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 run0.namd TCL: Suspending until startup complete. Info: EXTENDED SYSTEM FILE eq2.xsc Info: SIMULATION PARAMETERS: Info: TIMESTEP 1 Info: NUMBER OF STEPS 10000 Info: STEPS PER CYCLE 20 Info: PERIODIC CELL BASIS 1 33.7137 19.4148 0 Info: PERIODIC CELL BASIS 2 0 38.8296 0 Info: PERIODIC CELL BASIS 3 0 0 89.032 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 eq2.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 run0.dcd Info: DCD FREQUENCY 100 Info: DCD FIRST STEP 100 Info: DCD FILE WILL CONTAIN UNIT CELL DATA Info: XST FILENAME run0.xst Info: XST FREQUENCY 100 Info: NO VELOCITY DCD OUTPUT Info: OUTPUT FILENAME run0 Info: BINARY OUTPUT FILES WILL BE USED Info: RESTART FILENAME run0.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, 150) Info: LANGEVIN DYNAMICS ACTIVE Info: LANGEVIN TEMPERATURE 295 Info: LANGEVIN DAMPING COEFFICIENT IS 20 INVERSE PS Info: LANGEVIN DYNAMICS NOT APPLIED TO HYDROGENS 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 96 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 1163418525 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB pore+dna.pdb Info: STRUCTURE FILE pore+dna.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 eq2.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: 2015 ATOMS Info: 3093 BONDS Info: 7106 ANGLES Info: 732 DIHEDRALS Info: 45 IMPROPERS Info: 0 CROSSTERMS Info: 0 EXCLUSIONS Info: 1758 CONSTRAINTS Info: 6045 DEGREES OF FREEDOM Info: 1922 HYDROGEN GROUPS Info: TOTAL MASS = 37568.5 amu Info: TOTAL CHARGE = -7.00015 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 4 (PERIODIC) Info: REMOVING COM VELOCITY 0.0437365 -0.0425089 0.00783756 Info: LARGEST PATCH (2) HAS 1038 ATOMS Info: CREATING 506 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 7392 kB of memory in use. Measuring processor speeds... Done. Info: Entering startup phase 7 with 7392 kB of memory in use. Info: CREATING 506 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 7392 kB of memory in use. Info: Finished startup with 7392 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 1085.5588 261.9974 160.5078 7.0268 -206553.0357 252.2406 38785.7919 16009.6243 2076.6359 -147913.6523 345.7438 -147832.5364 -147832.5364 345.7438 -57082.7098 -57116.6633 116550.8551 -57082.7098 -57116.6633 OPENING EXTENDED SYSTEM TRAJECTORY FILE Info: Initial time: 48 CPUs 0.0573037 s/step 0.663237 days/ns 7392 kB memory TIMING: 100 CPU: 0.27, 0.0026/step Wall: 6.7292, 0.0620684/step, 0.170688 hours remaining, 7392 kB of memory in use. ENERGY: 100 2152.0136 1257.3985 685.7676 82.5259 -202581.2883 6664.3577 12244.9338 -25516.9355 6321.5238 -198689.7029 1052.4849 -198645.9611 -198405.6293 2402.3037 16104.1862 16046.0695 116550.8551 39794.0521 39796.7953 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 0.44546 MAX 3.0948 MSGS: TOTAL 52 MAXC 3 MAXP 13 None Info: Adjusted background load on 31 nodes. Info: 474 of 474 computes have background load > 0.25844 Info: 474 of 474 computes have background load > 0.310128 Info: 474 of 474 computes have background load > 0.361816 Info: 474 of 474 computes have background load > 0.413504 Info: 474 of 474 computes have background load > 0.465192 Info: 474 of 474 computes have background load > 0.51688 Info: 474 of 474 computes have background load > 0.568568 Info: 464 of 474 computes have background load > 0.620255 Info: 464 of 474 computes have background load > 0.671943 Info: 326 of 474 computes have background load > 0.723631 Info: 326 of 474 computes have background load > 0.775319 Info: 326 of 474 computes have background load > 0.827007 Info: 326 of 474 computes have background load > 0.878695 Info: 326 of 474 computes have background load > 0.930383 Info: 326 of 474 computes have background load > 0.982071 Info: 326 of 474 computes have background load > 1.03376 Info: 326 of 474 computes have background load > 1.08545 Info: 326 of 474 computes have background load > 1.13714 Info: 326 of 474 computes have background load > 1.18882 LDB: LOAD: AVG 0.51688 MAX 1.19772 MSGS: TOTAL 58 MAXC 3 MAXP 16 Alg7 Warning: 9 processors are overloaded due to high background load. LDB: LOAD: AVG 0.51688 MAX 1.19772 MSGS: TOTAL 58 MAXC 3 MAXP 16 Alg7 Info: Initial time: 48 CPUs 0.0544668 s/step 0.630402 days/ns 7392 kB memory TIMING: 200 CPU: 0.5, 0.0023/step Wall: 12.8298, 0.0610065/step, 0.166073 hours remaining, 7392 kB of memory in use. ENERGY: 200 2384.8417 1114.9617 672.2509 70.5361 -201729.0035 8726.8892 11361.1260 -32395.6837 2744.6484 -207049.4331 456.9627 -207026.6431 -206926.6606 673.5856 34642.9184 34623.8748 116550.8551 33310.0457 33304.8256 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 0.586007 MAX 2.97348 MSGS: TOTAL 58 MAXC 3 MAXP 16 None Warning: 7 processors are overloaded due to high background load. LDB: LOAD: AVG 0.586007 MAX 2.97348 MSGS: TOTAL 58 MAXC 3 MAXP 16 Refine Info: Initial time: 48 CPUs 0.0779888 s/step 0.902649 days/ns 7392 kB memory TIMING: 300 CPU: 0.71, 0.0021/step Wall: 21.1286, 0.0829873/step, 0.223605 hours remaining, 7392 kB of memory in use. ENERGY: 300 2379.8390 990.3479 632.6539 74.4135 -201821.1395 8747.8911 11122.5843 -33668.8414 2257.3768 -209284.8745 375.8358 -209264.1473 -209232.6919 409.8358 34896.9716 34989.8031 116550.8551 36044.3934 36042.2098 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 0.546556 MAX 3.63934 MSGS: TOTAL 58 MAXC 3 MAXP 16 None Warning: 5 processors are overloaded due to high background load. LDB: LOAD: AVG 0.546556 MAX 3.63934 MSGS: TOTAL 58 MAXC 3 MAXP 16 Refine Info: Benchmark time: 48 CPUs 0.0674546 s/step 0.780725 days/ns 7392 kB memory TIMING: 400 CPU: 0.99, 0.0028/step Wall: 28.3684, 0.0723987/step, 0.193063 hours remaining, 7392 kB of memory in use. ENERGY: 400 2458.9016 977.5291 643.5859 74.9950 -201652.3922 8789.0838 11571.3772 -35615.4412 2098.9479 -210653.4129 349.4586 -210628.9247 -210631.8533 369.4729 32640.6993 32690.8350 116550.8551 34738.7134 34737.3388 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 0.0824028 s/step 0.953736 days/ns 7392 kB memory TIMING: 500 CPU: 1.21, 0.0022/step Wall: 36.6089, 0.0824044/step, 0.217456 hours remaining, 7392 kB of memory in use. ENERGY: 500 2466.5699 919.4497 611.8779 78.5748 -201766.3071 8825.5229 11462.3940 -36374.1946 2073.3758 -211702.7367 345.2011 -211682.4482 -211675.7401 350.2319 34198.0354 34217.8766 116550.8551 35635.1876 35633.4520 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 WRITING COORDINATES TO DCD FILE AT STEP 600 WRITING COORDINATES TO RESTART FILE AT STEP 600 FINISHED WRITING RESTART COORDINATES Info: Benchmark time: 48 CPUs 0.0838313 s/step 0.97027 days/ns 7392 kB memory TIMING: 600 CPU: 1.39, 0.0018/step Wall: 44.9921, 0.0838326/step, 0.218896 hours remaining, 7392 kB of memory in use. ENERGY: 600 2433.4215 919.1714 625.4878 79.4433 -201636.4426 8840.7610 11510.3801 -37315.3670 1983.8297 -212559.3148 330.2923 -212539.1084 -212534.9304 336.4503 38027.7490 38012.1203 116550.8551 35355.7437 35351.8457 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 600 WRITING VELOCITIES TO RESTART FILE AT STEP 600 FINISHED WRITING RESTART VELOCITIES TIMING: 700 CPU: 1.62, 0.0023/step Wall: 53.6199, 0.0862776/step, 0.222884 hours remaining, 7392 kB of memory in use. ENERGY: 700 2392.3098 867.6298 618.7338 72.0806 -201701.2805 8835.6574 11443.1272 -37597.2322 1933.0127 -213135.9613 321.8317 -213117.8062 -213107.6508 325.8591 34308.5601 34279.4130 116550.8551 35976.7682 35975.9467 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: 1.8, 0.0018/step Wall: 62.4449, 0.0882497/step, 0.225527 hours remaining, 7392 kB of memory in use. ENERGY: 800 2466.5913 864.8085 605.2078 72.4766 -201604.4190 8821.9650 11665.2200 -38483.4768 1868.5428 -213723.0837 311.0979 -213700.5381 -213708.1913 321.7637 37056.7669 37141.0896 116550.8551 35679.0819 35679.4138 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: 1.98, 0.0018/step Wall: 71.5381, 0.0909324/step, 0.229857 hours remaining, 7392 kB of memory in use. ENERGY: 900 2403.6574 861.6776 632.1306 65.2243 -201633.6450 8834.7203 11484.8441 -38633.6183 1902.7399 -214082.2691 316.7915 -214063.6542 -214057.7850 317.5159 35702.2292 35731.7449 116550.8551 35868.4508 35866.3260 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: 2.19, 0.0021/step Wall: 80.7286, 0.0919053/step, 0.229763 hours remaining, 7392 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 2440.8089 817.3235 611.3457 68.2769 -201605.5442 8994.3330 11528.4347 -39292.5648 1827.8866 -214609.6997 304.3290 -214586.7832 -214597.0735 314.0541 35612.6118 35626.3199 116550.8551 36168.3054 36164.9772 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: 2.37, 0.0018/step Wall: 88.8975, 0.0816886/step, 0.201952 hours remaining, 7392 kB of memory in use. ENERGY: 1100 2419.3707 809.8022 632.5167 66.0432 -201552.5099 8948.9419 11576.6501 -39616.1225 1828.2631 -214887.0444 304.3917 -214866.3950 -214868.5576 312.1679 35653.4928 35625.4061 116550.8551 35936.0990 35935.4352 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: 2.6, 0.0023/step Wall: 97.1381, 0.0824062/step, 0.201437 hours remaining, 7392 kB of memory in use. ENERGY: 1200 2406.9266 880.7661 622.2655 58.0537 -201520.5003 8954.1425 11440.2610 -40029.0585 1846.7292 -215340.4142 307.4661 -215321.9533 -215314.3810 309.4861 37021.9688 36993.1847 116550.8551 36339.5834 36338.9142 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: 2.85, 0.0025/step Wall: 105.986, 0.0884837/step, 0.213836 hours remaining, 7392 kB of memory in use. ENERGY: 1300 2400.8589 882.1693 610.9471 70.5744 -201478.7699 8872.9790 11548.6210 -40430.9926 1849.8692 -215673.7436 307.9889 -215651.5382 -215658.4683 312.3960 35885.0502 35819.5660 116550.8551 36532.3157 36529.8585 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: 3.11, 0.0026/step Wall: 115.527, 0.0954076/step, 0.227918 hours remaining, 7392 kB of memory in use. ENERGY: 1400 2398.3280 850.2815 611.8193 59.2052 -201516.8024 8820.0264 11556.1251 -40505.3827 1826.9954 -215899.4041 304.1806 -215881.7274 -215871.2481 308.1681 39187.8336 39195.9829 116550.8551 35370.5364 35370.0636 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: 3.29, 0.0018/step Wall: 123.667, 0.0814025/step, 0.1922 hours remaining, 7392 kB of memory in use. ENERGY: 1500 2380.3720 835.4007 597.7786 66.6546 -201460.3409 8882.9852 11380.1395 -40617.4000 1781.9392 -216152.4712 296.6791 -216130.5304 -216136.6510 304.7534 37580.9787 37550.2067 116550.8551 36210.0587 36209.1942 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: 3.53, 0.0024/step Wall: 132.578, 0.0891015/step, 0.207903 hours remaining, 7392 kB of memory in use. ENERGY: 1600 2376.4107 875.4183 598.1037 56.3119 -201464.9792 8770.2525 11459.9726 -40835.7660 1834.9559 -216329.3197 305.5060 -216309.1400 -216308.1085 305.2162 38404.5353 38420.3234 116550.8551 37575.8368 37576.6515 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: 3.7, 0.0017/step Wall: 140.12, 0.0754222/step, 0.17389 hours remaining, 7392 kB of memory in use. ENERGY: 1700 2345.5221 817.0489 561.0119 58.6333 -201448.2530 8754.3879 11529.1266 -40928.0915 1781.3655 -216529.2482 296.5836 -216509.8827 -216506.0773 302.8428 37062.1490 37119.8416 116550.8551 36979.6792 36979.7128 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: 4.04, 0.0034/step Wall: 148.357, 0.0823721/step, 0.187625 hours remaining, 7392 kB of memory in use. ENERGY: 1800 2342.4305 798.3028 604.8328 62.3431 -201375.0267 8798.2422 11514.8877 -41268.7549 1780.5731 -216742.1695 296.4517 -216722.0719 -216721.2828 295.4061 40443.9313 40505.4838 116550.8551 36788.2693 36785.5365 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: 4.28, 0.0024/step Wall: 156.955, 0.0859806/step, 0.193456 hours remaining, 7392 kB of memory in use. ENERGY: 1900 2358.7495 800.0245 589.0571 59.4331 -201331.4366 8774.1643 11423.9311 -41309.4399 1817.9540 -216817.5629 302.6753 -216796.6846 -216797.4718 305.9395 37092.3813 37090.3962 116550.8551 37245.5118 37243.5201 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: 4.54, 0.0026/step Wall: 164.637, 0.0768211/step, 0.170713 hours remaining, 7392 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 2310.4298 758.6505 573.7436 57.1357 -201294.3647 8681.9783 11322.9340 -41249.9309 1836.0344 -217003.3895 305.6855 -216980.6271 -216989.2511 305.2980 37121.9235 37148.8280 116550.8551 37796.0009 37794.9331 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: 4.84, 0.003/step Wall: 173.527, 0.0888975/step, 0.195081 hours remaining, 7392 kB of memory in use. ENERGY: 2100 2342.3190 723.9814 554.7433 56.7811 -201248.3930 8879.3331 11392.1974 -41886.2882 1861.8473 -217323.4785 309.9832 -217299.1237 -217310.8821 313.4704 37995.9519 38057.3795 116550.8551 37182.3182 37182.9073 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: 5.17, 0.0033/step Wall: 182.068, 0.0854053/step, 0.185045 hours remaining, 7392 kB of memory in use. ENERGY: 2200 2348.5173 747.9994 541.6597 58.4301 -201175.6730 8743.3372 11419.8595 -42045.1659 1892.7111 -217468.3245 315.1218 -217449.4477 -217442.0765 306.2609 37347.1096 37394.6420 116550.8551 37829.7900 37829.2310 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: 5.48, 0.0031/step Wall: 190.305, 0.0823758/step, 0.176193 hours remaining, 7392 kB of memory in use. ENERGY: 2300 2354.0462 774.7873 599.6793 66.7405 -201109.2312 8803.8602 11369.4860 -42512.5084 1834.5796 -217818.5606 305.4433 -217799.9812 -217789.3584 308.7893 37850.8148 37929.6534 116550.8551 37056.3943 37054.8153 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: 5.7, 0.0022/step Wall: 197.857, 0.0755148/step, 0.15942 hours remaining, 7392 kB of memory in use. ENERGY: 2400 2281.4225 782.0003 580.7412 52.3759 -201118.9956 8636.5958 11225.3841 -42304.9910 1913.3993 -217952.0674 318.5662 -217931.7289 -217930.2771 304.3819 39506.8958 39590.0121 116550.8551 37512.1294 37513.8826 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: 5.91, 0.0021/step Wall: 206.187, 0.0832992/step, 0.17354 hours remaining, 7392 kB of memory in use. ENERGY: 2500 2334.2952 849.1561 592.5579 54.4107 -201134.6989 8701.9544 11180.4779 -42714.7865 1825.4113 -218311.2219 303.9169 -218293.3993 -218280.6351 302.6117 38177.3320 38226.6155 116550.8551 38097.6128 38095.9753 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: 6.16, 0.0025/step Wall: 213.697, 0.075104/step, 0.15438 hours remaining, 7392 kB of memory in use. ENERGY: 2600 2304.9331 806.7004 610.2123 56.3848 -201015.5816 8731.1515 11199.6909 -43086.9277 1850.2513 -218543.1850 308.0525 -218521.6523 -218524.9122 305.1944 38000.1939 38043.1713 116550.8551 36908.6889 36907.6794 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: 6.4, 0.0024/step Wall: 221.079, 0.0738196/step, 0.14969 hours remaining, 7392 kB of memory in use. ENERGY: 2700 2305.1036 810.5565 601.4013 61.0063 -200969.8992 8720.5640 11211.0114 -43462.5241 1811.0937 -218911.6866 301.5331 -218891.4379 -218889.6227 305.3629 39118.1633 39213.0627 116550.8551 37187.9055 37186.8527 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 WRITING COORDINATES TO DCD FILE AT STEP 2800 WRITING COORDINATES TO RESTART FILE AT STEP 2800 FINISHED WRITING RESTART COORDINATES TIMING: 2800 CPU: 6.68, 0.0028/step Wall: 228.819, 0.0773996/step, 0.154799 hours remaining, 7392 kB of memory in use. ENERGY: 2800 2331.3345 782.0370 537.6329 58.3773 -200835.7799 8743.8229 11251.5352 -43881.2854 1812.7957 -219199.5298 301.8165 -219177.4309 -219180.8547 305.8838 36664.2844 36660.9634 116550.8551 36982.5154 36980.6944 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2800 WRITING VELOCITIES TO RESTART FILE AT STEP 2800 FINISHED WRITING RESTART VELOCITIES TIMING: 2900 CPU: 6.95, 0.0027/step Wall: 236.626, 0.0780739/step, 0.153979 hours remaining, 7392 kB of memory in use. ENERGY: 2900 2336.5953 796.6106 536.1577 63.8105 -200861.9027 8705.0620 11266.2564 -44101.9165 1799.6267 -219459.7000 299.6239 -219437.1817 -219441.7201 309.7881 34217.5525 34248.3248 116550.8551 37544.6411 37543.5401 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: 7.15, 0.002/step Wall: 243.577, 0.069504/step, 0.135147 hours remaining, 7392 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 2343.5373 810.8758 529.4314 50.4424 -200855.6083 8587.3513 11033.2316 -44079.0298 1836.5892 -219743.1791 305.7779 -219723.0752 -219718.1268 304.5650 35200.8542 35260.7905 116550.8551 36553.6099 36554.2402 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: 7.36, 0.0021/step Wall: 250.972, 0.0739546/step, 0.141746 hours remaining, 7392 kB of memory in use. ENERGY: 3100 2345.3306 779.3778 527.5868 64.3031 -200737.3157 8527.0710 11206.6495 -44639.8912 1882.8266 -220044.0616 313.4761 -220024.7213 -220016.2337 305.3447 35163.0491 35175.1294 116550.8551 36879.2278 36875.6006 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 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: 3200 CPU: 7.65, 0.0029/step Wall: 258.526, 0.0755347/step, 0.142677 hours remaining, 7392 kB of memory in use. ENERGY: 3200 2345.9589 784.7363 545.7066 59.9479 -200675.7297 8536.3506 11078.6118 -44967.7199 1851.1039 -220441.0338 308.1945 -220420.5831 -220415.6292 312.1929 37835.4119 37881.3275 116550.8551 37866.5764 37866.1177 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3200 TIMING: 3300 CPU: 7.9, 0.0025/step Wall: 266.277, 0.0775132/step, 0.144261 hours remaining, 7392 kB of memory in use. ENERGY: 3300 2355.3726 877.6963 525.1667 59.2254 -200631.1897 8617.0962 11111.2204 -45605.1142 1903.2997 -220787.2266 316.8847 -220766.2847 -220765.8851 314.4030 37552.5045 37571.9242 116550.8551 37390.2209 37389.8895 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: 8.25, 0.0035/step Wall: 273.596, 0.0731868/step, 0.134176 hours remaining, 7392 kB of memory in use. ENERGY: 3400 2410.4985 881.1783 542.1335 60.3028 -200561.3205 8590.0344 11164.6323 -46086.6817 1879.3235 -221119.8989 312.8928 -221098.4048 -221098.2740 311.6131 38751.9049 38812.8188 116550.8551 37765.5816 37763.9360 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: 8.49, 0.0024/step Wall: 281.146, 0.0755041/step, 0.136327 hours remaining, 7392 kB of memory in use. ENERGY: 3500 2406.6466 940.5385 539.4329 62.1997 -200602.2367 8563.1896 11031.8616 -46314.5231 1833.0241 -221539.8667 305.1843 -221517.2526 -221522.8534 311.1944 39816.3962 39837.4303 116550.8551 37880.0136 37879.0343 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: 8.83, 0.0034/step Wall: 289.516, 0.0837043/step, 0.148808 hours remaining, 7392 kB of memory in use. ENERGY: 3600 2392.7818 947.3059 523.4883 56.5363 -200622.9938 8639.2245 10866.7513 -46546.6442 1838.1454 -221905.4045 306.0370 -221881.7638 -221888.4667 305.5948 37312.7368 37295.1993 116550.8551 37728.0248 37726.1883 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: 9.11, 0.0028/step Wall: 297.116, 0.0759968/step, 0.132994 hours remaining, 7392 kB of memory in use. ENERGY: 3700 2407.4995 922.6792 567.2030 60.9409 -200636.9378 8424.9931 10918.6072 -46667.0239 1822.2399 -222179.7988 303.3889 -222156.2881 -222162.5593 306.0141 40308.8916 40368.5423 116550.8551 37480.5907 37480.3520 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: 9.38, 0.0027/step Wall: 304.696, 0.0758/step, 0.130544 hours remaining, 7392 kB of memory in use. ENERGY: 3800 2428.3848 899.1836 586.1861 67.9349 -200560.6791 8446.3118 10876.4020 -47307.4890 1932.7277 -222631.0372 321.7842 -222608.5713 -222610.6309 316.1062 36843.3199 36805.0876 116550.8551 37073.0634 37072.1896 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: 9.7, 0.0032/step Wall: 312.107, 0.0741105/step, 0.125576 hours remaining, 7392 kB of memory in use. ENERGY: 3900 2414.5988 920.0745 598.7435 59.1994 -200561.1351 8343.3540 10954.5649 -47703.3300 1865.8361 -223108.0938 310.6473 -223087.3598 -223082.8394 317.3045 39296.0752 39329.4512 116550.8551 37540.0254 37538.0518 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: 9.99, 0.0029/step Wall: 319.983, 0.0787614/step, 0.131269 hours remaining, 7392 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 2406.8421 945.0824 547.9565 62.7749 -200461.0439 8339.8517 10842.3754 -48071.5938 1869.2858 -223518.4688 311.2216 -223494.8207 -223502.9535 309.0069 37670.2356 37683.2931 116550.8551 37087.1737 37085.3727 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: 10.24, 0.0025/step Wall: 327.726, 0.0774276/step, 0.126895 hours remaining, 7392 kB of memory in use. ENERGY: 4100 2403.6462 925.2264 568.8175 64.9914 -200466.8281 8581.5091 10757.1828 -48697.6573 1926.5073 -223936.6048 320.7486 -223912.2996 -223920.4638 314.6149 33364.9872 33367.2588 116550.8551 37405.1898 37403.5118 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: 10.57, 0.0033/step Wall: 335.586, 0.0786001/step, 0.126634 hours remaining, 7392 kB of memory in use. ENERGY: 4200 2324.6804 937.8005 567.4720 59.3970 -200369.6087 8489.3523 10779.5091 -49067.4878 1890.5032 -224388.3820 314.7542 -224365.1321 -224368.6963 315.1137 37549.3304 37604.8576 116550.8551 37112.9055 37111.5718 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: 10.89, 0.0032/step Wall: 343.726, 0.0813977/step, 0.12888 hours remaining, 7392 kB of memory in use. ENERGY: 4300 2357.8689 902.4333 597.7262 55.0782 -200427.1835 8405.9395 10740.3938 -49385.7412 1901.4222 -224852.0625 316.5721 -224827.5465 -224836.7013 323.9895 36369.8883 36441.6105 116550.8551 37833.8461 37831.5498 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 0.577771 MAX 3.19008 MSGS: TOTAL 58 MAXC 3 MAXP 16 None Warning: 7 processors are overloaded due to high background load. LDB: LOAD: AVG 0.577771 MAX 3.19008 MSGS: TOTAL 58 MAXC 3 MAXP 16 Refine TIMING: 4400 CPU: 11.19, 0.003/step Wall: 352.514, 0.0878824/step, 0.136706 hours remaining, 7392 kB of memory in use. ENERGY: 4400 2389.9568 983.7670 566.9774 59.6728 -200447.7417 8430.9236 10798.4398 -50073.8305 1890.3238 -225401.5109 314.7243 -225379.7520 -225376.5534 319.8434 38606.8745 38681.9884 116550.8551 37289.6222 37289.1486 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: 11.51, 0.0032/step Wall: 361.382, 0.0886818/step, 0.135486 hours remaining, 7392 kB of memory in use. ENERGY: 4500 2379.4603 1020.5713 572.0329 57.0852 -200438.0235 8402.6164 10794.7665 -50536.1591 1892.7275 -225854.9226 315.1245 -225832.1240 -225833.6185 314.5298 38876.4602 38981.4557 116550.8551 37510.3724 37508.3441 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: 11.71, 0.002/step Wall: 369.065, 0.076827/step, 0.11524 hours remaining, 7392 kB of memory in use. ENERGY: 4600 2404.0857 1005.1453 581.1913 56.1604 -200330.9827 8322.7460 10788.5148 -51135.7490 1909.8802 -226399.0081 317.9803 -226378.9204 -226371.2393 319.8856 34508.1658 34507.7365 116550.8551 37769.6914 37767.5256 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: 11.99, 0.0028/step Wall: 376.616, 0.0755083/step, 0.111165 hours remaining, 7392 kB of memory in use. ENERGY: 4700 2447.5660 1012.1609 564.4434 58.3578 -200377.4286 8338.2290 10624.5920 -51561.5235 1919.0672 -226974.5359 319.5099 -226951.4175 -226955.2399 319.3471 39219.4376 39180.3589 116550.8551 37404.5869 37402.6997 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: 12.3, 0.0031/step Wall: 384.525, 0.0790942/step, 0.114247 hours remaining, 7392 kB of memory in use. ENERGY: 4800 2409.2250 1020.2349 590.4350 51.3069 -200372.2092 8274.7575 10699.4187 -52133.6180 1934.0226 -227526.4267 321.9998 -227506.8413 -227496.4218 320.8819 39497.0617 39478.5664 116550.8551 37025.7301 37026.5541 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 WRITING COORDINATES TO DCD FILE AT STEP 4900 WRITING COORDINATES TO RESTART FILE AT STEP 4900 FINISHED WRITING RESTART COORDINATES TIMING: 4900 CPU: 12.59, 0.0029/step Wall: 393.073, 0.0854822/step, 0.1211 hours remaining, 7392 kB of memory in use. ENERGY: 4900 2452.8467 1043.7059 571.3506 61.6728 -200295.3640 8413.2257 10775.8326 -53075.8443 1934.8436 -228117.7305 322.1365 -228097.1058 -228091.4081 320.3266 37473.9284 37480.6365 116550.8551 37409.6523 37406.6983 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4900 WRITING VELOCITIES TO RESTART FILE AT STEP 4900 FINISHED WRITING RESTART VELOCITIES TIMING: 5000 CPU: 12.82, 0.0023/step Wall: 401.015, 0.0794183/step, 0.110303 hours remaining, 7392 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 2429.2853 1092.8214 550.5416 67.0741 -200315.3163 8295.4876 10650.9841 -53399.1309 1894.3357 -228733.9173 315.3923 -228711.8265 -228709.7019 316.5751 36712.4304 36745.9216 116550.8551 37735.1785 37732.9172 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: 13.11, 0.0029/step Wall: 409.336, 0.0832081/step, 0.113255 hours remaining, 7392 kB of memory in use. ENERGY: 5100 2422.6812 1019.6640 566.8164 64.4087 -200286.9311 8289.8582 10667.1381 -53917.9511 1938.1767 -229236.1389 322.6914 -229214.3434 -229211.7404 320.0242 35763.4450 35787.2639 116550.8551 38173.1252 38171.6141 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: 13.39, 0.0028/step Wall: 417.865, 0.0852909/step, 0.113721 hours remaining, 7392 kB of memory in use. ENERGY: 5200 2463.7427 1028.8367 565.7794 69.4143 -200233.9534 8335.7866 10565.7110 -54600.4295 1956.2219 -229848.8903 325.6958 -229823.3021 -229834.7762 321.4718 35434.7245 35473.1572 116550.8551 36946.3918 36945.3807 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: 13.58, 0.0019/step Wall: 426.344, 0.0847846/step, 0.110691 hours remaining, 7392 kB of memory in use. ENERGY: 5300 2412.9441 1020.7859 547.9659 65.0730 -200183.0491 8351.0369 10568.5493 -55155.2721 1879.6617 -230492.3043 312.9491 -230467.6260 -230474.8832 317.1567 40322.1823 40416.6917 116550.8551 38018.0038 38018.2571 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: 13.82, 0.0024/step Wall: 434.923, 0.0857912/step, 0.109622 hours remaining, 7392 kB of memory in use. ENERGY: 5400 2489.3627 1022.5026 566.2408 60.7594 -200045.0746 8381.2521 10741.4572 -56194.1900 1915.1509 -231062.5389 318.8578 -231037.0305 -231046.8305 320.6173 37444.8342 37540.4472 116550.8551 37411.8916 37409.3147 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 WRITING COORDINATES TO DCD FILE AT STEP 5500 WRITING COORDINATES TO RESTART FILE AT STEP 5500 FINISHED WRITING RESTART COORDINATES TIMING: 5500 CPU: 14.18, 0.0036/step Wall: 442.858, 0.0793552/step, 0.099194 hours remaining, 7392 kB of memory in use. ENERGY: 5500 2448.2165 1071.7815 551.2121 66.0896 -200053.5316 8192.6569 10618.2793 -56445.1740 1960.0737 -231590.3959 326.3371 -231567.3642 -231567.5416 321.8851 37769.4135 37840.4437 116550.8551 38587.0903 38586.5677 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5500 WRITING VELOCITIES TO RESTART FILE AT STEP 5500 FINISHED WRITING RESTART VELOCITIES TIMING: 5600 CPU: 14.6, 0.0042/step Wall: 451.834, 0.089761/step, 0.109708 hours remaining, 7392 kB of memory in use. ENERGY: 5600 2419.4269 1060.1412 549.7805 61.0445 -200014.5373 8206.3955 10554.6346 -57056.7743 1862.4726 -232357.4157 310.0873 -232335.6016 -232331.2839 320.0279 38442.9353 38499.7258 116550.8551 38023.8104 38021.3699 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: 14.88, 0.0028/step Wall: 459.187, 0.0735243/step, 0.0878207 hours remaining, 7392 kB of memory in use. ENERGY: 5700 2430.3773 958.8623 509.0093 59.6659 -200069.2419 8246.7981 10512.4833 -57517.0221 1967.7287 -232901.3392 327.6116 -232879.0881 -232877.7596 323.2614 38423.6541 38483.0756 116550.8551 38925.9162 38925.4515 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: 15.17, 0.0029/step Wall: 467.627, 0.0843983/step, 0.0984646 hours remaining, 7392 kB of memory in use. ENERGY: 5800 2436.6545 937.3030 511.9529 54.2545 -199974.6984 8106.3418 10443.0882 -58160.8060 1970.1207 -233675.7887 328.0099 -233650.0749 -233659.0958 329.8198 38514.0276 38498.9379 116550.8551 37562.5795 37560.8825 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: 15.49, 0.0032/step Wall: 475.915, 0.0828836/step, 0.0943952 hours remaining, 7392 kB of memory in use. ENERGY: 5900 2409.8621 987.6375 516.5058 53.3730 -199956.6950 8097.1901 10439.7709 -59018.0808 1982.8473 -234487.5892 330.1288 -234462.8935 -234467.7250 331.1095 38499.8168 38536.0595 116550.8551 37262.2566 37259.6874 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 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: 6000 CPU: 15.7, 0.0021/step Wall: 483.198, 0.0728271/step, 0.0809191 hours remaining, 7392 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 2411.8213 969.6637 554.4547 57.4639 -199899.8134 8083.7862 10486.2307 -60015.6730 2034.9330 -235317.1328 338.8006 -235294.3565 -235292.2543 336.5340 35127.4716 35105.2699 116550.8551 39233.0235 39231.1792 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6000 TIMING: 6100 CPU: 15.99, 0.0029/step Wall: 491.365, 0.0816688/step, 0.0884745 hours remaining, 7392 kB of memory in use. ENERGY: 6100 2398.8125 887.9946 554.5973 69.4214 -199748.8831 8247.7505 10566.8792 -61182.2320 1962.5610 -236243.0987 326.7512 -236219.2748 -236221.2353 334.6615 39183.2611 39082.3863 116550.8551 38301.2191 38298.2238 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: 16.26, 0.0027/step Wall: 499.924, 0.0855991/step, 0.0903547 hours remaining, 7392 kB of memory in use. ENERGY: 6200 2387.3905 937.6435 572.8305 60.5955 -199770.0687 8096.2136 10435.7420 -61669.6367 1949.7345 -236999.5552 324.6157 -236976.1292 -236974.1662 327.6831 38859.1768 38814.9705 116550.8551 38504.3651 38503.3274 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 WRITING COORDINATES TO DCD FILE AT STEP 6300 WRITING COORDINATES TO RESTART FILE AT STEP 6300 FINISHED WRITING RESTART COORDINATES TIMING: 6300 CPU: 16.55, 0.0029/step Wall: 507.867, 0.0794301/step, 0.0816364 hours remaining, 7392 kB of memory in use. ENERGY: 6300 2427.5161 940.1146 574.4205 61.5624 -199707.7841 8095.8892 10614.9636 -62720.7506 1940.2740 -237773.7943 323.0406 -237752.5286 -237744.6859 329.7855 40221.6660 40138.0771 116550.8551 38716.9629 38713.8065 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6300 WRITING VELOCITIES TO RESTART FILE AT STEP 6300 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 6400 WRITING COORDINATES TO RESTART FILE AT STEP 6400 FINISHED WRITING RESTART COORDINATES TIMING: 6400 CPU: 16.79, 0.0024/step Wall: 515.688, 0.0782042/step, 0.0782042 hours remaining, 7392 kB of memory in use. ENERGY: 6400 2454.0402 918.4903 602.8364 70.6129 -199707.9181 8046.3659 10491.4214 -63286.9337 1968.3367 -238442.7480 327.7128 -238419.5818 -238419.8067 327.9944 36220.4746 36215.5367 116550.8551 39008.8234 39006.2382 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6400 WRITING VELOCITIES TO RESTART FILE AT STEP 6400 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 6500 WRITING COORDINATES TO RESTART FILE AT STEP 6500 FINISHED WRITING RESTART COORDINATES TIMING: 6500 CPU: 17.01, 0.0022/step Wall: 523.171, 0.0748323/step, 0.0727537 hours remaining, 7392 kB of memory in use. ENERGY: 6500 2387.2937 968.1526 609.7883 56.0540 -199688.8320 8061.0830 10367.4258 -64101.2820 1969.8828 -239370.4337 327.9703 -239349.0243 -239340.5439 326.6474 39141.4706 39081.7593 116550.8551 39969.8635 39968.5268 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6500 WRITING VELOCITIES TO RESTART FILE AT STEP 6500 FINISHED WRITING RESTART VELOCITIES TIMING: 6600 CPU: 17.24, 0.0023/step Wall: 530.994, 0.0782302/step, 0.0738841 hours remaining, 7392 kB of memory in use. ENERGY: 6600 2391.0256 997.0186 606.6789 58.2791 -199713.4136 8112.3895 10376.1423 -64890.6285 1965.1788 -240097.3294 327.1871 -240072.8152 -240077.5747 324.2869 38850.8726 38855.5102 116550.8551 38739.0307 38737.5535 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: 17.53, 0.0029/step Wall: 539.474, 0.0848018/step, 0.077735 hours remaining, 7392 kB of memory in use. ENERGY: 6700 2405.7086 1007.5198 594.0509 51.7956 -199735.2293 8115.5703 10350.4007 -65688.3983 2057.4341 -240841.1477 342.5469 -240818.1576 -240815.3114 330.1635 38660.2362 38683.2654 116550.8551 39226.2966 39222.5955 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: 17.89, 0.0036/step Wall: 548.205, 0.0873023/step, 0.077602 hours remaining, 7392 kB of memory in use. ENERGY: 6800 2406.3262 900.9476 548.1293 51.5526 -199807.9190 8107.8855 10276.3165 -66354.5654 2019.4517 -241851.8750 336.2231 -241830.5509 -241821.3824 335.7472 40006.6217 40073.1910 116550.8551 39925.2781 39924.0851 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 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: 6900 CPU: 19.2, 0.0131/step Wall: 560.118, 0.119134/step, 0.102587 hours remaining, 7392 kB of memory in use. ENERGY: 6900 2364.8068 998.8274 542.7390 53.2919 -199609.2045 8116.7653 10463.9464 -67666.9800 1985.3431 -242750.4646 330.5443 -242726.6188 -242728.2478 330.9775 41517.9992 41532.6218 116550.8551 39989.5222 39986.3554 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6900 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: 7000 CPU: 19.48, 0.0028/step Wall: 568.057, 0.0793914/step, 0.0661595 hours remaining, 7392 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 2369.9517 939.2484 529.2628 52.3885 -199646.8511 7919.6507 10259.3598 -68103.3002 1972.4089 -243707.8805 328.3908 -243683.7504 -243685.1845 329.2385 38823.7450 38891.8242 116550.8551 39874.9798 39872.3543 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7000 TIMING: 7100 CPU: 19.64, 0.0016/step Wall: 576.145, 0.0808782/step, 0.0651519 hours remaining, 7392 kB of memory in use. ENERGY: 7100 2423.9092 987.9048 546.0761 60.6152 -199596.0872 7993.0776 10367.8696 -69402.4692 1962.1712 -244656.9328 326.6863 -244632.1267 -244636.9646 330.5644 37130.3281 37215.6748 116550.8551 39826.1788 39825.2797 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: 19.91, 0.0027/step Wall: 583.564, 0.074191/step, 0.0577041 hours remaining, 7392 kB of memory in use. ENERGY: 7200 2401.1797 942.5576 581.3015 65.2253 -199524.3480 8045.1031 10360.2078 -70438.6566 2067.0438 -245500.3859 344.1468 -245476.6355 -245476.2476 336.1498 41559.4069 41547.8130 116550.8551 40756.0981 40751.7632 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: 20.15, 0.0024/step Wall: 591.739, 0.081751/step, 0.0613132 hours remaining, 7392 kB of memory in use. ENERGY: 7300 2466.5899 948.5302 577.8422 64.0214 -199567.6477 8052.2477 10351.8910 -71415.7422 1968.4720 -246553.7956 327.7354 -246531.8487 -246523.4917 334.7572 39705.2163 39734.2305 116550.8551 39674.3374 39670.9035 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: 20.31, 0.0016/step Wall: 599.694, 0.0795448/step, 0.057449 hours remaining, 7392 kB of memory in use. ENERGY: 7400 2416.6981 1072.3446 594.5771 63.4123 -199540.4096 8043.6766 10322.5627 -72572.7787 1988.1635 -247611.7533 331.0139 -247587.3928 -247587.8360 335.2971 40745.3802 40734.6071 116550.8551 40637.3974 40636.0216 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: 20.54, 0.0023/step Wall: 608.084, 0.0839052/step, 0.0582675 hours remaining, 7392 kB of memory in use. ENERGY: 7500 2393.7594 987.2482 546.5329 65.8462 -199574.2573 7887.2680 10328.4998 -73249.1409 2103.3400 -248510.9038 350.1899 -248491.1252 -248476.0541 338.2733 41757.5360 41755.6935 116550.8551 39919.7032 39916.2404 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: 20.78, 0.0024/step Wall: 616.22, 0.0813632/step, 0.0542421 hours remaining, 7392 kB of memory in use. ENERGY: 7600 2465.5788 976.3696 559.5280 59.9370 -199598.1962 8037.5583 10371.3276 -74560.5666 2016.3142 -249672.1492 335.7007 -249648.9545 -249644.9452 342.6533 42609.6168 42684.8852 116550.8551 41674.4806 41670.8510 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 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: 7700 CPU: 21.03, 0.0025/step Wall: 624.539, 0.0831867/step, 0.053147 hours remaining, 7392 kB of memory in use. ENERGY: 7700 2422.7071 954.3585 550.1541 61.1081 -199640.4895 8105.5994 10318.4374 -75446.7199 1998.4962 -250676.3485 332.7342 -250654.4767 -250646.7461 336.2984 41085.0698 41112.3595 116550.8551 42161.9001 42159.3848 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7700 TIMING: 7800 CPU: 21.21, 0.0018/step Wall: 632.82, 0.0828144/step, 0.0506088 hours remaining, 7392 kB of memory in use. ENERGY: 7800 2451.0958 951.6949 565.0674 67.7785 -199629.5563 8182.1111 10543.2513 -76898.8247 2045.9902 -251721.3918 340.6416 -251694.5551 -251705.3471 342.3865 40744.3027 40860.0551 116550.8551 40485.1304 40482.3302 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: 21.4, 0.0019/step Wall: 641.684, 0.0886319/step, 0.051702 hours remaining, 7392 kB of memory in use. ENERGY: 7900 2444.6569 982.4049 602.6836 71.4319 -199700.4100 8140.0724 10403.3744 -77779.9029 2025.6182 -252810.0706 337.2498 -252785.1831 -252788.7889 340.7261 38399.2311 38516.4183 116550.8551 41540.8350 41537.1129 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: 21.6, 0.002/step Wall: 649.97, 0.0828627/step, 0.0460348 hours remaining, 7392 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 2416.9788 981.1842 565.0042 69.5285 -199756.1704 8204.5418 10481.4546 -78887.6827 2010.5692 -253914.5919 334.7442 -253889.6942 -253894.5135 343.2776 43230.9766 43328.8098 116550.8551 42533.7828 42529.4463 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 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: 8100 CPU: 21.84, 0.0024/step Wall: 657.852, 0.0788238/step, 0.0416014 hours remaining, 7392 kB of memory in use. ENERGY: 8100 2473.7665 989.5027 579.4569 64.3317 -199802.2208 8098.8487 10427.9230 -79861.9993 2060.5871 -254969.8035 343.0718 -254945.2008 -254948.1712 347.3182 41155.9450 41236.4627 116550.8551 41953.7733 41951.1551 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8100 TIMING: 8200 CPU: 22.07, 0.0023/step Wall: 665.593, 0.0774113/step, 0.0387056 hours remaining, 7392 kB of memory in use. ENERGY: 8200 2423.5557 1018.8827 567.8525 67.0831 -199893.6252 7943.6307 10319.5937 -80665.1128 2140.9033 -256077.2363 356.4439 -256056.5443 -256045.8398 345.5579 44393.2457 44387.8567 116550.8551 42335.3984 42331.4347 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 TIMING: 8300 CPU: 22.28, 0.0021/step Wall: 674.573, 0.0897912/step, 0.0424014 hours remaining, 7392 kB of memory in use. ENERGY: 8300 2374.5464 1009.7725 594.5490 66.1709 -199977.1342 8096.6834 10205.7532 -81719.6813 2020.8503 -257328.4898 336.4560 -257301.8220 -257313.5354 347.6258 44496.3768 44548.7434 116550.8551 42701.3030 42699.0806 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8300 WRITING COORDINATES TO DCD FILE AT STEP 8300 WRITING COORDINATES TO RESTART FILE AT STEP 8300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8300 FINISHED WRITING RESTART VELOCITIES LDB: LOAD: AVG 0.563689 MAX 3.90102 MSGS: TOTAL 58 MAXC 3 MAXP 16 None Warning: 8 processors are overloaded due to high background load. LDB: LOAD: AVG 0.563689 MAX 3.90102 MSGS: TOTAL 58 MAXC 3 MAXP 16 Refine TIMING: 8400 CPU: 22.6, 0.0032/step Wall: 682.554, 0.0798133/step, 0.0354726 hours remaining, 7392 kB of memory in use. ENERGY: 8400 2426.5967 1043.7663 576.0199 69.8588 -199985.1067 8170.0555 10396.6200 -83220.9445 2072.0142 -258451.1197 344.9744 -258428.5703 -258425.7061 342.0038 43156.7630 43181.3543 116550.8551 42752.3002 42749.3301 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8400 WRITING COORDINATES TO DCD FILE AT STEP 8400 WRITING COORDINATES TO RESTART FILE AT STEP 8400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8400 FINISHED WRITING RESTART VELOCITIES TIMING: 8500 CPU: 22.75, 0.0015/step Wall: 692.068, 0.0951441/step, 0.0396434 hours remaining, 7392 kB of memory in use. ENERGY: 8500 2421.0809 1024.0953 618.6731 68.9006 -200001.7382 8180.2099 10544.2511 -84528.2607 2127.2251 -259545.5628 354.1665 -259524.5963 -259517.2431 348.1129 41856.5594 41819.0780 116550.8551 42819.3364 42815.2956 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8500 WRITING COORDINATES TO DCD FILE AT STEP 8500 WRITING COORDINATES TO RESTART FILE AT STEP 8500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8500 FINISHED WRITING RESTART VELOCITIES TIMING: 8600 CPU: 23, 0.0025/step Wall: 700.784, 0.0871562/step, 0.0338941 hours remaining, 7392 kB of memory in use. ENERGY: 8600 2410.5079 1016.5210 603.0618 65.3532 -200036.3853 8326.2445 10529.4568 -85732.4175 2028.9275 -260788.7300 337.8008 -260762.2119 -260775.0259 344.2736 42510.3635 42526.5020 116550.8551 43540.5324 43538.6319 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8600 WRITING COORDINATES TO DCD FILE AT STEP 8600 WRITING COORDINATES TO RESTART FILE AT STEP 8600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8600 FINISHED WRITING RESTART VELOCITIES TIMING: 8700 CPU: 23.3, 0.003/step Wall: 709.86, 0.0907653/step, 0.0327764 hours remaining, 7392 kB of memory in use. ENERGY: 8700 2423.4810 1007.6341 563.0097 62.0840 -200037.4496 8299.9545 10762.7552 -86999.6722 2138.1203 -261780.0830 355.9805 -261757.8392 -261754.7409 342.9121 43096.8580 43110.1821 116550.8551 42916.8279 42915.2396 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8700 WRITING COORDINATES TO DCD FILE AT STEP 8700 WRITING COORDINATES TO RESTART FILE AT STEP 8700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8700 FINISHED WRITING RESTART VELOCITIES TIMING: 8800 CPU: 23.61, 0.0031/step Wall: 719.833, 0.0997299/step, 0.0332433 hours remaining, 7392 kB of memory in use. ENERGY: 8800 2449.9889 974.6825 568.8950 70.2678 -200138.2469 8214.6525 10669.7474 -87869.2467 2029.3089 -263029.9505 337.8642 -263004.1774 -263014.2685 348.1998 43115.3066 43144.5809 116550.8551 43357.2918 43351.9017 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8800 WRITING COORDINATES TO DCD FILE AT STEP 8800 WRITING COORDINATES TO RESTART FILE AT STEP 8800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8800 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 8900 WRITING COORDINATES TO RESTART FILE AT STEP 8900 FINISHED WRITING RESTART COORDINATES TIMING: 8900 CPU: 23.92, 0.0031/step Wall: 728.76, 0.0892654/step, 0.0272755 hours remaining, 7392 kB of memory in use. ENERGY: 8900 2447.5170 992.7907 587.0146 67.2506 -200259.5402 8283.1748 10702.6743 -88992.1254 2014.2586 -264156.9849 335.3585 -264131.2283 -264142.8508 345.2032 44331.2170 44398.2779 116550.8551 44196.1974 44194.6005 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8900 WRITING VELOCITIES TO RESTART FILE AT STEP 8900 FINISHED WRITING RESTART VELOCITIES TIMING: 9000 CPU: 24.15, 0.0023/step Wall: 738.254, 0.094943/step, 0.0263731 hours remaining, 7392 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: 9000 2465.1771 986.8730 599.1201 71.5768 -200220.3677 8285.7463 10861.9511 -90394.4482 1983.7084 -265360.6630 330.2721 -265338.8431 -265335.6363 344.1859 45141.7892 45138.3569 116550.8551 45109.5223 45104.4565 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9000 WRITING COORDINATES TO DCD FILE AT STEP 9000 WRITING COORDINATES TO RESTART FILE AT STEP 9000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9000 FINISHED WRITING RESTART VELOCITIES TIMING: 9100 CPU: 24.4, 0.0025/step Wall: 747.404, 0.0915009/step, 0.0228752 hours remaining, 7392 kB of memory in use. ENERGY: 9100 2432.6574 1033.4440 578.9925 69.2374 -200342.6342 8323.9639 10661.6320 -91323.8271 2096.6331 -266469.9010 349.0732 -266445.9117 -266451.7076 340.2588 43861.3795 43839.7471 116550.8551 44858.2866 44856.2387 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9100 WRITING COORDINATES TO DCD FILE AT STEP 9100 WRITING COORDINATES TO RESTART FILE AT STEP 9100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9100 FINISHED WRITING RESTART VELOCITIES TIMING: 9200 CPU: 24.67, 0.0027/step Wall: 757.119, 0.0971471/step, 0.0215883 hours remaining, 7392 kB of memory in use. ENERGY: 9200 2500.7608 999.0410 611.7818 60.2329 -200382.7394 8494.3204 10894.7274 -92838.4019 2010.8981 -267649.3790 334.7990 -267626.5982 -267628.4209 340.8772 45235.2408 45185.9693 116550.8551 44816.5827 44815.2664 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9200 WRITING COORDINATES TO DCD FILE AT STEP 9200 WRITING COORDINATES TO RESTART FILE AT STEP 9200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9200 FINISHED WRITING RESTART VELOCITIES TIMING: 9300 CPU: 24.98, 0.0031/step Wall: 766.25, 0.091305/step, 0.0177538 hours remaining, 7392 kB of memory in use. ENERGY: 9300 2505.4156 1023.0427 612.3228 71.2420 -200423.1577 8365.0686 10841.5944 -93811.0362 2038.4812 -268777.0267 339.3914 -268754.2908 -268755.3823 339.7331 45566.0691 45476.4002 116550.8551 45043.2159 45038.8329 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9300 WRITING COORDINATES TO DCD FILE AT STEP 9300 WRITING COORDINATES TO RESTART FILE AT STEP 9300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9300 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 9400 WRITING COORDINATES TO RESTART FILE AT STEP 9400 FINISHED WRITING RESTART COORDINATES TIMING: 9400 CPU: 25.24, 0.0026/step Wall: 775.453, 0.0920388/step, 0.0153398 hours remaining, 7392 kB of memory in use. ENERGY: 9400 2436.4691 969.2986 586.0608 68.4096 -200512.8370 8353.3760 10620.0909 -94508.7312 2043.9256 -269943.9375 340.2978 -269921.3976 -269924.4065 342.9719 45942.7329 45915.0170 116550.8551 46348.9721 46347.1241 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9400 WRITING VELOCITIES TO RESTART FILE AT STEP 9400 FINISHED WRITING RESTART VELOCITIES TIMING: 9500 CPU: 25.48, 0.0024/step Wall: 784.971, 0.0951728/step, 0.0132184 hours remaining, 7392 kB of memory in use. ENERGY: 9500 2480.0651 1011.4207 608.1304 63.9869 -200639.3203 8386.1166 10772.3251 -95830.0053 2065.1228 -271082.1580 343.8270 -271059.0265 -271062.8300 346.2500 46583.5908 46540.9445 116550.8551 45167.0207 45163.7563 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9500 WRITING COORDINATES TO DCD FILE AT STEP 9500 WRITING COORDINATES TO RESTART FILE AT STEP 9500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 9600 WRITING COORDINATES TO RESTART FILE AT STEP 9600 FINISHED WRITING RESTART COORDINATES TIMING: 9600 CPU: 25.78, 0.003/step Wall: 793.734, 0.0876315/step, 0.00973683 hours remaining, 7392 kB of memory in use. ENERGY: 9600 2471.6844 1049.2774 608.1683 73.4564 -200672.5457 8350.0712 10866.4779 -97005.7384 2128.2611 -272130.8874 354.3390 -272111.4553 -272101.0861 349.3301 47350.6590 47400.2526 116550.8551 45198.1435 45194.7188 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9600 WRITING VELOCITIES TO RESTART FILE AT STEP 9600 FINISHED WRITING RESTART VELOCITIES TIMING: 9700 CPU: 26.04, 0.0026/step Wall: 802.929, 0.0919518/step, 0.00766265 hours remaining, 7392 kB of memory in use. ENERGY: 9700 2542.1128 1052.1711 579.3555 68.7766 -200648.4284 8596.6537 10884.2081 -98431.3407 2055.9252 -273300.5661 342.2957 -273276.9335 -273283.3362 344.2497 47982.5624 48066.8609 116550.8551 46741.5881 46737.8419 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9700 WRITING COORDINATES TO DCD FILE AT STEP 9700 WRITING COORDINATES TO RESTART FILE AT STEP 9700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9700 FINISHED WRITING RESTART VELOCITIES TIMING: 9800 CPU: 26.28, 0.0024/step Wall: 812.111, 0.0918222/step, 0.00510123 hours remaining, 7392 kB of memory in use. ENERGY: 9800 2553.1467 1021.4294 609.8856 70.2177 -200688.1806 8512.7925 10961.2294 -99551.9925 2028.7026 -274482.7692 337.7633 -274459.8612 -274465.3118 341.6054 47793.1963 47845.9471 116550.8551 46280.0393 46276.1403 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9800 WRITING COORDINATES TO DCD FILE AT STEP 9800 WRITING COORDINATES TO RESTART FILE AT STEP 9800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9800 FINISHED WRITING RESTART VELOCITIES TIMING: 9900 CPU: 26.51, 0.0023/step Wall: 819.878, 0.0776676/step, 0.00215743 hours remaining, 7392 kB of memory in use. ENERGY: 9900 2484.9930 1088.8117 607.6580 67.6673 -200830.7676 8498.6014 10865.4799 -100443.3467 2033.7247 -275627.1783 338.5995 -275603.1976 -275612.5731 336.3460 46269.2581 46297.3901 116550.8551 46859.4769 46856.8969 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9900 WRITING COORDINATES TO DCD FILE AT STEP 9900 WRITING COORDINATES TO RESTART FILE AT STEP 9900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9900 FINISHED WRITING RESTART VELOCITIES TIMING: 10000 CPU: 26.72, 0.0021/step Wall: 829.24, 0.0936238/step, 0 hours remaining, 7392 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: 10000 2515.3678 1018.2645 603.2310 76.1656 -200815.4835 8503.8096 11031.8158 -101762.9788 2064.3337 -276765.4742 343.6956 -276746.7134 -276737.3708 341.7087 49246.4998 49262.5486 116550.8551 46765.2135 46762.0746 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10000 WRITING COORDINATES TO DCD FILE AT STEP 10000 WRITING COORDINATES TO RESTART FILE AT STEP 10000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10000 FINISHED WRITING RESTART VELOCITIES WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 10000 CLOSING EXTENDED SYSTEM TRAJECTORY FILE WRITING COORDINATES TO OUTPUT FILE AT STEP 10000 CLOSING COORDINATE DCD FILE WRITING VELOCITIES TO OUTPUT FILE AT STEP 10000 ========================================== WallClock: 831.419640 CPUTime: 28.010000 Memory: 7392 kB