841 75.2562 32.7883 -47.9809 GPRESSAVG: 142960 -49.4728 -82.6348 -56.227 13.8795 108.652 43.8754 76.8828 28.6308 -46.4807 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 142960 CPU: 850.058, 0.00571722/step Wall: 850.058, 0.00571722/step, 0.000698771 hours remaining, 245.660156 MB of memory in use. ENERGY: 142960 3908.4898 20161.9035 15024.2611 224.5518 -204209.1386 3165.8881 109.6716 0.0000 50890.8994 -110723.4734 292.4707 -161614.3728 -110379.8008 293.1123 83.2377 110.4404 763755.4951 4.1836 4.2328 PRESSURE: 143000 212.751 -61.5882 -78.9482 19.9477 139.688 63.3462 -26.6439 92.7292 -101.447 GPRESSURE: 143000 228.629 -41.9333 -151.768 138.092 167.968 110.827 28.8752 40.2078 -76.6966 PRESSAVG: 143000 -39.6198 -62.4121 -86.9099 11.1677 -109.633 -11.9007 -22.0322 8.73367 -25.1691 GPRESSAVG: 143000 -44.2872 -58.7212 -95.457 9.69989 -108.026 -12.5532 -33.2068 25.1169 -23.2229 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 143000 CPU: 850.288, 0.00574997/step Wall: 850.288, 0.00574997/step, 0.000638885 hours remaining, 245.660156 MB of memory in use. ENERGY: 143000 3908.4874 20144.0553 15126.6198 255.1448 -204009.2628 2949.0044 120.5666 0.0000 50692.8206 -110812.5639 291.3323 -161505.3845 -110452.6963 292.9157 83.6638 106.6335 763961.1769 -58.1407 -58.5120 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 143000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 143000 WRITING COORDINATES TO RESTART FILE AT STEP 143000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 143000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 143040 -149.222 -108.078 -18.7947 -40.2453 28.7528 -32.9357 -7.39178 13.9983 -110.295 GPRESSURE: 143040 -110.713 -216.987 129.106 -125.806 -35.1602 -75.9431 -26.0288 127.221 -9.77278 PRESSAVG: 143040 54.1205 -138.644 23.2548 -60.3034 13.1007 84.9743 54.9662 131.114 -36.5334 GPRESSAVG: 143040 61.2248 -144.657 29.657 -65.2625 11.9673 91.0104 59.102 116.933 -40.9913 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 143040 CPU: 850.588, 0.00749268/step Wall: 850.588, 0.00749268/step, 0.000749268 hours remaining, 245.660156 MB of memory in use. ENERGY: 143040 3931.1750 20287.2812 15078.1508 264.2649 -204253.5368 2913.1219 112.2711 0.0000 50864.6720 -110802.5999 292.3200 -161667.2719 -110460.3783 292.9784 -76.9213 -51.8819 763229.1117 10.2293 10.7336 PRESSURE: 143080 -14.9371 -105.739 -137.196 -60.0205 31.2801 -268.453 -115.085 -189.935 -93.864 GPRESSURE: 143080 -56.4392 -48.9029 -25.1827 -16.0193 88.9122 -304.661 -189.758 -170.343 -28.5797 PRESSAVG: 143080 26.1928 -147.469 -39.4106 -96.2323 43.8098 -53.9976 -19.9029 9.61745 54.2225 GPRESSAVG: 143080 26.3472 -138.657 -39.5106 -99.9438 44.3429 -63.3715 -13.0967 11.4031 55.5983 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 143080 CPU: 850.817, 0.00571986/step Wall: 850.817, 0.00571986/step, 0.000508432 hours remaining, 245.660156 MB of memory in use. ENERGY: 143080 3980.1567 20102.8527 15093.2120 250.7262 -204189.8388 3016.3820 120.9026 0.0000 50942.9981 -110682.6085 292.7701 -161625.6066 -110326.6850 292.7048 -25.8403 1.2978 763311.7970 41.4083 42.0962 PRESSURE: 143120 29.629 -91.8512 108.373 -72.9495 -289.357 93.1436 130.584 67.2513 -410.295 GPRESSURE: 143120 12.6587 -36.7423 117.528 -134.974 -286.866 117.861 87.8839 163.609 -295.857 PRESSAVG: 143120 -151.03 -26.6049 26.3549 3.35924 48.8464 -30.6845 49.1958 2.62511 68.7681 GPRESSAVG: 143120 -156.321 -20.1376 19.3804 9.42959 50.2022 -26.1783 41.4498 -8.30752 73.1913 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 143120 CPU: 851.047, 0.00575184/step Wall: 851.047, 0.00575184/step, 0.000447365 hours remaining, 245.660156 MB of memory in use. ENERGY: 143120 3899.3057 20163.3474 15094.7225 249.0556 -203891.8608 2774.6761 120.4840 0.0000 50899.8411 -110690.4284 292.5221 -161590.2695 -110342.1699 292.8516 -223.3411 -190.0214 765269.4218 -11.1383 -10.9759 PRESSURE: 143160 96.3447 -170.961 151.345 -99.7861 -96.6898 -50.4516 139.69 -121.491 -25.041 GPRESSURE: 143160 111.993 -205.063 72.7963 -34.909 -76.1114 -19.1376 42.5059 -61.4088 3.90818 PRESSAVG: 143160 -26.0534 -77.788 1.78048 -43.3034 0.537792 -112.805 -2.21271 -176.228 -59.5038 GPRESSAVG: 143160 -19.9148 -91.7331 6.23119 -43.0253 0.455123 -109.991 2.81716 -166.148 -66.2469 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 143160 CPU: 851.275, 0.0056944/step Wall: 851.275, 0.0056944/step, 0.000379627 hours remaining, 245.660156 MB of memory in use. ENERGY: 143160 3864.2698 20226.2650 15021.7371 229.4827 -203983.4982 2819.9578 118.9903 0.0000 51064.0212 -110638.7742 293.4656 -161702.7955 -110284.8139 292.9551 -8.4620 13.2633 764303.7424 -28.3398 -28.5689 PRESSURE: 143200 333.373 68.7534 -119.598 195.977 14.0118 12.3873 -147.174 -41.6113 6.26258 GPRESSURE: 143200 358.433 91.9718 -64.3542 106.526 17.8274 75.7333 -43.4358 39.7154 76.7172 PRESSAVG: 143200 10.1392 -37.3442 64.2486 64.6289 6.12653 25.1867 50.348 -43.9937 -93.1665 GPRESSAVG: 143200 4.667 -33.3922 73.9835 66.8902 10.2043 23.045 47.3301 -48.8347 -90.7535 TIMING: 143200 CPU: 851.507, 0.00580208/step Wall: 851.507, 0.00580209/step, 0.000322338 hours remaining, 245.660156 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: 143200 3899.4134 20052.6694 15045.6171 250.1827 -204166.8677 3059.4113 118.9492 0.0000 51106.4076 -110634.2169 293.7092 -161740.6245 -110274.2693 293.1040 117.8826 150.9926 762437.6850 -25.6336 -25.2941 PRESSURE: 143240 208.933 -34.9146 23.675 70.7289 261.376 -107.794 60.3471 -105.857 -94.3453 GPRESSURE: 143240 266.719 -124.077 -59.8588 52.5131 205.94 -71.124 38.4787 -139.523 -29.0361 PRESSAVG: 143240 36.0406 -94.6343 38.6134 30.5787 -96.2311 -86.8191 41.4369 -103.698 -17.5668 GPRESSAVG: 143240 36.4709 -86.0519 29.2261 18.0814 -102.937 -75.226 47.8884 -106.629 -12.782 TIMING: 143240 CPU: 851.738, 0.00577937/step Wall: 851.738, 0.00577937/step, 0.000256861 hours remaining, 245.660156 MB of memory in use. ENERGY: 143240 3854.3652 20092.4546 15099.5115 251.2091 -203731.9789 2847.3282 112.9948 0.0000 50894.2643 -110579.8511 292.4900 -161474.1154 -110226.7712 292.8444 125.3210 147.8744 762941.7549 -25.9191 -26.4161 PRESSURE: 143280 -212.537 -155.299 69.4697 -95.1664 -72.3369 60.181 110.381 123.8 -309.401 GPRESSURE: 143280 -189.254 -145.988 49.9222 -35.2135 -41.0295 -23.7348 103.056 57.2013 -256.004 PRESSAVG: 143280 -34.6615 -62.3771 -11.0595 16.9625 -62.7308 -156.859 30.0693 -133.427 0.753205 GPRESSAVG: 143280 -33.9805 -57.0121 -12.7092 18.2443 -55.9696 -176.499 27.9775 -133.373 -5.64749 TIMING: 143280 CPU: 851.967, 0.00571467/step Wall: 851.967, 0.00571467/step, 0.000190489 hours remaining, 245.660156 MB of memory in use. ENERGY: 143280 3929.5196 20131.8883 15039.8805 250.9660 -204186.4541 3101.4260 113.6452 0.0000 51141.4155 -110477.7130 293.9104 -161619.1286 -110119.7412 293.4813 -198.0916 -162.0959 763653.1123 -32.2130 -31.8659 PRESSURE: 143320 -69.3713 20.4019 -76.1421 52.1313 208.596 -84.1694 -74.8542 22.7555 198.469 GPRESSURE: 143320 67.3231 83.3798 -81.6915 -10.2119 170.703 -43.0272 -19.5021 51.9103 177.607 PRESSAVG: 143320 75.2163 -0.420317 -17.2228 42.3048 61.2813 -91.4342 10.6104 -1.90183 -7.64556 GPRESSAVG: 143320 77.9242 -13.4498 -8.62846 47.025 53.5003 -78.1978 3.13635 3.73493 -3.85258 TIMING: 143320 CPU: 852.195, 0.00570323/step Wall: 852.195, 0.00570323/step, 0.000126738 hours remaining, 245.660156 MB of memory in use. ENERGY: 143320 3854.7926 20153.5298 15054.4779 240.7123 -204338.8009 3263.3725 121.2258 0.0000 51252.3116 -110398.3785 294.5477 -161650.6900 -110045.5620 294.2074 112.5644 138.5444 763423.8784 42.9507 42.5240 PRESSURE: 143360 -28.8589 38.4222 -37.8129 71.3486 40.3861 -232.567 -78.0607 -132.926 428.571 GPRESSURE: 143360 9.38368 59.0462 30.9525 164.401 74.8133 -301.175 -69.1896 -45.1535 438.099 PRESSAVG: 143360 -70.452 -117.392 52.3486 -85.9953 71.2152 -58.2667 29.1159 42.1968 38.3273 GPRESSAVG: 143360 -70.3761 -117.015 46.1604 -82.0127 73.0556 -63.3972 30.592 41.0754 35.8864 TIMING: 143360 CPU: 852.425, 0.00574799/step Wall: 852.425, 0.00574799/step, 6.38665e-05 hours remaining, 245.660156 MB of memory in use. ENERGY: 143360 3934.3349 19996.0828 15103.0113 222.0921 -204438.2559 3530.3181 120.3223 0.0000 51153.9756 -110378.1188 293.9826 -161532.0945 -110013.6938 294.0183 146.6993 174.0985 763893.1122 13.0301 12.8553 PRESSURE: 143400 72.0026 -36.3312 62.1456 -15.8162 65.3164 -49.6666 10.3362 -26.8472 -474.017 GPRESSURE: 143400 135.921 -74.4138 51.9433 9.98408 7.92101 14.5329 -8.10115 11.6911 -422.976 PRESSAVG: 143400 77.3537 -72.1346 60.0508 -48.2323 80.8537 -80.6055 9.68671 -10.4272 5.73404 GPRESSAVG: 143400 74.6134 -84.3905 67.2547 -46.1552 82.2207 -88.0652 9.52494 -2.49221 6.58197 TIMING: 143400 CPU: 852.654, 0.00574061/step Wall: 852.654, 0.00574061/step, 0 hours remaining, 245.660156 MB of memory in use. ENERGY: 143400 3897.5968 20216.1508 15073.6662 253.6695 -203682.6913 2784.3732 119.4510 0.0000 50999.2749 -110338.5089 293.0935 -161337.7838 -109984.8849 293.8195 -112.2325 -93.0447 764734.4892 54.6472 54.4720 TCL: Setting parameter langevintemp to 298 TCL: Setting parameter langevinpistontemp to 298 TCL: Running for 600 steps PRESSURE: 143400 75.084 -36.4271 59.5299 -15.9122 56.7287 -48.0136 7.72049 -25.194 -473.232 GPRESSURE: 143400 136.781 -74.83 51.3798 9.56774 7.60114 14.9792 -8.66469 12.1375 -423.424 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 143400 3897.5968 20216.1508 15073.6662 253.6695 -203682.6908 2784.3732 119.4510 0.0000 50997.9570 -110339.8264 293.0860 -161337.7834 -109987.5107 293.0860 -113.8064 -93.0138 764734.4892 -113.8064 -93.0138 PRESSURE: 143440 -451.205 -330.376 17.3376 -308.983 -194.866 -26.8628 -15.0256 -64.3595 -74.9479 GPRESSURE: 143440 -339.104 -337.787 -45.3652 -256.933 -163.619 -87.8849 -52.7913 -131.371 -123.542 PRESSAVG: 143440 -2.53233 -88.802 -51.0863 -69.076 6.13441 46.1051 -95.0266 37.4676 -69.1006 GPRESSAVG: 143440 5.03617 -77.4877 -55.6503 -72.0346 2.20443 53.2944 -93.9648 28.5265 -70.9139 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 143440 CPU: 852.901, 0.00584679/step Wall: 852.901, 0.00584679/step, 0.000909501 hours remaining, 245.660156 MB of memory in use. ENERGY: 143440 3983.9078 20234.1544 15085.4972 246.9753 -203813.5690 2717.4944 122.0728 0.0000 51134.4866 -110288.9806 293.8706 -161423.4672 -109933.7319 293.4747 -240.3397 -208.7550 764718.6524 -21.8328 -21.2244 PRESSURE: 143480 -58.287 -143.387 -44.9279 -119.395 -244.38 -73.6579 -23.2257 -117.644 62.3646 GPRESSURE: 143480 -85.1291 -102.872 -42.2474 -192.747 -171.176 -10.4061 63.0471 -21.3815 96.0035 PRESSAVG: 143480 18.4253 -107.404 -129.673 -85.3512 -107.691 -107.092 -132.748 -148.677 -16.3801 GPRESSAVG: 143480 9.64687 -110.609 -132.163 -90.2124 -100.145 -100.89 -128.133 -157.184 -15.5474 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 143480 CPU: 853.133, 0.00580537/step Wall: 853.133, 0.00580536/step, 0.000838553 hours remaining, 245.660156 MB of memory in use. ENERGY: 143480 3999.1210 20055.1306 15045.4121 235.2423 -203696.2239 2760.0466 119.1502 0.0000 51242.0703 -110240.0507 294.4889 -161482.1210 -109887.5028 293.7100 -80.1008 -53.4339 765427.8904 -35.2153 -35.3486 PRESSURE: 143520 -216.605 -127.791 29.4534 -100.854 -212.866 102.162 57.2415 119.987 -72.7447 GPRESSURE: 143520 -70.7851 -261.321 2.16833 -136.631 -278.439 44.5489 -36.8297 57.0445 -80.2203 PRESSAVG: 143520 22.7529 -59.1039 -70.8232 -30.5953 -36.7577 -45.7117 -36.4508 -49.5449 -83.7597 GPRESSAVG: 143520 28.3482 -58.1529 -72.0127 -24.9939 -41.9829 -51.613 -42.9095 -38.4223 -82.8487 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 143520 CPU: 853.367, 0.00585394/step Wall: 853.367, 0.00585394/step, 0.000780525 hours remaining, 245.660156 MB of memory in use. ENERGY: 143520 3892.5457 20315.3218 15083.4056 250.3927 -203799.4789 2873.8502 109.1200 0.0000 51003.7680 -110271.0750 293.1194 -161274.8431 -109910.7032 294.5582 -167.4054 -143.1480 764432.3865 -32.5882 -32.1611 PRESSURE: 143560 -8.01024 96.1871 -18.3232 121.811 -5.40785 -64.9695 -62.3582 0.388783 -296.841 GPRESSURE: 143560 10.5885 -51.3407 23.2063 192.538 60.9758 13.6701 -163.648 71.1039 -286.974 PRESSAVG: 143560 54.3714 9.01466 -43.5776 32.0456 20.0278 -25.6783 -62.687 18.3159 5.92492 GPRESSAVG: 143560 51.261 10.8226 -35.38 30.1304 26.642 -32.6436 -61.9096 25.97 2.41721 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 143560 CPU: 853.599, 0.0057912/step Wall: 853.599, 0.0057912/step, 0.000707813 hours remaining, 245.660156 MB of memory in use. ENERGY: 143560 3932.5344 20171.1127 15137.9664 254.5784 -204153.2722 3155.1490 113.0820 0.0000 51079.6688 -110309.1805 293.5556 -161388.8493 -109957.5341 294.4730 -103.4196 -71.8032 763299.4375 26.7747 26.7734 PRESSURE: 143600 -51.9025 110.912 -31.3749 145.031 111.542 -74.0261 -62.6755 66.3838 10.5127 GPRESSURE: 143600 11.4822 4.37221 -79.9022 174.943 103.387 -40.344 -69.4646 -71.6189 32.5351 PRESSAVG: 143600 36.8469 -23.0086 -16.2559 4.60313 -27.5718 -114.257 -48.0215 -19.8109 3.87941 GPRESSAVG: 143600 36.1488 -19.367 -22.4887 7.37357 -32.8782 -114.038 -43.0974 -32.9492 9.97527 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 143600 CPU: 853.828, 0.00574737/step Wall: 853.828, 0.00574737/step, 0.000638597 hours remaining, 245.660156 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: 143600 3929.8245 20213.6313 15062.3801 252.2171 -203762.5650 2860.7143 109.1519 0.0000 51059.0592 -110275.5864 293.4371 -161334.6457 -109924.1700 294.8381 23.3839 49.1348 763613.9839 4.3848 4.4153 PRESSURE: 143640 80.204 9.03045 35.8203 59.6705 113.622 57.8914 32.9184 253.296 150.905 GPRESSURE: 143640 10.752 41.7747 -48.0728 125.989 227.417 137.165 129.358 228.601 213.383 PRESSAVG: 143640 57.0763 -42.3419 13.344 0.69761 -19.7829 -47.12 -6.79553 116.681 17.3986 GPRESSAVG: 143640 57.5481 -51.4449 13.2551 4.23155 -18.9945 -39.0769 -11.2471 121.478 17.2028 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 143640 CPU: 854.058, 0.00573196/step Wall: 854.058, 0.00573196/step, 0.000573196 hours remaining, 245.660156 MB of memory in use. ENERGY: 143640 3907.9908 20235.7432 15108.1687 235.7416 -203719.7507 2988.2993 112.7444 0.0000 50976.5524 -110154.5104 292.9629 -161131.0627 -109802.2141 294.4059 114.9104 150.5171 762705.9544 18.2307 18.5855 PRESSURE: 143680 164.241 64.9723 82.999 103.548 301.808 -339.238 68.5423 -202.986 -183.039 GPRESSURE: 143680 127.037 78.4893 86.8796 67.4503 324.483 -333.296 -39.9635 -54.8272 -95.1206 PRESSAVG: 143680 -47.2357 12.4738 10.8498 58.2752 5.0181 -167.794 8.27821 12.7667 -34.3461 GPRESSAVG: 143680 -48.5377 17.9406 8.6786 54.5253 7.12488 -173.107 11.6551 21.3487 -36.3002 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 143680 CPU: 854.288, 0.00576265/step Wall: 854.288, 0.00576265/step, 0.000512236 hours remaining, 245.660156 MB of memory in use. ENERGY: 143680 3974.4110 20154.2470 14977.4805 241.5676 -203477.6945 2572.8334 127.7683 0.0000 51330.8120 -110098.5747 294.9989 -161429.3867 -109747.4856 294.1207 94.3370 118.7998 762657.2510 -25.5213 -25.9044 PRESSURE: 143720 -47.0886 -58.9003 -64.3088 3.38897 -148.061 -25.904 -72.2662 -23.432 -77.867 GPRESSURE: 143720 38.3493 -100.284 -97.9734 -8.51081 -131.794 6.56659 -94.7963 -77.278 -71.7888 PRESSAVG: 143720 -20.0345 -41.6931 26.8509 11.6856 -59.3784 -183.503 9.5112 -131.14 -36.7935 GPRESSAVG: 143720 -12.2067 -41.4444 23.1552 11.6354 -63.414 -184.74 14.675 -145.73 -38.0973 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 143720 CPU: 854.517, 0.00572288/step Wall: 854.517, 0.00572288/step, 0.000445113 hours remaining, 245.660156 MB of memory in use. ENERGY: 143720 3923.6911 20197.4283 15087.2335 244.7188 -203543.8338 2613.0315 122.1920 0.0000 51345.0091 -110010.5294 295.0805 -161355.5385 -109657.5600 294.3776 -91.0055 -55.0778 762959.2002 -38.7355 -37.9060 PRESSURE: 143760 -199.452 -218.347 86.355 -122.579 -351.735 -304.768 55.4093 -358.885 109.409 GPRESSURE: 143760 -251.084 -83.3744 40.2518 -171.138 -282.988 -244.474 118.262 -317.229 185.671 PRESSAVG: 143760 190.73 -29.4557 88.0379 42.0189 -111.661 -68.6094 80.4231 -83.6517 1.51878 GPRESSAVG: 143760 178.2 -35.2867 94.7602 33.6539 -102.41 -67.5889 68.306 -82.649 5.58915 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 143760 CPU: 854.747, 0.00574199/step Wall: 854.747, 0.00574199/step, 0.000382799 hours remaining, 245.660156 MB of memory in use. ENERGY: 143760 3944.7631 20227.3813 15052.0277 263.2590 -203687.8340 2708.0781 114.5143 0.0000 51367.9475 -110009.8631 295.2123 -161377.8106 -109652.6590 294.8275 -147.2594 -116.1336 762726.5126 26.8626 27.1262 PRESSURE: 143800 -261.882 56.1989 -83.6008 144.74 -154.141 177.536 -95.2078 122.633 -330.106 GPRESSURE: 143800 -187.75 -30.746 -58.1455 178.568 -156.792 89.8737 -248.829 229.976 -295.823 PRESSAVG: 143800 13.1139 -35.1658 -64.0038 66.7852 62.9298 -36.5719 -89.8385 -96.864 -115.154 GPRESSAVG: 143800 25.1365 -39.2139 -65.0529 80.1423 51.2339 -35.8187 -87.7757 -82.4934 -115.462 TIMING: 143800 CPU: 854.977, 0.00574391/step Wall: 854.977, 0.00574391/step, 0.000319106 hours remaining, 245.660156 MB of memory in use. ENERGY: 143800 3874.5736 20225.9332 15055.7228 249.3867 -203336.6079 2460.3002 114.8516 0.0000 51408.9724 -109946.8674 295.4481 -161355.8398 -109588.1731 295.3333 -248.7097 -213.4551 764279.8353 -13.0367 -13.0306 PRESSURE: 143840 -85.2784 107.899 174.729 149.211 -290.531 78.2853 177.083 55.2186 -45.0562 GPRESSURE: 143840 -131.336 205.525 192.079 172.275 -249.124 -3.84273 157.543 131.116 42.6735 PRESSAVG: 143840 74.11 38.9565 -26.3588 100.935 -59.9296 145.674 -32.03 119.049 -5.79989 GPRESSAVG: 143840 62.4452 43.7975 -16.5869 94.3287 -50.061 147.78 -28.8226 115.387 -3.85022 TIMING: 143840 CPU: 855.209, 0.00581771/step Wall: 855.209, 0.00581772/step, 0.000258565 hours remaining, 245.660156 MB of memory in use. ENERGY: 143840 3888.6449 20205.1375 15101.7034 240.8131 -203300.1957 2448.2812 112.9391 0.0000 51392.0821 -109910.5944 295.3510 -161302.6765 -109564.0286 294.7042 -140.2884 -112.5952 765233.0316 2.7935 2.8447 PRESSURE: 143880 -163.596 69.9134 -258.561 74.1158 15.0697 45.748 -255.495 -8.434 346.685 GPRESSURE: 143880 -44.9498 -33.5063 -248.358 71.3796 -13.1557 40.0554 -93.3233 -166.052 343.328 PRESSAVG: 143880 -32.4837 49.1557 -41.196 71.0223 148.44 20.3857 -34.5275 -21.4566 -30.3047 GPRESSAVG: 143880 -18.4649 46.7975 -48.0867 65.3981 141.927 16.0718 -34.4302 -24.7496 -37.1383 TIMING: 143880 CPU: 855.441, 0.00578268/step Wall: 855.441, 0.00578268/step, 0.000192756 hours remaining, 245.660156 MB of memory in use. ENERGY: 143880 3926.3384 20017.2837 15094.2241 255.5611 -203694.8339 2946.5266 116.0325 0.0000 51435.3763 -109903.4911 295.5998 -161338.8675 -109536.1166 294.2584 66.0530 95.0743 764119.8291 28.5506 28.7744 PRESSURE: 143920 1.82248 114.051 -142.293 88.3635 -235.358 -3.80127 -135.851 -22.0318 -285.582 GPRESSURE: 143920 -2.86405 98.4206 -155.091 100.703 -166.412 4.56467 -121.234 11.8644 -262.122 PRESSAVG: 143920 2.6439 27.4132 105.504 8.74564 15.465 29.2012 113.953 -12.8118 91.9571 GPRESSAVG: 143920 -6.19968 28.5673 107.599 5.88566 20.7611 37.8647 114.588 -30.7438 95.9731 TIMING: 143920 CPU: 855.671, 0.00574965/step Wall: 855.671, 0.00574965/step, 0.00012777 hours remaining, 245.660156 MB of memory in use. ENERGY: 143920 3919.4680 20226.5196 15041.3268 253.1646 -203432.7098 2560.2836 115.4116 0.0000 51476.3394 -109840.1962 295.8352 -161316.5357 -109486.3389 294.4041 -173.0395 -143.7995 764928.1205 36.6887 36.8448 PRESSURE: 143960 -155.833 -103.864 67.4645 -110.425 -120.391 127.022 95.7101 188.033 -152.204 GPRESSURE: 143960 4.07452 43.5302 64.008 -105.9 -167.345 64.442 66.9938 142.863 -186.777 PRESSAVG: 143960 -43.799 -1.86365 -24.5145 -19.2346 28.9104 71.9516 -7.11728 99.9105 -91.4768 GPRESSAVG: 143960 -40.0109 -8.84302 -31.2914 -7.0518 23.0876 74.349 -5.02427 110.883 -89.9514 TIMING: 143960 CPU: 855.901, 0.0057715/step Wall: 855.901, 0.0057715/step, 6.41277e-05 hours remaining, 245.660156 MB of memory in use. ENERGY: 143960 3983.6351 20146.1753 15123.2296 250.3124 -203480.4087 2795.4204 124.4876 0.0000 51277.7825 -109779.3658 294.6941 -161057.1483 -109425.9098 295.3008 -142.8093 -116.6826 765593.3988 -35.4551 -35.6249 PRESSURE: 144000 -83.4786 59.7603 61.0563 80.8938 -51.7526 -94.2651 105.018 -72.1057 202.192 GPRESSURE: 144000 -89.8871 44.8437 90.3938 11.4268 55.7015 -71.7141 51.716 -49.006 200.665 PRESSAVG: 144000 17.8431 53.1991 29.7841 64.4693 52.8439 -10.234 68.5293 40.7031 56.9642 GPRESSAVG: 144000 12.5121 64.1855 37.5692 54.1872 56.9003 -10.7848 64.3168 45.5455 58.8297 TIMING: 144000 CPU: 856.131, 0.00573554/step Wall: 856.131, 0.00573554/step, 0 hours remaining, 245.660156 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: 144000 3982.7451 20216.4279 15064.9527 215.7619 -203473.9896 2894.3011 115.4856 0.0000 51239.9980 -109744.3173 294.4770 -160984.3152 -109388.1477 295.0465 22.3203 55.4931 765159.1887 42.5504 42.7474 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 144000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 144000 WRITING COORDINATES TO RESTART FILE AT STEP 144000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 144000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 299 TCL: Setting parameter langevinpistontemp to 299 TCL: Running for 600 steps PRESSURE: 144000 -80.3576 58.2636 61.5663 79.3969 -47.3504 -96.395 105.528 -74.2356 210.061 GPRESSURE: 144000 -90.1352 44.4326 90.7272 11.0155 55.8115 -71.9194 52.0495 -49.2113 201.156 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 144000 3982.7451 20216.4279 15064.9527 215.7619 -203473.9891 2894.3011 115.4856 0.0000 51238.6966 -109745.6180 294.4695 -160984.3147 -109391.8862 294.4695 27.4509 55.6109 765159.1887 27.4509 55.6109 PRESSURE: 144040 139.728 16.1692 165.439 52.0312 160.954 118.293 237.109 80.0834 -163.528 GPRESSURE: 144040 126.592 -8.7042 143.462 133.169 207.292 44.523 224.072 86.7206 -113.599 PRESSAVG: 144040 -79.5706 28.1038 -13.8227 57.4719 97.168 63.4893 41.518 47.7655 35.3806 GPRESSAVG: 144040 -75.1034 20.5581 -23.1202 57.2672 102.989 54.4147 42.4584 41.0098 26.3375 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 144040 CPU: 856.417, 0.00575955/step Wall: 856.417, 0.00575955/step, 0.00089593 hours remaining, 245.785156 MB of memory in use. ENERGY: 144040 3866.5811 20203.9080 15116.6308 247.5567 -203542.9349 2940.4602 110.7363 0.0000 51408.8786 -109648.1831 295.4475 -161057.0617 -109291.1469 294.7700 45.7182 73.4281 764428.5913 17.6593 18.0745 LDB: ============= START OF LOAD BALANCING ============== 869.007 LDB: ============== END OF LOAD BALANCING =============== 869.007 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 869.008 PRESSURE: 144080 122.323 109.087 -271.828 142.89 132.256 -52.6327 -200.823 -58.1276 -97.2548 GPRESSURE: 144080 161.597 13.3672 -261.263 36.4924 132.098 19.213 -246.191 -0.792413 -66.7207 PRESSAVG: 144080 -71.5458 24.6135 -126.734 56.9998 41.608 -38.9816 -54.2335 -66.4416 -10.1787 GPRESSAVG: 144080 -69.7001 31.846 -123.498 58.3509 32.2789 -49.1766 -43.3763 -50.9581 -2.624 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 144080 CPU: 856.648, 0.00578464/step Wall: 856.648, 0.00578464/step, 0.000835559 hours remaining, 245.644531 MB of memory in use. ENERGY: 144080 3937.1115 20289.9424 15082.0287 236.6797 -203289.0954 2695.7979 119.8292 0.0000 51321.9432 -109605.7629 294.9479 -160927.7061 -109242.6644 294.7938 52.4412 75.6579 765226.6132 -13.3722 -13.3484 PRESSURE: 144120 -122.786 13.4539 -89.9628 20.5084 -140.009 -120.462 -109.174 -99.5658 291.131 GPRESSURE: 144120 -58.2394 79.8798 -89.7673 -7.95442 -131.333 -144.39 -112.908 40.6874 293.986 PRESSAVG: 144120 90.9652 46.4664 -97.7922 62.621 15.738 16.4697 -67.9947 31.9619 5.90932 GPRESSAVG: 144120 91.3537 40.5254 -101.81 77.8883 19.5621 32.6599 -76.7084 24.9269 0.759036 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 144120 CPU: 856.878, 0.00575324/step Wall: 856.878, 0.00575324/step, 0.000767099 hours remaining, 245.644531 MB of memory in use. ENERGY: 144120 3996.7928 20181.9296 15094.1398 245.7625 -202942.9441 2569.8621 124.9264 0.0000 51249.5536 -109479.9774 294.5319 -160729.5310 -109126.9121 295.0854 9.4452 34.8048 766181.4043 37.5375 37.2249 LDB: ============= START OF LOAD BALANCING ============== 869.585 LDB: Largest compute 2321 load 0.066204 is 18.0% of average load 0.366865 LDB: Average compute 0.010077 is 2.7% of average load 0.366865 LDB: TIME 869.587 LOAD: AVG 0.366865 MAX 0.416632 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 None MEM: 245.645 MB LDB: TIME 869.587 LOAD: AVG 0.366865 MAX 0.416632 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 245.645 MB LDB: TIME 869.587 LOAD: AVG 0.366865 MAX 0.412536 PROXIES: TOTAL 586 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 245.645 MB LDB: ============== END OF LOAD BALANCING =============== 869.589 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 869.591 PRESSURE: 144160 -470.027 203.124 309.896 209.275 150.93 -156.927 207.73 -149.52 275.937 GPRESSURE: 144160 -340.308 169.995 290.868 163.227 128.136 -114.885 114.806 -199.401 253.219 PRESSAVG: 144160 -59.4405 54.6034 41.2397 63.4589 -26.7622 -74.2626 -29.4819 -60.3959 0.976173 GPRESSAVG: 144160 -62.2511 62.456 41.813 47.3482 -28.3198 -78.7955 -28.1011 -65.4141 5.20927 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 144160 CPU: 857.117, 0.00595781/step Wall: 857.117, 0.00595781/step, 0.000728177 hours remaining, 246.390625 MB of memory in use. ENERGY: 144160 4005.7341 20291.5514 15138.2100 243.2447 -203199.0277 2790.4748 116.3750 0.0000 51175.6713 -109437.7663 294.1073 -160613.4376 -109091.8745 295.0309 -14.3867 13.6822 766257.5893 -28.4088 -28.4539 PRESSURE: 144200 -360.129 -90.5917 80.2966 -109.113 -345.2 -191.267 -58.6473 -123.292 -280.227 GPRESSURE: 144200 -223.821 -194.414 87.8102 -112.367 -337.595 -203.847 -67.6339 -138.997 -348.08 PRESSAVG: 144200 -25.3489 -53.1052 55.9665 -60.5507 -26.5248 -23.6706 -68.241 13.5241 13.1507 GPRESSAVG: 144200 -21.8567 -69.5073 53.8159 -54.1518 -27.2601 -23.6673 -69.0396 9.02619 9.10345 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 144200 CPU: 857.348, 0.00577593/step Wall: 857.348, 0.00577593/step, 0.00064177 hours remaining, 246.460938 MB of memory in use. ENERGY: 144200 3986.2445 20310.2911 15159.5094 239.6666 -203473.4618 2845.4183 124.7417 0.0000 51446.4956 -109361.0945 295.6637 -160807.5901 -109016.0415 296.0039 -328.5186 -303.1657 765643.9497 -12.9077 -13.3378 PRESSURE: 144240 -327.739 -40.7692 -38.8939 -22.2342 -231.416 96.6432 -120.952 170.678 -575.217 GPRESSURE: 144240 -292.256 21.979 -34.6653 -183.272 -232.868 60.1934 -229.926 213.015 -513.574 PRESSAVG: 144240 -71.5453 -115.964 95.9376 -128.427 103.177 91.1615 -24.4712 164.633 5.95027 GPRESSAVG: 144240 -75.742 -103.034 105.641 -129.376 106.5 95.0062 -32.3864 169.614 5.78871 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 144240 CPU: 857.58, 0.00581919/step Wall: 857.58, 0.00581919/step, 0.000581919 hours remaining, 246.460938 MB of memory in use. ENERGY: 144240 3971.8037 20330.2555 15134.5222 235.0672 -203528.8985 2755.4481 112.6072 0.0000 51551.2919 -109437.9026 296.2660 -160989.1945 -109080.2932 296.4263 -378.1241 -346.2328 765270.3018 12.5273 12.1824 PRESSURE: 144280 -18.768 -46.7532 -115.35 68.1658 58.984 121.935 -152.541 200.805 -503.42 GPRESSURE: 144280 31.0595 -33.4037 -103.92 51.3264 84.2785 -25.6229 -105.971 227.462 -494.687 PRESSAVG: 144280 2.92226 -31.8293 55.0156 43.9351 1.46498 -62.3251 -2.83492 11.6623 -15.5787 GPRESSAVG: 144280 7.6112 -29.9532 53.1592 30.8307 -1.60796 -68.3375 3.03258 12.63 -18.5459 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 144280 CPU: 857.811, 0.0057619/step Wall: 857.811, 0.0057619/step, 0.000512169 hours remaining, 246.460938 MB of memory in use. ENERGY: 144280 3944.0088 20353.1700 15102.0928 245.4852 -203717.1057 2967.4935 113.2403 0.0000 51521.3413 -109470.2738 296.0939 -160991.6152 -109116.2256 296.2889 -154.4013 -126.4499 764195.3484 -3.7305 -4.1809 PRESSURE: 144320 -77.6379 -84.0796 102.485 43.1298 189.742 103.364 98.009 121.073 116.765 GPRESSURE: 144320 10.7411 -119.47 121.609 40.9955 231.881 140.264 15.3902 106.865 76.7612 PRESSAVG: 144320 -35.2294 -163.915 -16.8139 -37.8278 64.654 87.4458 -32.5817 126.599 -18.2409 GPRESSAVG: 144320 -43.1711 -168.264 -22.7858 -19.099 67.0702 82.1472 -36.6461 128.626 -13.5271 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 144320 CPU: 858.039, 0.00570337/step Wall: 858.039, 0.00570337/step, 0.000443596 hours remaining, 246.460938 MB of memory in use. ENERGY: 144320 3957.3484 20184.9068 15044.6403 247.7710 -203582.2301 2969.1610 112.5353 0.0000 51529.6738 -109536.1935 296.1417 -161065.8673 -109172.5883 296.2266 76.2899 106.4612 764956.0694 3.7279 3.4574 PRESSURE: 144360 -79.7218 -297.228 -26.8598 -238.182 60.564 150.16 38.619 154.944 141.241 GPRESSURE: 144360 -22.7719 -328.129 7.38495 -241.229 54.9801 224.891 -67.7055 150.845 165.531 PRESSAVG: 144360 -23.7151 -31.4276 -48.2629 63.7321 -47.3234 105.255 -28.5236 98.7219 19.3683 GPRESSAVG: 144360 -17.8853 -24.1339 -43.1413 57.5502 -48.5594 109.7 -29.5577 99.8571 14.4131 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 144360 CPU: 858.269, 0.00574043/step Wall: 858.269, 0.00574043/step, 0.000382695 hours remaining, 246.460938 MB of memory in use. ENERGY: 144360 3944.6634 20177.1059 15086.8480 233.4899 -203610.0619 2896.5857 118.0445 0.0000 51605.2288 -109548.0955 296.5760 -161153.3244 -109181.8743 295.8940 40.6945 65.9129 764620.5857 -17.2234 -17.3439 PRESSURE: 144400 116.832 -104.88 -182.478 -136.852 -365.666 49.5202 -117.834 106.468 50.203 GPRESSURE: 144400 86.6321 -122.312 -198.539 -129.755 -286.329 98.1123 -63.8689 143.123 65.0801 PRESSAVG: 144400 70.965 -46.749 -106.857 -37.7396 16.9457 77.0622 -34.5229 121.975 46.6282 GPRESSAVG: 144400 66.6758 -53.1602 -116.227 -51.6868 15.6245 83.7983 -33.5151 120.456 51.1115 TIMING: 144400 CPU: 858.5, 0.00577766/step Wall: 858.5, 0.00577766/step, 0.000320981 hours remaining, 246.460938 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: 144400 3937.7326 20348.3014 15109.7718 241.5963 -203833.1068 2956.7173 118.8599 0.0000 51571.4374 -109548.6901 296.3818 -161120.1275 -109189.1661 295.9982 -66.2101 -44.8724 764518.5049 44.8463 44.4706 PRESSURE: 144440 -404.433 -158.909 -244.51 -212.007 -165.54 -115.428 -215.432 -49.6604 -263.994 GPRESSURE: 144440 -297.345 -288.724 -245.284 -111.803 -233.053 -217.14 -176.691 -13.9393 -214.068 PRESSAVG: 144440 30.4995 -45.6127 -88.3441 -94.3182 33.2545 -91.5885 -36.4382 -15.9418 71.6763 GPRESSAVG: 144440 34.8885 -45.2822 -77.3953 -81.2247 28.2223 -91.2147 -34.5104 -24.1899 74.7777 TIMING: 144440 CPU: 858.73, 0.00575099/step Wall: 858.73, 0.00575099/step, 0.000255599 hours remaining, 246.460938 MB of memory in use. ENERGY: 144440 3939.3130 20243.7984 15133.3853 239.2432 -203646.4184 2836.3527 105.1038 0.0000 51694.4448 -109454.7773 297.0887 -161149.2220 -109091.2850 296.2930 -277.9887 -248.1552 765190.7148 45.1435 45.9628 PRESSURE: 144480 -59.957 -33.5058 73.3719 -60.3201 -315.605 23.7793 93.4613 20.9001 -55.233 GPRESSURE: 144480 -65.5265 -110.529 97.4191 -42.6615 -152.978 14.591 56.9367 167.281 -133.065 PRESSAVG: 144480 -31.3957 18.5084 -57.4214 -18.5463 -48.7184 -54.5482 -34.7941 -23.6848 -92.5865 GPRESSAVG: 144480 -28.6655 16.1591 -60.2678 -14.6887 -47.4892 -59.2836 -32.0623 -15.4899 -97.758 TIMING: 144480 CPU: 858.96, 0.00575906/step Wall: 858.96, 0.00575906/step, 0.000191969 hours remaining, 246.460938 MB of memory in use. ENERGY: 144480 4059.6799 20433.0116 15137.8375 258.5910 -203434.9346 2654.8995 120.0464 0.0000 51377.9372 -109392.9315 295.2697 -160770.8687 -109033.5907 296.1338 -143.5985 -117.1898 764632.9426 -57.5669 -57.9709 PRESSURE: 144520 101.231 433.926 42.1582 418.269 186.627 150.465 53.0182 113.916 -166.601 GPRESSURE: 144520 145.626 376.471 -35.8622 288.113 86.9144 126.72 57.4433 142.884 -23.4532 PRESSAVG: 144520 -12.7836 85.2996 24.7448 64.3779 -34.9333 78.4643 38.168 65.0678 -4.75124 GPRESSAVG: 144520 -17.8342 85.1903 27.3601 60.2332 -33.8177 84.2512 38.8579 54.8557 -2.73292 TIMING: 144520 CPU: 859.189, 0.00573028/step Wall: 859.189, 0.00573028/step, 0.00012734 hours remaining, 246.460938 MB of memory in use. ENERGY: 144520 3924.2096 20247.2770 15080.7614 247.5516 -203624.3770 3016.1697 118.2990 0.0000 51546.0127 -109444.0960 296.2356 -160990.1087 -109088.9015 295.9463 40.4190 69.6956 764364.6105 -17.4894 -18.1283 PRESSURE: 144560 742.856 -108.998 1.67659 -126.932 -121.484 147.901 12.0533 107.989 152.944 GPRESSURE: 144560 758.255 46.5304 -47.3599 -94.7679 -73.8338 167.205 -89.1139 -26.788 163.522 PRESSAVG: 144560 61.2933 -88.1552 -4.84218 -107.198 -87.8885 -29.0268 -3.25845 -82.744 28.713 GPRESSAVG: 144560 57.8771 -83.2367 -5.56404 -99.9347 -89.2493 -30.3759 -11.1795 -76.876 35.4047 TIMING: 144560 CPU: 859.419, 0.00573228/step Wall: 859.419, 0.00573227/step, 6.36918e-05 hours remaining, 246.460938 MB of memory in use. ENERGY: 144560 3892.4208 20392.6431 15059.0241 243.0570 -203965.3493 3099.8266 116.5886 0.0000 51666.5454 -109495.2437 296.9283 -161161.7891 -109131.8654 295.8629 258.1054 282.6476 763386.0656 0.7059 1.3442 PRESSURE: 144600 26.633 -67.1598 240.333 -72.8366 95.4172 13.6016 235.751 -8.46924 -169.987 GPRESSURE: 144600 113.901 -57.6635 199.644 -131.615 109.808 -69.6941 215.769 194.943 -171.783 PRESSAVG: 144600 -10.5346 -10.7698 13.3933 -22.3805 -142.494 40.1186 23.5686 -4.42954 -92.5925 GPRESSAVG: 144600 -9.94432 -16.2392 13.2309 -22.7683 -135.477 44.9789 36.6991 -10.2089 -98.5416 TIMING: 144600 CPU: 859.649, 0.00576527/step Wall: 859.649, 0.00576527/step, 0 hours remaining, 246.460938 MB of memory in use. ENERGY: 144600 3999.0642 20392.4355 15130.5266 241.4484 -203893.3194 3127.8792 105.0773 0.0000 51475.1980 -109421.6902 295.8287 -160896.8882 -109069.4766 295.9172 -15.9791 17.3087 763967.3007 -81.8738 -81.3210 TCL: Setting parameter langevintemp to 300 TCL: Setting parameter langevinpistontemp to 300 WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 144600 CLOSING EXTENDED SYSTEM TRAJECTORY FILE WRITING COORDINATES TO OUTPUT FILE AT STEP 144600 CLOSING COORDINATE DCD FILE Annealing.dcd WRITING VELOCITIES TO OUTPUT FILE AT STEP 144600 ==================================================== WallClock: 872.698364 CPUTime: 872.698364 Memory: 246.500000 MB [Partition 0][Node 0] End of program Application 48635494 resources: utime ~68978s, stime ~662s, Rss ~256372, inblocks ~239534, outblocks ~1710433