Charm++: scheduler running in netpoll mode. Info: NAMD 2.6 for Linux-i686-Clustermatic4-TCP Info: Info: Please visit http://www.ks.uiuc.edu/Research/namd/ Info: and send feedback or bug reports to namd@ks.uiuc.edu 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 50900 for net-linux-clustermatic-tcp-iccstatic Info: Built Wed Aug 30 12:58:29 CDT 2006 by jim on portia.ks.uiuc.edu Info: 1 NAMD 2.6 Linux-i686-Clustermatic4-TCP 48 ariel.ks.uiuc.edu jcomer Info: Running on 48 processors. Info: 7392 kB of memory in use. Info: Memory usage based on mallinfo Info: Configuration file is run1.namd TCL: Suspending until startup complete. Info: EXTENDED SYSTEM FILE run0.restart.xsc Info: SIMULATION PARAMETERS: Info: TIMESTEP 1 Info: NUMBER OF STEPS 100000 Info: STEPS PER CYCLE 20 Info: PERIODIC CELL BASIS 1 33.2024 19.167 0 Info: PERIODIC CELL BASIS 2 0 38.3342 0 Info: PERIODIC CELL BASIS 3 0 0 64.8282 Info: PERIODIC CELL CENTER 0 0 0 Info: WRAPPING ALL CLUSTERS AROUND PERIODIC BOUNDARIES ON OUTPUT. Info: WRAPPING TO IMAGE NEAREST TO PERIODIC CELL CENTER. Info: LOAD BALANCE STRATEGY Other Info: LDB PERIOD 4000 steps Info: FIRST LDB TIMESTEP 100 Info: LDB BACKGROUND SCALING 1 Info: HOM BACKGROUND SCALING 1 Info: PME BACKGROUND SCALING 1 Info: MAX SELF PARTITIONS 50 Info: MAX PAIR PARTITIONS 20 Info: SELF PARTITION ATOMS 125 Info: PAIR PARTITION ATOMS 200 Info: PAIR2 PARTITION ATOMS 400 Info: MIN ATOMS PER PATCH 100 Info: VELOCITY FILE run0.restart.vel Info: CENTER OF MASS MOVING INITIALLY? NO Info: DIELECTRIC 1 Info: EXCLUDE SCALED ONE-FOUR Info: 1-4 SCALE FACTOR 1 Info: DCD FILENAME run1.dcd Info: DCD FREQUENCY 100 Info: DCD FIRST STEP 100 Info: DCD FILE WILL CONTAIN UNIT CELL DATA Info: XST FILENAME run1.xst Info: XST FREQUENCY 100 Info: NO VELOCITY DCD OUTPUT Info: OUTPUT FILENAME run1 Info: BINARY OUTPUT FILES WILL BE USED Info: RESTART FILENAME run1.restart Info: RESTART FREQUENCY 100 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 3 Info: HYDROGEN GROUP CUTOFF 2.5 Info: PATCH DIMENSION 19.5 Info: ENERGY OUTPUT STEPS 100 Info: CROSSTERM ENERGY INCLUDED IN DIHEDRAL Info: TIMING OUTPUT STEPS 100 Info: HARMONIC CONSTRAINTS ACTIVE Info: HARMONIC CONS EXP 2 Info: ELECTRIC FIELD ACTIVE Info: E-FIELD VECTOR (0, 0, 28.438) Info: LANGEVIN DYNAMICS ACTIVE Info: LANGEVIN TEMPERATURE 295 Info: LANGEVIN DAMPING COEFFICIENTS DETERMINED FROM FILES Info: LANGEVIN DAMPING FILE: langevinDamping5.0.pdb Info: LANGEVIN DAMPING COLUMN: B 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 48 48 64 Info: PME MAXIMUM GRID SPACING 1.5 Info: Attempting to read FFTW data from FFTW_NAMD_2.6_Linux-i686-Clustermatic4-TCP.txt Info: Optimizing 6 FFT steps. 1... 2... 3... 4... 5... 6... Done. Info: Writing FFTW data to FFTW_NAMD_2.6_Linux-i686-Clustermatic4-TCP.txt Info: FULL ELECTROSTATIC EVALUATION FREQUENCY 4 Info: USING VERLET I (r-RESPA) MTS SCHEME. Info: C1 SPLITTING OF LONG RANGE ELECTROSTATICS Info: PLACING ATOMS IN PATCHES BY HYDROGEN GROUPS Info: NONBONDED FORCES EVALUATED EVERY 2 STEPS Info: RANDOM NUMBER SEED 1163417260 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB sample.pdb Info: STRUCTURE FILE sample.psf Info: PARAMETER file: CHARMM format! Info: PARAMETERS cornell.prm Info: PARAMETERS par_silicon_ions_NEW5.inp Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS Info: BINARY COORDINATES run0.restart.coor Info: SUMMARY OF PARAMETERS: Info: 96 BONDS Info: 229 ANGLES Info: 81 DIHEDRAL Info: 31 IMPROPER Info: 0 CROSSTERM Info: 62 VDW Info: 0 VDW_PAIRS Warning: VDW TYPE NAME NS MATCHES PARAMETER TYPE NAME N* Warning: VDW TYPE NAME NB MATCHES PARAMETER TYPE NAME N* Warning: VDW TYPE NAME N2 MATCHES PARAMETER TYPE NAME N* Warning: VDW TYPE NAME NC MATCHES PARAMETER TYPE NAME N* Warning: VDW TYPE NAME NA MATCHES PARAMETER TYPE NAME N* Info: **************************** Info: STRUCTURE SUMMARY: Info: 7832 ATOMS Info: 6869 BONDS Info: 8994 ANGLES Info: 732 DIHEDRALS Info: 45 IMPROPERS Info: 0 CROSSTERMS Info: 0 EXCLUSIONS Info: 1758 CONSTRAINTS Info: 23496 DEGREES OF FREEDOM Info: 3963 HYDROGEN GROUPS Info: TOTAL MASS = 77297.6 amu Info: TOTAL CHARGE = -0.000154442 e Info: ***************************** Info: Entering startup phase 0 with 7392 kB of memory in use. Info: Entering startup phase 1 with 7392 kB of memory in use. Info: Entering startup phase 2 with 7392 kB of memory in use. Info: Entering startup phase 3 with 7392 kB of memory in use. Info: PATCH GRID IS 1 (PERIODIC) BY 1 (PERIODIC) BY 3 (PERIODIC) Info: REMOVING COM VELOCITY -0.00410642 0.0139482 -0.290384 Info: LARGEST PATCH (0) HAS 2742 ATOMS Info: CREATING 969 COMPUTE OBJECTS Info: Entering startup phase 4 with 7592 kB of memory in use. Info: PME using 48 and 48 processors for FFT and reciprocal sum. Info: PME GRID LOCATIONS: 0 1 2 3 4 5 6 7 8 9 ... Info: PME TRANS LOCATIONS: 0 1 2 3 4 5 6 7 8 9 ... Info: Optimizing 4 FFT steps. 1... 2... 3... 4... Done. Info: Entering startup phase 5 with 7592 kB of memory in use. Info: Entering startup phase 6 with 7592 kB of memory in use. Measuring processor speeds... Done. Info: Entering startup phase 7 with 7592 kB of memory in use. Info: CREATING 969 COMPUTE OBJECTS Info: NONBONDED TABLE R-SQUARED SPACING: 0.0625 Info: NONBONDED TABLE SIZE: 769 POINTS Info: ABSOLUTE IMPRECISION IN FAST TABLE ENERGY: 4.3715e-16 AT 0.03125 Info: RELATIVE IMPRECISION IN FAST TABLE ENERGY: 1.00929e-16 AT 0.231756 Info: ABSOLUTE IMPRECISION IN FAST TABLE FORCE: 3.70577e-22 AT 11.9974 Info: RELATIVE IMPRECISION IN FAST TABLE FORCE: 2.80873e-16 AT 11.9138 Info: ABSOLUTE IMPRECISION IN SCOR TABLE ENERGY: 2.91168e-22 AT 11.9974 Info: RELATIVE IMPRECISION IN SCOR TABLE ENERGY: 6.16001e-17 AT 11.9974 Info: ABSOLUTE IMPRECISION IN SCOR TABLE FORCE: 1.98523e-22 AT 11.9974 Info: RELATIVE IMPRECISION IN SCOR TABLE FORCE: 8.0593e-16 AT 11.9138 Info: ABSOLUTE IMPRECISION IN VDWA TABLE ENERGY: 1.97215e-31 AT 11.8295 Info: RELATIVE IMPRECISION IN VDWA TABLE ENERGY: 6.72641e-14 AT 11.9138 Info: ABSOLUTE IMPRECISION IN VDWA TABLE FORCE: 8.32002e-32 AT 11.9974 Info: RELATIVE IMPRECISION IN VDWA TABLE FORCE: 1.83939e-15 AT 11.9138 Info: ABSOLUTE IMPRECISION IN VDWB TABLE ENERGY: 8.80495e-26 AT 11.9974 Info: RELATIVE IMPRECISION IN VDWB TABLE ENERGY: 7.56853e-15 AT 11.9138 Info: ABSOLUTE IMPRECISION IN VDWB TABLE FORCE: 5.16988e-26 AT 11.9138 Info: RELATIVE IMPRECISION IN VDWB TABLE FORCE: 7.96546e-16 AT 11.9138 Info: Entering startup phase 8 with 7592 kB of memory in use. Info: Finished startup with 7592 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 3023.0763 1087.7549 151.3549 6.1848 -244002.2220 5946.9593 1220.3084 -22030.3265 9228.6302 -245368.2797 395.3063 -245256.0326 -245256.0326 395.3063 11162.9522 6030.8842 82512.5189 11162.9522 6030.8842 OPENING EXTENDED SYSTEM TRAJECTORY FILE Info: Initial time: 48 CPUs 0.130123 s/step 1.50605 days/ns 7772 kB memory TIMING: 100 CPU: 0.24, 0.0024/step Wall: 14.1397, 0.13495/step, 3.74488 hours remaining, 7772 kB of memory in use. ENERGY: 100 5398.8365 1914.7218 198.9904 15.5623 -243737.4287 10567.7580 2157.3658 -40545.5134 14428.3773 -249601.3300 618.0362 -249480.1374 -249505.5132 544.5070 23951.9430 21735.3018 82512.5189 18148.7861 18134.5899 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 100 OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE AT STEP 100 WRITING COORDINATES TO RESTART FILE AT STEP 100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 100 FINISHED WRITING RESTART VELOCITIES LDB: LOAD: AVG 1.00524 MAX 8.82194 MSGS: TOTAL 51 MAXC 3 MAXP 17 None Info: Adjusted background load on 41 nodes. Info: 945 of 945 computes have background load > 0.633584 Info: 945 of 945 computes have background load > 0.760301 Info: 945 of 945 computes have background load > 0.887018 Info: 945 of 945 computes have background load > 1.01374 Info: 945 of 945 computes have background load > 1.14045 Info: 945 of 945 computes have background load > 1.26717 Info: 945 of 945 computes have background load > 1.39389 Info: 945 of 945 computes have background load > 1.5206 Info: 810 of 945 computes have background load > 1.64732 Info: 810 of 945 computes have background load > 1.77404 Info: 810 of 945 computes have background load > 1.90075 Info: 810 of 945 computes have background load > 2.02747 Info: 810 of 945 computes have background load > 2.15419 Info: 810 of 945 computes have background load > 2.2809 Info: 810 of 945 computes have background load > 2.40762 Info: 810 of 945 computes have background load > 2.53434 Info: 810 of 945 computes have background load > 2.66105 Info: 810 of 945 computes have background load > 2.78777 Info: 810 of 945 computes have background load > 2.91449 Info: 810 of 945 computes have background load > 3.04121 Info: 810 of 945 computes have background load > 3.16792 Info: 810 of 945 computes have background load > 3.29464 Info: 810 of 945 computes have background load > 3.42136 Info: 810 of 945 computes have background load > 3.54807 Info: 810 of 945 computes have background load > 3.67479 Info: 810 of 945 computes have background load > 3.80151 Info: 810 of 945 computes have background load > 3.92822 Info: 810 of 945 computes have background load > 4.05494 Info: 810 of 945 computes have background load > 4.18166 Info: 810 of 945 computes have background load > 4.30837 Info: 810 of 945 computes have background load > 4.43509 Info: 810 of 945 computes have background load > 4.56181 Info: 810 of 945 computes have background load > 4.68852 Info: 810 of 945 computes have background load > 4.81524 Info: 810 of 945 computes have background load > 4.94196 Info: 810 of 945 computes have background load > 5.06868 Info: 810 of 945 computes have background load > 5.19539 Info: 810 of 945 computes have background load > 5.32211 Info: 810 of 945 computes have background load > 5.44883 Info: 810 of 945 computes have background load > 5.57554 Info: 810 of 945 computes have background load > 5.70226 Info: 810 of 945 computes have background load > 5.82898 Info: 810 of 945 computes have background load > 5.95569 Info: 495 of 945 computes have background load > 6.08241 Info: 495 of 945 computes have background load > 6.20913 LDB: LOAD: AVG 1.26717 MAX 6.24136 MSGS: TOTAL 58 MAXC 3 MAXP 21 Alg7 Warning: 3 processors are overloaded due to high background load. LDB: LOAD: AVG 1.26717 MAX 6.24136 MSGS: TOTAL 58 MAXC 3 MAXP 21 Alg7 Info: Initial time: 48 CPUs 0.130872 s/step 1.51472 days/ns 8976 kB memory TIMING: 200 CPU: 0.52, 0.0028/step Wall: 27.9105, 0.137708/step, 3.81757 hours remaining, 8976 kB of memory in use. ENERGY: 200 6364.3792 2214.3848 222.4409 16.2923 -244260.7717 11379.5831 2494.8892 -49770.1488 16248.0054 -255090.9455 695.9796 -254977.3639 -254957.4123 653.0529 25538.7547 26157.0144 82512.5189 21116.3818 21183.9582 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 200 WRITING COORDINATES TO DCD FILE AT STEP 200 WRITING COORDINATES TO RESTART FILE AT STEP 200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 200 FINISHED WRITING RESTART VELOCITIES LDB: LOAD: AVG 1.41023 MAX 9.4501 MSGS: TOTAL 58 MAXC 3 MAXP 21 None Warning: 3 processors are overloaded due to high background load. LDB: LOAD: AVG 1.41023 MAX 9.4501 MSGS: TOTAL 58 MAXC 3 MAXP 21 Refine Info: Initial time: 48 CPUs 0.236712 s/step 2.73972 days/ns 9256 kB memory TIMING: 300 CPU: 1.44, 0.0092/step Wall: 52.0758, 0.241653/step, 6.69244 hours remaining, 9256 kB of memory in use. ENERGY: 300 6966.0439 2213.9651 249.3821 20.0032 -245052.3211 13041.7727 3024.9801 -59166.6556 17429.1581 -261273.6714 746.5740 -261154.5724 -261143.6983 721.8990 36642.5442 34922.8615 82512.5189 31286.5788 31297.4837 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 300 WRITING COORDINATES TO DCD FILE AT STEP 300 WRITING COORDINATES TO RESTART FILE AT STEP 300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 300 FINISHED WRITING RESTART VELOCITIES LDB: LOAD: AVG 1.31515 MAX 8.60245 MSGS: TOTAL 58 MAXC 3 MAXP 21 None Warning: 3 processors are overloaded due to high background load. LDB: LOAD: AVG 1.31515 MAX 8.60245 MSGS: TOTAL 58 MAXC 3 MAXP 21 Refine Info: Benchmark time: 48 CPUs 0.233244 s/step 2.69958 days/ns 9256 kB memory TIMING: 400 CPU: 2.26, 0.0082/step Wall: 75.8934, 0.238176/step, 6.58954 hours remaining, 9256 kB of memory in use. ENERGY: 400 7880.1680 2296.0542 238.0371 23.2024 -245592.8438 13808.5623 3524.2918 -68341.8233 17836.1674 -268328.1840 764.0081 -268199.9878 -268214.4223 752.5580 42506.6462 39373.6449 82512.5189 37743.8418 37709.3610 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 400 WRITING COORDINATES TO DCD FILE AT STEP 400 WRITING COORDINATES TO RESTART FILE AT STEP 400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 400 FINISHED WRITING RESTART VELOCITIES Info: Benchmark time: 48 CPUs 0.221003 s/step 2.5579 days/ns 9256 kB memory TIMING: 500 CPU: 3.13, 0.0087/step Wall: 97.9942, 0.221008/step, 6.10843 hours remaining, 9256 kB of memory in use. ENERGY: 500 9051.7904 2252.2066 232.5545 15.8222 -246622.6878 15281.9977 4042.3937 -77728.9293 18037.4662 -275437.3857 772.6307 -275304.2075 -275331.1795 770.5347 47453.8575 44809.9040 82512.5189 42566.9938 42542.4664 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 500 WRITING COORDINATES TO DCD FILE AT STEP 500 WRITING COORDINATES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART VELOCITIES Info: Benchmark time: 48 CPUs 0.228 s/step 2.63889 days/ns 9272 kB memory TIMING: 600 CPU: 4.08, 0.0095/step Wall: 120.795, 0.228006/step, 6.29549 hours remaining, 9272 kB of memory in use. ENERGY: 600 9686.2011 2136.9348 275.2174 26.4043 -247166.3375 15791.0757 4336.0721 -85857.5948 17930.7339 -282841.2929 768.0589 -282712.8020 -282710.8905 772.1936 50135.3686 48975.0226 82512.5189 47216.8169 47226.4120 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 600 WRITING COORDINATES TO DCD FILE AT STEP 600 WRITING COORDINATES TO RESTART FILE AT STEP 600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 600 FINISHED WRITING RESTART VELOCITIES TIMING: 700 CPU: 4.9, 0.0082/step Wall: 142.921, 0.221267/step, 6.10328 hours remaining, 9276 kB of memory in use. ENERGY: 700 10371.0202 2239.5882 261.9926 26.4372 -247824.6608 16685.0807 4736.5649 -94209.6677 17446.7236 -290266.9211 747.3264 -290140.3732 -290120.6000 759.3290 54653.0546 53883.4999 82512.5189 52198.0437 52215.9447 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 700 WRITING COORDINATES TO DCD FILE AT STEP 700 WRITING COORDINATES TO RESTART FILE AT STEP 700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 700 FINISHED WRITING RESTART VELOCITIES TIMING: 800 CPU: 5.72, 0.0082/step Wall: 164.503, 0.215813/step, 5.94684 hours remaining, 9296 kB of memory in use. ENERGY: 800 10767.1358 2219.6672 247.4007 27.5264 -248438.1506 17836.4368 4860.3578 -101407.0312 16618.6555 -297268.0017 711.8563 -297136.5845 -297127.0144 731.2445 61407.6965 59742.5539 82512.5189 56716.9046 56721.8136 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 800 WRITING COORDINATES TO DCD FILE AT STEP 800 WRITING COORDINATES TO RESTART FILE AT STEP 800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 800 FINISHED WRITING RESTART VELOCITIES TIMING: 900 CPU: 6.56, 0.0084/step Wall: 186.758, 0.222557/step, 6.12649 hours remaining, 9296 kB of memory in use. ENERGY: 900 11077.0130 2219.1060 219.5593 19.1672 -248766.6366 17957.3557 5052.5937 -108506.8232 16908.5897 -303820.0752 724.2756 -303689.0022 -303683.1115 721.2214 63813.4175 61724.7550 82512.5189 60224.2301 60219.1173 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 900 WRITING COORDINATES TO DCD FILE AT STEP 900 WRITING COORDINATES TO RESTART FILE AT STEP 900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 900 FINISHED WRITING RESTART VELOCITIES TIMING: 1000 CPU: 8.87, 0.0231/step Wall: 208.951, 0.22193/step, 6.10309 hours remaining, 9296 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1000 11747.9382 2280.8598 286.9882 31.8118 -249298.4144 18240.7646 5496.7297 -115913.0496 16627.0659 -310499.3058 712.2166 -310360.1471 -310375.9290 720.2904 65552.5658 63761.2679 82512.5189 61886.5436 61876.9079 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1000 WRITING COORDINATES TO DCD FILE AT STEP 1000 WRITING COORDINATES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART VELOCITIES TIMING: 1100 CPU: 9.74, 0.0087/step Wall: 230.823, 0.218712/step, 6.0085 hours remaining, 9440 kB of memory in use. ENERGY: 1100 11941.9264 2339.0530 281.2568 25.5403 -249753.1245 18514.1386 5494.3007 -122961.7214 17066.4779 -317052.1521 731.0387 -316919.9881 -316900.3811 730.5511 68686.8292 66981.5869 82512.5189 65192.7592 65211.4176 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1100 WRITING COORDINATES TO DCD FILE AT STEP 1100 WRITING COORDINATES TO RESTART FILE AT STEP 1100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1100 FINISHED WRITING RESTART VELOCITIES TIMING: 1200 CPU: 10.49, 0.0075/step Wall: 253.414, 0.225918/step, 6.2002 hours remaining, 9440 kB of memory in use. ENERGY: 1200 12011.2005 2184.0497 244.2218 27.2334 -249500.9565 18562.9680 5558.9628 -129389.1261 16842.5075 -323458.9390 721.4450 -323322.8822 -323309.9567 731.9550 70244.3946 68717.6599 82512.5189 68377.6113 68385.4744 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1200 WRITING COORDINATES TO DCD FILE AT STEP 1200 WRITING COORDINATES TO RESTART FILE AT STEP 1200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1200 FINISHED WRITING RESTART VELOCITIES TIMING: 1300 CPU: 11.27, 0.0078/step Wall: 275.83, 0.224158/step, 6.14565 hours remaining, 9440 kB of memory in use. ENERGY: 1300 12428.1661 2209.9577 274.3612 27.1900 -250355.7502 19257.7875 5616.5972 -135717.6283 16357.9244 -329901.3943 700.6879 -329762.7511 -329761.6664 706.7408 74053.1259 72036.4750 82512.5189 70850.2875 70837.8155 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1300 WRITING COORDINATES TO DCD FILE AT STEP 1300 WRITING COORDINATES TO RESTART FILE AT STEP 1300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1300 FINISHED WRITING RESTART VELOCITIES TIMING: 1400 CPU: 12.12, 0.0085/step Wall: 295.916, 0.200858/step, 5.50129 hours remaining, 9440 kB of memory in use. ENERGY: 1400 12707.5753 2171.6465 308.5838 19.5030 -250496.7476 19193.1779 5868.8283 -142137.3611 16273.0873 -336091.7066 697.0540 -335961.3578 -335937.0780 695.1083 73898.4239 73488.4480 82512.5189 73025.0851 73036.8655 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1400 WRITING COORDINATES TO DCD FILE AT STEP 1400 WRITING COORDINATES TO RESTART FILE AT STEP 1400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1400 FINISHED WRITING RESTART VELOCITIES TIMING: 1500 CPU: 12.94, 0.0082/step Wall: 317.597, 0.216814/step, 5.93226 hours remaining, 9444 kB of memory in use. ENERGY: 1500 12911.3629 2163.0530 287.4583 25.7015 -250698.3790 19323.3996 5919.9111 -148281.5515 16338.7577 -342010.2863 699.8669 -341877.1928 -341867.5130 697.2226 78456.9430 76600.4391 82512.5189 75707.8658 75703.6675 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1500 WRITING COORDINATES TO DCD FILE AT STEP 1500 WRITING COORDINATES TO RESTART FILE AT STEP 1500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1500 FINISHED WRITING RESTART VELOCITIES TIMING: 1600 CPU: 13.85, 0.0091/step Wall: 339.769, 0.221716/step, 6.06025 hours remaining, 9444 kB of memory in use. ENERGY: 1600 12899.0574 2075.7132 261.5156 18.0202 -250807.2626 19710.9238 6001.8699 -154392.6397 16041.4902 -348191.3119 687.1336 -348056.4887 -348052.6920 700.2659 80898.3307 78749.4384 82512.5189 77510.7211 77508.4308 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1600 WRITING COORDINATES TO DCD FILE AT STEP 1600 WRITING COORDINATES TO RESTART FILE AT STEP 1600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1600 FINISHED WRITING RESTART VELOCITIES TIMING: 1700 CPU: 14.69, 0.0084/step Wall: 360.735, 0.20966/step, 5.7249 hours remaining, 9444 kB of memory in use. ENERGY: 1700 13078.8876 2145.8336 278.3423 18.5240 -250987.5398 19645.9986 5966.7934 -160872.9870 16805.7286 -353920.4187 719.8695 -353787.9596 -353777.2713 707.0444 83028.5702 81006.8368 82512.5189 79085.9182 79090.3308 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1700 WRITING COORDINATES TO DCD FILE AT STEP 1700 WRITING COORDINATES TO RESTART FILE AT STEP 1700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1700 FINISHED WRITING RESTART VELOCITIES TIMING: 1800 CPU: 15.4, 0.0071/step Wall: 381.79, 0.210544/step, 5.74317 hours remaining, 9444 kB of memory in use. ENERGY: 1800 13238.5309 2096.6996 281.0921 22.5171 -251014.2654 20097.4147 6025.6817 -167111.1588 16204.4068 -360159.0813 694.1121 -360027.3383 -360021.4501 704.3594 86480.8305 84421.5093 82512.5189 83250.7359 83239.4334 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1800 WRITING COORDINATES TO DCD FILE AT STEP 1800 WRITING COORDINATES TO RESTART FILE AT STEP 1800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1800 FINISHED WRITING RESTART VELOCITIES TIMING: 1900 CPU: 16.26, 0.0086/step Wall: 402.425, 0.206354/step, 5.62314 hours remaining, 9444 kB of memory in use. ENERGY: 1900 13508.2543 2138.1505 237.3521 13.7876 -251266.5056 19977.6188 6334.2464 -173006.5733 15812.9290 -366250.7402 677.3432 -366118.0615 -366123.2471 697.6840 87017.9275 85616.4692 82512.5189 84620.7109 84626.9638 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1900 WRITING COORDINATES TO DCD FILE AT STEP 1900 WRITING COORDINATES TO RESTART FILE AT STEP 1900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1900 FINISHED WRITING RESTART VELOCITIES TIMING: 2000 CPU: 17.23, 0.0097/step Wall: 424.063, 0.216383/step, 5.89043 hours remaining, 9448 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2000 13660.9693 2121.6948 230.6806 10.2126 -251300.9016 20275.7293 6329.4291 -178838.6493 15365.3118 -372145.5235 658.1696 -372018.4500 -372004.0020 668.8441 88628.1537 87522.3935 82512.5189 86359.2492 86368.6798 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2000 WRITING COORDINATES TO DCD FILE AT STEP 2000 WRITING COORDINATES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART VELOCITIES TIMING: 2100 CPU: 18.1, 0.0087/step Wall: 445.975, 0.219114/step, 5.95868 hours remaining, 9448 kB of memory in use. ENERGY: 2100 13921.7585 2150.9561 249.6995 14.9218 -251093.4404 19933.6093 6373.4187 -184425.4725 15301.9043 -377572.6448 655.4536 -377445.0990 -377433.3720 649.0369 89639.6167 88246.0460 82512.5189 88382.0310 88378.1212 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2100 WRITING COORDINATES TO DCD FILE AT STEP 2100 WRITING COORDINATES TO RESTART FILE AT STEP 2100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2100 FINISHED WRITING RESTART VELOCITIES TIMING: 2200 CPU: 18.9, 0.008/step Wall: 467.312, 0.213376/step, 5.79672 hours remaining, 9448 kB of memory in use. ENERGY: 2200 14115.7854 2092.6375 244.0863 20.3125 -250790.2727 19745.7914 6501.3994 -189944.2630 15273.3716 -382741.1516 654.2314 -382600.8193 -382629.3916 649.2922 90818.5722 88923.6575 82512.5189 89035.2427 89029.1420 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2200 WRITING COORDINATES TO DCD FILE AT STEP 2200 WRITING COORDINATES TO RESTART FILE AT STEP 2200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2200 FINISHED WRITING RESTART VELOCITIES TIMING: 2300 CPU: 19.75, 0.0085/step Wall: 488.622, 0.213098/step, 5.78325 hours remaining, 9448 kB of memory in use. ENERGY: 2300 14375.6062 2224.5189 252.7614 20.6006 -250586.1236 19840.9773 6472.0884 -195391.6780 14988.5319 -387802.7170 642.0303 -387660.7100 -387684.8955 651.5815 91599.4351 89763.7081 82512.5189 90105.7251 90096.6727 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2300 WRITING COORDINATES TO DCD FILE AT STEP 2300 WRITING COORDINATES TO RESTART FILE AT STEP 2300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2300 FINISHED WRITING RESTART VELOCITIES TIMING: 2400 CPU: 20.56, 0.0081/step Wall: 510.498, 0.218755/step, 5.93069 hours remaining, 9448 kB of memory in use. ENERGY: 2400 14014.2737 2196.2991 264.5364 23.3225 -250932.0169 19754.4125 6566.1941 -199980.8383 14990.9880 -393102.8289 642.1355 -392972.2830 -392954.9030 637.4561 91993.7558 90575.7147 82512.5189 90554.8592 90535.9677 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2400 WRITING COORDINATES TO DCD FILE AT STEP 2400 WRITING COORDINATES TO RESTART FILE AT STEP 2400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2400 FINISHED WRITING RESTART VELOCITIES TIMING: 2500 CPU: 21.38, 0.0082/step Wall: 532.023, 0.215257/step, 5.82986 hours remaining, 9448 kB of memory in use. ENERGY: 2500 14110.9435 2180.8059 271.0397 30.1076 -251177.6020 19771.1464 6574.9436 -205138.8329 15090.9891 -398286.4592 646.4191 -398161.2669 -398131.9570 640.0673 93368.2002 91801.9564 82512.5189 91440.1454 91455.6426 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2500 WRITING COORDINATES TO DCD FILE AT STEP 2500 WRITING COORDINATES TO RESTART FILE AT STEP 2500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2500 FINISHED WRITING RESTART VELOCITIES TIMING: 2600 CPU: 22.31, 0.0093/step Wall: 553.631, 0.216075/step, 5.84602 hours remaining, 9448 kB of memory in use. ENERGY: 2600 14220.2505 2127.8440 252.1631 15.1874 -251657.5608 20055.8016 6566.3379 -210990.4298 15940.0080 -403470.3980 682.7866 -403337.9479 -403340.8246 659.8888 98504.1482 96598.7968 82512.5189 93928.3118 93929.0304 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2600 WRITING COORDINATES TO DCD FILE AT STEP 2600 WRITING COORDINATES TO RESTART FILE AT STEP 2600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2600 FINISHED WRITING RESTART VELOCITIES TIMING: 2700 CPU: 23.23, 0.0092/step Wall: 574.266, 0.20635/step, 5.57718 hours remaining, 9448 kB of memory in use. ENERGY: 2700 14197.8902 2125.1687 239.5537 13.0679 -251276.6726 20505.8286 6585.8615 -217049.0459 15672.2247 -408986.1233 671.3162 -408852.0581 -408861.0344 678.1958 99974.5688 98715.2127 82512.5189 98090.3148 98083.8264 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2700 WRITING COORDINATES TO DCD FILE AT STEP 2700 WRITING COORDINATES TO RESTART FILE AT STEP 2700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2700 FINISHED WRITING RESTART VELOCITIES TIMING: 2800 CPU: 24.15, 0.0092/step Wall: 596.176, 0.219098/step, 5.91565 hours remaining, 9448 kB of memory in use. ENERGY: 2800 14401.8042 2207.7572 239.7782 14.4743 -251226.9187 20018.2827 6705.2207 -222619.0067 15803.9876 -414454.6203 676.9602 -414322.8240 -414327.4825 673.9551 99068.8525 97407.0900 82512.5189 98572.2248 98582.8408 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2800 WRITING COORDINATES TO DCD FILE AT STEP 2800 WRITING COORDINATES TO RESTART FILE AT STEP 2800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2800 FINISHED WRITING RESTART VELOCITIES TIMING: 2900 CPU: 24.98, 0.0083/step Wall: 617.707, 0.215313/step, 5.80748 hours remaining, 9448 kB of memory in use. ENERGY: 2900 14572.1957 2197.9657 244.0495 13.8698 -251253.7924 19961.9507 6736.7482 -228479.8132 15952.8801 -420053.9459 683.3380 -419920.9458 -419928.8186 680.4817 100773.9135 99232.9541 82512.5189 98212.7066 98199.8158 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2900 WRITING COORDINATES TO DCD FILE AT STEP 2900 WRITING COORDINATES TO RESTART FILE AT STEP 2900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2900 FINISHED WRITING RESTART VELOCITIES TIMING: 3000 CPU: 25.77, 0.0079/step Wall: 638.136, 0.204295/step, 5.50461 hours remaining, 9448 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3000 14133.6003 2189.3173 212.1597 16.3724 -251214.6710 20294.3966 6695.8182 -234068.2926 15912.7326 -425828.5664 681.6183 -425697.4528 -425696.8020 681.9009 103780.3817 102850.2076 82512.5189 101803.2192 101816.7940 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3000 WRITING COORDINATES TO DCD FILE AT STEP 3000 WRITING COORDINATES TO RESTART FILE AT STEP 3000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3000 FINISHED WRITING RESTART VELOCITIES TIMING: 3100 CPU: 26.7, 0.0093/step Wall: 659.164, 0.210273/step, 5.65984 hours remaining, 9448 kB of memory in use. ENERGY: 3100 14295.0472 2123.2890 220.7474 15.4886 -251258.0403 20575.0852 6655.7395 -240524.1487 16444.7152 -431452.0769 704.4056 -431319.2864 -431323.2369 697.9284 106794.7857 105653.6473 82512.5189 104258.7542 104265.7500 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3100 WRITING COORDINATES TO DCD FILE AT STEP 3100 WRITING COORDINATES TO RESTART FILE AT STEP 3100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3100 FINISHED WRITING RESTART VELOCITIES TIMING: 3200 CPU: 27.58, 0.0088/step Wall: 680.63, 0.214669/step, 5.7722 hours remaining, 9448 kB of memory in use. ENERGY: 3200 14646.2216 2051.4758 223.1641 13.6134 -251003.4953 20510.0798 6745.5771 -246642.5612 15917.9583 -437537.9664 681.8421 -437402.4150 -437409.4145 697.9120 108180.8375 106308.9946 82512.5189 105811.1114 105818.6846 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3200 WRITING COORDINATES TO DCD FILE AT STEP 3200 WRITING COORDINATES TO RESTART FILE AT STEP 3200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3200 FINISHED WRITING RESTART VELOCITIES TIMING: 3300 CPU: 28.5, 0.0092/step Wall: 702.066, 0.214357/step, 5.75787 hours remaining, 9448 kB of memory in use. ENERGY: 3300 14797.3704 1981.1030 210.1675 8.3554 -251063.1781 20293.5718 6815.6444 -251975.3860 15632.4894 -443299.8622 669.6141 -443170.4188 -443164.5932 674.5395 109490.6365 107448.5001 82512.5189 106552.6202 106543.6232 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3300 WRITING COORDINATES TO DCD FILE AT STEP 3300 WRITING COORDINATES TO RESTART FILE AT STEP 3300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3300 FINISHED WRITING RESTART VELOCITIES TIMING: 3400 CPU: 29.38, 0.0088/step Wall: 724.615, 0.225488/step, 6.05059 hours remaining, 9448 kB of memory in use. ENERGY: 3400 14942.3303 2104.8254 198.9369 8.9094 -251225.2981 20260.9792 6886.1118 -257536.7032 15433.6876 -448926.2208 661.0985 -448789.3475 -448814.5337 670.1881 111185.8541 109136.2092 82512.5189 108242.2388 108256.6407 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3400 WRITING COORDINATES TO DCD FILE AT STEP 3400 WRITING COORDINATES TO RESTART FILE AT STEP 3400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3400 FINISHED WRITING RESTART VELOCITIES TIMING: 3500 CPU: 30.31, 0.0093/step Wall: 746.596, 0.219808/step, 5.89209 hours remaining, 9448 kB of memory in use. ENERGY: 3500 14932.5357 2200.9410 195.8932 8.6043 -251488.9958 20576.6040 6754.6021 -263128.1504 15760.6858 -454187.2802 675.1054 -454056.6665 -454057.9408 674.8881 113608.2219 111777.9523 82512.5189 110508.4707 110505.4698 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3500 WRITING COORDINATES TO DCD FILE AT STEP 3500 WRITING COORDINATES TO RESTART FILE AT STEP 3500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3500 FINISHED WRITING RESTART VELOCITIES TIMING: 3600 CPU: 31.21, 0.009/step Wall: 768.645, 0.220496/step, 5.90438 hours remaining, 9448 kB of memory in use. ENERGY: 3600 15126.7821 2269.4685 216.2224 11.3470 -251461.5570 20621.9298 6874.1905 -268846.5771 15737.7167 -459450.4770 674.1215 -459318.4473 -459325.0770 683.8762 113276.0060 112703.6914 82512.5189 112039.0002 112035.2309 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3600 WRITING COORDINATES TO DCD FILE AT STEP 3600 WRITING COORDINATES TO RESTART FILE AT STEP 3600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3600 FINISHED WRITING RESTART VELOCITIES TIMING: 3700 CPU: 32.08, 0.0087/step Wall: 791.129, 0.224833/step, 6.01429 hours remaining, 9448 kB of memory in use. ENERGY: 3700 15203.1890 2102.4606 194.2692 7.9020 -251385.9327 20378.1476 6865.3660 -273731.4586 15202.1887 -465163.8682 651.1823 -465029.3698 -465036.6173 669.9244 113316.7437 112803.6239 82512.5189 112543.3738 112564.0010 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3700 WRITING COORDINATES TO DCD FILE AT STEP 3700 WRITING COORDINATES TO RESTART FILE AT STEP 3700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3700 FINISHED WRITING RESTART VELOCITIES TIMING: 3800 CPU: 32.88, 0.008/step Wall: 812.643, 0.21514/step, 5.74902 hours remaining, 9448 kB of memory in use. ENERGY: 3800 15050.8551 2138.6328 192.0840 6.2748 -251511.3706 20373.4196 6911.0834 -278886.3897 15394.3876 -470331.0230 659.4151 -470195.9927 -470206.0867 655.3795 116610.6510 113989.2082 82512.5189 113380.8361 113366.4347 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3800 WRITING COORDINATES TO DCD FILE AT STEP 3800 WRITING COORDINATES TO RESTART FILE AT STEP 3800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3800 FINISHED WRITING RESTART VELOCITIES TIMING: 3900 CPU: 33.74, 0.0086/step Wall: 834.04, 0.213969/step, 5.71178 hours remaining, 9448 kB of memory in use. ENERGY: 3900 15071.1359 2092.9056 211.5701 11.5580 -251486.9668 20713.5964 6934.1627 -284518.6261 15241.6813 -475728.9828 652.8739 -475593.8431 -475600.7239 667.8850 119129.4396 117191.6004 82512.5189 116143.9937 116120.9955 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3900 WRITING COORDINATES TO DCD FILE AT STEP 3900 WRITING COORDINATES TO RESTART FILE AT STEP 3900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3900 FINISHED WRITING RESTART VELOCITIES TIMING: 4000 CPU: 34.68, 0.0094/step Wall: 855.01, 0.209704/step, 5.59212 hours remaining, 9448 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4000 15229.8809 2061.9418 212.9086 13.2623 -251669.3437 20875.4978 7027.2791 -289329.4242 14575.1461 -481002.8514 624.3230 -480867.8494 -480872.5342 640.1607 119389.4931 117904.9367 82512.5189 117614.1981 117630.0176 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4000 WRITING COORDINATES TO DCD FILE AT STEP 4000 WRITING COORDINATES TO RESTART FILE AT STEP 4000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4000 FINISHED WRITING RESTART VELOCITIES TIMING: 4100 CPU: 35.57, 0.0089/step Wall: 877.722, 0.227124/step, 6.05033 hours remaining, 9448 kB of memory in use. ENERGY: 4100 15384.6119 2076.8408 186.4737 7.8567 -251562.6166 20850.7589 7124.3418 -294927.9234 15030.7095 -485828.9467 643.8370 -485693.1664 -485699.8238 639.8529 120216.1846 118999.0565 82512.5189 118238.5340 118234.6041 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4100 WRITING COORDINATES TO DCD FILE AT STEP 4100 WRITING COORDINATES TO RESTART FILE AT STEP 4100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4100 FINISHED WRITING RESTART VELOCITIES TIMING: 4200 CPU: 36.6, 0.0103/step Wall: 901.052, 0.233292/step, 6.20815 hours remaining, 9448 kB of memory in use. ENERGY: 4200 15454.8369 2085.6582 226.5513 11.5840 -251333.5686 20516.9683 7070.2657 -300200.1828 14866.8683 -491301.0187 636.8189 -491171.2462 -491153.4351 646.4538 119922.4287 118995.7996 82512.5189 118357.6492 118372.3586 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4200 WRITING COORDINATES TO DCD FILE AT STEP 4200 WRITING COORDINATES TO RESTART FILE AT STEP 4200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4200 FINISHED WRITING RESTART VELOCITIES TIMING: 4300 CPU: 38.93, 0.0233/step Wall: 923.695, 0.226438/step, 6.01947 hours remaining, 9448 kB of memory in use. ENERGY: 4300 15395.7424 2016.0490 228.6570 8.5063 -251971.2654 20881.8320 7052.4754 -305634.4536 15574.5247 -496447.9322 667.1312 -496311.4148 -496322.1663 655.7241 124473.9619 122913.8292 82512.5189 121769.3879 121762.5572 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4300 WRITING COORDINATES TO DCD FILE AT STEP 4300 WRITING COORDINATES TO RESTART FILE AT STEP 4300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4300 FINISHED WRITING RESTART VELOCITIES LDB: LOAD: AVG 1.33953 MAX 8.92714 MSGS: TOTAL 58 MAXC 3 MAXP 21 None Warning: 3 processors are overloaded due to high background load. LDB: LOAD: AVG 1.33953 MAX 8.92714 MSGS: TOTAL 58 MAXC 3 MAXP 21 Refine TIMING: 4400 CPU: 39.85, 0.0092/step Wall: 945.905, 0.222098/step, 5.89793 hours remaining, 9448 kB of memory in use. ENERGY: 4400 15301.1396 2076.8317 237.6271 13.4920 -252200.6480 21176.2519 7080.2150 -310665.8801 15002.8054 -501978.1654 642.6417 -501847.5838 -501842.2105 660.8984 126856.8472 125035.5103 82512.5189 123979.2966 123971.5651 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4400 WRITING COORDINATES TO DCD FILE AT STEP 4400 WRITING COORDINATES TO RESTART FILE AT STEP 4400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4400 FINISHED WRITING RESTART VELOCITIES TIMING: 4500 CPU: 40.81, 0.0096/step Wall: 967.171, 0.212657/step, 5.64131 hours remaining, 9448 kB of memory in use. ENERGY: 4500 15130.8049 2151.9171 249.1885 9.1227 -251995.1237 20922.3280 7044.5318 -314936.8146 14292.3055 -507131.7398 612.2076 -506998.9756 -507010.1778 634.9483 127224.3360 125425.9417 82512.5189 124764.4195 124758.3348 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4500 WRITING COORDINATES TO DCD FILE AT STEP 4500 WRITING COORDINATES TO RESTART FILE AT STEP 4500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4500 FINISHED WRITING RESTART VELOCITIES TIMING: 4600 CPU: 41.69, 0.0088/step Wall: 988.877, 0.217058/step, 5.75204 hours remaining, 9448 kB of memory in use. ENERGY: 4600 15296.0397 2157.5462 229.5119 19.9406 -252398.8241 20564.4141 7115.7185 -319355.9991 14296.7741 -512074.8782 612.3990 -511943.7125 -511953.9582 611.6428 126664.5474 124969.3259 82512.5189 124561.6770 124559.5761 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4600 WRITING COORDINATES TO DCD FILE AT STEP 4600 WRITING COORDINATES TO RESTART FILE AT STEP 4600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4600 FINISHED WRITING RESTART VELOCITIES TIMING: 4700 CPU: 42.65, 0.0096/step Wall: 1010.32, 0.214399/step, 5.67562 hours remaining, 9448 kB of memory in use. ENERGY: 4700 15010.3547 2157.9830 219.4863 7.1698 -252563.4605 20809.7811 6934.4834 -324103.2272 14431.9026 -517095.5269 618.1872 -516969.5505 -516960.5783 614.8672 128216.6781 127418.5822 82512.5189 126009.9970 126036.1770 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4700 WRITING COORDINATES TO DCD FILE AT STEP 4700 WRITING COORDINATES TO RESTART FILE AT STEP 4700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4700 FINISHED WRITING RESTART VELOCITIES TIMING: 4800 CPU: 43.63, 0.0098/step Wall: 1031.46, 0.211421/step, 5.59092 hours remaining, 9448 kB of memory in use. ENERGY: 4800 14865.6035 2188.0831 207.9846 6.6484 -252260.0821 20544.3433 6961.3803 -329200.7728 14746.6848 -521940.1268 631.6709 -521811.8579 -521811.1091 626.7270 130474.4043 128527.2385 82512.5189 127966.8030 127965.9764 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4800 WRITING COORDINATES TO DCD FILE AT STEP 4800 WRITING COORDINATES TO RESTART FILE AT STEP 4800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4800 FINISHED WRITING RESTART VELOCITIES TIMING: 4900 CPU: 44.61, 0.0098/step Wall: 1052.71, 0.21256/step, 5.61513 hours remaining, 9448 kB of memory in use. ENERGY: 4900 14926.3646 2123.4620 222.0151 9.0264 -252496.3697 20571.9435 6902.2421 -333936.1344 14975.6260 -526701.8244 641.4775 -526571.9477 -526578.0939 640.6295 131509.5067 129551.5395 82512.5189 129406.0530 129404.5844 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4900 WRITING COORDINATES TO DCD FILE AT STEP 4900 WRITING COORDINATES TO RESTART FILE AT STEP 4900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4900 FINISHED WRITING RESTART VELOCITIES TIMING: 5000 CPU: 45.5, 0.0089/step Wall: 1074.18, 0.214695/step, 5.66557 hours remaining, 9448 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5000 15010.2327 2141.3231 208.8673 12.6548 -252655.9753 20583.4303 6962.5586 -339378.9333 15320.5863 -531795.2554 656.2538 -531661.3605 -531687.1016 653.0319 132716.8111 131163.5202 82512.5189 129154.6014 129151.8268 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5000 WRITING COORDINATES TO DCD FILE AT STEP 5000 WRITING COORDINATES TO RESTART FILE AT STEP 5000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5000 FINISHED WRITING RESTART VELOCITIES TIMING: 5100 CPU: 46.44, 0.0094/step Wall: 1096.06, 0.218733/step, 5.76604 hours remaining, 9448 kB of memory in use. ENERGY: 5100 14811.5050 2078.4100 207.3746 8.4537 -252422.9530 20324.5587 6880.3520 -344232.1774 15344.9141 -536999.5622 657.2959 -536870.0946 -536880.8726 651.8797 134042.8280 132445.6279 82512.5189 131609.8389 131614.5871 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5100 WRITING COORDINATES TO DCD FILE AT STEP 5100 WRITING COORDINATES TO RESTART FILE AT STEP 5100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5100 FINISHED WRITING RESTART VELOCITIES TIMING: 5200 CPU: 47.33, 0.0089/step Wall: 1117.61, 0.215518/step, 5.67529 hours remaining, 9448 kB of memory in use. ENERGY: 5200 15022.4770 2080.8594 205.9789 7.5931 -252222.0549 20148.6024 6849.6203 -350162.3523 16114.6796 -541954.5965 690.2686 -541830.5064 -541824.5676 670.4868 136078.1843 134307.4020 82512.5189 132903.0448 132889.5073 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5200 WRITING COORDINATES TO DCD FILE AT STEP 5200 WRITING COORDINATES TO RESTART FILE AT STEP 5200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5200 FINISHED WRITING RESTART VELOCITIES TIMING: 5300 CPU: 48.34, 0.0101/step Wall: 1139.14, 0.215328/step, 5.66432 hours remaining, 9448 kB of memory in use. ENERGY: 5300 14774.4017 2071.6976 233.8529 20.8839 -251861.1826 20044.2357 6815.3994 -355897.6823 16403.5134 -547394.8802 702.6407 -547269.1291 -547265.9117 694.2770 137405.7219 136406.8085 82512.5189 135629.3005 135643.5825 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5300 WRITING COORDINATES TO DCD FILE AT STEP 5300 WRITING COORDINATES TO RESTART FILE AT STEP 5300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5300 FINISHED WRITING RESTART VELOCITIES TIMING: 5400 CPU: 49.14, 0.008/step Wall: 1161.75, 0.226093/step, 5.94122 hours remaining, 9448 kB of memory in use. ENERGY: 5400 14926.6804 2073.8276 206.0561 11.5104 -251688.8518 20152.0897 6805.3304 -362012.8224 16554.7886 -552971.3910 709.1206 -552839.6249 -552854.2071 705.9148 139509.6164 138081.2825 82512.5189 137857.0682 137877.8250 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5400 WRITING COORDINATES TO DCD FILE AT STEP 5400 WRITING COORDINATES TO RESTART FILE AT STEP 5400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5400 FINISHED WRITING RESTART VELOCITIES TIMING: 5500 CPU: 49.93, 0.0079/step Wall: 1183.61, 0.218567/step, 5.73739 hours remaining, 9448 kB of memory in use. ENERGY: 5500 14986.7049 2089.8545 228.1488 12.2130 -251896.7930 20883.9485 6911.5838 -368157.1068 16380.4124 -558561.0337 701.6512 -558419.5127 -558457.6527 719.4610 143228.3506 141042.8410 82512.5189 139506.2280 139487.9765 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5500 WRITING COORDINATES TO DCD FILE AT STEP 5500 WRITING COORDINATES TO RESTART FILE AT STEP 5500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5500 FINISHED WRITING RESTART VELOCITIES TIMING: 5600 CPU: 50.72, 0.0079/step Wall: 1206.31, 0.227044/step, 5.9536 hours remaining, 9448 kB of memory in use. ENERGY: 5600 15131.7234 2097.1521 219.6057 12.7044 -251752.9869 20389.3148 7052.3584 -374309.0988 16772.7206 -564386.5062 718.4556 -564251.7065 -564263.2761 715.0055 142266.6057 140739.7210 82512.5189 140628.2412 140615.8422 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5600 WRITING COORDINATES TO DCD FILE AT STEP 5600 WRITING COORDINATES TO RESTART FILE AT STEP 5600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5600 FINISHED WRITING RESTART VELOCITIES TIMING: 5700 CPU: 51.73, 0.0101/step Wall: 1229.39, 0.230762/step, 6.0447 hours remaining, 9448 kB of memory in use. ENERGY: 5700 15064.1701 2248.3821 189.5171 7.4997 -251765.0919 20881.5243 6933.3996 -380198.7466 16424.0227 -570215.3230 703.5193 -570084.5430 -570078.6283 718.1912 145829.2574 144582.6386 82512.5189 142860.5437 142871.6875 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5700 WRITING COORDINATES TO DCD FILE AT STEP 5700 WRITING COORDINATES TO RESTART FILE AT STEP 5700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5700 FINISHED WRITING RESTART VELOCITIES TIMING: 5800 CPU: 52.52, 0.0079/step Wall: 1252.12, 0.227281/step, 5.94718 hours remaining, 9448 kB of memory in use. ENERGY: 5800 14799.6348 2170.9325 219.9575 17.1010 -251437.6966 19809.0608 6824.6255 -385199.9641 16474.4338 -576321.9147 705.6786 -576190.7019 -576188.5238 712.1937 143457.7152 142218.3859 82512.5189 143757.5073 143779.7008 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5800 WRITING COORDINATES TO DCD FILE AT STEP 5800 WRITING COORDINATES TO RESTART FILE AT STEP 5800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5800 FINISHED WRITING RESTART VELOCITIES TIMING: 5900 CPU: 53.44, 0.0092/step Wall: 1274.47, 0.223535/step, 5.84296 hours remaining, 9448 kB of memory in use. ENERGY: 5900 14801.3856 2130.7920 232.7924 16.2843 -251759.6509 20404.7073 6729.9084 -391264.0461 16684.3343 -582023.4926 714.6696 -581895.2085 -581888.9134 703.0732 147658.9249 145977.1961 82512.5189 143637.4628 143623.0035 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5900 WRITING COORDINATES TO DCD FILE AT STEP 5900 WRITING COORDINATES TO RESTART FILE AT STEP 5900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5900 FINISHED WRITING RESTART VELOCITIES TIMING: 6000 CPU: 54.28, 0.0084/step Wall: 1297.75, 0.232823/step, 6.07926 hours remaining, 9448 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6000 14558.7626 2224.9830 217.5081 14.1972 -251830.5005 20363.8279 6843.9470 -396880.5761 16634.2376 -587853.6133 712.5238 -587725.2487 -587717.7833 709.3700 149596.8863 148197.8011 82512.5189 147318.2729 147300.8540 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6000 WRITING COORDINATES TO DCD FILE AT STEP 6000 WRITING COORDINATES TO RESTART FILE AT STEP 6000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6000 FINISHED WRITING RESTART VELOCITIES TIMING: 6100 CPU: 55.03, 0.0075/step Wall: 1320.61, 0.228543/step, 5.96115 hours remaining, 9448 kB of memory in use. ENERGY: 6100 15083.6976 2203.9073 220.0125 7.9507 -251671.3622 20416.2308 6867.9442 -402889.3594 16339.7860 -593421.1925 699.9110 -593291.8386 -593282.1069 701.0204 151094.4214 149958.2358 82512.5189 149920.7799 149915.8600 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6100 WRITING COORDINATES TO DCD FILE AT STEP 6100 WRITING COORDINATES TO RESTART FILE AT STEP 6100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6100 FINISHED WRITING RESTART VELOCITIES TIMING: 6200 CPU: 56, 0.0097/step Wall: 1342.74, 0.221333/step, 5.76696 hours remaining, 9448 kB of memory in use. ENERGY: 6200 15044.7846 2212.0455 225.2106 12.8959 -251644.3561 20467.2461 6896.5465 -408643.7676 16375.5092 -599053.8853 701.4412 -598924.2831 -598917.3599 711.7638 152172.3680 150928.1988 82512.5189 150497.9990 150504.7542 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6200 WRITING COORDINATES TO DCD FILE AT STEP 6200 WRITING COORDINATES TO RESTART FILE AT STEP 6200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6200 FINISHED WRITING RESTART VELOCITIES TIMING: 6300 CPU: 56.98, 0.0098/step Wall: 1364.58, 0.218397/step, 5.68439 hours remaining, 9448 kB of memory in use. ENERGY: 6300 15246.2683 2219.9247 194.9546 10.4633 -252056.9500 20634.5165 6879.1958 -413937.3729 16174.5432 -604634.4563 692.8329 -604505.7273 -604494.7649 692.6461 154283.4351 152706.4311 82512.5189 152870.1470 152871.8008 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6300 WRITING COORDINATES TO DCD FILE AT STEP 6300 WRITING COORDINATES TO RESTART FILE AT STEP 6300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6300 FINISHED WRITING RESTART VELOCITIES TIMING: 6400 CPU: 58.06, 0.0108/step Wall: 1387.89, 0.233142/step, 6.06168 hours remaining, 9448 kB of memory in use. ENERGY: 6400 14860.0705 2243.9919 220.9612 20.9323 -252166.4096 20534.2820 6900.6769 -419323.8062 16223.9975 -610485.3035 694.9512 -610355.1289 -610354.4785 702.5933 155186.8255 153955.5944 82512.5189 152465.1885 152460.3024 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6400 WRITING COORDINATES TO DCD FILE AT STEP 6400 WRITING COORDINATES TO RESTART FILE AT STEP 6400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6400 FINISHED WRITING RESTART VELOCITIES TIMING: 6500 CPU: 58.96, 0.009/step Wall: 1410.94, 0.230431/step, 5.98481 hours remaining, 9448 kB of memory in use. ENERGY: 6500 14514.4554 2297.7670 238.3658 12.7354 -251879.8591 20352.2044 6850.7503 -425199.1177 16861.3847 -615951.3138 722.2536 -615820.4698 -615823.2311 720.3052 157173.8321 156277.1317 82512.5189 156029.8528 156039.8714 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6500 WRITING COORDINATES TO DCD FILE AT STEP 6500 WRITING COORDINATES TO RESTART FILE AT STEP 6500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6500 FINISHED WRITING RESTART VELOCITIES TIMING: 6600 CPU: 59.82, 0.0086/step Wall: 1434.25, 0.233137/step, 6.04862 hours remaining, 9448 kB of memory in use. ENERGY: 6600 14437.0612 2307.6136 226.0187 18.3906 -252399.1737 20524.0118 6692.4448 -431624.8089 17790.0817 -622028.3601 762.0341 -621897.4577 -621906.1905 744.2315 160461.2010 158791.3656 82512.5189 157320.6355 157325.0914 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6600 WRITING COORDINATES TO DCD FILE AT STEP 6600 WRITING COORDINATES TO RESTART FILE AT STEP 6600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6600 FINISHED WRITING RESTART VELOCITIES TIMING: 6700 CPU: 60.59, 0.0077/step Wall: 1457.08, 0.228248/step, 5.91543 hours remaining, 9448 kB of memory in use. ENERGY: 6700 14658.4381 2186.4749 214.9231 14.6590 -252224.9780 20566.1957 6749.8430 -437474.8498 17032.7937 -628276.5001 729.5958 -628147.1512 -628151.1736 753.0902 161739.7589 159899.0807 82512.5189 159306.9502 159291.9874 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6700 WRITING COORDINATES TO DCD FILE AT STEP 6700 WRITING COORDINATES TO RESTART FILE AT STEP 6700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6700 FINISHED WRITING RESTART VELOCITIES TIMING: 6800 CPU: 61.4, 0.0081/step Wall: 1480.16, 0.230869/step, 5.97693 hours remaining, 9448 kB of memory in use. ENERGY: 6800 14423.8656 2184.8090 192.6265 12.3634 -252071.4253 19686.3831 6593.2067 -442685.8616 17155.6613 -634508.3713 734.8588 -634387.7067 -634371.3573 734.0036 159864.6293 158924.6958 82512.5189 159265.6053 159263.4517 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6800 WRITING COORDINATES TO DCD FILE AT STEP 6800 WRITING COORDINATES TO RESTART FILE AT STEP 6800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6800 FINISHED WRITING RESTART VELOCITIES TIMING: 6900 CPU: 62.16, 0.0076/step Wall: 1503, 0.22834/step, 5.90513 hours remaining, 9448 kB of memory in use. ENERGY: 6900 14220.6450 2136.7009 238.6706 18.9187 -251953.7538 19763.1729 6686.2035 -448642.9199 16759.7717 -640772.5904 717.9010 -640649.1339 -640648.5759 725.0689 161744.7335 160891.7287 82512.5189 160438.2635 160456.5914 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6900 WRITING COORDINATES TO DCD FILE AT STEP 6900 WRITING COORDINATES TO RESTART FILE AT STEP 6900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6900 FINISHED WRITING RESTART VELOCITIES TIMING: 7000 CPU: 62.93, 0.0077/step Wall: 1525.63, 0.226339/step, 5.84709 hours remaining, 9448 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7000 14353.4137 2264.9014 264.4708 23.1388 -251800.9978 19757.6683 6732.4532 -455342.6988 17275.6559 -646471.9945 739.9988 -646350.6242 -646346.5417 730.3503 164292.2702 162928.8960 82512.5189 161655.7778 161655.9358 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7000 WRITING COORDINATES TO DCD FILE AT STEP 7000 WRITING COORDINATES TO RESTART FILE AT STEP 7000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7000 FINISHED WRITING RESTART VELOCITIES TIMING: 7100 CPU: 63.77, 0.0084/step Wall: 1548.62, 0.229858/step, 5.93161 hours remaining, 9448 kB of memory in use. ENERGY: 7100 14479.8799 2133.4339 243.9320 18.4322 -251639.1264 19871.2251 6667.8689 -461200.8997 17005.5949 -652419.6592 728.4308 -652293.6731 -652301.2060 734.2221 166804.7231 164556.2781 82512.5189 163954.7641 163940.2509 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7100 WRITING COORDINATES TO DCD FILE AT STEP 7100 WRITING COORDINATES TO RESTART FILE AT STEP 7100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7100 FINISHED WRITING RESTART VELOCITIES TIMING: 7200 CPU: 64.61, 0.0084/step Wall: 1570.82, 0.22203/step, 5.72344 hours remaining, 9448 kB of memory in use. ENERGY: 7200 14449.5778 2162.0033 222.4177 12.0513 -251470.1843 20126.7809 6614.1136 -467044.6536 16629.0418 -658298.8514 712.3012 -658173.1421 -658170.0393 729.6084 168710.7775 166971.1195 82512.5189 166160.1830 166156.9408 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7200 WRITING COORDINATES TO DCD FILE AT STEP 7200 WRITING COORDINATES TO RESTART FILE AT STEP 7200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7200 FINISHED WRITING RESTART VELOCITIES TIMING: 7300 CPU: 65.42, 0.0081/step Wall: 1593.26, 0.224372/step, 5.77757 hours remaining, 9448 kB of memory in use. ENERGY: 7300 14776.9067 2176.1763 245.9377 12.4603 -251650.7757 20310.4469 6878.8046 -473344.9574 16317.1809 -664277.8197 698.9427 -664143.7656 -664169.1646 702.8839 169917.6409 169067.6714 82512.5189 167737.9498 167757.5217 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7300 WRITING COORDINATES TO DCD FILE AT STEP 7300 WRITING COORDINATES TO RESTART FILE AT STEP 7300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7300 FINISHED WRITING RESTART VELOCITIES TIMING: 7400 CPU: 66.23, 0.0081/step Wall: 1615.33, 0.220736/step, 5.67782 hours remaining, 9448 kB of memory in use. ENERGY: 7400 14994.3725 2258.3122 230.4871 14.0000 -251943.1064 20370.9460 6880.6205 -479502.5775 16491.6128 -670205.3328 706.4145 -670079.5350 -670073.4679 715.6547 171436.3666 170811.5644 82512.5189 168603.2250 168594.5701 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7400 WRITING COORDINATES TO DCD FILE AT STEP 7400 WRITING COORDINATES TO RESTART FILE AT STEP 7400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7400 FINISHED WRITING RESTART VELOCITIES TIMING: 7500 CPU: 67.04, 0.0081/step Wall: 1637.81, 0.224765/step, 5.7752 hours remaining, 9448 kB of memory in use. ENERGY: 7500 14852.8449 2144.8319 228.6810 10.9341 -251577.1962 19916.7991 6817.6997 -485537.5090 16943.5680 -676199.3464 725.7739 -676070.1302 -676078.5709 714.1322 172216.2070 170921.9686 82512.5189 170251.4463 170270.6666 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7500 WRITING COORDINATES TO DCD FILE AT STEP 7500 WRITING COORDINATES TO RESTART FILE AT STEP 7500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7500 FINISHED WRITING RESTART VELOCITIES TIMING: 7600 CPU: 67.82, 0.0078/step Wall: 1659.72, 0.219117/step, 5.62399 hours remaining, 9448 kB of memory in use. ENERGY: 7600 15040.1722 2173.0437 243.0705 12.1198 -251590.2506 20299.8272 6832.9310 -492061.4635 17065.6564 -681984.8932 731.0035 -681857.2752 -681856.4111 723.7352 175758.8531 174373.1414 82512.5189 173104.1826 173091.3808 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7600 WRITING COORDINATES TO DCD FILE AT STEP 7600 WRITING COORDINATES TO RESTART FILE AT STEP 7600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7600 FINISHED WRITING RESTART VELOCITIES TIMING: 7700 CPU: 68.63, 0.0081/step Wall: 1681.44, 0.217268/step, 5.57052 hours remaining, 9448 kB of memory in use. ENERGY: 7700 15150.1417 2188.8057 269.6894 19.5214 -251260.1065 19890.6960 6999.3920 -497974.7167 16871.9763 -687844.6007 722.7072 -687715.5095 -687717.4231 727.3944 175789.4573 175023.0441 82512.5189 175362.6983 175377.7532 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7700 WRITING COORDINATES TO DCD FILE AT STEP 7700 WRITING COORDINATES TO RESTART FILE AT STEP 7700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7700 FINISHED WRITING RESTART VELOCITIES TIMING: 7800 CPU: 69.42, 0.0079/step Wall: 1702.93, 0.214884/step, 5.50341 hours remaining, 9448 kB of memory in use. ENERGY: 7800 14849.1660 2109.0295 277.9137 13.5457 -251162.7299 19942.4805 6808.9638 -503759.7138 17028.5775 -693892.7671 729.4152 -693757.8925 -693769.0736 730.9805 177297.5326 176445.2067 82512.5189 176684.0058 176689.0477 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7800 WRITING COORDINATES TO DCD FILE AT STEP 7800 WRITING COORDINATES TO RESTART FILE AT STEP 7800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7800 FINISHED WRITING RESTART VELOCITIES TIMING: 7900 CPU: 70.21, 0.0079/step Wall: 1725.25, 0.223199/step, 5.71017 hours remaining, 9448 kB of memory in use. ENERGY: 7900 14837.1629 2237.5164 245.2451 15.9611 -251292.9212 20080.5641 6792.1629 -510282.6713 17543.2556 -699823.7244 751.4613 -699690.3698 -699693.7667 739.0106 181184.6779 180109.6098 82512.5189 178547.9358 178551.9472 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7900 WRITING COORDINATES TO DCD FILE AT STEP 7900 WRITING COORDINATES TO RESTART FILE AT STEP 7900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7900 FINISHED WRITING RESTART VELOCITIES TIMING: 8000 CPU: 70.93, 0.0072/step Wall: 1747.96, 0.227098/step, 5.80362 hours remaining, 9448 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8000 15123.2989 2311.5378 267.5176 17.9840 -251610.7611 20798.4793 6932.0865 -517863.6719 18359.3315 -705664.1975 786.4178 -705530.0952 -705533.5717 772.4530 186194.9142 184349.5087 82512.5189 182265.6035 182260.4497 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8000 WRITING COORDINATES TO DCD FILE AT STEP 8000 WRITING COORDINATES TO RESTART FILE AT STEP 8000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8000 FINISHED WRITING RESTART VELOCITIES TIMING: 8100 CPU: 71.72, 0.0079/step Wall: 1769.16, 0.211925/step, 5.40998 hours remaining, 9448 kB of memory in use. ENERGY: 8100 15429.7080 2185.4043 238.9679 17.0058 -251474.7641 20609.5669 7081.5213 -523836.2725 17789.5361 -711959.3263 762.0107 -711826.5137 -711820.8474 770.2580 186069.9849 184604.8637 82512.5189 184227.3567 184209.8404 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8100 WRITING COORDINATES TO DCD FILE AT STEP 8100 WRITING COORDINATES TO RESTART FILE AT STEP 8100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8100 FINISHED WRITING RESTART VELOCITIES TIMING: 8200 CPU: 72.51, 0.0079/step Wall: 1791.54, 0.223833/step, 5.70775 hours remaining, 9448 kB of memory in use. ENERGY: 8200 15430.5568 2205.2120 270.4743 22.7436 -251545.6838 20959.2064 7010.6557 -529513.5553 17113.6279 -718046.7624 733.0583 -717916.4694 -717907.2022 746.8485 189260.7077 187434.3164 82512.5189 185639.1572 185653.1437 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8200 WRITING COORDINATES TO DCD FILE AT STEP 8200 WRITING COORDINATES TO RESTART FILE AT STEP 8200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8200 FINISHED WRITING RESTART VELOCITIES