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 portia.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 run2.namd TCL: Suspending until startup complete. Info: EXTENDED SYSTEM FILE run1.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 run1.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 run2.dcd Info: DCD FREQUENCY 100 Info: DCD FIRST STEP 100 Info: DCD FILE WILL CONTAIN UNIT CELL DATA Info: XST FILENAME run2.xst Info: XST FREQUENCY 100 Info: NO VELOCITY DCD OUTPUT Info: OUTPUT FILENAME run2 Info: BINARY OUTPUT FILES WILL BE USED Info: RESTART FILENAME run2.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 1163420804 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 run1.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 0.0407303 -0.0471342 0.09399 Info: LARGEST PATCH (2) HAS 2724 ATOMS Info: CREATING 969 COMPUTE OBJECTS Info: Entering startup phase 4 with 7392 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 7392 kB of memory in use. Info: Entering startup phase 6 with 7600 kB of memory in use. Measuring processor speeds... Done. Info: Entering startup phase 7 with 7600 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 7600 kB of memory in use. Info: Finished startup with 7600 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 15430.5568 2205.2120 270.4743 22.7436 -251545.6838 20959.2064 7010.6557 -20684.2742 17112.4534 -209218.6559 733.0080 -209096.0464 -209096.0464 733.0080 46385.4090 44562.2566 82512.5189 46385.4090 44562.2566 OPENING EXTENDED SYSTEM TRAJECTORY FILE Info: Initial time: 48 CPUs 0.1322 s/step 1.5301 days/ns 7760 kB memory TIMING: 100 CPU: 0.25, 0.0024/step Wall: 14.5179, 0.136923/step, 3.79962 hours remaining, 7760 kB of memory in use. ENERGY: 100 15914.8940 2211.4568 246.6354 14.9576 -252077.2408 21295.6008 7075.6387 -26997.7950 17079.6969 -215236.1557 731.6049 -215105.2621 -215110.9836 732.4502 47496.9591 46143.1809 82512.5189 44770.9565 44774.6257 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 1.03204 MAX 8.63893 MSGS: TOTAL 51 MAXC 3 MAXP 17 None Info: Adjusted background load on 41 nodes. Info: 945 of 945 computes have background load > 0.647796 Info: 945 of 945 computes have background load > 0.777355 Info: 945 of 945 computes have background load > 0.906914 Info: 945 of 945 computes have background load > 1.03647 Info: 945 of 945 computes have background load > 1.16603 Info: 945 of 945 computes have background load > 1.29559 Info: 945 of 945 computes have background load > 1.42515 Info: 945 of 945 computes have background load > 1.55471 Info: 945 of 945 computes have background load > 1.68427 Info: 945 of 945 computes have background load > 1.81383 Info: 810 of 945 computes have background load > 1.94339 Info: 810 of 945 computes have background load > 2.07295 Info: 810 of 945 computes have background load > 2.20251 Info: 810 of 945 computes have background load > 2.33207 Info: 810 of 945 computes have background load > 2.46162 Info: 810 of 945 computes have background load > 2.59118 Info: 810 of 945 computes have background load > 2.72074 Info: 810 of 945 computes have background load > 2.8503 Info: 810 of 945 computes have background load > 2.97986 Info: 810 of 945 computes have background load > 3.10942 Info: 810 of 945 computes have background load > 3.23898 Info: 810 of 945 computes have background load > 3.36854 Info: 810 of 945 computes have background load > 3.4981 Info: 810 of 945 computes have background load > 3.62766 Info: 810 of 945 computes have background load > 3.75722 Info: 810 of 945 computes have background load > 3.88678 Info: 810 of 945 computes have background load > 4.01633 Info: 810 of 945 computes have background load > 4.14589 Info: 810 of 945 computes have background load > 4.27545 Info: 810 of 945 computes have background load > 4.40501 Info: 810 of 945 computes have background load > 4.53457 Info: 810 of 945 computes have background load > 4.66413 Info: 810 of 945 computes have background load > 4.79369 Info: 810 of 945 computes have background load > 4.92325 Info: 810 of 945 computes have background load > 5.05281 Info: 810 of 945 computes have background load > 5.18237 Info: 810 of 945 computes have background load > 5.31193 Info: 810 of 945 computes have background load > 5.44149 Info: 810 of 945 computes have background load > 5.57104 Info: 810 of 945 computes have background load > 5.7006 Info: 810 of 945 computes have background load > 5.83016 Info: 495 of 945 computes have background load > 5.95972 LDB: LOAD: AVG 1.29559 MAX 6.02253 MSGS: TOTAL 59 MAXC 3 MAXP 22 Alg7 Warning: 3 processors are overloaded due to high background load. LDB: LOAD: AVG 1.29559 MAX 6.02253 MSGS: TOTAL 59 MAXC 3 MAXP 22 Alg7 Info: Initial time: 48 CPUs 0.125484 s/step 1.45236 days/ns 8888 kB memory TIMING: 200 CPU: 0.53, 0.0028/step Wall: 27.778, 0.132602/step, 3.67602 hours remaining, 8888 kB of memory in use. ENERGY: 200 15553.4149 2192.6242 237.8501 23.7802 -251771.8873 20534.9154 6988.3160 -32616.6022 17481.7782 -221375.8105 748.8280 -221246.7283 -221241.7998 740.0791 47636.1215 46543.2726 82512.5189 46027.9210 46035.9469 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 1.37912 MAX 7.65845 MSGS: TOTAL 59 MAXC 3 MAXP 22 None Warning: 3 processors are overloaded due to high background load. LDB: LOAD: AVG 1.37912 MAX 7.65845 MSGS: TOTAL 59 MAXC 3 MAXP 22 Refine Info: Initial time: 48 CPUs 0.217446 s/step 2.51674 days/ns 9268 kB memory TIMING: 300 CPU: 1.51, 0.0098/step Wall: 49.997, 0.22219/step, 6.15343 hours remaining, 9268 kB of memory in use. ENERGY: 300 15284.8611 2266.1935 254.0055 19.8868 -252091.2625 20708.2846 6997.6743 -38443.7685 17501.8265 -227502.2987 749.6867 -227372.9206 -227369.8760 744.3646 50377.7163 49079.9456 82512.5189 48880.3145 48873.3593 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 1.36749 MAX 7.06156 MSGS: TOTAL 59 MAXC 3 MAXP 22 None Warning: 3 processors are overloaded due to high background load. LDB: LOAD: AVG 1.36749 MAX 7.06156 MSGS: TOTAL 59 MAXC 3 MAXP 22 Refine Info: Benchmark time: 48 CPUs 0.214909 s/step 2.48738 days/ns 9388 kB memory TIMING: 400 CPU: 2.61, 0.011/step Wall: 72.0231, 0.220261/step, 6.09388 hours remaining, 9388 kB of memory in use. ENERGY: 400 15720.9588 2260.6584 267.0343 18.9300 -251863.6328 20710.5067 7023.3342 -44609.6167 16859.2657 -233612.5615 722.1628 -233477.7908 -233492.3035 739.8737 51423.1486 49451.5391 82512.5189 49364.0314 49359.0858 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 0.212213 s/step 2.45617 days/ns 9388 kB memory TIMING: 500 CPU: 3.41, 0.008/step Wall: 93.245, 0.212218/step, 5.86548 hours remaining, 9388 kB of memory in use. ENERGY: 500 15366.0380 2229.7142 294.5066 27.8911 -252102.2508 20694.9016 6996.2889 -50818.3795 17530.8654 -239780.4245 750.9306 -239654.1382 -239642.8497 738.3138 53333.5856 51529.1645 82512.5189 50811.5147 50813.1471 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 0.213851 s/step 2.47513 days/ns 9388 kB memory TIMING: 600 CPU: 5.65, 0.0224/step Wall: 114.631, 0.213857/step, 5.90482 hours remaining, 9388 kB of memory in use. ENERGY: 600 15058.4850 2350.7801 283.2691 25.7243 -251793.7453 20626.4322 7011.5277 -57096.3250 17402.8321 -246131.0198 745.4463 -246004.7087 -245995.7634 754.7125 56210.9301 55408.0756 82512.5189 53235.2648 53226.7655 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: 6.36, 0.0071/step Wall: 135.582, 0.209518/step, 5.77921 hours remaining, 9388 kB of memory in use. ENERGY: 700 15103.3156 2274.2182 319.8256 19.3167 -251534.9347 20492.8145 6793.9964 -63421.3592 17677.2644 -252275.5423 757.2016 -252149.5497 -252139.9274 747.9172 55974.3823 54825.3097 82512.5189 55163.9739 55165.5264 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: 7.06, 0.007/step Wall: 157.294, 0.21712/step, 5.98287 hours remaining, 9388 kB of memory in use. ENERGY: 800 14897.3646 2427.6015 291.5809 23.8286 -251537.9283 20206.0950 7003.4940 -69770.2581 17687.2865 -258770.9355 757.6309 -258638.7966 -258645.1803 757.5574 57239.3261 55631.8291 82512.5189 55363.0210 55348.0126 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: 7.73, 0.0067/step Wall: 179.244, 0.219494/step, 6.04219 hours remaining, 9388 kB of memory in use. ENERGY: 900 14596.0603 2356.5594 283.1368 18.4621 -251429.2942 20443.8513 6638.4511 -76184.8164 18385.5270 -264892.0625 787.5398 -264763.8779 -264758.1513 781.0060 60386.6094 59452.9599 82512.5189 57469.5116 57464.3952 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: 8.41, 0.0068/step Wall: 202.21, 0.229662/step, 6.31569 hours remaining, 9388 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 14666.0928 2265.9518 239.2759 27.2627 -251483.0882 20233.0061 6692.9037 -83165.5190 19164.0919 -271360.0222 820.8895 -271229.4721 -271240.6098 808.6619 62629.9055 61554.3531 82512.5189 60078.6440 60087.0155 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: 9.04, 0.0063/step Wall: 223.601, 0.213913/step, 5.87667 hours remaining, 9388 kB of memory in use. ENERGY: 1100 15058.2180 2401.7648 265.8495 16.8084 -251272.8601 20398.2391 6825.8664 -90396.6089 18631.0813 -278071.6416 798.0581 -277946.0298 -277941.1922 816.3158 64632.1492 63228.2537 82512.5189 62507.0495 62505.9580 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: 9.56, 0.0052/step Wall: 244.571, 0.209694/step, 5.75493 hours remaining, 9388 kB of memory in use. ENERGY: 1200 15196.6390 2469.3110 265.4782 13.1345 -251056.8144 20152.3090 6903.4727 -96837.1980 17915.0821 -284978.5860 767.3884 -284848.1580 -284852.0260 785.2394 64496.7508 62529.1680 82512.5189 62295.2461 62290.6068 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: 10.24, 0.0068/step Wall: 266.213, 0.216419/step, 5.93349 hours remaining, 9388 kB of memory in use. ENERGY: 1300 15318.9281 2399.3068 286.1254 17.2430 -251179.0972 20478.8254 6903.4536 -103037.4604 17424.6132 -291388.0620 746.3793 -291258.5074 -291255.9470 765.9768 67763.4325 66354.6336 82512.5189 64143.5388 64144.4222 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: 10.97, 0.0073/step Wall: 289.183, 0.229707/step, 6.29141 hours remaining, 9388 kB of memory in use. ENERGY: 1400 15461.7966 2390.2652 270.8764 19.5007 -251486.1224 20313.1754 6958.5838 -108385.5711 16853.4641 -297604.0314 721.9143 -297476.3740 -297465.4901 725.5007 67869.5669 66288.1613 82512.5189 66656.2045 66664.9172 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: 11.66, 0.0069/step Wall: 311.26, 0.220768/step, 6.04045 hours remaining, 9388 kB of memory in use. ENERGY: 1500 15275.2458 2321.1445 283.1998 13.8571 -251868.5544 20729.5820 6983.6627 -114308.9256 16669.0214 -303901.7668 714.0137 -303775.0812 -303767.4197 710.1203 71502.8738 69945.5503 82512.5189 68658.9220 68660.6550 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: 12.36, 0.007/step Wall: 333.593, 0.223324/step, 6.10419 hours remaining, 9388 kB of memory in use. ENERGY: 1600 15386.5789 2268.5984 288.3693 28.1731 -251722.8610 20320.8706 7026.3781 -119986.3146 16803.4406 -309586.7666 719.7715 -309467.3784 -309446.4511 717.7493 71282.6818 70482.6734 82512.5189 70248.8008 70240.3036 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: 13.06, 0.007/step Wall: 355.229, 0.216362/step, 5.90788 hours remaining, 9388 kB of memory in use. ENERGY: 1700 15308.6363 2335.0861 257.3565 22.4569 -251687.6007 20079.1582 6966.3468 -125512.5405 16580.5029 -315650.5976 710.2220 -315531.7575 -315510.3779 721.9170 70839.9891 70375.2447 82512.5189 71096.6955 71109.9715 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: 13.65, 0.0059/step Wall: 377.638, 0.224095/step, 6.11281 hours remaining, 9388 kB of memory in use. ENERGY: 1800 15590.9427 2264.0069 275.4919 16.4633 -252073.7696 20531.9307 6993.4094 -131233.7549 16412.3445 -321222.9350 703.0190 -321102.0904 -321095.9337 706.1358 74834.0027 73496.9137 82512.5189 71756.9461 71742.2138 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: 14.3, 0.0065/step Wall: 399.29, 0.216518/step, 5.90012 hours remaining, 9388 kB of memory in use. ENERGY: 1900 15409.3521 2436.2659 277.1682 16.4068 -251788.4134 20455.9445 6961.5886 -136902.4362 16491.0981 -326643.0254 706.3924 -326507.4893 -326548.8028 702.5515 77715.0899 75574.9140 82512.5189 74036.6563 74035.4013 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: 15.04, 0.0074/step Wall: 420.064, 0.207741/step, 5.65518 hours remaining, 9388 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 15845.6527 2308.4957 285.1140 20.4956 -252225.3224 20564.0255 7017.6373 -142766.8158 16706.2597 -332244.4577 715.6088 -332115.1583 -332114.6558 708.1959 77650.8194 76046.8637 82512.5189 75635.2702 75638.8893 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: 15.75, 0.0071/step Wall: 442.044, 0.2198/step, 5.97733 hours remaining, 9388 kB of memory in use. ENERGY: 2100 15824.6323 2318.3051 331.6709 29.2862 -252009.7894 20270.8073 7159.0082 -148714.8486 16678.9756 -338111.9524 714.4401 -337989.3935 -337962.6311 721.4520 78579.4203 77986.0276 82512.5189 76980.3631 76991.4806 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: 16.45, 0.007/step Wall: 463.27, 0.212261/step, 5.76643 hours remaining, 9388 kB of memory in use. ENERGY: 2200 15607.0134 2328.3969 308.2445 23.8918 -252124.3443 20735.6584 7054.9395 -154547.6485 16839.0181 -343774.8304 721.2955 -343649.3302 -343642.8433 715.7909 82162.5828 81397.3168 82512.5189 79614.1806 79623.2205 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: 17.18, 0.0073/step Wall: 484.213, 0.209428/step, 5.68364 hours remaining, 9388 kB of memory in use. ENERGY: 2300 15602.9160 2235.8633 305.1124 30.8717 -252503.2780 21032.7693 7060.6387 -160454.2958 16489.8131 -350199.5892 706.3374 -350070.6744 -350079.6132 722.0290 85300.8492 83303.1053 82512.5189 82602.7015 82606.6021 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: 17.95, 0.0077/step Wall: 506.076, 0.218629/step, 5.92728 hours remaining, 9388 kB of memory in use. ENERGY: 2400 15503.9388 2204.8216 296.0780 19.9901 -251879.4260 20291.4015 7089.7785 -165405.1942 15777.2646 -356101.3471 675.8155 -355972.4834 -355987.2047 697.6700 83856.8512 81247.6449 82512.5189 81974.5541 81953.8953 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: 18.57, 0.0062/step Wall: 528.176, 0.221003/step, 5.98551 hours remaining, 9388 kB of memory in use. ENERGY: 2500 15821.6649 2163.3499 275.8459 22.3570 -251751.2793 20061.6691 7089.5341 -170931.7762 15580.7582 -361667.8765 667.3982 -361540.5007 -361554.2131 668.3932 83023.8458 82780.4033 82512.5189 82416.8498 82422.3958 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: 19.3, 0.0073/step Wall: 549.905, 0.217292/step, 5.87894 hours remaining, 9388 kB of memory in use. ENERGY: 2600 15640.0848 2435.2781 273.6078 25.4181 -252615.0136 20960.1306 7117.8675 -176955.5325 15937.7724 -367180.3868 682.6908 -367056.7931 -367049.2827 678.2952 87926.2097 87192.9463 82512.5189 85043.3177 85057.0644 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: 19.99, 0.0069/step Wall: 572.403, 0.224976/step, 6.08059 hours remaining, 9388 kB of memory in use. ENERGY: 2700 15418.2824 2472.0183 308.3931 29.7964 -251996.7671 20222.0836 7019.1681 -182126.8610 15816.3935 -372837.4929 677.4916 -372708.7434 -372713.5189 678.8528 86554.6551 85065.8144 82512.5189 85966.7730 85960.9849 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: 20.77, 0.0078/step Wall: 593.977, 0.215744/step, 5.82508 hours remaining, 9388 kB of memory in use. ENERGY: 2800 15258.1192 2341.2296 280.5491 22.8869 -251755.4417 20331.0093 6882.7693 -188231.7674 16366.5320 -378504.1136 701.0567 -378374.5301 -378379.6048 701.9357 90193.8445 88194.0983 82512.5189 86932.0264 86920.0435 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: 21.48, 0.0071/step Wall: 615.727, 0.217501/step, 5.86647 hours remaining, 9388 kB of memory in use. ENERGY: 2900 15076.7994 2246.5629 282.3855 33.3493 -251884.7261 20133.3738 7009.0544 -193916.7858 16924.6566 -384095.3300 724.9638 -383968.1977 -383962.3238 710.5170 91881.7185 90226.6572 82512.5189 90445.0054 90443.9010 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: 22.26, 0.0078/step Wall: 637.194, 0.214669/step, 5.78413 hours remaining, 9388 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 15131.7142 2282.4179 338.6752 47.5411 -251875.0883 20532.6477 6977.0026 -199824.9851 16448.0147 -389942.0598 704.5469 -389818.1455 -389804.1002 711.1204 94373.0730 93144.9425 82512.5189 92518.3145 92539.8068 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: 22.95, 0.0069/step Wall: 658.455, 0.212606/step, 5.72265 hours remaining, 9388 kB of memory in use. ENERGY: 3100 15469.5599 2268.5275 300.5692 45.3771 -251669.7029 20477.6516 6933.6778 -205837.3032 16426.7851 -395584.8579 703.6376 -395461.0990 -395453.6641 702.4518 95824.1788 94646.4866 82512.5189 93635.7642 93627.3433 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: 23.67, 0.0072/step Wall: 680.413, 0.219584/step, 5.90438 hours remaining, 9388 kB of memory in use. ENERGY: 3200 15423.2889 2433.0298 346.6922 42.0802 -251411.7708 20296.4029 6886.9482 -211722.7291 16851.7653 -400854.2925 721.8415 -400728.0492 -400729.3749 717.3707 96973.3790 95706.3799 82512.5189 94896.3911 94904.9419 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: 24.4, 0.0073/step Wall: 702.511, 0.220981/step, 5.93579 hours remaining, 9388 kB of memory in use. ENERGY: 3300 15214.4096 2432.6725 297.2415 36.3314 -251579.3029 20457.3287 6906.5090 -217345.1638 17124.4162 -406455.5578 733.5204 -406329.8874 -406323.0205 727.5317 99322.0849 97775.9817 82512.5189 97430.6305 97419.9415 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: 25.06, 0.0066/step Wall: 724.994, 0.22483/step, 6.03294 hours remaining, 9388 kB of memory in use. ENERGY: 3400 15058.5809 2305.7603 303.9075 25.5511 -251253.5279 20481.3317 6815.9328 -223093.2969 17222.9627 -412132.7978 737.7417 -412003.4521 -412019.6953 726.5709 103065.0510 101971.4680 82512.5189 100132.0492 100134.5505 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: 25.83, 0.0077/step Wall: 746.812, 0.218178/step, 5.84838 hours remaining, 9388 kB of memory in use. ENERGY: 3500 15226.2152 2363.7803 279.1383 30.4240 -251495.2757 20612.6032 6868.9675 -229511.9052 17433.2146 -418192.8377 746.7478 -418069.4628 -418057.8427 751.6735 104716.2590 103879.4375 82512.5189 103081.4058 103072.4856 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: 26.48, 0.0065/step Wall: 769.15, 0.223373/step, 5.98144 hours remaining, 9388 kB of memory in use. ENERGY: 3600 15471.6393 2342.3001 338.6876 44.9070 -251717.5404 20431.7729 6901.8584 -235623.8834 17467.1646 -424343.0939 748.2020 -424219.2801 -424212.9205 745.0111 104321.1886 103689.9493 82512.5189 104316.6393 104317.4977 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: 27.22, 0.0074/step Wall: 791.31, 0.221602/step, 5.92785 hours remaining, 9388 kB of memory in use. ENERGY: 3700 15177.7380 2277.6347 325.2287 39.1328 -251186.7916 20086.8898 6802.7936 -240692.2873 16743.6064 -430426.0551 717.2085 -430301.4178 -430299.4521 733.4589 105103.4962 103430.6979 82512.5189 103317.7740 103306.2238 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 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: 3800 CPU: 27.92, 0.007/step Wall: 813.759, 0.224493/step, 5.99896 hours remaining, 9388 kB of memory in use. ENERGY: 3800 15007.7348 2310.6790 268.9966 28.6167 -251293.0345 20263.9403 6813.6286 -245979.4182 16193.7638 -436385.0929 693.6562 -436262.1954 -436262.3068 711.9308 108460.8692 106354.3120 82512.5189 104477.0799 104466.9592 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3800 TIMING: 3900 CPU: 28.6, 0.0068/step Wall: 834.973, 0.212138/step, 5.6629 hours remaining, 9388 kB of memory in use. ENERGY: 3900 15372.5201 2286.7811 280.8338 21.2911 -251492.0243 20405.9220 6921.8134 -252283.5883 16432.1266 -442054.3245 703.8664 -441931.4121 -441936.6701 700.6487 109042.2037 107346.9529 82512.5189 106575.2102 106568.0600 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: 29.33, 0.0073/step Wall: 857, 0.220271/step, 5.8739 hours remaining, 9388 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 15668.2185 2342.1158 279.1332 24.5966 -251776.5604 20655.6477 7025.8147 -258192.9663 16263.6013 -447710.3990 696.6476 -447588.9033 -447581.9076 705.9150 109798.9585 108951.8930 82512.5189 108253.7922 108269.8542 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: 30.07, 0.0074/step Wall: 879.054, 0.220537/step, 5.87486 hours remaining, 9388 kB of memory in use. ENERGY: 4100 15615.7712 2275.8476 288.7029 32.0350 -252079.3720 20909.3016 7020.5321 -264194.7869 16750.5228 -453381.4457 717.5048 -453253.2222 -453266.8182 716.8278 112140.6488 111688.5401 82512.5189 109444.7677 109462.3677 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: 30.9, 0.0083/step Wall: 901.68, 0.226262/step, 6.02108 hours remaining, 9388 kB of memory in use. ENERGY: 4200 15231.3340 2332.4860 294.5850 23.7475 -251529.8559 20435.8980 6797.0411 -270094.6019 17111.2912 -459398.0750 732.9582 -459266.4290 -459282.6037 731.0718 113917.9725 111955.5818 82512.5189 111424.1275 111425.9721 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: 31.63, 0.0073/step Wall: 922.992, 0.213121/step, 5.66545 hours remaining, 9388 kB of memory in use. ENERGY: 4300 15237.0691 2346.5037 323.5568 30.2200 -251126.2636 19849.3024 6833.2525 -275845.3722 17056.3902 -465295.3410 730.6066 -465167.9045 -465170.6522 733.7817 113421.1797 111202.4105 82512.5189 111994.3517 111970.9569 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 1.36752 MAX 7.31256 MSGS: TOTAL 59 MAXC 3 MAXP 22 None Warning: 3 processors are overloaded due to high background load. LDB: LOAD: AVG 1.36752 MAX 7.31256 MSGS: TOTAL 59 MAXC 3 MAXP 22 Refine TIMING: 4400 CPU: 32.43, 0.008/step Wall: 945.619, 0.226272/step, 6.00877 hours remaining, 9388 kB of memory in use. ENERGY: 4400 15278.1217 2323.0207 278.1985 39.7809 -251575.9919 20068.0661 6890.7155 -281781.2283 17022.6710 -471456.6457 729.1622 -471325.3003 -471343.7315 732.8345 115977.6108 114786.4841 82512.5189 112959.6849 112953.2372 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: 33.2, 0.0077/step Wall: 966.746, 0.211269/step, 5.60449 hours remaining, 9388 kB of memory in use. ENERGY: 4500 15630.6186 2455.1341 293.6642 23.9340 -251963.3254 20207.6353 6888.3472 -287586.8089 16962.7635 -477088.0374 726.5961 -476967.1232 -476950.3634 723.5098 116519.9026 115902.1998 82512.5189 116167.2807 116194.6226 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: 33.94, 0.0074/step Wall: 988.356, 0.2161/step, 5.72665 hours remaining, 9388 kB of memory in use. ENERGY: 4600 15442.1175 2439.7716 274.2292 29.4905 -251508.5491 20315.3753 6981.3732 -293464.3548 16554.9352 -482935.6113 709.1269 -482814.7699 -482802.9273 723.0970 120791.6741 118890.8529 82512.5189 117564.5293 117543.0076 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: 34.95, 0.0101/step Wall: 1010.23, 0.218717/step, 5.78992 hours remaining, 9388 kB of memory in use. ENERGY: 4700 15401.9138 2323.4574 283.5084 29.2503 -252038.4586 20424.7129 6937.1029 -298896.9133 16607.3338 -488928.0926 711.3713 -488804.3158 -488803.3004 713.8158 122469.2789 120992.1474 82512.5189 119595.7801 119601.7453 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: 36.54, 0.0159/step Wall: 1032.68, 0.224518/step, 5.93725 hours remaining, 9388 kB of memory in use. ENERGY: 4800 15312.5080 2350.8324 243.8918 24.8614 -252252.7023 20599.2142 6831.5597 -304919.6667 17043.9783 -494765.5232 730.0749 -494642.1641 -494641.5223 722.1611 125060.3420 123627.7107 82512.5189 122081.2329 122080.1032 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: 37.28, 0.0074/step Wall: 1054.47, 0.21786/step, 5.75514 hours remaining, 9388 kB of memory in use. ENERGY: 4900 15195.6618 2205.5430 283.0305 34.0068 -251497.0018 19941.9842 6954.9953 -311161.4999 17205.9523 -500837.3280 737.0130 -500714.7462 -500711.6329 739.6543 124231.9691 123057.8647 82512.5189 124093.7668 124102.7049 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: 38.07, 0.0079/step Wall: 1075.3, 0.208392/step, 5.49923 hours remaining, 9388 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 15224.7631 2288.6909 262.5911 20.3918 -251865.4879 20564.8451 6766.0280 -316951.9607 16789.9629 -506900.1758 719.1942 -506776.4052 -506776.3335 726.2911 127668.9139 126201.1276 82512.5189 125046.0254 125033.7690 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: 38.7, 0.0063/step Wall: 1097.16, 0.218506/step, 5.76007 hours remaining, 9388 kB of memory in use. ENERGY: 5100 15283.1277 2134.2704 321.2067 32.5841 -251623.2058 20382.4075 6558.7790 -322857.0315 17031.3227 -512736.5393 729.5328 -512609.7960 -512627.3901 729.5049 128760.6371 127450.4392 82512.5189 126797.5454 126800.9914 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: 39.43, 0.0073/step Wall: 1119.43, 0.22273/step, 5.86521 hours remaining, 9388 kB of memory in use. ENERGY: 5200 15268.0658 2232.1783 298.8446 30.2236 -251594.6503 20538.9695 6642.6648 -328693.5263 16751.0639 -518526.1661 717.5280 -518400.0509 -518417.1714 729.8037 130395.4139 129151.4391 82512.5189 128412.2212 128414.1269 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: 40.08, 0.0065/step Wall: 1141.59, 0.221621/step, 5.82988 hours remaining, 9388 kB of memory in use. ENERGY: 5300 15578.7106 2298.9136 281.6748 14.4735 -251759.0669 20308.2011 6821.7703 -334982.7167 16816.8629 -524621.1769 720.3465 -524494.2213 -524510.2652 726.4114 131191.8067 130286.6306 82512.5189 129276.0919 129289.1646 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: 40.88, 0.008/step Wall: 1163.36, 0.217664/step, 5.71973 hours remaining, 9388 kB of memory in use. ENERGY: 5400 15343.0230 2254.3884 286.8018 24.5104 -251244.8644 19960.2325 6730.1598 -340670.3599 16572.7235 -530743.3848 709.8888 -530615.8554 -530628.9306 716.6849 133172.4950 131023.7370 82512.5189 131548.7477 131534.5947 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: 41.64, 0.0076/step Wall: 1184.71, 0.21356/step, 5.60594 hours remaining, 9388 kB of memory in use. ENERGY: 5500 15690.0536 2295.2683 277.5337 26.6756 -251712.9821 20356.9389 6817.5884 -346876.4267 16595.6999 -536529.6502 710.8730 -536407.5819 -536396.8114 705.4719 134312.7540 133034.8327 82512.5189 132513.3517 132511.9251 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: 42.32, 0.0068/step Wall: 1206.91, 0.222003/step, 5.82142 hours remaining, 9388 kB of memory in use. ENERGY: 5600 15684.2639 2198.6255 253.2087 16.2908 -251269.1696 20580.4447 6787.6735 -352995.3708 16436.7458 -542307.2877 704.0642 -542179.9998 -542183.8888 706.3050 137228.0882 136703.5154 82512.5189 135176.3653 135188.7951 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: 43.11, 0.0079/step Wall: 1228.67, 0.217584/step, 5.69949 hours remaining, 9388 kB of memory in use. ENERGY: 5700 16142.6043 2276.7052 251.9222 20.9928 -251593.9814 20433.1638 6894.7191 -359173.1471 16608.8668 -548138.1542 711.4370 -548012.4548 -548014.6531 704.3669 138391.5233 137155.1826 82512.5189 136657.5108 136653.6175 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 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: 5800 CPU: 43.81, 0.007/step Wall: 1251.03, 0.22361/step, 5.85113 hours remaining, 9388 kB of memory in use. ENERGY: 5800 16062.8529 2203.8013 262.8216 18.9957 -251644.3089 20412.8676 7010.4667 -365153.5748 16874.9428 -553951.1352 722.8343 -553831.7375 -553811.3143 717.7897 140223.5518 139676.3290 82512.5189 139003.6639 138995.2942 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5800 TIMING: 5900 CPU: 44.74, 0.0093/step Wall: 1272.5, 0.214685/step, 5.61162 hours remaining, 9388 kB of memory in use. ENERGY: 5900 15900.1658 2315.0759 270.7232 15.1104 -251605.2371 20596.3069 7010.2672 -370851.8243 16523.3989 -559826.0130 707.7760 -559702.6148 -559700.2358 712.7676 142260.5640 141571.7455 82512.5189 141496.5340 141513.6756 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: 45.53, 0.0079/step Wall: 1295.52, 0.230229/step, 6.01153 hours remaining, 9388 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 16393.9155 2172.1157 248.2611 13.8745 -252108.4222 21054.2715 7135.8059 -376810.4269 16538.2611 -565362.3437 708.4126 -565232.4175 -565248.2431 706.9735 143970.4738 143160.9284 82512.5189 143829.0806 143829.7547 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: 46.3, 0.0077/step Wall: 1317.49, 0.219651/step, 5.72923 hours remaining, 9388 kB of memory in use. ENERGY: 6100 16351.1728 2235.6597 268.3985 28.4418 -252020.6021 20868.1276 7127.0272 -382060.3154 16068.8163 -571133.2737 688.3041 -571006.6612 -571009.0322 699.0394 145914.4252 144141.3090 82512.5189 144260.7148 144263.6721 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: 47.08, 0.0078/step Wall: 1339.05, 0.215622/step, 5.61816 hours remaining, 9388 kB of memory in use. ENERGY: 6200 16408.2371 2152.7105 276.8487 23.9747 -251877.9012 20752.1615 7115.3477 -387467.8633 16164.0449 -576452.4395 692.3832 -576329.6433 -576320.7269 687.1751 147255.7196 146220.6091 82512.5189 145056.6665 145059.8085 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: 47.88, 0.008/step Wall: 1360.9, 0.218497/step, 5.68699 hours remaining, 9388 kB of memory in use. ENERGY: 6300 16115.7619 2254.5294 349.6252 25.2705 -251274.6109 20585.5047 7209.4447 -392917.5952 15537.9195 -582114.1502 665.5632 -581988.8137 -581990.1468 679.4739 148842.1711 147315.7861 82512.5189 146009.1183 146014.4265 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: 48.73, 0.0085/step Wall: 1382.37, 0.21467/step, 5.58143 hours remaining, 9388 kB of memory in use. ENERGY: 6400 16030.8805 2212.5985 235.9991 24.2859 -251304.7225 20705.2668 7170.7813 -397797.1192 15192.5655 -587529.4641 650.7701 -587407.2151 -587397.7247 659.3880 151221.5429 149654.8794 82512.5189 148681.0643 148677.7993 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: 49.5, 0.0077/step Wall: 1402.96, 0.20588/step, 5.34716 hours remaining, 9388 kB of memory in use. ENERGY: 6500 16248.2028 2315.5344 267.7637 17.0761 -251633.1141 20756.1381 7093.6419 -403773.9391 16030.2439 -592678.4523 686.6518 -592552.5753 -592554.7230 669.7138 150854.7091 150347.5163 82512.5189 150178.4623 150178.2623 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: 50.27, 0.0077/step Wall: 1424.36, 0.213996/step, 5.55202 hours remaining, 9388 kB of memory in use. ENERGY: 6600 16222.3116 2322.9481 342.3292 16.2637 -252133.0626 21013.8600 7207.0451 -409679.5741 16727.4463 -597960.4329 716.5163 -597834.8332 -597830.6531 696.6018 153793.2301 153187.9688 82512.5189 151357.0863 151367.9471 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: 51.02, 0.0075/step Wall: 1446.12, 0.217693/step, 5.64187 hours remaining, 9388 kB of memory in use. ENERGY: 6700 15957.9921 2345.3239 290.8054 16.1969 -251663.7570 20766.4155 7127.5890 -414737.2819 15860.8193 -604035.8969 679.3946 -603909.9219 -603905.3242 693.3237 155709.8669 154098.3641 82512.5189 153216.9709 153205.1311 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: 52.37, 0.0135/step Wall: 1468.33, 0.222062/step, 5.74894 hours remaining, 9388 kB of memory in use. ENERGY: 6800 16252.6515 2275.4441 296.5196 26.1048 -251797.6120 20503.8094 7036.5825 -420263.0324 16113.6205 -609555.9122 690.2232 -609429.5090 -609432.1752 681.3680 154795.9675 153654.5148 82512.5189 154092.2824 154092.4589 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: 54.1, 0.0173/step Wall: 1489.66, 0.213253/step, 5.51496 hours remaining, 9388 kB of memory in use. ENERGY: 6900 16031.7003 2326.0223 326.4019 29.3050 -251607.0596 20158.5621 7132.0034 -425665.7764 16126.5430 -615142.2980 690.7768 -615012.8977 -615029.8731 699.1583 155970.1335 155127.5344 82512.5189 154890.2867 154899.1828 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: 54.85, 0.0075/step Wall: 1511.31, 0.21658/step, 5.59498 hours remaining, 9388 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 16196.3443 2194.2504 319.4545 31.1420 -252217.0625 20773.0704 7094.0670 -431244.3238 16079.0639 -620773.9938 688.7430 -620651.7963 -620638.8365 689.3103 159274.2566 158080.0339 82512.5189 156653.9753 156651.4695 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: 55.6, 0.0075/step Wall: 1533.14, 0.218245/step, 5.63193 hours remaining, 9388 kB of memory in use. ENERGY: 7100 16164.5525 2277.6669 329.0351 21.0254 -252337.7089 21113.2997 7252.0890 -436773.8197 15707.5710 -626246.2890 672.8302 -626120.2450 -626116.7059 685.0674 160418.3936 160116.9740 82512.5189 159338.4136 159349.2344 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: 56.38, 0.0078/step Wall: 1555.28, 0.221452/step, 5.70853 hours remaining, 9388 kB of memory in use. ENERGY: 7200 16114.2494 2250.0262 272.3042 16.9424 -251764.6731 20762.4480 7333.2638 -442187.8780 15776.3719 -631426.9451 675.7773 -631298.9400 -631305.2777 675.4741 162543.2190 160392.1637 82512.5189 159832.1790 159819.2158 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: 57.03, 0.0065/step Wall: 1578.74, 0.234563/step, 6.03999 hours remaining, 9388 kB of memory in use. ENERGY: 7300 16207.6129 2228.5426 351.9115 37.6556 -251548.3907 20974.3556 7250.8629 -447535.0402 15488.3957 -636544.0939 663.4419 -636415.6768 -636422.1121 673.5850 165144.5366 163090.0039 82512.5189 162298.5276 162274.9746 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: 57.79, 0.0076/step Wall: 1601.55, 0.228052/step, 5.86599 hours remaining, 9388 kB of memory in use. ENERGY: 7400 16607.1890 2225.1548 322.5959 26.6831 -252071.4896 21227.9455 7264.4342 -453151.5928 15881.7909 -641667.2889 680.2929 -641538.6027 -641543.9288 674.0187 163714.7413 163841.7548 82512.5189 163629.0210 163643.8630 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: 58.5, 0.0071/step Wall: 1623.54, 0.219934/step, 5.65109 hours remaining, 9388 kB of memory in use. ENERGY: 7500 16565.6541 2222.0391 300.1396 30.2885 -252099.3666 20977.5128 7250.1875 -458015.9102 15782.8564 -646986.5987 676.0550 -646856.2078 -646866.5323 673.2336 165577.1901 164460.8674 82512.5189 164381.2255 164380.3457 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: 59.25, 0.0075/step Wall: 1646.38, 0.228389/step, 5.86197 hours remaining, 9388 kB of memory in use. ENERGY: 7600 16296.2873 2280.9585 294.6817 23.1048 -252049.5008 21093.3060 7259.6823 -463137.6494 15668.0389 -652271.0907 671.1369 -652144.8037 -652139.5287 677.6693 170380.1567 168339.3623 82512.5189 166559.2343 166541.7709 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: 59.86, 0.0061/step Wall: 1669.13, 0.227542/step, 5.83393 hours remaining, 9388 kB of memory in use. ENERGY: 7700 16329.1163 2364.4327 346.4762 41.4418 -252218.2899 21214.2085 7247.4124 -469261.7022 16163.5262 -657773.3780 692.3609 -657643.8539 -657650.4371 684.6728 170974.3994 169092.2915 82512.5189 169126.8559 169106.8990 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: 60.58, 0.0072/step Wall: 1692.9, 0.237713/step, 6.08809 hours remaining, 9388 kB of memory in use. ENERGY: 7800 16426.3667 2263.9021 329.7800 31.1105 -252480.2354 21901.3328 7324.8357 -475036.4429 16023.4935 -663215.8570 686.3627 -663087.1961 -663090.2297 695.3174 175247.2142 173737.1446 82512.5189 172215.6365 172222.7788 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: 61.35, 0.0077/step Wall: 1714.79, 0.218888/step, 5.59989 hours remaining, 9388 kB of memory in use. ENERGY: 7900 16613.1765 2263.0238 308.3248 24.8296 -252550.6381 21789.2552 7359.1774 -480824.2086 16498.7853 -668518.2741 706.7217 -668389.9417 -668388.7631 698.6185 174898.2343 173545.5523 82512.5189 174219.4937 174224.4940 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: 62.04, 0.0069/step Wall: 1737.96, 0.231635/step, 5.91955 hours remaining, 9388 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 16627.5865 2283.0166 306.4566 41.6697 -252533.9160 21767.4948 7312.4633 -486429.1051 16727.5344 -673896.7992 716.5201 -673763.5707 -673772.2803 708.6328 176699.5089 175658.0768 82512.5189 174860.8713 174878.1312 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: 62.7, 0.0066/step Wall: 1761.37, 0.234131/step, 5.97684 hours remaining, 9388 kB of memory in use. ENERGY: 8100 16193.2027 2262.8674 310.8865 36.8509 -252392.0846 21504.2883 7216.1088 -491191.2006 16283.9483 -679775.1322 697.5192 -679646.5830 -679638.1259 700.6216 178247.7940 176853.7911 82512.5189 176797.1946 176798.4942 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: 63.47, 0.0077/step Wall: 1783.94, 0.225712/step, 5.75565 hours remaining, 9388 kB of memory in use. ENERGY: 8200 15799.2143 2299.8118 293.2100 18.2877 -252522.0278 22121.4990 7146.8641 -496555.8990 15881.3989 -685517.6409 680.2761 -685388.5156 -685387.4854 693.5520 181019.6143 180283.4213 82512.5189 178285.1399 178289.5404 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