TACC: Starting up job 307846 TACC: Setting up parallel environment for MVAPICH ssh-based mpirun. TACC: Setup complete. Running job script. TACC: starting parallel tasks... Charm++> Running on MPI version: 1.2 multi-thread support: 1/0 Charm warning> Randomization of stack pointer is turned on in Kernel, run 'echo 0 > /proc/sys/kernel/randomize_va_space' as root to disable it. Thread migration may not work! Info: NAMD 2.6 for Linux-amd64 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 60000 for mpi-linux-amd64 Info: Built Tue Oct 7 13:29:04 CDT 2008 by tg455591 on login3.ranger.tacc.utexas.edu Info: 1 NAMD 2.6 Linux-amd64 64 i106-109.ranger.tacc.utexas.edu tg455593 Info: Running on 64 processors. Info: 20404 kB of memory in use. Info: Memory usage based on mallinfo Info: Configuration file is kcsa_popcwieq-03.conf TCL: Suspending until startup complete. Info: EXTENDED SYSTEM FILE kcsa_popcwimineq-02.restart.xsc Info: SIMULATION PARAMETERS: Info: TIMESTEP 2 Info: NUMBER OF STEPS 502000 Info: STEPS PER CYCLE 20 Info: PERIODIC CELL BASIS 1 67.6455 0 0 Info: PERIODIC CELL BASIS 2 0 71.4592 0 Info: PERIODIC CELL BASIS 3 0 0 94.2243 Info: PERIODIC CELL CENTER 0.285712 0.299353 6.22171 Info: WRAPPING WATERS AROUND PERIODIC BOUNDARIES ON OUTPUT. Info: WRAPPING ALL CLUSTERS AROUND PERIODIC BOUNDARIES ON OUTPUT. 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 20 Info: MAX PAIR PARTITIONS 8 Info: SELF PARTITION ATOMS 154 Info: SELF2 PARTITION ATOMS 0 Info: PAIR PARTITION ATOMS 318 Info: PAIR2 PARTITION ATOMS 637 Info: MIN ATOMS PER PATCH 100 Info: VELOCITY FILE kcsa_popcwimineq-02.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 kcsa_popcwieq-03.dcd Info: DCD FREQUENCY 1000 Info: DCD FIRST STEP 503000 Info: DCD FILE WILL CONTAIN UNIT CELL DATA Info: XST FILENAME kcsa_popcwieq-03.xst Info: XST FREQUENCY 1000 Info: NO VELOCITY DCD OUTPUT Info: OUTPUT FILENAME kcsa_popcwieq-03 Info: BINARY OUTPUT FILES WILL BE USED Info: RESTART FILENAME kcsa_popcwieq-03.restart Info: RESTART FREQUENCY 1000 Info: BINARY RESTART FILES WILL BE USED Info: SWITCHING ACTIVE Info: SWITCHING ON 10 Info: SWITCHING OFF 12 Info: PAIRLIST DISTANCE 13.5 Info: PAIRLIST SHRINK RATE 0.01 Info: PAIRLIST GROW RATE 0.01 Info: PAIRLIST TRIGGER 0.3 Info: PAIRLISTS PER CYCLE 2 Info: PAIRLISTS ENABLED Info: MARGIN 0.96 Info: HYDROGEN GROUP CUTOFF 2.5 Info: PATCH DIMENSION 16.96 Info: ENERGY OUTPUT STEPS 50 Info: CROSSTERM ENERGY INCLUDED IN DIHEDRAL Info: TIMING OUTPUT STEPS 500 Info: PRESSURE OUTPUT STEPS 50 Info: LANGEVIN DYNAMICS ACTIVE Info: LANGEVIN TEMPERATURE 310 Info: LANGEVIN DAMPING COEFFICIENT IS 1 INVERSE PS Info: LANGEVIN DYNAMICS APPLIED TO HYDROGENS Info: LANGEVIN PISTON PRESSURE CONTROL ACTIVE Info: TARGET PRESSURE IS 1.01325 BAR Info: OSCILLATION PERIOD IS 200 FS Info: DECAY TIME IS 50 FS Info: PISTON TEMPERATURE IS 310 K Info: PRESSURE CONTROL IS GROUP-BASED Info: INITIAL STRAIN RATE IS 2.24369e-05 2.24551e-05 -4.63473e-05 Info: CELL FLUCTUATION IS ANISOTROPIC 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 80 80 90 Info: PME MAXIMUM GRID SPACING 1.5 Info: Attempting to read FFTW data from FFTW_NAMD_2.6_Linux-amd64.txt Info: Optimizing 6 FFT steps. 1... 2... 3... 4... 5... 6... Done. Info: Writing FFTW data to FFTW_NAMD_2.6_Linux-amd64.txt Info: FULL ELECTROSTATIC EVALUATION FREQUENCY 2 Info: USING VERLET I (r-RESPA) MTS SCHEME. Info: C1 SPLITTING OF LONG RANGE ELECTROSTATICS Info: PLACING ATOMS IN PATCHES BY HYDROGEN GROUPS Info: RIGID BONDS TO HYDROGEN : ALL Info: ERROR TOLERANCE : 1e-08 Info: MAX ITERATIONS : 100 Info: RIGID WATER USING SETTLE ALGORITHM Info: RANDOM NUMBER SEED 1225329614 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB ../02-MEMBRANE/kcsa_popcwi.pdb Info: STRUCTURE FILE ../02-MEMBRANE/kcsa_popcwi.psf Info: PARAMETER file: CHARMM format! Info: PARAMETERS ../par_all27_prot_lipidNBFIX.prm Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS Info: BINARY COORDINATES kcsa_popcwimineq-02.restart.coor Info: FIRST TIMESTEP 502000 Info: SUMMARY OF PARAMETERS: Info: 185 BONDS Info: 467 ANGLES Info: 601 DIHEDRAL Info: 47 IMPROPER Info: 6 CROSSTERM Info: 121 VDW Info: 2 VDW_PAIRS Info: **************************** Info: STRUCTURE SUMMARY: Info: 47280 ATOMS Info: 38364 BONDS Info: 47942 ANGLES Info: 55204 DIHEDRALS Info: 1164 IMPROPERS Info: 404 CROSSTERMS Info: 0 EXCLUSIONS Info: 38486 RIGID BONDS Info: 103354 DEGREES OF FREEDOM Info: 17612 HYDROGEN GROUPS Info: TOTAL MASS = 287429 amu Info: TOTAL CHARGE = 1.68905e-05 e Info: ***************************** Info: Entering startup phase 0 with 59961 kB of memory in use. Info: Entering startup phase 1 with 59961 kB of memory in use. Info: Entering startup phase 2 with 69529 kB of memory in use. Info: Entering startup phase 3 with 69898 kB of memory in use. Info: PATCH GRID IS 3 (PERIODIC) BY 4 (PERIODIC) BY 5 (PERIODIC) Info: PATCH GRID IS 1-AWAY BY 1-AWAY BY 1-AWAY Info: REMOVING COM VELOCITY 0.012767 0.0167537 -0.0326701 Info: LARGEST PATCH (15) HAS 865 ATOMS Info: CREATING 3549 COMPUTE OBJECTS Info: Entering startup phase 4 with 75194 kB of memory in use. Info: PME using 40 and 40 processors for FFT and reciprocal sum. Info: PME GRID LOCATIONS: 1 3 5 6 7 9 11 13 14 15 ... Info: PME TRANS LOCATIONS: 1 2 4 5 6 8 9 10 12 14 ... Info: Entering startup phase 5 with 75194 kB of memory in use. Info: Entering startup phase 6 with 70192 kB of memory in use. Measuring processor speeds... Done. Info: Entering startup phase 7 with 70198 kB of memory in use. Info: CREATING 3549 COMPUTE OBJECTS Info: NONBONDED TABLE R-SQUARED SPACING: 0.0625 Info: NONBONDED TABLE SIZE: 769 POINTS Info: Entering startup phase 8 with 71482 kB of memory in use. Info: Finished startup with 71483 kB of memory in use. TCL: Running for 250000 steps PRESSURE: 502000 164.196 -20.2011 -55.5167 -20.2011 113.44 -45.3086 -55.5167 -45.3086 83.6015 GPRESSURE: 502000 199.873 19.2691 13.6951 26.3795 98.0858 -34.5032 -63.3328 94.2598 135.079 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 502000 2809.6371 11975.9381 6312.4636 248.3928 -122031.1371 1513.8573 0.0000 0.0000 30659.5774 -68511.2708 298.5584 -68290.8970 -68290.8970 298.5584 120.4125 144.3460 455470.2137 120.4125 144.3460 OPENING EXTENDED SYSTEM TRAJECTORY FILE PRESSURE: 502050 36.7058 185.555 126.065 185.555 -160.98 -63.1349 126.065 -63.1349 -45.6716 GPRESSURE: 502050 -17.6671 180.052 213.798 221.041 -113.431 -32.3372 267.543 -191.381 -62.8845 PRESSAVG: 502050 -7.13278 67.0457 69.0238 67.0457 -17.4655 28.6067 69.0238 28.6067 41.9119 GPRESSAVG: 502050 -14.5917 84.2483 71.5688 68.9043 -10.4148 26.1234 72.6046 29.0976 38.912 ENERGY: 502050 2812.9071 12206.6846 6469.0582 258.8286 -122135.2731 1434.1485 0.0000 0.0000 30731.8888 -68221.7574 299.2625 -68007.2086 -68004.2080 299.2318 -56.6487 -64.6609 456935.5123 5.7712 4.6352 PRESSURE: 502100 32.7809 -128.413 201.627 -128.413 186.515 -25.4764 201.627 -25.4764 271.578 GPRESSURE: 502100 176.683 -77.3344 171.036 -190.708 146.958 -69.8426 -0.0417614 -123.408 249.805 PRESSAVG: 502100 -105.774 -42.6274 37.4032 -42.6274 1.62469 -19.2837 37.4032 -19.2837 15.1463 GPRESSAVG: 502100 -101.673 -47.6714 41.7169 -41.2641 -4.63746 -22.9983 23.9414 -21.6943 19.819 Info: Initial time: 64 CPUs 0.0317265 s/step 0.183603 days/ns 71496 kB memory ENERGY: 502100 2805.2818 12120.2240 6429.5940 262.0122 -122141.8068 1647.0457 0.0000 0.0000 30923.2356 -67954.4136 301.1258 -67744.3158 -67724.8565 299.7097 163.6245 191.1484 456718.3956 -29.6677 -28.8304 PRESSURE: 502150 -146.109 45.0094 243.438 45.0094 -81.0367 -29.0378 243.438 -29.0378 185.423 GPRESSURE: 502150 -289.043 78.7791 249.519 61.7665 -63.9374 60.7289 199.257 11.7885 346.844 PRESSAVG: 502150 1.08911 -68.0294 -11.8666 -68.0294 19.0584 21.5556 -11.8666 21.5556 49.4273 GPRESSAVG: 502150 -5.0122 -66.6952 -5.94349 -65.3747 18.6585 22.8644 -22.3652 15.2941 56.6224 ENERGY: 502150 2882.6827 12178.1602 6399.9716 245.3105 -122422.7315 1723.1681 0.0000 0.0000 31223.0898 -67770.3485 304.0458 -67554.4777 -67551.5841 302.5286 -13.9077 -2.0452 456745.9789 23.1916 23.4229 LDB: TIME 13.9612 LOAD: AVG 2.43648 MAX 2.9681 PROXIES: TOTAL 426 MAXPE 7 MAXPATCH 8 None 0.570896 Info: Adjusted background load on 18 nodes. LDB: TIME 13.9697 LOAD: AVG 2.47375 MAX 2.56328 PROXIES: TOTAL 426 MAXPE 7 MAXPATCH 8 Alg7 0.608168 LDB: TIME 13.9698 LOAD: AVG 2.47375 MAX 2.56328 PROXIES: TOTAL 426 MAXPE 7 MAXPATCH 8 Alg7 0.608168 PRESSURE: 502200 -224.448 76.3612 -108.247 76.3612 71.8955 -35.3958 -108.247 -35.3958 -192.871 GPRESSURE: 502200 -267.178 103.868 -87.903 -47.6992 49.1188 -1.95858 -81.5869 -137.07 -42.8416 PRESSAVG: 502200 -113.031 -23.1512 -76.5125 -23.1512 69.126 -51.5674 -76.5125 -51.5674 72.9281 GPRESSAVG: 502200 -113.79 -28.1112 -72.5875 -28.5423 78.0503 -59.603 -55.54 -45.0486 68.6668 Info: Initial time: 64 CPUs 0.0297675 s/step 0.172266 days/ns 72337 kB memory ENERGY: 502200 2896.0006 12252.9386 6453.3699 276.3803 -121993.9934 1486.0921 0.0000 0.0000 30931.3574 -67697.8545 301.2049 -67485.5384 -67467.9520 302.4214 -115.1413 -86.9668 458153.8962 9.6745 10.9758 PRESSURE: 502250 51.6385 23.6407 36.1187 23.6407 -224.327 -256.357 36.1187 -256.357 -153.913 GPRESSURE: 502250 50.3787 35.2011 36.8445 103.834 -95.9697 -262.869 87.2835 -205.069 -188.664 PRESSAVG: 502250 -71.1593 -19.8625 4.55609 -19.8625 52.3392 -12.1202 4.55609 -12.1202 -143.134 GPRESSAVG: 502250 -68.3789 -19.429 2.06507 -19.6818 57.9072 -8.9078 -2.4825 -26.3818 -142.459 ENERGY: 502250 2846.9291 12266.1470 6457.3399 261.3177 -122048.5824 1544.9329 0.0000 0.0000 31127.8444 -67544.0714 303.1183 -67329.5012 -67320.0016 301.4661 -108.8673 -78.0848 457876.0205 -53.9847 -50.9768 LDB: TIME 16.846 LOAD: AVG 2.52742 MAX 2.73052 PROXIES: TOTAL 426 MAXPE 7 MAXPATCH 8 None 0.622668 LDB: TIME 16.8496 LOAD: AVG 2.52742 MAX 2.57791 PROXIES: TOTAL 446 MAXPE 9 MAXPATCH 9 Refine 0.622668 PRESSURE: 502300 -629.499 8.36703 -60.0686 8.36703 -460.447 108.034 -60.0686 108.034 -29.6579 GPRESSURE: 502300 -559.266 -50.3685 -33.4326 -62.8833 -572.31 -68.8646 -181.938 157.319 114.46 PRESSAVG: 502300 20.5548 -86.2135 79.2513 -86.2135 -30.3169 -121.311 79.2513 -121.311 -52.7465 GPRESSAVG: 502300 25.4819 -83.1183 72.8941 -96.9687 -34.5057 -124.027 56.2065 -115.327 -51.3252 Info: Initial time: 64 CPUs 0.028005 s/step 0.162066 days/ns 74889 kB memory ENERGY: 502300 2880.0902 12348.5889 6431.7353 265.3597 -121926.1109 1489.6294 0.0000 0.0000 31097.9879 -67412.7194 302.8276 -67196.2771 -67192.1191 302.4130 -373.2014 -339.0388 457719.2792 -20.8362 -20.1163 PRESSURE: 502350 -513.653 6.89494 210.45 6.89494 159.794 158.875 210.45 158.875 458.792 GPRESSURE: 502350 -397.768 5.59398 231.57 36.2839 175.816 166.134 109.991 262.469 444.473 PRESSAVG: 502350 -77.1778 24.1287 -24.3392 24.1287 -88.8236 3.11438 -24.3392 3.11438 24.8311 GPRESSAVG: 502350 -74.14 14.8974 -19.5278 41.8192 -81.3583 2.33685 -11.7138 7.17446 22.117 ENERGY: 502350 2851.2246 12276.2039 6460.2857 278.1351 -121967.1298 1741.0051 0.0000 0.0000 31194.0722 -67166.2031 303.7632 -66947.6157 -66948.3437 303.6659 34.9777 74.1737 458104.5324 -47.0568 -44.4604 LDB: TIME 19.6431 LOAD: AVG 2.54849 MAX 2.65651 PROXIES: TOTAL 426 MAXPE 7 MAXPATCH 8 None 0.641245 LDB: TIME 19.6452 LOAD: AVG 2.54849 MAX 2.59941 PROXIES: TOTAL 446 MAXPE 9 MAXPATCH 9 Refine 0.641245 PRESSURE: 502400 268.504 0.0621163 15.0131 0.0621163 -18.3169 -79.1693 15.0131 -79.1693 -523.89 GPRESSURE: 502400 268.89 -87.5646 31.7052 -47.7572 -21.6847 43.335 10.551 -37.3942 -473.781 PRESSAVG: 502400 7.08854 122.612 28.6239 122.612 17.7271 97.8771 28.6239 97.8771 -53.9471 GPRESSAVG: 502400 -0.976969 118.936 27.267 115.432 12.293 116.469 34.5914 100.886 -46.5848 Info: Benchmark time: 64 CPUs 0.0276949 s/step 0.160271 days/ns 75201 kB memory ENERGY: 502400 2907.9190 12302.8183 6486.4106 265.5095 -121821.9162 1501.7963 0.0000 0.0000 31318.9378 -67038.5248 304.9791 -66817.8992 -66821.6355 304.5995 -91.2343 -75.5252 458290.1221 -9.7105 -11.7563 PRESSURE: 502450 258.986 -479.304 -156.386 -479.304 76.9987 14.1265 -156.386 14.1265 -209.947 GPRESSURE: 502450 371.82 -306.601 -175.372 -377.793 -36.3029 -52.2988 -43.0061 -45.1269 -135.857 PRESSAVG: 502450 41.2973 -162.935 2.33848 -162.935 -3.65584 -140.453 2.33848 -140.453 -0.580098 GPRESSAVG: 502450 49.8052 -147.657 11.9102 -171.464 2.64718 -146.041 -3.0402 -140.155 -13.8606 ENERGY: 502450 2814.2293 12347.6253 6430.6746 273.4707 -121722.3995 1641.9473 0.0000 0.0000 31365.6526 -66848.7998 305.4340 -66628.5353 -66629.9630 305.6475 42.0125 66.5536 458206.3354 12.3538 12.8639 PRESSURE: 502500 74.6108 -125.245 -279.454 -125.245 439.943 -281.676 -279.454 -281.676 -398.576 GPRESSURE: 502500 -12.347 1.17971 -336.543 70.5633 546.676 -220.21 -264.412 -293.988 -345.567 PRESSAVG: 502500 38.4515 -66.2418 44.944 -66.2418 134.557 -84.9522 44.944 -84.9522 -118.239 GPRESSAVG: 502500 32.6668 -60.683 42.6346 -51.9474 134.033 -90.0048 38.8934 -92.6337 -112.891 Info: Benchmark time: 64 CPUs 0.027494 s/step 0.159109 days/ns 75257 kB memory TIMING: 502500 CPU: 16.2505, 0.0292813/step Wall: 16.2505, 0.0292813/step, 2.02936 hours remaining, 75257 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: 502500 2927.0448 12327.3991 6412.4702 268.0358 -121723.9202 1665.0298 0.0000 0.0000 31379.0962 -66744.8443 305.5649 -66523.5993 -66526.8333 305.7106 38.6594 62.9207 458572.4384 18.2562 17.9361 PRESSURE: 502550 28.3183 -13.0996 -63.475 -13.0996 -31.522 57.3233 -63.475 57.3233 91.2532 GPRESSURE: 502550 -42.9813 -73.9043 16.813 -113.382 11.8279 104.208 -217.37 20.4319 148.954 PRESSAVG: 502550 -66.0138 -33.0217 -55.785 -33.0217 4.81659 -78.9333 -55.785 -78.9333 -34.4212 GPRESSAVG: 502550 -78.5761 -46.3004 -65.8848 -27.6672 7.14073 -75.506 -54.5191 -70.2369 -37.1456 ENERGY: 502550 2850.3634 12444.8691 6443.7387 253.1363 -121695.8755 1620.2889 0.0000 0.0000 31392.0287 -66691.4505 305.6909 -66472.0342 -66466.2989 306.0164 29.3498 39.2668 458698.2371 -31.8728 -36.1937 PRESSURE: 502600 -484.538 -12.9188 -149.795 -12.9188 -186.406 -134.496 -149.795 -134.496 161.992 GPRESSURE: 502600 -415.033 -28.3749 -124.907 54.781 -159.469 -199.503 -195.455 -49.615 190.407 PRESSAVG: 502600 135.568 -33.8624 -151.837 -33.8624 3.37267 4.09911 -151.837 4.09911 3.81404 GPRESSAVG: 502600 133.191 -40.8918 -153.835 -46.0982 3.66971 -4.22851 -142.135 6.53687 9.22628 Info: Benchmark time: 64 CPUs 0.0274763 s/step 0.159006 days/ns 75277 kB memory ENERGY: 502600 2791.7493 12441.6969 6495.6474 279.9096 -121549.7365 1500.5721 0.0000 0.0000 31356.7513 -66683.4098 305.3474 -66463.5535 -66458.4849 306.0383 -169.6507 -128.0318 458224.6610 47.5848 48.6957 PRESSURE: 502650 -34.6467 -183.712 133.198 -183.712 -101.86 41.9964 133.198 41.9964 201.601 GPRESSURE: 502650 -32.5994 -32.1486 160.923 -145.647 21.8627 140.76 -22.6397 6.247 101.466 PRESSAVG: 502650 -42.6944 65.4353 -63.455 65.4353 -21.2776 13.3263 -63.455 13.3263 45.1773 GPRESSAVG: 502650 -29.5857 91.832 -61.7064 54.7367 -24.9834 19.2324 -62.9999 12.2373 37.978 ENERGY: 502650 2903.5287 12372.8305 6541.1477 264.4448 -121421.8805 1397.7839 0.0000 0.0000 31235.3565 -66706.7884 304.1652 -66485.0509 -66488.8526 304.9958 21.6981 30.2432 459369.0677 -6.2649 -5.5304 PRESSURE: 502700 22.4295 115.714 236.888 115.714 -36.7526 -67.9857 236.888 -67.9857 -332.626 GPRESSURE: 502700 77.7384 1.51339 153.365 13.4411 -69.8438 -49.8885 26.7968 -77.7094 -293.809 PRESSAVG: 502700 -90.9748 -33.112 23.2552 -33.112 111.501 -0.0183714 23.2552 -0.0183714 -58.7472 GPRESSAVG: 502700 -100.282 -58.2212 21.0202 -21.8573 112.482 4.31169 18.659 5.21956 -51.2633 ENERGY: 502700 2887.3533 12270.4316 6527.9920 286.8846 -121557.2592 1592.0867 0.0000 0.0000 31415.4637 -66577.0473 305.9191 -66359.5287 -66348.1162 305.2867 -115.6497 -95.3048 458932.8837 -12.7403 -13.0212 PRESSURE: 502750 533.968 -77.0563 -34.4245 -77.0563 -114.874 171.063 -34.4245 171.063 254.314 GPRESSURE: 502750 489.319 79.2962 120.527 -128.153 -62.7206 146.646 -82.6369 45.6613 280.413 PRESSAVG: 502750 -47.5135 -38.2504 -11.6663 -38.2504 -50.025 -129.987 -11.6663 -129.987 16.8728 GPRESSAVG: 502750 -46.2005 -36.0097 -8.17547 -47.571 -47.6462 -130.122 -15.486 -141.636 12.7205 ENERGY: 502750 2943.8521 12381.5202 6486.6608 271.7206 -121656.6021 1711.9951 0.0000 0.0000 31506.3275 -66354.5259 306.8039 -66134.0535 -66136.0362 306.3009 224.4693 235.6704 458619.7108 -26.8886 -27.0421 PRESSURE: 502800 176.775 -159.878 -145.374 -159.878 -371.986 8.42192 -145.374 8.42192 176.092 GPRESSURE: 502800 222.3 -108.117 -77.4533 -19.4347 -340.394 1.79832 -214.764 37.3014 157.874 PRESSAVG: 502800 -95.4255 19.079 -13.9301 19.079 -54.6653 7.87468 -13.9301 7.87468 -94.1309 GPRESSAVG: 502800 -105.619 21.3579 -17.6266 37.0291 -50.5955 9.40256 -6.72911 6.11983 -86.067 ENERGY: 502800 2890.6316 12445.8521 6493.7292 271.4070 -121570.6656 1570.1249 0.0000 0.0000 31579.7264 -66319.1944 307.5186 -66099.1261 -66096.9926 307.7988 -6.3734 13.2600 459270.6285 -81.4072 -80.7606 PRESSURE: 502850 -163.478 85.4797 -15.7604 85.4797 -181.721 -261.118 -15.7604 -261.118 -119.799 GPRESSURE: 502850 -107.16 -38.0107 -129.17 31.7185 -223.591 -90.2945 91.7283 -198.636 -111.645 PRESSAVG: 502850 77.1976 139.824 -53.3654 139.824 18.285 -12.9559 -53.3654 -12.9559 45.269 GPRESSAVG: 502850 81.5339 135.796 -44.9577 134.479 24.9907 -19.9218 -50.3819 -2.10315 37.7359 ENERGY: 502850 2824.3996 12297.6813 6491.4712 254.3777 -121535.4875 1626.7338 0.0000 0.0000 31572.7459 -66468.0779 307.4507 -66249.7706 -66238.3431 307.5994 -154.9995 -147.4653 458758.2874 46.9172 48.0868 PRESSURE: 502900 -304.085 54.8802 67.6521 54.8802 11.174 -361.817 67.6521 -361.817 -73.1584 GPRESSURE: 502900 -299.915 58.0971 187.06 106.507 53.9476 -494.557 -13.7938 -221.621 -43.2878 PRESSAVG: 502900 -0.760401 -37.336 -28.8594 -37.336 46.3906 20.148 -28.8594 20.148 45.0967 GPRESSAVG: 502900 -0.166424 -40.3521 -37.9878 -31.6421 34.7039 20.8335 -34.5114 24.8639 49.2636 ENERGY: 502900 2910.1448 12266.9689 6489.9421 265.0012 -121233.5319 1450.8995 0.0000 0.0000 31411.7063 -66438.8692 305.8825 -66221.2495 -66210.0293 306.3843 -122.0230 -96.4185 458522.5690 30.2423 27.9337 PRESSURE: 502950 -83.21 -43.0753 -151.931 -43.0753 -310.09 81.085 -151.931 81.085 86.865 GPRESSURE: 502950 -12.2636 -171.389 -21.9439 -20.2785 -287.278 -56.6641 -102.665 22.5527 40.7862 PRESSAVG: 502950 76.2854 -62.0415 -19.9627 -62.0415 30.751 -15.0205 -19.9627 -15.0205 -74.1109 GPRESSAVG: 502950 71.6333 -60.0802 -15.397 -67.1206 35.8408 -12.8117 -18.0978 -34.0573 -79.0649 ENERGY: 502950 2866.5389 12330.8826 6528.8199 288.7771 -121282.9762 1365.3811 0.0000 0.0000 31350.6165 -66551.9601 305.2876 -66332.2294 -66330.4879 306.3516 -102.1450 -86.2519 458514.0212 10.9751 9.4698 OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE AT STEP 503000 WRITING COORDINATES TO RESTART FILE AT STEP 503000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 503000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 503000 140.396 -10.846 197.846 -10.846 124.885 -367.485 197.846 -367.485 -393.924 GPRESSURE: 503000 235.629 -30.361 194.025 115.494 112.274 -366.338 85.4657 -444.568 -411.184 PRESSAVG: 503000 6.17082 16.099 65.1491 16.099 -115.813 -201.027 65.1491 -201.027 -8.18034 GPRESSAVG: 503000 11.3162 9.80589 71.5694 20.795 -119.906 -197.382 59.1177 -187.024 -12.5513 TIMING: 503000 CPU: 30.2955, 0.0280899/step Wall: 30.2955, 0.0280899/step, 1.94288 hours remaining, 81316 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: 503000 2830.2109 12294.6329 6500.1029 249.8405 -121060.3007 1322.6928 0.0000 0.0000 31482.0799 -66380.7409 306.5678 -66160.4147 -66166.3762 306.1231 -42.8813 -21.0940 458650.5607 -39.2743 -40.3804 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 503000 PRESSURE: 503050 552.561 61.798 230.074 61.798 295.154 -62.7884 230.074 -62.7884 99.8083 GPRESSURE: 503050 594.243 -118.656 346.592 -29.5775 368.737 40.6348 330.54 -156.898 64.1102 PRESSAVG: 503050 -103.66 -39.1061 63.4477 -39.1061 4.33654 -49.1012 63.4477 -49.1012 -104.282 GPRESSAVG: 503050 -110.728 -41.3266 67.35 -30.7859 9.31429 -48.7054 54.9186 -52.0181 -100.165 ENERGY: 503050 2907.3533 12214.3478 6504.5043 252.5733 -121475.1772 1715.9662 0.0000 0.0000 31537.3942 -66343.0383 307.1064 -66120.3923 -66133.3074 306.4935 315.8410 342.3633 458928.0917 -67.8684 -67.1929 PRESSURE: 503100 30.1296 -117.806 138.575 -117.806 144.132 -228.232 138.575 -228.232 -282.928 GPRESSURE: 503100 97.2366 -29.7556 212.658 -46.1784 149.22 -172.659 69.8081 -124.274 -253.249 PRESSAVG: 503100 96.0898 -86.2761 141.406 -86.2761 28.1418 -122.867 141.406 -122.867 128.67 GPRESSAVG: 503100 101.607 -86.104 133.162 -96.4911 26.9955 -112.5 144.381 -124.165 126.725 ENERGY: 503100 2887.4118 12328.8229 6505.2438 271.1274 -121437.9209 1478.0339 0.0000 0.0000 31499.5837 -66467.6975 306.7382 -66247.7933 -66248.1819 306.1707 -36.2220 -2.2644 459027.7280 84.3006 85.1092 PRESSURE: 503150 383.68 -79.4445 77.2999 -79.4445 -373.18 32.0512 77.2999 32.0512 80.775 GPRESSURE: 503150 415.193 -28.5182 10.2683 24.5289 -175.09 87.6873 -55.7313 2.60996 -102.27 PRESSAVG: 503150 -138.68 -128.422 37.7723 -128.422 -51.9771 -21.2067 37.7723 -21.2067 -79.1687 GPRESSAVG: 503150 -135.563 -123.633 34.8922 -121.107 -51.7502 -27.3034 38.0614 -20.979 -85.2765 ENERGY: 503150 2783.1518 12209.0258 6426.6650 248.9315 -121488.1928 1595.9806 0.0000 0.0000 31713.2710 -66511.1672 308.8191 -66297.5097 -66277.2156 305.8641 30.4251 45.9442 459117.3377 -89.9420 -90.8633 PRESSURE: 503200 -187.524 119.01 -332.494 119.01 -348.489 -241.066 -332.494 -241.066 -96.1011 GPRESSURE: 503200 -125.645 93.4173 -278.159 20.2291 -323.513 -165.027 -189.419 -303.728 -120.023 PRESSAVG: 503200 30.5588 -34.4999 36.5971 -34.4999 -46.4567 -42.9457 36.5971 -42.9457 4.2782 GPRESSAVG: 503200 17.6799 -30.4552 32.4721 -43.0776 -43.9292 -35.4505 43.763 -40.9782 10.4191 ENERGY: 503200 2935.5145 12367.4004 6398.1636 232.1815 -121298.6877 1407.2293 0.0000 0.0000 31362.3148 -66595.8836 305.4015 -66377.3805 -66377.7686 305.1192 -210.7046 -189.7271 458985.7335 -3.8732 -5.2767 PRESSURE: 503250 282.647 8.25596 55.751 8.25596 -91.5662 -108.585 55.751 -108.585 351.931 GPRESSURE: 503250 221.991 -57.4482 4.96073 -29.9473 81.9131 51.0485 -24.4321 -275.55 319.07 PRESSAVG: 503250 54.1799 4.45046 -85.2244 4.45046 -88.8786 53.2162 -85.2244 53.2162 51.8413 GPRESSAVG: 503250 52.4232 -6.10575 -82.9537 12.1424 -91.1478 50.5704 -88.3866 38.112 49.1516 ENERGY: 503250 2916.1627 12383.3719 6449.9292 266.2949 -121430.4614 1617.4529 0.0000 0.0000 31489.2807 -66307.9690 306.6379 -66091.6505 -66081.4475 305.9558 181.0041 207.6580 459572.9536 5.7142 3.4757 PRESSURE: 503300 -16.6494 -159.186 34.7935 -159.186 -245.637 177.264 34.7935 177.264 413.586 GPRESSURE: 503300 58.1569 -172.738 10.7051 -152.852 -268.626 106.416 -18.4992 144.07 402.948 PRESSAVG: 503300 68.2695 -47.7778 -68.2207 -47.7778 1.75354 -166.225 -68.2207 -166.225 8.60681 GPRESSAVG: 503300 68.1219 -39.6866 -81.9567 -48.294 2.29092 -157.79 -78.1243 -164.675 4.82427 ENERGY: 503300 2920.6254 12268.1244 6435.6487 244.1966 -121425.6523 1738.6499 0.0000 0.0000 31519.3261 -66299.0813 306.9305 -66077.8942 -66083.7773 306.1168 50.4333 64.1596 459459.5320 26.2100 25.0790 PRESSURE: 503350 13.2671 5.27343 -101.677 5.27343 161.071 -137.895 -101.677 -137.895 127.481 GPRESSURE: 503350 43.1502 -87.3078 -64.7019 -56.0995 265.626 -45.6594 -150.615 -220.3 68.6283 PRESSAVG: 503350 10.9843 1.60285 -88.0226 1.60285 -7.88808 13.5677 -88.0226 13.5677 -20.2595 GPRESSAVG: 503350 19.8522 -1.1421 -90.5412 -0.568811 -11.4445 10.3016 -80.9759 15.3766 -18.7417 ENERGY: 503350 2816.1035 12398.0736 6520.8826 279.0677 -121328.5610 1469.9926 0.0000 0.0000 31456.7823 -66387.6587 306.3214 -66167.5025 -66166.7626 306.6344 100.6066 125.8016 459469.1675 -5.7211 -3.4447 PRESSURE: 503400 308.161 -158.055 157.395 -158.055 51.0995 230.186 157.395 230.186 -344.551 GPRESSURE: 503400 308.487 -190.645 274.738 -283.248 154.04 232.413 -2.17737 56.373 -358.336 PRESSAVG: 503400 -10.8508 18.062 -51.335 18.062 -156.544 53.0771 -51.335 53.0771 -90.2303 GPRESSAVG: 503400 -13.6167 17.6877 -43.5399 14.7695 -158.034 50.6366 -51.3984 54.0589 -89.9136 ENERGY: 503400 2915.7878 12300.9955 6443.9032 266.4063 -121381.5894 1560.1569 0.0000 0.0000 31433.2110 -66461.1288 306.0919 -66241.0944 -66240.3328 306.4735 4.9029 34.7304 459344.0464 -85.8751 -87.1881 PRESSURE: 503450 -96.7103 -67.5301 -206.135 -67.5301 -293.814 110.626 -206.135 110.626 -350.477 GPRESSURE: 503450 -138.739 -35.0399 -232.526 -86.9887 -132.482 188.65 -216.785 -74.2526 -370.687 PRESSAVG: 503450 19.2952 -77.541 30.3723 -77.541 51.9276 82.4384 30.3723 82.4384 -17.2679 GPRESSAVG: 503450 14.4969 -88.9543 33.9279 -78.6727 52.7316 89.8 17.4647 76.6983 -9.50302 ENERGY: 503450 2926.5077 12248.4092 6414.0742 266.0001 -120968.3859 1151.0914 0.0000 0.0000 31417.4943 -66544.8090 305.9389 -66330.9769 -66310.7782 304.9993 -247.0004 -213.9690 460243.3548 17.9850 19.2418 PRESSURE: 503500 -153.015 12.9889 -159.207 12.9889 98.4531 -284.856 -159.207 -284.856 188.596 GPRESSURE: 503500 -101.513 -21.658 -115.317 79.9452 153.414 -321.282 -234.104 -14.5402 150.631 PRESSAVG: 503500 28.7704 -83.7301 9.88224 -83.7301 41.3709 47.0989 9.88224 47.0989 15.8255 GPRESSAVG: 503500 28.0297 -86.7008 6.69517 -75.9508 44.1121 37.1325 15.0821 54.32 14.7969 TIMING: 503500 CPU: 44.1923, 0.0277937/step Wall: 44.1923, 0.0277937/step, 1.91854 hours remaining, 81323 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: 503500 2824.5383 12272.3974 6460.0093 272.9365 -121250.3742 1452.9381 0.0000 0.0000 31556.4564 -66411.0982 307.2920 -66190.3386 -66199.1239 306.0515 44.6779 67.5104 459465.2197 28.6556 28.9796 PRESSURE: 503550 -61.7699 245.652 -22.5891 245.652 -200.302 306.239 -22.5891 306.239 -101.175 GPRESSURE: 503550 29.1425 124.212 123.588 264.644 -284.401 195.507 -65.1996 213.263 -47.0617 PRESSAVG: 503550 99.7535 123.937 -10.9931 123.937 -27.6731 93.3181 -10.9931 93.3181 60.4558 GPRESSAVG: 503550 105.769 130.042 -9.408 120.904 -30.111 89.7007 -11.2967 99.365 56.4859 ENERGY: 503550 2827.0751 12214.9405 6497.5386 272.5436 -121416.5317 1508.0972 0.0000 0.0000 31640.5554 -66455.7813 308.1110 -66239.6250 -66229.9690 306.4278 -121.0823 -100.7733 459626.9104 44.1787 44.0479 PRESSURE: 503600 127.177 -158.833 369.087 -158.833 -59.5434 -166.036 369.087 -166.036 -560.065 GPRESSURE: 503600 102.401 -92.2819 388.895 -106.035 0.955463 -145.836 225.934 -185.961 -518.654 PRESSAVG: 503600 134.764 89.9166 69.2949 89.9166 32.4312 85.8337 69.2949 85.8337 17.0595 GPRESSAVG: 503600 123.467 83.8787 68.8831 78.5504 38.7033 92.5699 71.7293 81.3943 16.5253 ENERGY: 503600 2967.0692 12166.5717 6422.3262 267.3392 -121397.5533 1428.3139 0.0000 0.0000 31766.0415 -66379.8915 309.3330 -66162.1026 -66157.8555 307.3797 -164.1436 -138.4325 459012.1165 61.4184 59.5653 PRESSURE: 503650 -17.7932 151.647 137.6 151.647 -204.393 235.785 137.6 235.785 -187.576 GPRESSURE: 503650 -26.8735 209.353 164.746 180.339 -306.884 216.662 111.453 243.95 -15.8264 PRESSAVG: 503650 -10.1587 -15.7303 121.545 -15.7303 -125.949 148.633 121.545 148.633 -44.5306 GPRESSAVG: 503650 -9.64329 -4.57405 122.383 -16.324 -129.786 141.903 110.775 149.969 -42.2334 ENERGY: 503650 2846.4073 12227.9635 6507.2743 259.7969 -121473.7684 1578.4478 0.0000 0.0000 31824.2710 -66229.6077 309.9000 -66009.6800 -66013.9677 307.9239 -136.5874 -116.5281 459152.0873 -60.2127 -60.5541 PRESSURE: 503700 -102.629 -225.326 -155.875 -225.326 -483.788 5.25539 -155.875 5.25539 -213.339 GPRESSURE: 503700 7.19922 -228.044 -129.111 -189.453 -414.941 -2.66498 -44.7152 -90.7308 -350.874 PRESSAVG: 503700 8.38789 -44.6985 80.3619 -44.6985 -54.5955 -17.3151 80.3619 -17.3151 -14.5828 GPRESSAVG: 503700 8.73507 -54.1611 75.5456 -35.4915 -55.7908 -3.98399 96.8982 -19.9212 -11.9146 ENERGY: 503700 2856.5737 12407.3472 6480.0835 270.7526 -121171.2954 1286.5853 0.0000 0.0000 31725.4981 -66144.4550 308.9382 -65929.6629 -65909.6002 308.4786 -266.5853 -252.8719 459957.3697 -20.2635 -19.6568 PRESSURE: 503750 -148.367 39.1389 -1.57468 39.1389 108.344 -341.804 -1.57468 -341.804 -84.3948 GPRESSURE: 503750 -27.3676 41.7183 -15.3871 -36.362 52.834 -288.327 -118.701 -286.34 -92.6177 PRESSAVG: 503750 34.2156 -71.9679 42.1936 -71.9679 -33.941 -15.0115 42.1936 -15.0115 -2.79194 GPRESSAVG: 503750 40.5271 -63.9288 47.2903 -77.1553 -39.7704 -15.1778 35.4377 -21.8807 -7.2254 ENERGY: 503750 2885.1786 12395.9177 6511.3912 265.6530 -121393.0082 1678.2076 0.0000 0.0000 31530.6245 -66126.0356 307.0405 -65904.2665 -65908.1370 308.4136 -41.4727 -22.3838 459185.0223 -0.8391 -2.1562 PRESSURE: 503800 392.88 5.59892 84.133 5.59892 372.197 -96.8151 84.133 -96.8151 -158.974 GPRESSURE: 503800 393.032 -37.9907 83.458 64.9898 271.011 -180.66 89.5051 22.9479 2.30499 PRESSAVG: 503800 78.5766 -22.9161 25.8151 -22.9161 -29.6472 -32.8497 25.8151 -32.8497 -25.0258 GPRESSAVG: 503800 66.8158 -15.3428 33.7071 -27.8078 -27.124 -36.21 25.244 -25.1041 -16.7556 ENERGY: 503800 2912.4762 12457.1192 6573.5261 279.5351 -121278.7772 1467.5236 0.0000 0.0000 31577.4141 -66011.1828 307.4961 -65789.5042 -65794.0470 307.2170 202.0341 222.1157 458956.6090 7.9678 7.6454 PRESSURE: 503850 -325.486 -156.27 188.203 -156.27 -33.1987 120.447 188.203 120.447 -719.313 GPRESSURE: 503850 -325.621 -122.475 57.9976 -197.542 24.0002 220.666 317.358 193.258 -704.907 PRESSAVG: 503850 14.3926 -78.6348 6.01057 -78.6348 24.4365 -45.1035 6.01057 -45.1035 106.568 GPRESSAVG: 503850 15.2525 -87.402 -2.53379 -76.4698 26.0986 -42.6201 3.90332 -46.5242 101.952 ENERGY: 503850 2927.1147 12311.2823 6550.4203 262.6093 -121226.3039 1539.0866 0.0000 0.0000 31689.0059 -65946.7848 308.5828 -65727.3383 -65723.2893 308.8825 -359.3325 -335.5090 459689.4688 48.4655 47.7676 PRESSURE: 503900 141.508 8.06224 -293.433 8.06224 10.492 -8.70754 -293.433 -8.70754 732.777 GPRESSURE: 503900 267.169 -36.3412 -240.261 -100.877 14.9479 -43.1462 -76.0803 124.653 708.271 PRESSAVG: 503900 12.3019 20.3778 0.423277 20.3778 63.5732 -90.1153 0.423277 -90.1153 63.2837 GPRESSAVG: 503900 10.0224 27.7611 -1.93231 21.3759 69.9651 -89.8933 6.01391 -90.7892 56.9864 ENERGY: 503900 2898.0647 12321.7748 6541.1409 291.5370 -121253.1663 1681.0557 0.0000 0.0000 31567.9501 -65951.6431 307.4040 -65731.9695 -65727.2594 307.7899 294.9257 330.1296 459269.0224 46.3863 45.6580 PRESSURE: 503950 50.9829 120.415 174.709 120.415 -336.193 -181.974 174.709 -181.974 -546.249 GPRESSURE: 503950 94.3704 70.9659 314.871 215.31 -299.964 -266.043 195.203 -201.222 -509.144 PRESSAVG: 503950 48.3405 145.678 -64.3751 145.678 -125.533 31.9775 -64.3751 31.9775 -0.896294 GPRESSAVG: 503950 60.0574 152.684 -67.4145 144.285 -124.122 31.8505 -61.9072 43.7223 -8.69973 ENERGY: 503950 2924.9017 12316.7009 6475.8477 251.6935 -121307.7838 1513.8427 0.0000 0.0000 31837.9267 -65986.8705 310.0330 -65765.7747 -65767.4368 307.5140 -277.1532 -238.2458 459588.5437 -26.0295 -24.2548 WRITING COORDINATES TO DCD FILE AT STEP 504000 WRITING COORDINATES TO RESTART FILE AT STEP 504000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 504000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 504000 -463.657 107.891 66.4848 107.891 -204.385 -55.8484 66.4848 -55.8484 -129.668 GPRESSURE: 504000 -438.674 75.9838 31.5851 91.0045 -111.326 98.0406 77.0748 -20.7239 -172.162 PRESSAVG: 504000 -12.5936 86.8509 22.1212 86.8509 -79.762 -2.24259 22.1212 -2.24259 92.071 GPRESSAVG: 504000 -22.7692 84.4806 21.3717 92.0472 -78.3638 -12.1537 22.4954 -0.958435 98.8961 TIMING: 504000 CPU: 58.1278, 0.027871/step Wall: 58.1278, 0.027871/step, 1.92 hours remaining, 81437 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: 504000 2984.2909 12430.9566 6498.2817 253.9400 -121060.8843 1336.6275 0.0000 0.0000 31662.4610 -65894.3266 308.3243 -65674.4551 -65672.9425 308.2806 -265.9033 -240.7210 460828.0023 -0.0949 -0.7456 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 504000 PRESSURE: 504050 -120.277 142.782 15.1773 142.782 -99.4019 7.31219 15.1773 7.31219 199.961 GPRESSURE: 504050 -85.7665 42.8681 -113.214 214.579 -75.5085 -45.2252 -29.863 139.653 201.309 PRESSAVG: 504050 14.146 -17.9971 30.3862 -17.9971 5.79826 117.885 30.3862 117.885 36.7693 GPRESSAVG: 504050 11.141 -23.6565 18.9014 -18.0765 7.56007 117.56 34.8956 118 34.0686 ENERGY: 504050 2872.3784 12427.6256 6513.6370 252.2246 -121132.1172 1574.8252 0.0000 0.0000 31601.7243 -65889.7022 307.7329 -65671.5842 -65659.1179 308.1834 -6.5727 13.3448 460413.4116 18.9045 17.5899 PRESSURE: 504100 104.571 206.721 -57.807 206.721 -194.75 -15.8883 -57.807 -15.8883 355.549 GPRESSURE: 504100 119.897 263.121 -222.183 203.444 -175.886 -18.0516 -88.6936 -208.073 365.116 PRESSAVG: 504100 53.0447 41.8347 16.3022 41.8347 -25.696 -79.3174 16.3022 -79.3174 107.568 GPRESSAVG: 504100 47.4463 36.2256 29.6366 40.9541 -25.2102 -65.0032 8.17936 -91.5412 111.412 ENERGY: 504100 2893.5310 12516.5609 6535.5256 256.7847 -121395.3708 1595.3099 0.0000 0.0000 31728.3853 -65869.2734 308.9663 -65650.9390 -65637.7937 307.5688 88.4568 103.0425 459269.1266 44.9721 44.5495 PRESSURE: 504150 388.918 309.781 -137.579 309.781 14.6323 -134.342 -137.579 -134.342 95.5999 GPRESSURE: 504150 340.949 453.178 -240.54 318.436 99.3769 -139.785 -184.942 -206.692 78.403 PRESSAVG: 504150 62.8613 77.8056 100.552 77.8056 19.2295 44.4547 100.552 44.4547 57.7196 GPRESSAVG: 504150 65.296 83.3298 98.4959 73.4614 15.3459 34.2901 92.5408 39.8215 58.9197 ENERGY: 504150 2880.6027 12504.0879 6557.7005 284.5543 -121465.4752 1653.6004 0.0000 0.0000 31680.5585 -65904.3710 308.5005 -65684.1463 -65678.8157 308.6463 166.3834 172.9096 459165.8442 46.6035 46.5205 PRESSURE: 504200 173.389 62.6435 -334.615 62.6435 -275.892 -104.123 -334.615 -104.123 -261.584 GPRESSURE: 504200 220.421 183.994 -380.347 -45.6878 -270.566 51.4115 -276.433 -103.924 -243.18 PRESSAVG: 504200 -0.387983 -18.0465 -106.56 -18.0465 -80.8679 -56.1764 -106.56 -56.1764 70.3871 GPRESSAVG: 504200 -6.19263 -16.5659 -107.407 -5.02664 -81.2175 -58.3243 -105.103 -48.9521 71.499 ENERGY: 504200 2912.6723 12329.6160 6527.5628 281.9310 -121125.5222 1502.5016 0.0000 0.0000 31639.6413 -65931.5972 308.1021 -65711.5724 -65706.1261 308.3068 -121.3624 -97.7750 459171.2002 -3.6229 -5.3037 PRESSURE: 504250 -69.8423 -406.906 -161.206 -406.906 232.696 349.299 -161.206 349.299 -203.525 GPRESSURE: 504250 -54.8717 -360.61 50.3324 -300.851 274.714 183.373 -155.158 102.493 -183.939 PRESSAVG: 504250 13.9437 86.7072 40.4987 86.7072 30.8082 -8.88038 40.4987 -8.88038 -34.1233 GPRESSAVG: 504250 13.6172 81.5265 53.1183 79.5899 31.5076 -9.63949 45.171 -14.9524 -32.5495 ENERGY: 504250 2852.8545 12436.5506 6551.0891 240.1690 -121046.0524 1448.7406 0.0000 0.0000 31559.0743 -65957.5742 307.3175 -65733.5372 -65744.1853 308.7405 -13.5572 11.9678 459755.5893 3.5429 4.1917 PRESSURE: 504300 202.684 376.208 169.855 376.208 188.168 68.2601 169.855 68.2601 -55.6197 GPRESSURE: 504300 303.848 486.447 79.1105 105.187 122.655 21.8864 136.209 218.822 -32.148 PRESSAVG: 504300 19.8328 58.0344 46.071 58.0344 -52.3442 -21.1985 46.071 -21.1985 -21.1394 GPRESSAVG: 504300 23.3408 64.5855 43.1302 46.0267 -51.6239 -25.9335 49.7573 -18.7539 -27.7815 ENERGY: 504300 2888.8468 12476.1549 6521.6039 282.2986 -121469.5509 1746.4289 0.0000 0.0000 31612.5804 -65941.6375 307.8386 -65719.3714 -65725.9334 308.1263 111.7443 131.4517 459561.4942 -17.8836 -18.6882 PRESSURE: 504350 112.394 464.155 166.416 464.155 91.459 -10.2985 166.416 -10.2985 -245.844 GPRESSURE: 504350 238.277 428.508 227.349 404.799 19.1342 34.1714 115.112 -38.2682 -168.557 PRESSAVG: 504350 37.7449 22.1339 10.7541 22.1339 66.1434 43.0367 10.7541 43.0367 -12.5163 GPRESSAVG: 504350 45.4806 19.6011 12.0419 32.2046 53.5249 44.6647 -0.482242 34.7575 -6.04207 ENERGY: 504350 2878.0566 12387.3112 6550.9748 275.0932 -121211.1645 1661.7560 0.0000 0.0000 31507.4733 -65950.4994 306.8151 -65730.3058 -65728.0537 308.1871 -13.9967 29.6181 459770.2581 30.4573 30.9878 PRESSURE: 504400 158.045 262.934 -248.589 262.934 193.163 61.5436 -248.589 61.5436 416.798 GPRESSURE: 504400 121.712 206.666 -196.676 423.189 262.93 61.894 -99.1425 42.5209 448.299 PRESSAVG: 504400 64.4399 38.9305 -49.4232 38.9305 -72.2531 33.5683 -49.4232 33.5683 -74.3504 GPRESSAVG: 504400 64.4183 34.7122 -48.6763 32.5332 -72.7908 30.0946 -42.6746 36.7287 -74.4297 ENERGY: 504400 2788.0617 12349.8048 6551.7894 265.2764 -121084.0506 1437.6170 0.0000 0.0000 31721.2168 -65970.2846 308.8965 -65747.1101 -65756.7248 307.8113 256.0018 277.6468 460028.0942 -27.3878 -27.6008 PRESSURE: 504450 109.546 -205.728 -54.0425 -205.728 330.294 31.9819 -54.0425 31.9819 188.846 GPRESSURE: 504450 256.131 -204.993 -39.2793 -178.808 280.808 146.591 -60.8287 -12.968 165.544 PRESSAVG: 504450 -38.9479 -14.4713 -73.8269 -14.4713 43.9112 -39.7395 -73.8269 -39.7395 -13.235 GPRESSAVG: 504450 -40.9884 -9.54778 -74.5308 -7.76131 44.015 -39.5622 -76.9289 -43.4593 -17.502 ENERGY: 504450 2903.7572 12454.3072 6556.6342 278.3868 -121317.8846 1608.4494 0.0000 0.0000 31612.6664 -65903.6834 307.8394 -65681.6619 -65684.6522 308.5568 209.5619 234.1611 459369.8616 -2.7572 -4.8251 PRESSURE: 504500 151.475 -21.5426 -130.108 -21.5426 224.169 -95.8352 -130.108 -95.8352 -51.4403 GPRESSURE: 504500 254.399 -28.4769 -41.0826 -80.5462 173.069 -127.055 -3.97332 -120.349 -10.1159 PRESSAVG: 504500 9.79709 52.3978 -34.7928 52.3978 -34.9057 29.2521 -34.7928 29.2521 -5.55293 GPRESSAVG: 504500 0.810477 45.5194 -35.4402 38.0074 -28.7872 30.4754 -22.0828 32.886 -0.785193 TIMING: 504500 CPU: 72.1103, 0.027965/step Wall: 72.1103, 0.027965/step, 1.9226 hours remaining, 81362 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: 504500 2868.8592 12261.4160 6510.6226 291.7365 -121186.1513 1534.3559 0.0000 0.0000 31668.5412 -66050.6199 308.3835 -65835.0857 -65811.7227 307.7574 108.0679 139.1175 458696.7971 -10.2205 -9.5873 PRESSURE: 504550 -22.5558 -80.6083 253.372 -80.6083 -125.359 40.021 253.372 40.021 277.057 GPRESSURE: 504550 138.351 -39.4839 155.456 -3.36062 -193.958 183.64 299.973 55.3298 225.013 PRESSAVG: 504550 23.3277 -33.8857 -55.0104 -33.8857 40.2127 -62.0476 -55.0104 -62.0476 -3.79977 GPRESSAVG: 504550 31.9487 -34.4086 -57.6742 -30.6302 38.5599 -58.5399 -56.4648 -67.6083 -7.18406 ENERGY: 504550 2826.7119 12470.8066 6477.8763 264.0444 -121550.3251 1723.4360 0.0000 0.0000 31810.6404 -65976.8095 309.7673 -65755.1402 -65755.6630 308.6195 43.0472 56.4688 458703.9333 19.9135 21.1082 PRESSURE: 504600 -246.156 106.741 344.987 106.741 -255.168 86.5087 344.987 86.5087 461.558 GPRESSURE: 504600 -131.154 183.562 499.785 -54.7233 -244.826 71.0004 399.712 27.4205 449.656 PRESSAVG: 504600 17.142 -68.1139 83.4989 -68.1139 -29.1154 50.4969 83.4989 50.4969 -6.71779 GPRESSAVG: 504600 12.286 -54.7044 90.4913 -74.6907 -24.4152 36.5349 86.7509 71.4988 -4.9626 ENERGY: 504600 2835.6765 12504.4491 6490.0612 273.6423 -121288.8505 1503.4036 0.0000 0.0000 31727.7793 -65953.8387 308.9604 -65731.5178 -65736.4924 308.7959 -13.2551 24.5585 460095.6909 -6.2304 -5.6973 PRESSURE: 504650 -169.869 -68.5646 249.828 -68.5646 -105.329 -371.581 249.828 -371.581 -74.3956 GPRESSURE: 504650 -130.224 -83.2265 118.327 -81.8974 -120.965 -401.754 290.882 -434.733 -20.5422 PRESSAVG: 504650 -105.304 -16.3661 131.811 -16.3661 33.3293 -20.7818 131.811 -20.7818 -7.87182 GPRESSAVG: 504650 -103.407 -32.4838 130.313 -8.8532 25.3996 -14.2784 127.869 -27.8391 -6.36842 ENERGY: 504650 2951.7993 12381.8211 6476.0561 289.3851 -121310.0555 1625.1492 0.0000 0.0000 31586.6354 -65999.2093 307.5859 -65776.4802 -65781.7565 308.4276 -116.5314 -90.5773 460019.1601 -26.6157 -28.1252 PRESSURE: 504700 -177.136 -470.267 -94.9584 -470.267 147.028 55.0995 -94.9584 55.0995 -52.833 GPRESSURE: 504700 -108.79 -374.311 24.82 -414.113 147.887 -134.104 -40.3009 -6.30064 -61.2815 PRESSAVG: 504700 11.9768 -135.608 94.1266 -135.608 -15.528 -67.2808 94.1266 -67.2808 -28.6211 GPRESSAVG: 504700 9.96176 -126.887 97.6685 -143.599 -15.11 -68.4425 88.1785 -78.5041 -32.1374 ENERGY: 504700 2894.9048 12319.4274 6541.5464 247.8347 -121139.1511 1540.6792 0.0000 0.0000 31581.6125 -66013.1461 307.5370 -65792.9300 -65790.6578 307.4192 -27.6472 -7.3946 459957.4072 -10.7241 -12.4286 PRESSURE: 504750 -633.427 -8.74811 -50.2501 -8.74811 -357.067 109.249 -50.2501 109.249 -17.8117 GPRESSURE: 504750 -578.183 -99.786 24.6166 -68.2035 -449.133 115.979 -71.1322 128.44 34.0288 PRESSAVG: 504750 0.820164 -85.4216 5.66516 -85.4216 -26.4883 -100.712 5.66516 -100.712 -61.3696 GPRESSAVG: 504750 4.28327 -91.5171 3.38333 -80.8274 -35.2041 -106.793 11.6491 -89.2371 -57.1806 ENERGY: 504750 2857.3556 12467.4723 6466.8177 253.2284 -121011.0326 1447.4908 0.0000 0.0000 31458.8653 -66059.8026 306.3417 -65836.8240 -65843.6146 308.0906 -336.1019 -331.0958 460381.5924 -29.0126 -29.3671 PRESSURE: 504800 222.397 -120.889 174.041 -120.889 324.63 184.386 174.041 184.386 -88.2817 GPRESSURE: 504800 240.065 -22.8575 41.2656 -33.088 435.637 108.507 122.161 199.451 -128.027 PRESSAVG: 504800 34.4295 -38.1385 -84.6171 -38.1385 34.4384 0.131138 -84.6171 0.131138 42.0427 GPRESSAVG: 504800 32.5392 -28.9253 -94.6718 -37.9608 40.828 2.11993 -87.5282 8.44784 34.0628 ENERGY: 504800 2909.8085 12450.8626 6542.9648 281.2119 -121310.3784 1709.0309 0.0000 0.0000 31496.7457 -65919.7539 306.7106 -65698.9051 -65700.6233 308.3100 152.9150 182.5582 459219.5037 36.9702 35.8100 PRESSURE: 504850 -11.1103 153.066 -85.2883 153.066 -79.4534 42.8597 -85.2883 42.8597 -94.6201 GPRESSURE: 504850 -72.294 40.9116 -125.214 149.531 143.04 42.3546 -58.7694 -77.1883 -142.415 PRESSAVG: 504850 -23.6607 134.07 51.7894 134.07 -21.9542 106.299 51.7894 106.299 -79.8435 GPRESSAVG: 504850 -27.4398 127.636 46.7694 144.819 -13.4299 119.188 53.6857 109.917 -83.9334 ENERGY: 504850 2967.3979 12356.2828 6494.4991 252.8338 -121321.8570 1614.0761 0.0000 0.0000 31708.4075 -65928.3598 308.7717 -65710.1140 -65703.6874 308.1003 -61.7279 -23.8895 459988.8610 -41.8195 -41.6010 PRESSURE: 504900 -100.784 -110.764 12.3423 -110.764 -261.472 58.9072 12.3423 58.9072 -257.358 GPRESSURE: 504900 -107.197 -105.709 -69.0819 -33.3069 -260.784 31.8128 217.11 70.3985 -176.739 PRESSAVG: 504900 15.6884 -7.29815 -163.453 -7.29815 30.5755 91.165 -163.453 91.165 -29.0242 GPRESSAVG: 504900 16.9508 -9.78359 -155.082 -5.82608 28.7306 82.6514 -161.158 88.662 -22.9234 ENERGY: 504900 2936.5898 12413.9799 6505.4151 261.4761 -121153.8194 1396.9618 0.0000 0.0000 31737.6655 -65901.7312 309.0566 -65681.8287 -65678.5680 308.6284 -206.5380 -181.5736 460245.1784 5.7466 7.5860 PRESSURE: 504950 -342.792 105.746 298.183 105.746 -22.1125 41.0391 298.183 41.0391 -326.762 GPRESSURE: 504950 -340.105 38.5025 248.115 113.364 30.8269 201.511 292.178 -48.8217 -267.087 PRESSAVG: 504950 120.631 -14.8272 17.6029 -14.8272 30.0673 -26.2784 17.6029 -26.2784 -26.275 GPRESSAVG: 504950 127.26 -13.6938 26.0576 -20.5462 27.5507 -20.4202 1.05157 -34.7058 -33.4346 ENERGY: 504950 2946.0768 12377.2176 6496.0569 264.2039 -120818.4814 1260.7480 0.0000 0.0000 31701.9509 -65772.2272 308.7089 -65553.0614 -65546.0976 309.0995 -230.5557 -192.1216 460550.4508 41.4746 40.4588 WRITING COORDINATES TO DCD FILE AT STEP 505000 WRITING COORDINATES TO RESTART FILE AT STEP 505000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 505000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 505000 342.751 7.31559 -8.83268 7.31559 -107.275 -191.327 -8.83268 -191.327 207.854 GPRESSURE: 505000 384.767 -150.276 -64.6549 208.583 -34.3351 -137.501 44.7194 -389.004 151.107 PRESSAVG: 505000 -23.5928 -92.2394 108.685 -92.2394 23.7336 -27.4635 108.685 -27.4635 10.8666 GPRESSAVG: 505000 -29.8783 -84.5281 95.2858 -91.7949 30.7748 -32.6495 114.71 -26.7118 10.9085 TIMING: 505000 CPU: 86.1298, 0.028039/step Wall: 86.1298, 0.028039/step, 1.92379 hours remaining, 81482 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: 505000 2819.7057 12473.1798 6524.8555 275.5500 -120999.1061 1507.4877 0.0000 0.0000 31746.5236 -65651.8038 309.1429 -65431.5611 -65429.5421 309.5996 147.7766 167.1797 460017.6811 3.6691 3.9350 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 505000 PRESSURE: 505050 -236.782 -357.152 0.572679 -357.152 207.427 57.3061 0.572679 57.3061 188.979 GPRESSURE: 505050 -169.166 -359.305 107.393 -390.272 168.134 108.015 -24.1001 15.5742 269.291 PRESSAVG: 505050 90.6299 -57.543 12.7699 -57.543 -60.5072 108.705 12.7699 108.705 19.7138 GPRESSAVG: 505050 95.8019 -69.9598 17.1372 -60.2089 -63.9689 91.505 4.69559 109.056 13.7953 ENERGY: 505050 2885.6469 12403.6298 6510.0515 249.7499 -120830.9890 1352.6292 0.0000 0.0000 31701.4124 -65727.8693 308.7036 -65503.7928 -65515.2643 308.2965 53.2084 89.4196 459623.0468 16.6122 15.2094 PRESSURE: 505100 226.168 -88.9204 193.195 -88.9204 564.144 -278.939 193.195 -278.939 298.717 GPRESSURE: 505100 240.034 29.7405 96.1935 -63.5168 561.271 -173.613 187.95 -197.018 355.035 PRESSAVG: 505100 18.9017 -197.209 88.3918 -197.209 63.9433 -102.508 88.3918 -102.508 43.8653 GPRESSAVG: 505100 29.5213 -183.032 85.4827 -188.66 57.3359 -79.017 103.42 -97.5032 38.9596 ENERGY: 505100 2846.6714 12410.9784 6541.8885 269.7389 -121152.2430 1574.1881 0.0000 0.0000 31889.9846 -65618.7932 310.5399 -65401.8194 -65386.2013 309.6149 363.0094 385.4468 457802.9245 42.2368 41.9389 PRESSURE: 505150 369.572 -22.2942 -133.123 -22.2942 -236.319 -35.9246 -133.123 -35.9246 -14.883 GPRESSURE: 505150 417.643 -68.339 -113.145 -78.7637 -195.888 -56.9543 -286.465 -111.799 -66.0806 PRESSAVG: 505150 107.066 20.8833 -42.4667 20.8833 61.0303 4.36512 -42.4667 4.36512 48.0432 GPRESSAVG: 505150 92.441 22.3136 -44.1585 12.5963 69.5041 -2.26778 -51.0784 7.01437 55.9237 ENERGY: 505150 2913.9361 12545.5097 6504.2569 278.6168 -120856.5234 1379.0001 0.0000 0.0000 31694.9235 -65540.2804 308.6404 -65317.6319 -65321.1874 308.9538 39.4568 51.8916 459573.5449 72.0464 72.6229 PRESSURE: 505200 -212.211 -48.5262 -2.80401 -48.5262 -29.9486 284.836 -2.80401 284.836 157.058 GPRESSURE: 505200 -130.32 -23.8729 11.64 21.3774 62.9713 229.483 -148.361 355.835 33.7964 PRESSAVG: 505200 -9.6932 -81.3943 -49.6126 -81.3943 -83.2968 -11.6105 -49.6126 -11.6105 5.37903 GPRESSAVG: 505200 -9.09862 -93.1568 -51.2157 -71.7506 -76.5861 -10.0921 -38.8981 -12.7274 -0.0646406 ENERGY: 505200 2835.0093 12412.1712 6514.4043 260.3892 -120825.8559 1435.6747 0.0000 0.0000 31801.1078 -65567.0994 309.6744 -65342.8397 -65352.1294 309.5822 -28.3673 -11.1842 460047.9476 -29.2037 -28.5831 PRESSURE: 505250 133.198 -359.541 -263.809 -359.541 -92.9482 129.432 -263.809 129.432 -151.26 GPRESSURE: 505250 89.7142 -259.692 -209.047 -296.614 -152.139 74.6235 -229.814 7.48344 20.2655 PRESSAVG: 505250 -117.423 -34.6873 -20.9271 -34.6873 9.4071 -67.6753 -20.9271 -67.6753 -62.9115 GPRESSAVG: 505250 -118.622 -31.4595 -21.8511 -30.1416 1.81533 -70.3051 -28.2393 -53.3095 -55.7867 ENERGY: 505250 2906.8861 12418.1939 6520.7382 257.8052 -120896.0944 1499.4763 0.0000 0.0000 31810.6988 -65482.2960 309.7678 -65258.9586 -65268.7303 309.0094 -37.0033 -14.0531 459969.7636 -56.9759 -57.5312 PRESSURE: 505300 362.929 -325.691 -92.8925 -325.691 306.781 -215.431 -92.8925 -215.431 -0.290604 GPRESSURE: 505300 332.892 -338.852 -58.7218 -297.855 294.75 -231.715 -169.741 -115.714 136.32 PRESSAVG: 505300 25.6925 -64.2554 -27.093 -64.2554 -73.2711 133.754 -27.093 133.754 56.6846 GPRESSAVG: 505300 21.0285 -70.9862 -8.31796 -73.0098 -71.3245 141.194 -40.4373 127.81 60.0788 ENERGY: 505300 2856.2511 12452.7768 6525.2636 246.5450 -120873.4897 1502.7523 0.0000 0.0000 31855.1387 -65434.7622 310.2006 -65215.9837 -65206.6720 309.1972 223.1398 254.6538 460028.2311 3.0353 3.2609 PRESSURE: 505350 -7.05426 -156.485 -7.59934 -156.485 454.813 32.2591 -7.59934 32.2591 107.09 GPRESSURE: 505350 119.056 -83.4545 24.6946 -169.119 386.601 -8.38893 -81.6144 113.873 133.691 PRESSAVG: 505350 -72.8594 15.1043 68.7892 15.1043 -101.132 -0.6033 68.7892 -0.6033 -10.1708 GPRESSAVG: 505350 -71.3373 17.7558 59.7944 8.9067 -90.8632 -9.5642 75.5658 -0.49866 -20.9285 ENERGY: 505350 2913.7064 12419.6821 6512.8784 255.8552 -120929.1280 1540.0376 0.0000 0.0000 31765.1926 -65521.7756 309.3247 -65304.1398 -65291.8406 309.7564 184.9495 213.1158 460591.1150 -61.3875 -61.0430 PRESSURE: 505400 -308.156 184.727 -63.6935 184.727 -256.91 286.29 -63.6935 286.29 -49.5196 GPRESSURE: 505400 -302.407 269.011 42.0325 127.213 -132.63 251.37 -33.9546 324.637 -117.555 PRESSAVG: 505400 66.6602 -27.7409 -68.2501 -27.7409 -64.6039 -6.27747 -68.2501 -6.27747 -1.47931 GPRESSAVG: 505400 67.4667 -19.048 -57.3163 -25.4901 -62.658 -7.67862 -72.6919 -2.72656 1.54892 ENERGY: 505400 2924.3199 12415.1081 6568.2415 265.3650 -120805.2221 1324.2546 0.0000 0.0000 31818.6586 -65489.2745 309.8453 -65271.5678 -65261.3659 309.7108 -204.8619 -184.1972 460531.9808 0.1923 2.1192 PRESSURE: 505450 550.837 -34.8496 22.7553 -34.8496 326.304 222.79 22.7553 222.79 52.8685 GPRESSURE: 505450 578.982 -145.094 13.6063 -137.39 322.387 264.681 0.611108 232.291 92.3743 PRESSAVG: 505450 45.3583 42.2054 -57.7666 42.2054 -68.5475 52.2596 -57.7666 52.2596 5.72761 GPRESSAVG: 505450 45.1838 33.5421 -66.8567 39.6575 -64.6718 55.1519 -59.8923 52.367 3.32426 ENERGY: 505450 2885.0033 12468.7479 6556.4404 290.6975 -120888.8649 1627.5519 0.0000 0.0000 31618.8241 -65441.5999 307.8994 -65210.7255 -65249.8303 308.7109 310.0031 331.2478 459247.5633 -5.8205 -5.3879 PRESSURE: 505500 -345.043 -1.07531 -179.357 -1.07531 -306.454 -65.3064 -179.357 -65.3064 -338.029 GPRESSURE: 505500 -374.075 95.6033 -237.363 -11.3139 -226.418 -123.733 -27.241 40.4453 -312.114 PRESSAVG: 505500 80.5032 10.6354 -7.13186 10.6354 37.3671 -46.4742 -7.13186 -46.4742 17.9297 GPRESSAVG: 505500 82.0627 9.95316 -9.75136 9.41103 35.4999 -38.8693 -0.0996856 -44.2303 17.355 TIMING: 505500 CPU: 100.335, 0.0284106/step Wall: 100.335, 0.0284106/step, 1.94534 hours remaining, 81381 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: 505500 2925.7272 12302.9823 6520.9550 249.7659 -120501.0430 1250.9417 0.0000 0.0000 31651.7949 -65598.8760 308.2204 -65376.5441 -65378.1035 308.4530 -329.8417 -304.2026 460462.8393 45.2667 44.9725 PRESSURE: 505550 140.119 -5.2982 8.81319 -5.2982 195.055 -76.2086 8.81319 -76.2086 -73.0958 GPRESSURE: 505550 243.229 70.5113 170.525 -109.178 158.972 -43.4889 48.6719 -140.493 -24.1029 PRESSAVG: 505550 -79.7128 -13.1554 -78.87 -13.1554 29.3742 4.38642 -78.87 4.38642 68.0436 GPRESSAVG: 505550 -77.0456 -5.90349 -79.1673 -0.782969 25.1888 10.4383 -76.2083 2.15712 70.5658 ENERGY: 505550 2878.1374 12423.7702 6597.3729 274.3056 -120748.9515 1527.1910 0.0000 0.0000 31716.8273 -65331.3471 308.8537 -65111.4933 -65106.9256 309.4886 87.3592 126.0326 460119.8414 5.9017 6.2363 PRESSURE: 505600 69.9561 112.931 125.287 112.931 -48.1236 250.91 125.287 250.91 -15.3221 GPRESSURE: 505600 17.965 164.832 105.421 -35.0206 31.4743 391.571 97.9503 81.0765 26.9994 PRESSAVG: 505600 -50.8808 152.155 -14.683 152.155 -113.377 -12.7449 -14.683 -12.7449 -39.0844 GPRESSAVG: 505600 -50.5797 139.368 -12.031 133.05 -117.937 -14.0725 -18.8638 -15.6247 -42.8303 ENERGY: 505600 2837.6510 12461.8163 6548.3422 262.3480 -120713.5545 1352.4854 0.0000 0.0000 31860.6921 -65390.2194 310.2547 -65167.5295 -65173.6887 310.3520 2.1701 25.4796 459557.9424 -67.7809 -70.4491 PRESSURE: 505650 -307.682 -233.49 -8.31175 -233.49 174.344 -48.9667 -8.31175 -48.9667 75.9651 GPRESSURE: 505650 -199.585 -92.1043 -30.2036 -73.7972 227.169 21.3085 -45.5204 -54.6653 8.86765 PRESSAVG: 505650 38.7463 38.6827 -11.4014 38.6827 10.1024 70.0767 -11.4014 70.0767 -61.4984 GPRESSAVG: 505650 32.0871 53.8931 -16.2695 31.5468 10.8048 64.9155 -6.28748 69.1263 -59.6573 ENERGY: 505650 2916.8350 12344.1743 6551.5519 264.1352 -120699.5379 1320.3911 0.0000 0.0000 31947.9762 -65354.4742 311.1046 -65129.8172 -65144.0984 310.0429 -19.1244 12.1505 460354.9965 -4.2166 -5.5885 PRESSURE: 505700 83.4297 197.975 -249.527 197.975 -208.533 176.335 -249.527 176.335 3.01866 GPRESSURE: 505700 109.477 176.126 -53.0138 212.579 -111.739 76.7537 -431.31 59.778 -38.0253 PRESSAVG: 505700 49.0554 32.7923 -196.365 32.7923 2.87162 -102.509 -196.365 -102.509 -40.5755 GPRESSAVG: 505700 54.6968 39.1825 -187.812 25.6041 -0.526086 -111.862 -197.565 -89.3726 -41.4985 ENERGY: 505700 2968.6291 12432.2823 6507.1971 252.4997 -120757.7862 1355.3951 0.0000 0.0000 31945.3104 -65296.4724 311.0787 -65074.2584 -65079.5977 310.2882 -40.6949 -13.4291 460871.0099 3.7838 4.2241 PRESSURE: 505750 66.0616 -129.656 73.5323 -129.656 -333.487 -263.974 73.5323 -263.974 -387.165 GPRESSURE: 505750 36.1596 -131.393 118.019 -207.558 -275.491 -205.781 43.9862 -336.158 -296.17 PRESSAVG: 505750 2.7162 4.9448 -28.3446 4.9448 -21.0656 -14.3564 -28.3446 -14.3564 23.5242 GPRESSAVG: 505750 -7.58727 -4.74162 -25.8221 19.2688 -17.8996 -11.3903 -37.6127 -29.4792 24.711 ENERGY: 505750 2926.5146 12438.5849 6572.5961 273.7198 -120515.7152 1205.7801 0.0000 0.0000 31949.5853 -65148.9343 311.1203 -64929.3182 -64931.4514 310.7313 -218.1968 -178.5005 460283.2020 1.7249 -0.2586 PRESSURE: 505800 -31.3328 -82.6178 127.72 -82.6178 304.402 -157.319 127.72 -157.319 73.2906 GPRESSURE: 505800 113.991 -39.441 114.809 -31.6016 203.016 13.6274 -8.04517 -145.68 99.772 PRESSAVG: 505800 -40.5197 -13.1984 17.3076 -13.1984 20.3619 1.92747 17.3076 1.92747 -99.1541 GPRESSAVG: 505800 -37.7127 -12.6443 5.74366 -21.9163 15.8895 -3.20977 17.7139 2.93708 -102.713 ENERGY: 505800 2936.4538 12550.9805 6532.1695 289.7739 -120891.0004 1530.8528 0.0000 0.0000 32025.4498 -65025.3202 311.8590 -64801.8303 -64814.0848 310.7779 115.4532 138.9262 459482.2491 -39.7706 -41.5121 PRESSURE: 505850 -87.6062 -142.826 -123.362 -142.826 -123.107 -89.8223 -123.362 -89.8223 -178.253 GPRESSURE: 505850 -115.254 -79.2854 29.7183 -150.44 -45.0191 50.6946 -122.679 -305.285 -160.011 PRESSAVG: 505850 -45.4692 -47.516 65.6113 -47.516 -13.7325 42.9444 65.6113 42.9444 20.3705 GPRESSAVG: 505850 -41.4306 -43.7041 73.0798 -36.4277 -19.1342 49.9113 56.7602 47.0169 25.1914 ENERGY: 505850 2889.4747 12290.4069 6614.8810 251.2012 -120441.6551 1192.7073 0.0000 0.0000 32027.2709 -65175.7131 311.8768 -64955.8115 -64949.4970 312.0237 -129.6554 -106.7613 461307.4872 -12.9437 -11.7911 PRESSURE: 505900 339.794 -130.641 -67.3634 -130.641 193.094 -273.272 -67.3634 -273.272 -30.8561 GPRESSURE: 505900 333.797 -80.8549 -11.7732 -257.08 281.463 -320.53 -70.8554 -327.061 4.56938 PRESSAVG: 505900 -7.13845 60.7408 -48.2801 60.7408 14.2866 -144.321 -48.2801 -144.321 -82.4779 GPRESSAVG: 505900 -1.19375 59.9135 -49.4779 53.5212 19.8265 -153.096 -33.2765 -151.492 -93.955 ENERGY: 505900 2924.9378 12422.9838 6589.8298 261.6647 -120729.5119 1566.7936 0.0000 0.0000 31873.0018 -65090.3005 310.3745 -64872.1832 -64864.0366 310.8389 167.3441 206.6096 460068.6046 -25.1099 -25.1074 PRESSURE: 505950 41.1381 -342.605 -223.739 -342.605 -453.001 -300.199 -223.739 -300.199 -277.09 GPRESSURE: 505950 137.647 -390.765 -359.978 -294.338 -467.247 -271.766 -217.368 -225.922 -309.768 PRESSAVG: 505950 -9.6703 -147.62 -43.5148 -147.62 47.5952 -16.1455 -43.5148 -16.1455 5.50619 GPRESSAVG: 505950 -9.62584 -151.146 -45.6386 -143.351 40.0385 -10.3867 -48.1983 -6.48939 16.5423 ENERGY: 505950 2840.2246 12387.7996 6552.9912 273.3600 -120440.4817 1318.5038 0.0000 0.0000 31941.6144 -65125.9881 311.0427 -64909.5469 -64893.0238 311.1807 -229.6509 -213.1227 460577.1557 14.4770 15.6516 WRITING COORDINATES TO DCD FILE AT STEP 506000 WRITING COORDINATES TO RESTART FILE AT STEP 506000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 506000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 506000 -43.4934 54.2025 21.7939 54.2025 323.653 106.221 21.7939 106.221 -257.977 GPRESSURE: 506000 46.702 -100.994 49.8805 -33.6364 347.671 132.975 104.037 -71.0456 -280.331 PRESSAVG: 506000 -42.598 -36.0186 114.731 -36.0186 16.9071 46.6194 114.731 46.6194 -68.5532 GPRESSAVG: 506000 -45.1376 -35.1162 102.65 -46.1908 26.129 52.361 120.821 45.49 -71.2216 TIMING: 506000 CPU: 114.431, 0.028192/step Wall: 114.431, 0.028192/step, 1.92646 hours remaining, 81485 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: 506000 2866.3254 12413.4778 6499.7577 258.8121 -120654.8258 1556.0167 0.0000 0.0000 31872.8441 -65187.5919 310.3730 -64965.1998 -64969.8085 310.8352 7.3943 38.0140 459681.6957 -31.4147 -30.0767 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 506000 PRESSURE: 506050 -131.023 84.0298 154.118 84.0298 121.388 -66.9757 154.118 -66.9757 -130.021 GPRESSURE: 506050 -128.305 -43.9949 195.368 177.239 151.638 -25.499 190.525 -47.1439 -120.017 PRESSAVG: 506050 -21.6239 -72.5677 6.26967 -72.5677 37.0153 -90.867 6.26967 -90.867 -90.66 GPRESSAVG: 506050 -27.2668 -78.1782 9.76351 -67.9146 33.1913 -102.283 -2.52301 -95.8349 -81.5425 ENERGY: 506050 2959.5534 12397.6353 6523.6499 255.7454 -120635.3892 1284.6196 0.0000 0.0000 31913.4846 -65300.7009 310.7687 -65079.2940 -65083.3231 309.9347 -46.5517 -32.2282 459981.0998 -25.0895 -25.2060 PRESSURE: 506100 103.44 -3.22231 144.412 -3.22231 -352.194 190.248 144.412 190.248 497.908 GPRESSURE: 506100 213.821 -1.95257 103.954 -110.716 -270.963 236.694 236.156 88.8717 374.151 PRESSAVG: 506100 -63.4327 88.3275 39.2025 88.3275 64.5228 16.5341 39.2025 16.5341 144.352 GPRESSAVG: 506100 -58.4048 87.9252 36.8152 96.3431 64.1716 22.7479 41.1599 24.5058 135.09 ENERGY: 506100 2866.3213 12260.7626 6562.0663 249.0868 -120486.9562 1225.2218 0.0000 0.0000 31976.0056 -65347.4918 311.3776 -65131.1805 -65117.8411 309.6734 83.0515 105.6697 460379.0087 48.4807 46.9522 PRESSURE: 506150 142.179 -38.6483 100.871 -38.6483 -220.692 -1.67736 100.871 -1.67736 -327.753 GPRESSURE: 506150 65.5895 -75.3471 99.4142 -32.1614 -76.7646 78.4935 71.2552 21.7971 -326.672 PRESSAVG: 506150 -21.6623 -49.3864 88.7356 -49.3864 -54.6335 38.8699 88.7356 38.8699 31.9409 GPRESSAVG: 506150 -26.2486 -40.2094 96.8738 -55.1695 -42.9937 41.3434 78.6959 35.603 31.0365 ENERGY: 506150 2875.1949 12361.8269 6527.0733 267.5473 -120681.0623 1363.2606 0.0000 0.0000 32023.4625 -65262.6968 311.8397 -65042.2140 -65048.6193 310.5925 -135.4219 -112.6156 459687.7239 -14.7850 -12.7353 PRESSURE: 506200 327.805 11.7232 232.634 11.7232 606.212 -378.266 232.634 -378.266 129.319 GPRESSURE: 506200 445.06 69.5229 163.906 -12.004 485.497 -443.687 278.653 -334.438 186.394 PRESSAVG: 506200 62.1204 24.6906 148.586 24.6906 139.913 -102.794 148.586 -102.794 57.2931 GPRESSAVG: 506200 62.1243 21.151 130.633 33.2224 127.562 -99.8935 166.66 -96.9567 62.7506 ENERGY: 506200 2839.9302 12435.3740 6544.9287 268.4190 -120819.2574 1544.3221 0.0000 0.0000 31927.0643 -65259.2190 310.9010 -65040.7000 -65036.8703 311.1681 354.4453 372.3168 459377.4010 86.4422 84.1456 PRESSURE: 506250 -232.262 -9.53774 -256.632 -9.53774 -520.313 84.754 -256.632 84.754 -339.292 GPRESSURE: 506250 -235.627 -16.4397 -325.615 170.744 -477.56 -52.7379 -251.368 40.0377 -324.021 PRESSAVG: 506250 26.4478 -14.6202 91.6246 -14.6202 -76.6679 -76.8407 91.6246 -76.8407 41.2548 GPRESSAVG: 506250 25.5491 -8.50517 104.006 -9.88103 -70.6974 -91.832 79.6883 -79.6571 35.8955 ENERGY: 506250 2901.1176 12384.6407 6583.1368 280.7647 -120479.5824 1299.6691 0.0000 0.0000 31768.3045 -65261.9490 309.3550 -65040.5583 -65047.9402 310.1410 -363.9557 -345.7360 462053.1801 -2.9884 -3.0843 PRESSURE: 506300 337.418 169.822 126.801 169.822 127.003 -342.24 126.801 -342.24 -63.1041 GPRESSURE: 506300 350.809 76.9305 113.306 110.252 80.2181 -205.04 9.53856 -451.972 86.3047 PRESSAVG: 506300 115.121 28.6074 -86.6459 28.6074 -43.9972 -102.198 -86.6459 -102.198 -15.3198 GPRESSAVG: 506300 107.771 20.9552 -102.752 27.381 -40.797 -98.7662 -80.957 -94.751 -8.2157 ENERGY: 506300 2898.6809 12419.6745 6555.7872 270.0099 -120800.4761 1637.4126 0.0000 0.0000 31778.8682 -65240.0429 309.4579 -65017.0450 -65029.3588 309.4944 133.7724 172.4441 460822.0491 18.6014 19.5860 PRESSURE: 506350 -357.278 79.8136 -31.5632 79.8136 -167.677 -75.9626 -31.5632 -75.9626 261.014 GPRESSURE: 506350 -412.231 79.3854 198.819 77.1209 -123.592 -124.928 -27.1907 -221.201 321.678 PRESSAVG: 506350 -65.7349 33.8329 -15.9022 33.8329 20.5546 -6.71862 -15.9022 -6.71862 73.3224 GPRESSAVG: 506350 -60.145 40.4411 -10.6818 22.6743 19.3525 -4.42486 -10.0582 -6.50224 65.7533 ENERGY: 506350 2842.2541 12486.7793 6594.6032 267.3198 -120505.1162 1379.6503 0.0000 0.0000 31669.6750 -65264.8346 308.3946 -65043.1565 -65050.9438 309.4561 -87.9806 -71.3816 460473.3513 9.3807 8.3203 LDB: TIME 131.919 LOAD: AVG 2.55731 MAX 2.75426 PROXIES: TOTAL 426 MAXPE 7 MAXPATCH 8 None 0.64887 LDB: TIME 131.922 LOAD: AVG 2.55731 MAX 2.60835 PROXIES: TOTAL 446 MAXPE 9 MAXPATCH 9 Refine 0.64887 PRESSURE: 506400 241.639 -56.8001 52.2828 -56.8001 -161.934 81.8003 52.2828 81.8003 123.033 GPRESSURE: 506400 153.369 43.0308 71.2655 -207.053 -57.0803 83.9645 -78.1608 -37.241 131.605 PRESSAVG: 506400 -23.9588 -7.05299 48.6419 -7.05299 -61.9468 -97.0442 48.6419 -97.0442 67.289 GPRESSAVG: 506400 -27.6031 2.63281 53.2751 -12.2086 -59.0345 -100.388 33.9956 -107.766 69.0956 ENERGY: 506400 3007.0819 12463.7301 6566.9716 252.4036 -120657.0562 1406.2040 0.0000 0.0000 31626.1206 -65334.5444 307.9704 -65111.2400 -65125.5615 309.8335 67.5797 75.9643 460628.3752 -6.2055 -5.8473 PRESSURE: 506450 24.324 59.1599 -80.8467 59.1599 135.188 257.985 -80.8467 257.985 -218.431 GPRESSURE: 506450 43.3919 111.978 -31.3186 -42.572 158.608 291.9 -35.7476 198.769 -219.838 PRESSAVG: 506450 47.0166 0.413683 27.1471 0.413683 -6.15876 -52.0663 27.1471 -52.0663 21.7844 GPRESSAVG: 506450 44.2592 -16.744 21.4625 15.7527 -5.90675 -56.2158 41.8443 -44.416 18.8148 ENERGY: 506450 2820.8845 12422.5092 6585.1614 263.3168 -120293.1353 1175.2248 0.0000 0.0000 31719.7280 -65306.3106 308.8820 -65085.6962 -65086.6589 310.0305 -19.6395 -5.9459 460782.0965 20.8808 19.0558 PRESSURE: 506500 104.577 -171.14 398.344 -171.14 109.15 52.7538 398.344 52.7538 215.282 GPRESSURE: 506500 218.362 -299.344 302.177 -97.7294 148.147 50.9966 417.931 57.7847 157.066 PRESSAVG: 506500 -78.481 -57.2642 31.0239 -57.2642 -17.6236 -49.5476 31.0239 -49.5476 -123.234 GPRESSAVG: 506500 -77.521 -55.0062 23.7842 -74.8675 -18.5124 -56.9113 23.4309 -46.4873 -121.087 TIMING: 506500 CPU: 128.561, 0.0282599/step Wall: 128.561, 0.0282599/step, 1.92717 hours remaining, 81388 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: 506500 2903.9340 12333.6319 6539.5125 253.6941 -120904.2714 1540.1217 0.0000 0.0000 31833.1563 -65500.2209 309.9865 -65279.1664 -65279.8781 309.1898 143.0027 174.5251 459672.0574 -73.1128 -72.3733 PRESSURE: 506550 169.052 6.92498 -217.545 6.92498 -540.086 117.193 -217.545 117.193 291.709 GPRESSURE: 506550 77.3024 -10.3759 -251.002 -4.95013 -450.371 67.7721 -108.774 60.8613 359.961 PRESSAVG: 506550 -95.411 -72.5185 131.732 -72.5185 13.9102 43.2044 131.732 43.2044 95.0787 GPRESSAVG: 506550 -94.4838 -78.9527 140.608 -67.4543 13.1728 53.5925 123.291 34.9394 98.2805 ENERGY: 506550 2915.0203 12438.5032 6550.0251 269.9010 -121071.6806 1471.3806 0.0000 0.0000 31882.4334 -65544.4169 310.4664 -65322.5446 -65333.5569 309.1848 -26.4415 -4.3693 459374.4319 4.5260 5.6565 PRESSURE: 506600 314.101 6.63538 -170.714 6.63538 -125.116 91.5376 -170.714 91.5376 244.877 GPRESSURE: 506600 414.293 -89.5657 -57.3281 -80.5736 -33.0557 84.933 -232.291 121.173 164.987 PRESSAVG: 506600 47.6532 -94.6389 16.8719 -94.6389 -13.306 -45.1827 16.8719 -45.1827 23.4717 GPRESSAVG: 506600 55.9741 -90.6828 33.2655 -97.4053 -11.1798 -52.2601 11.7991 -41.2071 25.5267 ENERGY: 506600 2819.0999 12311.1177 6542.3357 270.8081 -120779.8649 1328.7061 0.0000 0.0000 31989.2458 -65518.5517 311.5065 -65299.8408 -65299.0659 309.6566 144.6208 182.0746 460405.5788 19.2729 23.4403 PRESSURE: 506650 -556.04 74.8245 -324.507 74.8245 -314.826 439.048 -324.507 439.048 -858.532 GPRESSURE: 506650 -401.211 86.3823 -269.817 65.8386 -446.908 394.956 -243.469 373.934 -775.902 PRESSAVG: 506650 -149.253 -80.0376 24.0836 -80.0376 -107.251 -60.3189 24.0836 -60.3189 -66.8966 GPRESSAVG: 506650 -145.336 -75.4661 23.7877 -86.6778 -105.952 -65.5532 38.1685 -68.1413 -71.1047 ENERGY: 506650 2934.0912 12436.5510 6533.4083 258.9928 -120807.8289 1293.4131 0.0000 0.0000 31717.5433 -65633.8292 308.8607 -65420.4207 -65398.5303 308.9621 -576.4658 -541.3404 461653.5599 -107.8000 -107.4644 PRESSURE: 506700 104.713 277.639 139.024 277.639 541.973 -402.362 139.024 -402.362 93.1537 GPRESSURE: 506700 70.3523 460.572 80.0682 205.159 612.993 -294.493 38.4737 -213.786 128.96 PRESSAVG: 506700 -19.7585 79.7835 98.5186 79.7835 -28.9758 74.3637 98.5186 74.3637 93.151 GPRESSAVG: 506700 -23.0323 83.2697 84 85.542 -24.603 83.5187 97.5928 79.864 91.4699 ENERGY: 506700 2841.7020 12263.1930 6541.2053 284.0382 -121004.8499 1572.7967 0.0000 0.0000 31918.4012 -65583.5135 310.8166 -65368.7742 -65355.1611 309.2180 246.6132 270.7683 460199.0225 14.8056 14.6115 PRESSURE: 506750 -471.16 206.461 -19.3876 206.461 -114.313 -131.154 -19.3876 -131.154 -69.6395 GPRESSURE: 506750 -449.725 171.556 -6.22169 277.897 -132.878 -14.3458 -95.1094 -148.856 -55.4199 PRESSAVG: 506750 3.9129 72.3794 1.64218 72.3794 70.4284 -47.5077 1.64218 -47.5077 50.9539 GPRESSAVG: 506750 -0.809708 66.1921 8.19243 73.9274 69.6633 -45.2787 -0.694903 -52.4864 53.9275 ENERGY: 506750 2960.3167 12338.2492 6551.5186 264.5185 -120882.3865 1388.2223 0.0000 0.0000 31955.0471 -65424.5140 311.1735 -65205.7089 -65205.0899 310.2152 -218.3709 -212.6741 460913.3133 41.7651 40.9270 PRESSURE: 506800 -104.618 136.798 18.9271 136.798 163.339 -168.293 18.9271 -168.293 -19.8299 GPRESSURE: 506800 -50.55 128.967 52.2103 239.308 54.7997 -12.7413 29.1867 -173.001 114.337 PRESSAVG: 506800 -29.0071 -39.6972 -29.9884 -39.6972 86.5438 -6.47782 -29.9884 -6.47782 -10.4084 GPRESSAVG: 506800 -18.8811 -45.0562 -32.0598 -40.1715 79.181 -6.99791 -42.2915 -7.49686 -12.5906 ENERGY: 506800 2792.1493 12267.4493 6493.4656 259.9981 -120836.8721 1474.6961 0.0000 0.0000 31980.2114 -65568.9023 311.4185 -65354.4027 -65334.3300 309.9837 12.9635 39.5291 460362.5530 15.7094 15.9031 PRESSURE: 506850 -320.002 -34.4069 31.4798 -34.4069 90.3027 -113.227 31.4798 -113.227 -354.907 GPRESSURE: 506850 -256.454 -17.4669 88.4031 38.6723 -41.1669 -136.256 -52.2268 -93.5144 -226.354 PRESSAVG: 506850 -30.2377 113.517 -12.4123 113.517 -78.0776 29.5653 -12.4123 29.5653 28.0145 GPRESSAVG: 506850 -36.7141 126.422 -8.02734 121.664 -69.7265 38.0151 -7.35941 41.5162 26.8447 ENERGY: 506850 2925.5676 12446.5554 6503.2395 252.5943 -120946.1615 1468.8768 0.0000 0.0000 31814.2544 -65535.0735 309.8024 -65312.3457 -65321.3564 309.5048 -194.8688 -174.6584 460674.3189 -26.7669 -26.5320 PRESSURE: 506900 455.486 -67.5004 154.613 -67.5004 -20.7637 -160.258 154.613 -160.258 542.193 GPRESSURE: 506900 497.866 10.7143 141.263 -127.602 -29.8938 -99.2813 76.6251 -202.883 605.57 PRESSAVG: 506900 5.64114 14.1596 128.915 14.1596 -65.4258 11.6254 128.915 11.6254 -0.546492 GPRESSAVG: 506900 6.72058 5.44713 120.776 9.64599 -68.0523 -1.87008 127.412 4.60757 4.03166 ENERGY: 506900 2915.6740 12319.8910 6517.8056 254.0829 -121097.4832 1668.7421 0.0000 0.0000 31889.7476 -65531.5400 310.5376 -65308.6004 -65316.9828 309.8643 325.6385 357.8475 460642.4611 -20.1104 -19.1000 PRESSURE: 506950 120.224 143.977 30.8538 143.977 -139.896 6.39103 30.8538 6.39103 219.995 GPRESSURE: 506950 119.406 84.932 160.386 295.115 -159.414 -70.8981 -99.9897 89.7885 231.308 PRESSAVG: 506950 -6.22546 -96.6824 81.4096 -96.6824 -66.2015 -66.8587 81.4096 -66.8587 171.714 GPRESSAVG: 506950 -9.25757 -92.0932 77.9706 -88.1355 -66.9297 -58.6487 80.2415 -66.4129 171.927 ENERGY: 506950 2891.9118 12376.3855 6537.5832 252.3839 -121023.7294 1589.9509 0.0000 0.0000 31736.2203 -65639.2938 309.0426 -65419.2185 -65412.1620 309.2553 66.7744 63.7668 461145.9254 33.0958 31.9134 WRITING COORDINATES TO DCD FILE AT STEP 507000 WRITING COORDINATES TO RESTART FILE AT STEP 507000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 507000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 507000 32.1112 -2.58024 117.32 -2.58024 49.4064 -68.8067 117.32 -68.8067 -137.519 GPRESSURE: 507000 -14.1745 -18.7526 108.293 0.171445 73.3971 -148.266 -75.6247 -150.279 -61.2273 PRESSAVG: 507000 12.2774 46.0699 13.7716 46.0699 -57.7862 -9.90912 13.7716 -9.90912 75.3891 GPRESSAVG: 507000 3.71251 42.5108 23.0801 46.0043 -55.0911 -14.7276 7.58337 -8.50366 81.0965 TIMING: 507000 CPU: 142.718, 0.0283135/step Wall: 142.718, 0.0283135/step, 1.92689 hours remaining, 81517 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: 507000 2847.6723 12422.2477 6532.3661 259.0864 -121193.3667 1471.2569 0.0000 0.0000 31835.8097 -65824.9276 310.0123 -65607.7820 -65593.1887 309.3421 -18.6671 -0.6683 460136.0881 9.9601 9.9060 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 507000 PRESSURE: 507050 132.434 213.305 -57.2759 213.305 613.191 41.1207 -57.2759 41.1207 -464.319 GPRESSURE: 507050 140.872 82.9989 46.2641 395.054 611.736 -24.5651 52.1206 32.454 -372.943 PRESSAVG: 507050 -12.2634 10.4334 163.043 10.4334 5.25757 14.6667 163.043 14.6667 -27.8002 GPRESSAVG: 507050 -8.59115 8.03151 144.386 12.2764 4.73245 20.0672 169.376 20.6088 -26.6367 ENERGY: 507050 2896.8811 12357.1434 6476.1008 258.3793 -121088.6794 1594.1323 0.0000 0.0000 31695.7755 -65810.2670 308.6487 -65589.9596 -65591.3322 308.2387 93.7689 126.5552 460048.9168 -11.6020 -10.1651 PRESSURE: 507100 -52.4008 -266.747 -140.338 -266.747 80.5557 83.9915 -140.338 83.9915 45.2018 GPRESSURE: 507100 -136.916 -191.071 -26.6788 -294.961 229.885 118.507 -83.8265 -40.1878 78.7979 PRESSAVG: 507100 39.753 -51.7422 -72.1531 -51.7422 -25.0344 -52.6826 -72.1531 -52.6826 -0.865344 GPRESSAVG: 507100 42.5497 -49.8519 -60.2964 -66.2686 -21.2195 -60.4777 -54.35 -66.758 -3.27907 ENERGY: 507100 2848.6659 12340.9741 6603.2363 261.4063 -121067.8999 1526.0132 0.0000 0.0000 31710.6739 -65776.9301 308.7938 -65555.5936 -65558.9684 308.7993 24.4522 57.2556 460052.0256 4.6177 6.0171 PRESSURE: 507150 244.215 73.946 13.6465 73.946 227.482 -136.465 13.6465 -136.465 -3.72986 GPRESSURE: 507150 284.168 49.7864 -44.6603 72.5411 331.873 -120.545 42.1248 -103.704 -50.2659 PRESSAVG: 507150 28.92 -88.791 -7.79099 -88.791 23.4478 64.5078 -7.79099 64.5078 14.1379 GPRESSAVG: 507150 23.7526 -80.1689 -5.8313 -88.4179 29.7657 64.8589 -14.9655 75.507 16.1674 ENERGY: 507150 2922.9390 12400.1538 6553.5632 252.3856 -121389.4901 1714.9247 0.0000 0.0000 31699.5402 -65845.9835 308.6854 -65625.7341 -65624.3079 308.8685 155.9889 188.5920 459765.2463 22.1686 23.2286 PRESSURE: 507200 -441.164 96.7329 -44.1742 96.7329 -159.518 311.699 -44.1742 311.699 28.4978 GPRESSURE: 507200 -319.268 163.229 -120.639 175.795 -137.723 79.8132 -46.3667 372.152 -20.7457 PRESSAVG: 507200 -7.60262 32.5621 4.84048 32.5621 -40.3575 1.88229 4.84048 1.88229 -35.5976 GPRESSAVG: 507200 -4.55524 33.3777 -7.59985 40.3218 -39.0372 -4.81706 12.2504 2.52278 -39.9458 ENERGY: 507200 2899.9299 12422.5105 6527.3440 265.5946 -121156.5300 1458.0303 0.0000 0.0000 31722.6023 -65860.5185 308.9100 -65643.4587 -65630.8246 309.0180 -190.7282 -159.2454 460554.0921 -27.8526 -27.8461 PRESSURE: 507250 -282.792 199.54 -13.8621 199.54 -457.425 -165.752 -13.8621 -165.752 -236.936 GPRESSURE: 507250 -326.7 95.0412 -20.9295 221.746 -445.875 -122.635 42.5763 -33.0177 -159.74 PRESSAVG: 507250 45.9512 40.1392 51.2539 40.1392 -51.6849 51.125 51.2539 51.125 9.38889 GPRESSAVG: 507250 42.8396 33.7207 58.7473 37.8042 -58.4935 54.3143 64.4246 48.9616 15.9794 ENERGY: 507250 2898.8558 12410.1792 6517.7977 272.3355 -120957.0619 1348.2276 0.0000 0.0000 31699.9371 -65809.7292 308.6892 -65589.8973 -65589.2936 309.3612 -325.7176 -310.7718 459998.6046 1.2184 0.1085 PRESSURE: 507300 -180.855 255.519 -52.2956 255.519 180.715 -108.763 -52.2956 -108.763 472.366 GPRESSURE: 507300 -168.851 211.706 -66.6066 282.638 283.974 -24.125 -24.6712 -71.5279 456.839 PRESSAVG: 507300 71.0757 -11.9291 66.493 -11.9291 80.0947 -13.0227 66.493 -13.0227 -0.474524 GPRESSAVG: 507300 72.2029 -1.60652 68.7939 -24.3248 78.1711 -13.6911 45.6886 -12.847 -0.332996 ENERGY: 507300 2903.2785 12366.6021 6522.8364 275.5835 -121202.0105 1465.2587 0.0000 0.0000 31925.1306 -65743.3207 310.8821 -65521.6738 -65528.2079 309.3996 157.4087 190.6543 459306.1120 50.2320 50.0136 PRESSURE: 507350 91.489 -265.025 -121.068 -265.025 -242.741 -94.0923 -121.068 -94.0923 430.629 GPRESSURE: 507350 47.3026 -63.4996 -95.3241 -276.116 -208.964 -60.0156 -57.5999 -283.186 516.341 PRESSAVG: 507350 -63.6988 -68.5169 -11.3238 -68.5169 51.7662 -31.1842 -11.3238 -31.1842 -31.8992 GPRESSAVG: 507350 -63.7359 -68.421 -11.844 -66.9666 55.7386 -31.8473 -2.54732 -39.2062 -33.5993 ENERGY: 507350 2900.4095 12539.5508 6549.9479 271.4491 -121026.3448 1500.2732 0.0000 0.0000 31759.9753 -65504.7390 309.2739 -65278.9900 -65298.4958 309.9852 93.1257 118.2266 459886.0117 -14.6106 -13.8656 PRESSURE: 507400 -219.245 -8.16381 102.748 -8.16381 -78.5757 -69.0744 102.748 -69.0744 106.343 GPRESSURE: 507400 -85.746 65.3512 218.807 151.362 -143.839 45.7425 237.654 -131.736 77.0147 PRESSAVG: 507400 77.2387 -129.494 -35.5341 -129.494 39.1212 -165.431 -35.5341 -165.431 111.544 GPRESSAVG: 507400 83.0948 -130.76 -34.696 -128.773 36.0398 -165.603 -41.8982 -145.279 109.767 ENERGY: 507400 2910.0059 12492.0505 6458.2006 260.9645 -120739.2589 1399.8869 0.0000 0.0000 31667.1194 -65551.0312 308.3697 -65327.5666 -65331.8565 309.6689 -63.8259 -50.8567 459605.0955 75.9681 76.3005 PRESSURE: 507450 528.276 99.1547 326.652 99.1547 28.8191 1.80022 326.652 1.80022 8.94293 GPRESSURE: 507450 377.314 5.99823 198.756 135.15 171.748 -66.5157 223.174 -29.6449 46.4221 PRESSAVG: 507450 40.4546 88.2309 -21.8121 88.2309 82.9482 -10.9626 -21.8121 -10.9626 -56.6315 GPRESSAVG: 507450 38.0074 90.4748 -25.45 85.266 82.6207 -18.8613 -28.2762 -27.6483 -57.7491 ENERGY: 507450 2846.5833 12496.5710 6534.1699 266.0197 -120893.5446 1447.2181 0.0000 0.0000 31742.7797 -65560.2030 309.1064 -65340.8833 -65331.8416 309.7406 188.6792 198.4950 459358.7497 22.2571 20.9596 PRESSURE: 507500 -369.19 -193.855 212.104 -193.855 -558.893 -141.339 212.104 -141.339 -413.005 GPRESSURE: 507500 -411.773 -263.227 186.888 -233.812 -507.015 -180.197 224.757 -130.597 -371.78 PRESSAVG: 507500 19.6517 -146.029 130.183 -146.029 -144.706 -153.47 130.183 -153.47 60.5093 GPRESSAVG: 507500 13.8602 -149.078 120.408 -143.563 -141.675 -146.075 137.695 -151.497 62.5864 TIMING: 507500 CPU: 156.649, 0.0278617/step Wall: 156.649, 0.0278617/step, 1.89227 hours remaining, 81437 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: 507500 2868.4617 12528.1877 6538.5045 258.0504 -120680.3757 1151.2081 0.0000 0.0000 31842.0824 -65493.8810 310.0734 -65269.5204 -65280.3174 310.4491 -447.0295 -430.1893 460144.9786 -21.5151 -21.7427 PRESSURE: 507550 -250.864 -164.645 134.11 -164.645 30.5875 -132.215 134.11 -132.215 375.775 GPRESSURE: 507550 -116.692 -235.891 54.9525 -111.894 4.46279 -233.764 82.0321 -261.821 331.182 PRESSAVG: 507550 6.18725 -90.6446 126.703 -90.6446 -27.3592 -123.343 126.703 -123.343 -18.3187 GPRESSAVG: 507550 10.7656 -86.972 131.703 -93.1647 -29.818 -121.785 119.468 -118.552 -16.7253 ENERGY: 507550 2883.1955 12453.7591 6549.2120 252.0404 -121064.8226 1472.4190 0.0000 0.0000 32096.3281 -65357.8686 312.5492 -65136.4720 -65137.8186 310.4912 51.8328 72.9841 459427.9808 -13.1636 -11.9259 PRESSURE: 507600 40.7866 -332.893 -91.0437 -332.893 548.344 -172.326 -91.0437 -172.326 400.214 GPRESSURE: 507600 -4.27554 -357.351 -44.9512 -354.511 584.705 -245.87 -136.331 -189.165 508.654 PRESSAVG: 507600 -59.806 16.9426 -35.4923 16.9426 -26.811 -44.3416 -35.4923 -44.3416 -25.783 GPRESSAVG: 507600 -55.3401 15.4715 -30.4155 18.4693 -36.9073 -46.0265 -36.9974 -52.066 -27.5252 ENERGY: 507600 2839.0887 12539.3553 6510.8375 238.5886 -120916.7404 1575.4515 0.0000 0.0000 31866.1392 -65347.2796 310.3077 -65124.7750 -65125.8855 310.5128 329.7817 363.0277 459257.2955 -37.4667 -39.9242 PRESSURE: 507650 59.7054 29.4063 -101.202 29.4063 59.4355 -351.512 -101.202 -351.512 -94.8355 GPRESSURE: 507650 144.601 -8.96139 -138.745 -39.4896 67.0595 -256.655 -104.989 -230.116 -134.551 PRESSAVG: 507650 38.5615 -16.4274 -40.8706 -16.4274 71.5057 -116.538 -40.8706 -116.538 -20.4172 GPRESSAVG: 507650 22.6815 -13.6236 -42.8554 -25.4124 79.5199 -104.139 -44.9193 -109.192 -22.8343 ENERGY: 507650 2905.9122 12654.5870 6527.2795 270.2107 -120649.4770 1259.4104 0.0000 0.0000 31708.3378 -65323.7393 308.7710 -65101.1932 -65102.4496 310.4269 8.1018 25.7030 460722.1093 29.8833 26.4557 PRESSURE: 507700 -141.207 -24.0139 70.8917 -24.0139 322.829 -34.721 70.8917 -34.721 -438.604 GPRESSURE: 507700 -42.5275 34.4096 -12.3972 -119.733 245.198 -64.4231 131.059 -34.182 -418.194 PRESSAVG: 507700 0.521608 -29.1041 105.757 -29.1041 52.2749 -304.042 105.757 -304.042 -25.0926 GPRESSAVG: 507700 13.3494 -36.4327 100.588 -22.365 48.4693 -321.968 110.85 -306.65 -30.6858 ENERGY: 507700 2945.7800 12333.5678 6555.1793 264.0143 -120876.1953 1565.3579 0.0000 0.0000 31740.6962 -65471.5997 309.0861 -65252.7624 -65237.6922 309.7225 -85.6606 -71.8414 460381.5823 9.2346 10.3776 PRESSURE: 507750 505.702 -42.8118 -164.556 -42.8118 528.989 -8.08856 -164.556 -8.08856 713.115 GPRESSURE: 507750 417.2 -96.0108 -171.238 -93.6003 605.918 56.5942 -180.784 -72.5672 826.443 PRESSAVG: 507750 25.3124 -38.5796 73.9452 -38.5796 -7.89906 -15.2447 73.9452 -15.2447 -88.6014 GPRESSAVG: 507750 15.6523 -32.4399 80.7019 -39.6082 -8.4208 -14.0643 68.549 -27.605 -79.6135 ENERGY: 507750 2828.3308 12608.7898 6521.5329 270.8475 -120845.0491 1500.1204 0.0000 0.0000 31615.1136 -65500.3141 307.8632 -65278.3689 -65278.8520 308.4724 582.6017 616.5203 460110.1012 -23.7293 -24.1273 PRESSURE: 507800 -253.583 31.8786 73.183 31.8786 -229.28 -361.607 73.183 -361.607 18.3899 GPRESSURE: 507800 -313.541 -15.9076 81.8531 -45.0919 -111.25 -117.382 15.6144 -283.613 32.58 PRESSAVG: 507800 -19.1498 -1.6636 54.6193 -1.6636 4.57016 10.5786 54.6193 10.5786 50.2504 GPRESSAVG: 507800 -14.2401 -11.8197 63.572 3.28639 3.3128 16.5978 60.8141 18.6734 44.1139 ENERGY: 507800 2934.9876 12414.8436 6485.3164 265.2468 -120907.6117 1445.9563 0.0000 0.0000 31788.6177 -65572.6432 309.5528 -65351.3090 -65351.9639 309.4005 -154.8244 -130.7370 459618.0521 11.8902 11.0622 PRESSURE: 507850 211.704 -72.8866 -34.3736 -72.8866 46.5793 116.213 -34.3736 116.213 -280.499 GPRESSURE: 507850 145.318 66.6153 -25.2246 -95.4009 120.356 24.7161 -80.5589 161.073 -259.285 PRESSAVG: 507850 -8.33937 -78.1544 -50.7875 -78.1544 -46.7963 69.7775 -50.7875 69.7775 -33.8829 GPRESSAVG: 507850 -13.2101 -67.1173 -46.2859 -80.9907 -43.8343 57.6845 -56.8221 74.6423 -26.524 ENERGY: 507850 2856.9548 12405.3075 6472.5512 249.4972 -120766.8956 1315.3954 0.0000 0.0000 31721.4426 -65745.7469 308.8987 -65523.3825 -65527.4781 309.4826 -7.4053 2.1296 459069.3747 -29.6728 -27.8561 PRESSURE: 507900 -251.461 -36.093 97.6643 -36.093 368.853 161.262 97.6643 161.262 166.177 GPRESSURE: 507900 -216.718 135.346 77.6859 -175.47 496.026 148.436 173.67 119.796 142.12 PRESSAVG: 507900 -26.3977 -107.737 94.4237 -107.737 -13.7886 24.2318 94.4237 24.2318 48.9122 GPRESSAVG: 507900 -31.5976 -112.456 92.0665 -108.041 -11.8827 32.6829 86.2263 12.1644 53.0283 ENERGY: 507900 2821.6331 12434.2282 6533.6103 245.5400 -120891.7566 1404.3487 0.0000 0.0000 31753.4984 -65698.8977 309.2108 -65475.5811 -65482.6338 309.2332 94.5231 140.4757 459178.8754 2.9086 3.1827 PRESSURE: 507950 -112.809 -192.42 119.311 -192.42 309.472 -117.997 119.311 -117.997 -363.502 GPRESSURE: 507950 -70.6916 -94.9394 113.678 -224.412 201.668 -49.0821 171.93 -245.325 -257.205 PRESSAVG: 507950 -73.1826 -114.197 162.998 -114.197 67.9873 -32.0313 162.998 -32.0313 -14.6117 GPRESSAVG: 507950 -65.6606 -112.585 161.22 -112.373 70.9781 -35.6633 169.454 -27.2492 -24.4733 ENERGY: 507950 2907.1380 12435.9358 6545.0881 265.2847 -120852.6827 1414.7941 0.0000 0.0000 31689.6074 -65594.8347 308.5887 -65377.9619 -65361.3240 308.7885 -55.6130 -42.0762 459292.3613 -6.6023 -6.3853 PRESSURE: 508000 116.86 160.923 53.4875 160.923 -235.356 -41.4525 53.4875 -41.4525 -378.558 GPRESSURE: 508000 148.873 177.27 71.3692 346.094 -297.392 -92.0353 39.7057 -64.07 -292.56 PRESSAVG: 508000 -46.3116 8.65232 112.975 8.65232 25.8342 -60.1215 112.975 -60.1215 18.0765 GPRESSAVG: 508000 -48.2095 9.05086 108.463 11.5668 28.5556 -48.886 111.933 -71.8243 21.3524 TIMING: 508000 CPU: 170.718, 0.028139/step Wall: 170.718, 0.028139/step, 1.9072 hours remaining, 81485 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: 508000 2885.4835 12465.4119 6532.5334 266.6045 -121138.1291 1575.5695 0.0000 0.0000 31879.6236 -65532.9027 310.4390 -65311.2093 -65315.6020 309.8917 -165.6846 -147.0266 459634.0083 -0.8003 0.5662 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 508000 WRITING COORDINATES TO DCD FILE AT STEP 508000 WRITING COORDINATES TO RESTART FILE AT STEP 508000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 508000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 508050 -143.4 133.457 -30.6469 133.457 -123.92 -20.0997 -30.6469 -20.0997 -18.5324 GPRESSURE: 508050 64.0262 127.128 19.4479 27.723 -266.988 -0.348055 16.0349 -160.69 12.9494 PRESSAVG: 508050 37.8326 71.9813 10.701 71.9813 -27.4587 -68.3175 10.701 -68.3175 11.6273 GPRESSAVG: 508050 37.3582 77.8848 8.87454 68.1018 -27.9305 -58.2643 18.388 -68.6726 6.97641 ENERGY: 508050 2900.2212 12502.0045 6569.9151 270.0207 -120928.8084 1408.8134 0.0000 0.0000 31808.6099 -65469.2235 309.7475 -65245.1180 -65254.7485 310.3965 -95.2840 -63.3375 459327.0911 7.3337 5.4680 PRESSURE: 508100 -307.109 81.9114 42.3656 81.9114 -92.7967 -240.358 42.3656 -240.358 -236.175 GPRESSURE: 508100 -304.669 61.8398 179.066 -40.8426 -83.4688 -141.478 -119.575 -120.189 -193.295 PRESSAVG: 508100 11.6542 43.8331 96.3755 43.8331 4.34314 21.7432 96.3755 21.7432 4.96463 GPRESSAVG: 508100 9.59718 32.8554 102.33 47.0933 7.19766 6.0331 94.5346 21.0447 3.37996 ENERGY: 508100 2877.6787 12505.1758 6506.4130 267.5423 -120921.6217 1361.5625 0.0000 0.0000 31941.6621 -65461.5873 311.0431 -65240.4661 -65236.8187 310.6560 -212.0270 -193.8109 459535.7944 6.9873 6.7249 PRESSURE: 508150 564.488 75.6626 5.21887 75.6626 227.058 -33.4025 5.21887 -33.4025 339.93 GPRESSURE: 508150 608.185 90.4987 -30.9277 -50.79 357.509 -4.37052 12.1484 -109.514 243.619 PRESSAVG: 508150 49.1152 -32.1723 134.667 -32.1723 -23.0788 -4.13499 134.667 -4.13499 -49.0263 GPRESSAVG: 508150 49.6335 -25.5245 146.732 -39.0867 -32.0417 -2.36215 123.54 1.49467 -44.9668 ENERGY: 508150 2909.0589 12413.5472 6500.1073 274.4462 -120912.9652 1532.0390 0.0000 0.0000 31678.0150 -65605.7515 308.4758 -65386.5975 -65377.8969 309.8074 377.1586 403.1043 458523.5406 -7.6633 -9.1250 PRESSURE: 508200 -254.281 60.0766 31.9639 60.0766 3.19118 183.013 31.9639 183.013 -312.588 GPRESSURE: 508200 -248.883 4.63517 59.4012 18.8635 56.9158 -39.7809 88.2818 30.1836 -269.889 PRESSAVG: 508200 51.0142 156.45 -10.8547 156.45 57.376 -123.265 -10.8547 -123.265 75.522 GPRESSAVG: 508200 58.3269 150.178 -25.0885 161.506 64.711 -124.06 6.77208 -122.171 65.4516 ENERGY: 508200 2842.1071 12531.6027 6514.2684 282.5924 -121039.2695 1417.9889 0.0000 0.0000 31725.1531 -65725.5569 308.9348 -65504.4887 -65502.5708 309.9142 -187.8924 -153.9518 458921.4365 61.3041 62.8298 PRESSURE: 508250 -185.978 61.7686 -99.6167 61.7686 178.917 -168.806 -99.6167 -168.806 343.49 GPRESSURE: 508250 -124.94 -37.1543 -205.808 85.6415 152.952 -132.128 -84.8518 -149.188 291.896 PRESSAVG: 508250 21.7895 -2.56546 47.1314 -2.56546 42.7919 -128.232 47.1314 -128.232 -120.298 GPRESSAVG: 508250 27.6406 -6.01748 47.3575 -2.17979 37.1098 -138.552 40.155 -129.084 -120.857 ENERGY: 508250 2860.6010 12521.0593 6542.2524 271.4073 -121159.8538 1477.4995 0.0000 0.0000 31778.3896 -65708.6447 309.4532 -65483.7671 -65500.1669 309.5091 112.1430 106.6361 457662.1586 -18.5722 -18.7021 PRESSURE: 508300 97.7845 -41.5153 125.953 -41.5153 -197.975 -37.1718 125.953 -37.1718 185.611 GPRESSURE: 508300 118.092 106.708 148.932 2.99421 -76.8583 -35.0279 39.2583 -108.629 141.671 PRESSAVG: 508300 66.859 12.5395 29.3595 12.5395 41.5175 37.9185 29.3595 37.9185 -32.1767 GPRESSAVG: 508300 63.0054 7.72422 37.123 17.8034 46.0818 45.8122 51.0726 48.669 -28.8603 ENERGY: 508300 2881.5965 12332.0121 6520.7203 263.4532 -121264.0981 1420.3466 0.0000 0.0000 31910.5510 -65935.4183 310.7402 -65715.6491 -65708.8659 309.4127 28.4734 60.9682 457650.2453 25.4000 26.7423 PRESSURE: 508350 395.176 357.241 88.5254 357.241 -175.544 -88.7194 88.5254 -88.7194 363.901 GPRESSURE: 508350 313.482 390.687 -28.4816 371.699 -67.7833 -81.9035 -47.3699 -144.155 410.142 PRESSAVG: 508350 15.4775 76.5235 60.778 76.5235 -48.4131 -15.1907 60.778 -15.1907 43.4413 GPRESSAVG: 508350 22.1957 83.3915 53.5678 69.9529 -52.4962 -8.06114 49.3494 -26.9847 47.0144 ENERGY: 508350 2928.2513 12358.4958 6515.3347 268.1218 -121235.6186 1586.4008 0.0000 0.0000 31777.2280 -65801.7862 309.4419 -65578.6832 -65585.3278 309.4506 194.5114 218.6135 457365.0072 3.5019 5.5713 PRESSURE: 508400 -170.513 -144.846 -359.017 -144.846 530.456 -160.175 -359.017 -160.175 469.891 GPRESSURE: 508400 -223.337 -62.3012 -171.855 -54.8108 562.693 -147.818 -418.773 8.98048 475.442 PRESSAVG: 508400 57.5818 30.2875 -76.2415 30.2875 41.3212 -132.042 -76.2415 -132.042 23.357 GPRESSAVG: 508400 52.1905 26.4355 -83.7109 45.1635 48.7635 -142.343 -67.8485 -123.69 12.6792 ENERGY: 508400 2845.3432 12526.8369 6581.9649 277.2352 -121066.6322 1450.8995 0.0000 0.0000 31632.6084 -65751.7441 308.0336 -65532.6421 -65524.3195 308.5900 276.6112 271.5993 458505.5695 40.7533 37.8777 PRESSURE: 508450 -10.8627 133.215 69.3806 133.215 320.148 -134.676 69.3806 -134.676 365.451 GPRESSURE: 508450 64.4489 72.5854 88.0073 -86.3864 252.003 -18.3145 -141.867 -57.689 424.823 PRESSAVG: 508450 -111.572 -90.6737 -24.7127 -90.6737 42.4086 6.53576 -24.7127 6.53576 -55.1216 GPRESSAVG: 508450 -107.623 -90.6361 -21.0429 -95.0716 30.9707 17.9867 -28.2583 -0.484709 -43.5688 ENERGY: 508450 2976.9293 12373.9692 6541.7859 260.1487 -121138.0909 1491.6082 0.0000 0.0000 31839.9832 -65653.6665 310.0530 -65429.8032 -65439.1905 309.2881 224.9120 247.0918 458984.8103 -41.4283 -40.0738 PRESSURE: 508500 -480.938 -38.4783 -406.543 -38.4783 74.2304 -31.7655 -406.543 -31.7655 -245.233 GPRESSURE: 508500 -433.897 -13.8455 -307.214 -45.4122 10.7282 63.7691 -427.821 31.3895 -238.339 PRESSAVG: 508500 -37.4457 15.2231 -46.7292 15.2231 -0.288839 3.8262 -46.7292 3.8262 66.9826 GPRESSAVG: 508500 -29.5949 1.78655 -40.2061 11.1769 2.69414 -6.15977 -50.7368 4.90384 56.9229 TIMING: 508500 CPU: 184.914, 0.0283923/step Wall: 184.914, 0.0283923/step, 1.92042 hours remaining, 81436 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: 508500 2941.9556 12445.1899 6551.8123 269.4840 -120993.6818 1337.6823 0.0000 0.0000 31827.0767 -65620.4810 309.9273 -65398.5610 -65398.3327 308.7564 -217.3135 -220.5027 458729.3148 9.7493 10.0074 PRESSURE: 508550 95.2468 -242.937 -59.2049 -242.937 150.246 93.3027 -59.2049 93.3027 287.284 GPRESSURE: 508550 89.4225 -90.006 17.2995 -102.635 211.374 155.261 59.707 99.9612 327.132 PRESSAVG: 508550 -4.40369 -3.83516 -87.397 -3.83516 -50.3425 25.8454 -87.397 25.8454 -80.545 GPRESSAVG: 508550 -4.10221 7.96443 -82.1871 0.255236 -46.2621 27.8852 -87.0814 33.4256 -87.1119 ENERGY: 508550 2876.0018 12482.1516 6469.6268 258.3661 -120993.4834 1555.4258 0.0000 0.0000 31844.9074 -65507.0040 310.1009 -65280.9132 -65293.3209 310.4845 177.5923 209.3095 459377.6609 -45.0971 -45.8254 PRESSURE: 508600 -76.0258 191.676 220.606 191.676 -459.44 164.383 220.606 164.383 -137.037 GPRESSURE: 508600 -45.7828 106.487 6.40111 35.2555 -487.81 104.516 163.771 18.645 -66.8549 PRESSAVG: 508600 -17.4926 -4.54363 -14.9562 -4.54363 -88.4595 75.9864 -14.9562 75.9864 -40.3451 GPRESSAVG: 508600 -23.1554 -3.66974 -14.3398 -5.46722 -88.5828 64.1439 -15.8072 72.2624 -43.3059 ENERGY: 508600 2867.6562 12418.7194 6479.3878 266.3544 -120676.1172 1383.3397 0.0000 0.0000 31817.0053 -65443.6544 309.8292 -65220.5851 -65220.9978 310.0822 -224.1675 -200.1493 461094.1973 -48.7657 -51.6814 PRESSURE: 508650 5.05286 194.821 -40.0724 194.821 63.7103 -11.0307 -40.0724 -11.0307 -0.643903 GPRESSURE: 508650 -35.4414 0.144786 -3.15932 174.312 55.4766 -33.5921 -73.1019 28.3518 50.8847 PRESSAVG: 508650 -12.698 -35.9114 10.2909 -35.9114 -31.2452 -38.1219 10.2909 -38.1219 13.1079 GPRESSAVG: 508650 -7.43296 -52.9456 4.12381 -38.5952 -41.9924 -33.06 2.9581 -42.3089 21.5287 ENERGY: 508650 2895.1704 12518.8931 6476.2417 278.6038 -120867.5485 1532.1914 0.0000 0.0000 31685.1665 -65481.2817 308.5454 -65256.8174 -65264.2078 310.1159 22.7064 23.6400 461327.2731 -10.2784 -9.2989 PRESSURE: 508700 360.09 85.5066 -89.2867 85.5066 435.808 -96.1273 -89.2867 -96.1273 508.971 GPRESSURE: 508700 367.158 83.1549 -40.6948 90.8182 475.644 -96.8141 -137.306 85.0544 460.879 PRESSAVG: 508700 68.2043 -17.2861 -20.898 -17.2861 60.7311 12.7456 -20.898 12.7456 -23.8573 GPRESSAVG: 508700 66.9558 -10.6294 -25.5977 -18.5364 66.606 12.4345 -17.0392 14.4044 -25.6159 ENERGY: 508700 2888.2112 12525.7401 6512.6666 264.0607 -120882.2880 1608.5723 0.0000 0.0000 31716.5157 -65366.5214 308.8507 -65143.0122 -65148.0604 310.0825 434.9565 434.5602 460758.6737 35.0260 35.9820 PRESSURE: 508750 -209.382 -170.504 244.698 -170.504 35.9375 -221.343 244.698 -221.343 -877.44 GPRESSURE: 508750 -56.0965 -145.655 250.418 -206.682 -38.1679 -267.655 115.27 -287.177 -848.581 PRESSAVG: 508750 -14.988 43.6994 53.6982 43.6994 -18.2022 -134.556 53.6982 -134.556 16.5468 GPRESSAVG: 508750 -6.22265 50.5531 65.5417 44.4479 -23.0677 -142.261 64.3736 -124.58 13.0877 ENERGY: 508750 2930.6027 12487.2617 6529.7169 271.1521 -120990.9141 1374.4019 0.0000 0.0000 31995.9199 -65401.8590 311.5715 -65181.8442 -65169.4322 310.7357 -350.2947 -314.2818 460856.6321 -5.5478 -5.4009 PRESSURE: 508800 -355.1 191.027 187.059 191.027 440.258 -111.545 187.059 -111.545 -409.89 GPRESSURE: 508800 -289.473 104.604 32.3312 77.2292 425.5 -189.556 164.946 -184.822 -414.775 PRESSAVG: 508800 18.5554 18.1142 -79.0658 18.1142 61.5946 -32.8667 -79.0658 -32.8667 -35.9695 GPRESSAVG: 508800 19.755 -1.42395 -88.2422 9.39025 60.6913 -32.7066 -73.021 -37.1111 -33.4123 ENERGY: 508800 2906.8492 12592.0341 6511.1374 258.1257 -120766.0670 1435.3275 0.0000 0.0000 31644.9393 -65417.6538 308.1537 -65197.8032 -65188.5248 309.3691 -108.2441 -92.9159 460230.1441 14.7268 15.6780 PRESSURE: 508850 -635.43 -177.541 -126.683 -177.541 -373.105 1.73988 -126.683 1.73988 -78.841 GPRESSURE: 508850 -578.336 -63.4184 -145.945 -160.059 -273.575 25.8607 -81.9948 42.4428 -196.057 PRESSAVG: 508850 -12.854 -28.7858 -90.561 -28.7858 58.7092 -81.2433 -90.561 -81.2433 -17.9819 GPRESSAVG: 508850 -18.6371 -17.4398 -79.9145 -22.7414 62.2679 -76.7072 -108.031 -83.5774 -12.4072 ENERGY: 508850 2862.4894 12477.8661 6498.6089 258.8647 -120459.7946 1061.1139 0.0000 0.0000 31944.3626 -65356.4890 311.0694 -65136.6588 -65128.6204 309.8891 -362.4587 -349.3230 459519.9392 9.2911 10.4079 PRESSURE: 508900 -19.1491 109.154 -45.9138 109.154 156.93 264.769 -45.9138 264.769 128.14 GPRESSURE: 508900 102.406 141.261 -22.0456 189.596 165.836 271.969 47.6452 195.714 39.0227 PRESSAVG: 508900 52.0078 80.9609 55.6159 80.9609 -57.4084 5.13174 55.6159 5.13174 14.0041 GPRESSAVG: 508900 48.8828 81.1404 49.0443 77.7291 -58.433 2.83351 68.2033 2.69614 9.24522 ENERGY: 508900 2876.0160 12347.1172 6501.4988 260.8594 -121063.5114 1593.2414 0.0000 0.0000 32116.5461 -65368.2325 312.7461 -65146.9805 -65139.6548 310.7380 88.6402 102.4219 458912.6021 2.8678 -0.1017 PRESSURE: 508950 -163.401 -127.051 -468.089 -127.051 385.25 571.89 -468.089 571.89 -148.604 GPRESSURE: 508950 -191.816 -79.3029 -533.642 -164.081 416.64 498.158 -351.026 562.187 -108.249 PRESSAVG: 508950 9.24044 65.3008 51.658 65.3008 16.0257 -5.16091 51.658 -5.16091 9.41429 GPRESSAVG: 508950 4.09117 64.3845 49.6316 59.3652 21.2999 6.16454 46.7214 -2.53437 9.51372 ENERGY: 508950 2925.3073 12541.2585 6529.7091 262.1195 -120884.3396 1430.1921 0.0000 0.0000 31881.1711 -65314.5819 310.4541 -65090.7197 -65093.4370 311.1932 24.4152 38.8582 459143.6173 11.5601 11.6349 WRITING COORDINATES TO DCD FILE AT STEP 509000 WRITING COORDINATES TO RESTART FILE AT STEP 509000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 509000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 509000 147.318 -117.935 -145.208 -117.935 -86.8753 -139.181 -145.208 -139.181 -682.31 GPRESSURE: 509000 115.636 -116.702 -75.9593 -188.707 -38.5088 -67.1057 -333.621 -220.495 -717.395 PRESSAVG: 509000 -2.98618 98.5246 127.261 98.5246 1.47362 -10.5919 127.261 -10.5919 29.9312 GPRESSAVG: 509000 -7.24283 100.607 126.293 88.4658 5.53948 -13.9234 118.565 -10.7211 24.9612 TIMING: 509000 CPU: 198.983, 0.0281381/step Wall: 198.983, 0.0281381/step, 1.89932 hours remaining, 81538 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: 509000 2885.5999 12403.1683 6514.0931 265.0049 -121085.7394 1539.3708 0.0000 0.0000 32000.8559 -65477.6466 311.6195 -65255.4346 -65248.4858 310.2344 -207.2891 -213.4224 459614.1301 9.4729 7.7526 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 509000 PRESSURE: 509050 -346.336 -353.519 0.320415 -353.519 115.025 186.857 0.320415 186.857 -54.4487 GPRESSURE: 509050 -288.573 -302.366 -35.3222 -165.29 102.618 147.324 32.3437 121.475 19.2198 PRESSAVG: 509050 -14.2216 16.5847 -3.29208 16.5847 2.23599 90.8969 -3.29208 90.8969 3.61409 GPRESSAVG: 509050 -12.0129 8.58777 -3.04532 23.734 -2.47693 99.01 11.4801 89.0653 7.16082 ENERGY: 509050 2892.7111 12402.9525 6562.7959 271.8121 -120783.3384 1373.1173 0.0000 0.0000 31774.3886 -65505.5609 309.4142 -65279.5125 -65288.3822 309.4908 -95.2532 -55.5785 460794.9717 -2.7905 -2.4430 PRESSURE: 509100 198.171 -76.9434 126.381 -76.9434 53.7009 50.357 126.381 50.357 -473.073 GPRESSURE: 509100 154.644 -22.7235 158.212 -301.382 33.3211 7.73861 -55.8708 10.8644 -269.553 PRESSAVG: 509100 13.2552 -3.41144 48.2159 -3.41144 12.4326 118.325 48.2159 118.325 44.0799 GPRESSAVG: 509100 20.5584 2.57706 46.1612 -3.31597 4.48035 115.515 36.394 127.465 46.681 ENERGY: 509100 2898.5329 12435.0049 6555.0860 233.0911 -121017.0540 1487.2929 0.0000 0.0000 31758.7075 -65649.3388 309.2615 -65429.0412 -65417.9271 308.5872 -73.7338 -27.1961 459863.4960 23.2559 23.9066 PRESSURE: 509150 401.789 -96.2626 33.723 -96.2626 -151.197 -112.711 33.723 -112.711 -19.1594 GPRESSURE: 509150 296.384 -123.435 52.0885 -133.601 -78.9714 -51.8604 59.4325 -132.201 30.0094 PRESSAVG: 509150 58.5081 -8.65876 43.8369 -8.65876 -73.0876 -49.3672 43.8369 -49.3672 55.361 GPRESSAVG: 509150 50.0393 -22.0786 48.2158 -5.80408 -66.1165 -50.6995 51.2921 -54.9969 58.9558 ENERGY: 509150 2891.1055 12474.0432 6528.9866 260.0030 -121211.8390 1641.9073 0.0000 0.0000 31710.3861 -65705.4073 308.7910 -65481.7943 -65487.8460 308.0167 77.1442 82.4739 459392.6727 13.5939 14.2929 PRESSURE: 509200 14.9345 160.738 -156.613 160.738 -90.0651 133.064 -156.613 133.064 168.874 GPRESSURE: 509200 148.063 165.847 -147.06 21.8878 -58.0887 120.116 -66.449 166.86 89.6126 PRESSAVG: 509200 50.2749 14.0272 25.1687 14.0272 67.9839 -100.365 25.1687 -100.365 7.70744 GPRESSAVG: 509200 62.1459 25.0211 23.7917 11.6231 60.8451 -109.445 32.0072 -99.9336 0.292812 ENERGY: 509200 2908.9531 12402.2718 6474.1280 260.7161 -120801.0967 1403.2668 0.0000 0.0000 31731.7328 -65620.0281 308.9989 -65399.6758 -65396.1425 309.2891 31.2477 59.8623 459274.9637 41.9887 41.0946 PRESSURE: 509250 -323.389 40.4783 226.06 40.4783 -141.149 -425.897 226.06 -425.897 -499.93 GPRESSURE: 509250 -179.089 100.583 183.829 -103.607 -219.582 -244.775 357.676 -365.038 -432.648 PRESSAVG: 509250 -75.0007 119.226 54.5508 119.226 -21.3351 -32.3886 54.5508 -32.3886 11.0016 GPRESSAVG: 509250 -78.5169 127.324 51.4943 111.621 -17.7335 -36.2106 53.5931 -22.7512 14.6188 ENERGY: 509250 2947.3274 12461.7862 6475.8001 255.1570 -120511.6665 1287.5123 0.0000 0.0000 31668.8088 -65415.2747 308.3861 -65190.6908 -65202.8593 309.2232 -321.4892 -277.1064 460930.7926 -28.4448 -27.2105 PRESSURE: 509300 32.3492 -323.103 -97.2891 -323.103 -476.943 -229.482 -97.2891 -229.482 -183.601 GPRESSURE: 509300 98.3494 -302.673 -168.75 -365.013 -498.15 -244.399 -51.4994 -138.589 -170.294 PRESSAVG: 509300 30.4045 30.961 92.496 30.961 -26.4399 -39.2316 92.496 -39.2316 -76.288 GPRESSAVG: 509300 34.3167 33.062 87.348 36.9058 -37.6419 -38.7577 87.1126 -33.9114 -63.4833 ENERGY: 509300 2869.8724 12373.9800 6527.7644 269.9364 -121099.8726 1554.6715 0.0000 0.0000 32024.2709 -65479.3770 311.8476 -65260.4889 -65250.0597 309.3540 -209.3986 -190.0315 460650.4467 -24.1078 -22.2695 PRESSURE: 509350 -60.6371 18.2906 -78.3478 18.2906 -163.978 -211.397 -78.3478 -211.397 233.954 GPRESSURE: 509350 -116.735 -132.033 -12.9016 72.0767 -74.1982 -133.294 -74.5909 -234.812 238.42 PRESSAVG: 509350 127.045 -31.0109 2.46719 -31.0109 27.4765 -48.8529 2.46719 -48.8529 -31.4685 GPRESSAVG: 509350 123.89 -40.3932 14.4205 -27.0968 40.3667 -47.4634 0.372658 -52.3343 -41.9937 ENERGY: 509350 2808.5764 12480.3204 6530.9708 258.2202 -121007.9585 1746.0658 0.0000 0.0000 31777.4759 -65406.3290 309.4443 -65185.2273 -65183.3968 310.1096 3.1127 15.8290 461209.6792 41.0177 40.7544 PRESSURE: 509400 -474.798 234.738 -318.728 234.738 285.548 -136.571 -318.728 -136.571 -139.004 GPRESSURE: 509400 -379.034 153.684 -373.53 98.1064 171.918 -67.6812 -122.217 -74.7663 -56.7166 PRESSAVG: 509400 -40.1055 106.252 13.2361 106.252 20.8682 39.3961 13.2361 39.3961 -16.864 GPRESSAVG: 509400 -38.1755 110.069 1.85131 110.468 15.1441 48.6048 21.4607 40.7599 -14.6854 ENERGY: 509400 2855.9787 12484.6323 6573.6654 261.1562 -120879.7567 1608.3120 0.0000 0.0000 31730.3598 -65365.6524 308.9855 -65144.3215 -65143.0132 310.1425 -109.4182 -87.9442 460737.7781 -12.0337 -12.5723 PRESSURE: 509450 344.9 65.7496 -97.586 65.7496 18.2678 -90.6364 -97.586 -90.6364 -113.265 GPRESSURE: 509450 365.695 128.306 -165.899 -23.3212 75.4414 -72.0794 -124.898 -137.474 -162.776 PRESSAVG: 509450 -31.1382 40.8964 -12.4359 40.8964 -64.7985 -143.044 -12.4359 -143.044 67.3992 GPRESSAVG: 509450 -31.1529 34.8295 -7.92589 42.6353 -65.6871 -146.03 -16.5715 -145.694 65.906 ENERGY: 509450 2918.9121 12481.6694 6544.2091 277.9484 -120981.9758 1592.5944 0.0000 0.0000 31817.0878 -65349.5546 309.8300 -65128.3213 -65127.0900 309.4840 83.3009 92.7867 461401.8690 -9.5125 -10.3113 PRESSURE: 509500 -88.9598 -122.21 -259.36 -122.21 -304.104 68.8557 -259.36 68.8557 50.4593 GPRESSURE: 509500 -142.481 -52.1889 -237.657 -155.818 -288.164 32.9509 -217.407 76.4437 199.096 PRESSAVG: 509500 2.20967 7.51129 -139.361 7.51129 -52.4266 57.5864 -139.361 57.5864 -39.5273 GPRESSAVG: 509500 -3.89271 9.27858 -130.704 7.21211 -46.8144 58.882 -136.645 63.4061 -40.0523 TIMING: 509500 CPU: 212.891, 0.0278147/step Wall: 212.891, 0.0278148/step, 1.87363 hours remaining, 81422 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: 509500 2936.2697 12347.8583 6519.4547 258.1401 -121116.1919 1651.5206 0.0000 0.0000 31898.8828 -65504.0657 310.6265 -65286.7829 -65271.1538 309.6336 -114.2016 -77.1831 461324.4333 -29.9147 -30.2531 PRESSURE: 509550 79.6869 51.4174 -30.501 51.4174 31.2911 142.791 -30.501 142.791 515.794 GPRESSURE: 509550 159.028 99.0035 -72.1735 150.975 23.2607 104.907 -238.568 -45.649 478.784 PRESSAVG: 509550 40.0158 -50.6146 -76.957 -50.6146 -0.017163 -41.5064 -76.957 -41.5064 61.2758 GPRESSAVG: 509550 38.7964 -50.1041 -94.6212 -46.2713 -2.37716 -40.1956 -75.0114 -54.9346 60.5459 ENERGY: 509550 2839.7347 12467.7752 6538.5617 279.3679 -120837.2037 1513.5873 0.0000 0.0000 31756.1522 -65442.0248 309.2367 -65221.3270 -65224.4257 309.7630 208.9241 220.3575 461501.0615 33.7582 32.3217 PRESSURE: 509600 -148.908 -23.1423 239.573 -23.1423 163.337 156.531 239.573 156.531 527.05 GPRESSURE: 509600 -16.5186 -13.8742 220.886 -95.3849 154.728 212.163 188.143 257.019 571.782 PRESSAVG: 509600 46.2318 186.646 31.3069 186.646 65.5185 -74.8047 31.3069 -74.8047 -11.0384 GPRESSAVG: 509600 49.1137 183.619 37.9411 180.518 62.643 -86.3814 22.5913 -50.5971 -11.8786 ENERGY: 509600 2887.2505 12341.5684 6555.2227 279.5265 -120844.6752 1616.2379 0.0000 0.0000 31722.6103 -65442.2589 308.9100 -65222.8760 -65222.1821 309.0402 180.4928 236.6636 461254.4637 33.5707 33.2927 PRESSURE: 509650 -269.533 -675.237 -485.95 -675.237 -60.1312 -262.711 -485.95 -262.711 -60.7645 GPRESSURE: 509650 -337.353 -617.428 -366.481 -535.129 76.214 -114.739 -471.119 -296.924 -55.2309 PRESSAVG: 509650 16.6035 -37.9137 82.584 -37.9137 2.94881 12.8676 82.584 12.8676 45.6168 GPRESSAVG: 509650 13.7117 -34.4153 87.5824 -32.3388 0.674258 22.2081 85.7948 12.6952 50.1525 ENERGY: 509650 2956.5490 12422.2546 6468.0789 245.0053 -120965.1897 1607.6924 0.0000 0.0000 31717.5174 -65548.0921 308.8604 -65323.8408 -65336.7798 308.9614 -130.1429 -105.4568 461617.5465 21.7230 21.5128 PRESSURE: 509700 -73.8011 147.272 -343.866 147.272 62.3324 68.5171 -343.866 68.5171 -295.175 GPRESSURE: 509700 -92.9876 165.901 -338.517 96.5548 86.0311 -4.01903 -333.856 -24.9437 -233.681 PRESSAVG: 509700 26.0452 39.9577 -187.435 39.9577 -25.1328 -119.563 -187.435 -119.563 -5.34938 GPRESSAVG: 509700 29.4191 39.394 -194.489 34.6797 -27.1571 -119.944 -179.073 -121.338 -5.99499 ENERGY: 509700 2834.3866 12403.8417 6535.1049 257.4585 -120917.6787 1421.8223 0.0000 0.0000 31784.7916 -65680.2732 309.5155 -65461.4351 -65453.5466 308.4341 -102.2147 -80.2126 460563.6952 -1.4790 -1.2443 PRESSURE: 509750 -64.6767 52.6181 -80.8488 52.6181 -500.104 187.322 -80.8488 187.322 477.913 GPRESSURE: 509750 -60.5497 -37.9519 -125.868 86.9189 -528.566 141.753 49.6597 291.974 486.287 PRESSAVG: 509750 -17.092 -76.2635 -125.801 -76.2635 -4.16521 43.2857 -125.801 43.2857 163.235 GPRESSAVG: 509750 -20.5967 -76.1947 -133.611 -82.7545 0.449444 36.4769 -123.925 39.2301 157.646 ENERGY: 509750 2911.7413 12348.2648 6527.0449 271.5887 -121145.3955 1723.7783 0.0000 0.0000 31630.6903 -65732.2873 308.0149 -65508.0212 -65519.6008 308.6877 -28.9562 -34.2763 460531.9932 47.3258 45.8328 PRESSURE: 509800 -145.43 -185.831 -141.339 -185.831 -281.419 59.1917 -141.339 59.1917 190.48 GPRESSURE: 509800 -84.7804 -189.42 -61.515 -117.248 -179.187 2.4609 -34.4493 -25.5065 113.648 PRESSAVG: 509800 -0.560984 0.0599679 -1.11467 0.0599679 -27.32 -121.801 -1.11467 -121.801 -89.1664 GPRESSAVG: 509800 -0.647877 -3.34074 8.65025 7.57654 -29.3107 -118.723 7.06243 -123.908 -84.7443 ENERGY: 509800 2858.0292 12384.0330 6487.2250 252.0822 -120866.5417 1557.8654 0.0000 0.0000 31664.7297 -65662.5772 308.3464 -65443.0162 -65440.3145 308.6616 -78.7897 -50.1066 460909.2675 -39.0158 -38.2343 PRESSURE: 509850 357.744 -36.8664 -8.07702 -36.8664 -21.5327 -191.314 -8.07702 -191.314 240.406 GPRESSURE: 509850 419.23 -171.155 -120.674 -17.5825 -53.6042 -229.056 -71.691 -190.344 230.464 PRESSAVG: 509850 26.9466 -144.145 -22.1831 -144.145 -57.5314 42.2473 -22.1831 42.2473 71.5252 GPRESSAVG: 509850 27.5414 -136.763 -25.8601 -144.441 -53.1207 39.5129 -25.662 36.5392 63.7735 ENERGY: 509850 2797.1707 12365.8007 6579.4037 236.6971 -120652.9104 1370.1907 0.0000 0.0000 31674.4468 -65629.2007 308.4410 -65409.7319 -65406.3275 308.5970 192.2059 198.6966 460807.5674 13.6468 12.7314 PRESSURE: 509900 332.624 -30.0802 81.055 -30.0802 319.935 -32.2208 81.055 -32.2208 -81.1161 GPRESSURE: 509900 346.573 62.907 1.66521 -137.559 262.078 39.3301 146.943 -135.072 11.1658 PRESSAVG: 509900 -96.2112 -3.89181 -105.251 -3.89181 -50.9968 -39.88 -105.251 -39.88 -43.8738 GPRESSAVG: 509900 -103.121 -5.26541 -103.796 -9.19758 -54.6603 -31.6758 -101.862 -37.6379 -38.615 ENERGY: 509900 2855.7487 12273.2292 6505.6954 266.2685 -120899.5114 1399.9818 0.0000 0.0000 31877.6033 -65720.9845 310.4193 -65501.4945 -65499.4036 309.2692 190.4810 206.6057 459644.1280 -63.6939 -65.4656 PRESSURE: 509950 -23.0736 142.126 174.925 142.126 -74.1091 -41.2178 174.925 -41.2178 -540.483 GPRESSURE: 509950 11.7917 108.158 95.7746 45.4942 -82.3817 -34.5746 250.012 -122.742 -480.612 PRESSAVG: 509950 66.2091 83.7339 23.5408 83.7339 24.0968 28.5455 23.5408 28.5455 -27.7126 GPRESSAVG: 509950 69.204 76.15 37.2816 79.5431 12.8119 28.881 22.7623 26.7141 -14.9159 ENERGY: 509950 2866.6627 12334.8266 6563.2026 266.3915 -120929.3585 1395.2527 0.0000 0.0000 31801.3514 -65701.6710 309.6768 -65481.9025 -65483.3541 308.1153 -212.5553 -183.7341 460627.3178 20.8644 22.3667 WRITING COORDINATES TO DCD FILE AT STEP 510000 WRITING COORDINATES TO RESTART FILE AT STEP 510000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 510000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 510000 -357.462 -343.936 264.054 -343.936 -301.392 -141.517 264.054 -141.517 176.98 GPRESSURE: 510000 -375.57 -286.067 67.0487 -280.542 -228.356 -116.066 276.324 -70.3905 159.909 PRESSAVG: 510000 -20.9099 -35.104 -26.1181 -35.104 -23.5632 -31.8245 -26.1181 -31.8245 -41.5142 GPRESSAVG: 510000 -24.0395 -37.4123 -33.8927 -32.006 -7.48918 -35.9751 -25.7884 -25.628 -49.4199 TIMING: 510000 CPU: 226.873, 0.027964/step Wall: 226.873, 0.027964/step, 1.8798 hours remaining, 81536 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: 510000 2830.9333 12342.8782 6547.9007 270.1026 -120591.2047 1333.2870 0.0000 0.0000 31703.1563 -65562.9465 308.7206 -65344.3768 -65343.0511 308.4735 -160.6248 -148.0057 460603.8557 -28.6624 -26.9829 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 510000 PRESSURE: 510050 -142.305 55.4856 -18.9598 55.4856 41.167 68.4001 -18.9598 68.4001 -169.224 GPRESSURE: 510050 -13.1601 166.124 -126.32 49.9723 40.2133 72.3879 -79.7959 71.1697 -169.25 PRESSAVG: 510050 3.52819 -7.25135 -37.9212 -7.25135 -38.0838 -64.0199 -37.9212 -64.0199 38.0324 GPRESSAVG: 510050 1.68953 7.83616 -43.6511 2.07797 -44.0582 -68.634 -34.2668 -68.5501 49.8286 ENERGY: 510050 2856.6380 12370.1110 6538.1135 254.9693 -120968.5931 1678.9875 0.0000 0.0000 31837.9438 -65431.8300 310.0331 -65212.8465 -65211.8996 309.4213 -90.1205 -47.3988 460590.8646 1.1589 2.4866 PRESSURE: 510100 -62.9674 122.583 278.696 122.583 -379.845 159.002 278.696 159.002 -88.2897 GPRESSURE: 510100 -143.913 209.873 274.576 126.967 -308.966 191.46 104.402 41.3078 -37.6046 PRESSAVG: 510100 24.0824 75.7205 32.2899 75.7205 -37.0051 35.081 32.2899 35.081 -16.3765 GPRESSAVG: 510100 26.8145 73.6748 31.1109 79.106 -40.2547 39.3906 24.5257 22.2219 -19.8086 ENERGY: 510100 2867.4673 12490.4524 6618.1657 265.0555 -120760.9795 1381.7152 0.0000 0.0000 31554.9202 -65583.2032 307.2771 -65359.3973 -65372.1621 309.9014 -177.0340 -163.4945 459848.5772 -9.7664 -11.0829 PRESSURE: 510150 250.096 25.8595 75.9392 25.8595 22.718 68.2066 75.9392 68.2066 458.762 GPRESSURE: 510150 243.82 82.2505 130.054 -78.1204 44.7116 27.7064 80.6256 113.511 452.051 PRESSAVG: 510150 18.4967 -41.2214 44.8645 -41.2214 38.1916 -82.2795 44.8645 -82.2795 -86.3576 GPRESSAVG: 510150 19.3559 -36.7832 51.5118 -42.4516 36.9713 -80.3062 44.3846 -79.3007 -85.297 ENERGY: 510150 2925.5776 12499.2955 6537.6853 270.6443 -121120.2592 1461.0060 0.0000 0.0000 31950.5920 -65475.4586 311.1301 -65252.7352 -65263.8711 310.1300 243.8587 246.8608 459083.1615 -9.8898 -9.6566 PRESSURE: 510200 206.522 -15.5326 125.989 -15.5326 -429.639 -0.623126 125.989 -0.623126 -180.114 GPRESSURE: 510200 268.928 -73.7055 42.0395 82.4779 -381.973 53.3401 49.1368 13.1678 -154.298 PRESSAVG: 510200 5.98514 56.7697 71.1325 56.7697 -33.6097 -42.9511 71.1325 -42.9511 18.9744 GPRESSAVG: 510200 6.15863 45.927 77.5612 58.673 -32.6244 -42.1889 66.1184 -30.0723 17.7009 ENERGY: 510200 2894.1232 12389.9647 6545.7766 249.1198 -120744.7985 1476.2797 0.0000 0.0000 31683.6285 -65505.9062 308.5304 -65287.3871 -65279.6097 310.1841 -134.4104 -89.1143 459380.6226 -2.8834 -2.9216 PRESSURE: 510250 -181.84 -143.937 152.572 -143.937 -26.8649 127.994 152.572 127.994 -392.266 GPRESSURE: 510250 -66.6877 -229.49 21.8717 55.8394 32.7768 45.0015 213.445 37.996 -467.099 PRESSAVG: 510250 -28.6543 -36.9767 146.191 -36.9767 -20.7048 -8.46348 146.191 -8.46348 -69.9614 GPRESSAVG: 510250 -24.8688 -38.7154 139.785 -32.2371 -21.2559 -8.56398 147.889 -8.07552 -72.842 ENERGY: 510250 2920.7838 12311.8535 6489.7457 246.1733 -120617.6716 1320.2669 0.0000 0.0000 31962.3732 -65366.4753 311.2448 -65145.7353 -65146.1145 309.6577 -200.3238 -167.0033 459615.1917 -39.7735 -39.6555 PRESSURE: 510300 -2.78287 11.5493 232.642 11.5493 382.217 -454.456 232.642 -454.456 -416.453 GPRESSURE: 510300 -103.163 20.8919 167.77 -39.0246 439.544 -386.765 365.491 -279.548 -339.407 PRESSAVG: 510300 40.2999 -10.1016 78.5061 -10.1016 36.5237 115.64 78.5061 115.64 -62.4502 GPRESSAVG: 510300 34.6625 -13.4458 85.3883 -18.0945 41.0751 118.993 85.9178 113.721 -60.5765 ENERGY: 510300 2882.5908 12378.9598 6529.2601 245.5109 -120833.3158 1504.4984 0.0000 0.0000 31975.5373 -65316.9585 311.3730 -65098.9580 -65086.2944 310.9463 -12.3398 -1.0086 459299.6494 4.7912 5.0537 PRESSURE: 510350 -108.363 -157.469 -45.2475 -157.469 -220.959 40.4691 -45.2475 40.4691 -232.248 GPRESSURE: 510350 -104.179 33.7102 -36.8576 -92.7804 -190.639 94.6547 11.9918 36.8 -154.561 PRESSAVG: 510350 19.745 -90.7173 122.586 -90.7173 20.3018 -89.3222 122.586 -89.3222 -86.836 GPRESSAVG: 510350 13.3536 -72.7916 126.513 -101.8 23.1366 -82.4631 122.992 -91.055 -86.2998 ENERGY: 510350 2825.1938 12395.1757 6577.1076 268.2636 -120451.3383 1244.0689 0.0000 0.0000 31829.5255 -65312.0033 309.9512 -65092.2606 -65085.5344 310.0221 -187.1898 -149.7928 459469.7885 -15.5964 -16.6032 LDB: TIME 244.271 LOAD: AVG 2.56222 MAX 2.70232 PROXIES: TOTAL 426 MAXPE 7 MAXPATCH 8 None 0.654146 LDB: TIME 244.273 LOAD: AVG 2.56222 MAX 2.613 PROXIES: TOTAL 446 MAXPE 9 MAXPATCH 9 Refine 0.654146 PRESSURE: 510400 25.5752 -269.574 78.3137 -269.574 107.106 -220.967 78.3137 -220.967 230.209 GPRESSURE: 510400 28.9682 -310.73 88.4751 -446.356 168.251 -80.7711 53.6545 -25.4151 228.871 PRESSAVG: 510400 -98.4808 -133.532 -3.85897 -133.532 10.1222 11.9503 -3.85897 11.9503 -24.1307 GPRESSAVG: 510400 -100.907 -148.52 0.36848 -117.75 5.0567 2.64211 -5.97154 21.9481 -16.3778 ENERGY: 510400 2879.4879 12238.8190 6540.5443 263.5172 -120322.8966 1177.2244 0.0000 0.0000 32121.0650 -65102.2387 312.7901 -64884.1926 -64873.0264 310.4946 120.9634 142.0303 458994.6194 -37.4964 -37.4093 PRESSURE: 510450 -522.066 -125.941 55.1876 -125.941 -362.544 59.1466 55.1876 59.1466 -445.944 GPRESSURE: 510450 -428.02 -6.43878 -96.9819 -314.704 -346.916 78.403 31.6234 166.833 -463.525 PRESSAVG: 510450 33.8169 50.0431 80.6491 50.0431 54.7448 20.08 80.6491 20.08 83.6578 GPRESSAVG: 510450 39.6031 47.8474 95.7846 31.6365 57.1552 29.4228 88.6541 14.1386 79.1093 ENERGY: 510450 2968.5308 12333.1284 6524.3178 256.4068 -120640.5607 1401.5418 0.0000 0.0000 31988.3292 -65168.3058 311.4976 -64942.3316 -64959.4005 311.3240 -443.5180 -412.8201 459892.7862 57.4065 58.6226 PRESSURE: 510500 161.385 -52.1852 -236.669 -52.1852 -74.4556 -225.059 -236.669 -225.059 179.136 GPRESSURE: 510500 248.3 39.7077 -262.854 -11.0352 29.8475 -248.954 -316.219 -203.611 60.0277 PRESSAVG: 510500 -15.6891 -205.772 22.9694 -205.772 -19.6264 -61.2677 22.9694 -61.2677 -67.7791 GPRESSAVG: 510500 -16.2671 -196.176 15.1528 -196.145 -21.7176 -64.8152 17.5267 -63.6397 -63.9868 TIMING: 510500 CPU: 240.953, 0.0281598/step Wall: 240.953, 0.0281598/step, 1.88905 hours remaining, 81436 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: 510500 2831.3301 12412.5315 6580.2861 260.2580 -120554.4989 1343.4036 0.0000 0.0000 31927.6004 -65199.0891 310.9062 -64975.5611 -64982.6314 310.2697 88.6885 112.7251 461624.8638 -34.3649 -33.9905 PRESSURE: 510550 -29.2072 -60.7563 80.2081 -60.7563 -48.9777 -356.034 80.2081 -356.034 -303.203 GPRESSURE: 510550 -45.4091 -90.1172 151.606 -102.41 -101.634 -406.001 -17.471 -317.496 -127.399 PRESSAVG: 510550 19.633 83.0099 19.901 83.0099 -65.2475 -44.5023 19.901 -44.5023 -50.6468 GPRESSAVG: 510550 23.2938 81.7305 18.4209 72.4338 -65.025 -50.1945 9.21711 -41.674 -49.007 ENERGY: 510550 2912.0203 12347.4045 6570.8328 275.3587 -120737.5671 1526.8660 0.0000 0.0000 31996.8243 -65108.2605 311.5803 -64887.7008 -64882.2809 310.7560 -127.1294 -91.4807 459781.6771 -32.0871 -30.2460 PRESSURE: 510600 -401.47 -71.4169 -234.167 -71.4169 251.004 -30.9528 -234.167 -30.9528 357.818 GPRESSURE: 510600 -330.367 -48.1432 -32.239 90.4391 280.722 -78.0479 -263.058 -151.765 403.051 PRESSAVG: 510600 79.5528 -89 -12.3868 -89 -7.45828 -30.8329 -12.3868 -30.8329 -13.4683 GPRESSAVG: 510600 84.1339 -81.6779 -7.08112 -86.0176 -9.55008 -20.2272 -16.9258 -36.7526 -15.159 ENERGY: 510600 2905.2677 12560.3308 6494.6611 253.9317 -120680.7598 1517.1403 0.0000 0.0000 31864.5510 -65084.8772 310.2922 -64863.0625 -64861.7084 311.0276 69.1172 117.8022 458943.7493 19.5421 19.8083 PRESSURE: 510650 -266.33 -47.922 201.331 -47.922 -247.847 -142.585 201.331 -142.585 -12.9845 GPRESSURE: 510650 -190.682 -153.572 283.501 -73.1666 -175.347 -150.497 49.6874 -104.021 -25.522 PRESSAVG: 510650 -21.5881 -88.4536 -134.64 -88.4536 -18.5547 42.3362 -134.64 42.3362 13.4757 GPRESSAVG: 510650 -30.8597 -89.9321 -132.107 -93.4748 -12.7515 45.1475 -132.667 39.4059 20.8394 ENERGY: 510650 2817.9597 12477.0277 6484.6002 252.6582 -120498.6804 1405.5421 0.0000 0.0000 32000.6007 -65060.2919 311.6171 -64836.6744 -64841.6150 311.3014 -175.7204 -130.5170 460858.4137 -8.8890 -7.5906 PRESSURE: 510700 -39.88 63.9822 -166.893 63.9822 56.5884 -193.711 -166.893 -193.711 -539.525 GPRESSURE: 510700 1.32789 33.8688 -131.147 44.4403 109.732 -236.678 -143.378 -142.926 -628.062 PRESSAVG: 510700 61.7186 107.208 -53.3954 107.208 -21.971 -35.7271 -53.3954 -35.7271 39.9289 GPRESSAVG: 510700 62.0972 114.709 -55.0051 105.251 -29.2569 -46.2741 -47.3434 -25.6799 43.2178 ENERGY: 510700 2808.9782 12570.7353 6484.0766 251.6347 -120432.7465 1234.1203 0.0000 0.0000 31898.1629 -65185.0385 310.6195 -64964.0949 -64956.7651 310.9143 -174.2722 -172.3341 459983.1319 26.5588 25.3527 PRESSURE: 510750 -4.45947 83.8688 91.8919 83.8688 -124.309 165.755 91.8919 165.755 261.046 GPRESSURE: 510750 -7.96898 71.8702 73.4104 -17.3691 -24.6867 97.3338 6.18919 34.0762 251.041 PRESSAVG: 510750 47.1378 -17.2454 -137.868 -17.2454 19.1424 -44.4739 -137.868 -44.4739 80.6957 GPRESSAVG: 510750 51.1805 -19.4708 -133.927 -12.6498 27.85 -39.9194 -140.46 -56.6025 73.0252 ENERGY: 510750 2852.9306 12459.8497 6510.3552 253.0448 -120664.5600 1421.4244 0.0000 0.0000 31991.5131 -65175.4423 311.5286 -64956.7488 -64944.2485 311.0221 44.0924 72.7949 459802.3539 48.9920 50.6852 PRESSURE: 510800 197.638 -72.1187 -148.308 -72.1187 28.8003 270.329 -148.308 270.329 190.742 GPRESSURE: 510800 277.273 -152.192 -185.25 -124.709 -54.433 319.521 -165.608 337.075 331.217 PRESSAVG: 510800 -15.7785 -18.3286 -167.101 -18.3286 67.0158 68.0184 -167.101 68.0184 -6.55081 GPRESSAVG: 510800 -17.2986 -17.2944 -165.942 -22.5158 53.8767 68.9571 -164.231 68.2512 2.61619 ENERGY: 510800 2927.9964 12379.8458 6532.0097 269.1418 -120835.4388 1652.5080 0.0000 0.0000 31959.9334 -65114.0037 311.2210 -64892.5469 -64894.6890 311.0493 139.0600 184.6855 458241.6452 14.8955 13.0647 PRESSURE: 510850 319.598 -226.06 204.373 -226.06 -208.937 -297.526 204.373 -297.526 156.863 GPRESSURE: 510850 358.397 -148.695 34.9956 -14.3083 -176.482 -322.773 119.013 -216.735 202.507 PRESSAVG: 510850 48.1216 -104.227 19.9703 -104.227 44.965 86.2971 19.9703 86.2971 43.0066 GPRESSAVG: 510850 50.9903 -105.043 9.37535 -100.672 39.3433 90.3149 25.3489 103.885 46.3874 ENERGY: 510850 2887.8372 12431.9868 6498.1659 276.2205 -120572.5497 1567.0572 0.0000 0.0000 31777.0484 -65134.2336 309.4401 -64913.3950 -64912.6200 310.8080 89.1748 128.1404 459883.0647 45.3644 45.5737 PRESSURE: 510900 28.6587 -2.6817 -77.7547 -2.6817 61.0898 -143.079 -77.7547 -143.079 -23.1504 GPRESSURE: 510900 56.6069 -151.366 -15.4543 -5.1517 22.6394 -270.744 -90.0649 -70.3524 70.0939 PRESSAVG: 510900 33.3975 -51.3584 0.22199 -51.3584 -1.95021 -42.3911 0.221991 -42.3911 -14.1322 GPRESSAVG: 510900 27.5122 -44.737 10.7995 -59.3424 1.32011 -48.5256 -14.1035 -46.4441 -14.0351 ENERGY: 510900 2904.4291 12397.9764 6525.7832 266.4520 -120568.2398 1376.0917 0.0000 0.0000 31808.3949 -65289.1125 309.7454 -65068.2541 -65065.9282 310.8533 22.1994 49.7801 460754.7873 5.7717 4.9324 PRESSURE: 510950 347.546 -48.8875 141.473 -48.8875 86.5644 -241.327 141.473 -241.327 -179.956 GPRESSURE: 510950 384.139 -26.091 281.192 -170.836 119.988 -27.1019 190.712 -225.088 -193.219 PRESSAVG: 510950 -11.7016 -8.10405 51.1029 -8.10405 76.3916 -159.581 51.1029 -159.581 -93.8848 GPRESSAVG: 510950 -12.5682 -19.1364 44.658 -1.15457 80.8064 -162.23 65.2003 -158.68 -86.3464 ENERGY: 510950 2888.5417 12399.4757 6502.9627 252.8566 -120565.3190 1485.9202 0.0000 0.0000 31777.7907 -65257.7715 309.4474 -65036.2908 -65037.1441 309.9103 84.7183 103.6360 460781.8380 -9.7316 -6.0361 WRITING COORDINATES TO DCD FILE AT STEP 511000 WRITING COORDINATES TO RESTART FILE AT STEP 511000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 511000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 511000 154.686 -44.0529 112.828 -44.0529 29.6933 -14.0179 112.828 -14.0179 225.644 GPRESSURE: 511000 219.855 -48.8689 -65.4816 34.7377 65.4784 17.5699 185.093 -6.03688 199.849 PRESSAVG: 511000 10.44 26.5167 98.9528 26.5167 -51.6038 -34.2545 98.9528 -34.2545 -53.9172 GPRESSAVG: 511000 20.2333 26.0381 102.973 30.6448 -52.5126 -21.2836 102.951 -33.8949 -56.7944 TIMING: 511000 CPU: 255.022, 0.0281388/step Wall: 255.022, 0.0281388/step, 1.88373 hours remaining, 81531 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: 511000 2825.0234 12400.0521 6563.8916 273.5497 -120623.6313 1460.5833 0.0000 0.0000 31899.5746 -65200.9568 310.6333 -64979.5237 -64979.0755 309.9661 136.6743 161.7277 460170.3407 -31.6937 -29.6912 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 511000 PRESSURE: 511050 42.3856 70.3194 215.995 70.3194 -19.4764 247.514 215.995 247.514 183.764 GPRESSURE: 511050 57.323 -81.5341 185.043 164.274 61.8867 191.84 120.116 117.874 161.194 PRESSAVG: 511050 -13.8171 -35.3342 10.616 -35.3342 40.7614 -30.6126 10.616 -30.6126 10.1836 GPRESSAVG: 511050 -11.4273 -29.7579 17.7486 -34.1775 40.8236 -30.8548 2.76101 -32.0336 13.0195 ENERGY: 511050 2890.8308 12253.5690 6617.3123 251.9898 -120844.7615 1687.4793 0.0000 0.0000 32018.7465 -65124.8339 311.7938 -64904.2204 -64898.5986 310.8191 68.8910 93.4680 460714.6818 12.3760 14.1386 PRESSURE: 511100 152.795 138.373 166.672 138.373 344.404 -70.8936 166.672 -70.8936 226.52 GPRESSURE: 511100 106.56 20.113 201.294 103.832 364.188 -109.3 242.324 -75.6172 409.506 PRESSAVG: 511100 30.6897 64.1589 6.50291 64.1589 6.71943 42.7284 6.50291 42.7284 -81.1205 GPRESSAVG: 511100 23.817 62.8615 11.4731 54.8617 8.45689 31.8052 10.5442 25.7694 -71.2557 ENERGY: 511100 2873.7030 12377.1139 6618.7258 268.8359 -120790.6199 1540.7876 0.0000 0.0000 31889.6590 -65221.7947 310.5367 -65002.8444 -64989.0759 310.3029 241.2396 293.4177 460336.5070 -14.5705 -12.9940 PRESSURE: 511150 43.6515 -370.088 197.895 -370.088 7.63542 -185.569 197.895 -185.569 347.752 GPRESSURE: 511150 111.082 -356.671 150.686 -379.377 43.1381 -66.2421 305.403 -106.42 289.29 PRESSAVG: 511150 -73.96 27.585 0.81209 27.585 66.1788 -47.4698 0.81209 -47.4698 -97.6833 GPRESSAVG: 511150 -75.2091 3.64755 -3.35251 32.9412 67.8043 -35.5136 2.51699 -35.1419 -103.033 ENERGY: 511150 2863.6802 12375.2522 6557.2644 274.9933 -120902.1344 1584.0055 0.0000 0.0000 31900.3926 -65346.5462 310.6412 -65129.1027 -65115.2301 309.6352 133.0131 147.8367 459756.4862 -35.1548 -36.8127 PRESSURE: 511200 18.3065 -109.459 -232.605 -109.459 -63.1867 -154.783 -232.605 -154.783 14.8638 GPRESSURE: 511200 24.1616 52.8711 -152.444 -159.513 -58.6403 -149.218 -256.602 -241.332 44.988 PRESSAVG: 511200 96.7606 -11.1575 -25.2657 -11.1575 -29.239 -1.43757 -25.2657 -1.43757 -6.52166 GPRESSAVG: 511200 92.5802 1.27888 -29.1443 -22.1819 -19.3088 -6.61317 -21.2919 -8.95493 -12.4452 ENERGY: 511200 2887.3709 12464.4488 6541.0572 256.3902 -120629.9517 1452.6657 0.0000 0.0000 31810.8522 -65217.1666 309.7693 -64997.3076 -64997.6211 310.1575 -10.0055 3.5031 459455.4705 20.3333 20.2754 PRESSURE: 511250 -67.4488 66.813 22.8316 66.813 15.7802 -255.987 22.8316 -255.987 -246.341 GPRESSURE: 511250 -61.9907 104.642 13.5241 79.018 112.087 -209.575 88.3218 -338.33 -289.793 PRESSAVG: 511250 26.1954 -52.3475 67.6738 -52.3475 55.1494 -129.649 67.6738 -129.649 41.2469 GPRESSAVG: 511250 33.8523 -49.178 75.6398 -41.079 46.7974 -134.98 60.8996 -117.788 38.5459 ENERGY: 511250 2890.9094 12468.8339 6579.4765 264.6628 -120995.8774 1576.0673 0.0000 0.0000 32091.3150 -65124.6126 312.5004 -64902.7034 -64906.3123 311.0231 -99.3367 -79.8989 459108.4036 40.8639 39.7319 PRESSURE: 511300 231.63 -175.793 -186.435 -175.793 82.6608 -84.4093 -186.435 -84.4093 161.137 GPRESSURE: 511300 235.741 -203.85 -272.602 -149.957 35.7904 -155.227 -251.773 -51.3645 250.441 PRESSAVG: 511300 -16.0665 18.4965 -26.8947 18.4965 -15.895 1.01708 -26.8947 1.01708 -40.3978 GPRESSAVG: 511300 -17.4628 9.28982 -34.8556 18.314 -17.018 -2.3714 -17.8597 -4.15911 -32.2327 ENERGY: 511300 2827.1795 12542.7787 6486.1766 296.5155 -120349.8831 1244.0514 0.0000 0.0000 31699.6329 -65253.5485 308.6863 -65030.8806 -65034.3688 310.9545 158.4757 173.9907 460855.9028 -24.1197 -22.2379 PRESSURE: 511350 305.494 -131.522 161.402 -131.522 -21.7877 51.8971 161.402 51.8971 -12.202 GPRESSURE: 511350 358.56 -228.49 198.427 -83.2588 -105.773 155.909 111.371 -2.16209 120.467 PRESSAVG: 511350 -25.5545 -71.0938 -80.5688 -71.0938 4.49132 78.9426 -80.5688 78.9426 -50.2094 GPRESSAVG: 511350 -20.4553 -58.6535 -80.954 -83.6133 1.8123 90.3792 -93.1689 78.7113 -51.3158 ENERGY: 511350 2893.3567 12458.3958 6582.7497 278.6246 -120468.0846 1315.8271 0.0000 0.0000 31672.4656 -65266.6650 308.4217 -65048.6102 -65038.1759 309.8810 90.5015 124.4182 459740.9435 -23.7575 -23.3196 PRESSURE: 511400 -365.291 -39.6782 218.469 -39.6782 -481.526 63.1254 218.469 63.1254 -166.43 GPRESSURE: 511400 -392.172 -37.9173 61.0828 -156.048 -435.103 4.32361 326.651 26.1691 -118.855 PRESSAVG: 511400 -57.1058 13.5568 153.52 13.5568 -5.87406 -51.5974 153.52 -51.5974 -6.27832 GPRESSAVG: 511400 -60.4087 6.96145 153.017 10.4696 3.26302 -61.3614 160.87 -42.4272 -14.0956 ENERGY: 511400 2918.5114 12403.7789 6548.0623 279.6200 -120565.7901 1229.9614 0.0000 0.0000 31880.4043 -65305.4519 310.4466 -65087.7228 -65075.7526 309.3071 -337.7491 -315.3766 459668.0706 -23.0861 -23.7471 PRESSURE: 511450 -80.1702 315.232 -156.633 315.232 256.489 -13.5989 -156.633 -13.5989 -150.836 GPRESSURE: 511450 -21.7375 442.863 -235.772 371.306 228.728 -1.33329 -164.259 37.7358 -169.254 PRESSAVG: 511450 44.609 122.016 -1.09443 122.016 8.51449 -122.478 -1.09443 -122.478 -17.0742 GPRESSAVG: 511450 42.8313 128.771 3.42007 126.758 3.52277 -117.871 -1.5143 -127.303 -14.0465 ENERGY: 511450 2936.7452 12422.7201 6561.7059 257.1980 -120786.4325 1560.0344 0.0000 0.0000 31903.5144 -65144.5146 310.6716 -64923.4133 -64924.1786 310.8370 8.4941 12.5787 460032.5900 12.0164 10.7692 PRESSURE: 511500 -330.156 -102.7 -126.444 -102.7 -67.0001 -249.443 -126.444 -249.443 -73.3267 GPRESSURE: 511500 -276.504 -86.8277 -100.419 -258.105 -58.1511 -142.724 50.8895 -389.764 -34.0351 PRESSAVG: 511500 58.9045 15.3328 13.2282 15.3328 -17.0186 -67.0359 13.2282 -67.0359 -46.7864 GPRESSAVG: 511500 57.9133 15.886 9.10681 26.1923 -18.2465 -64.3966 12.0293 -68.3836 -47.4481 TIMING: 511500 CPU: 269.221, 0.0283977/step Wall: 269.221, 0.0283977/step, 1.89713 hours remaining, 81439 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: 511500 2931.1622 12338.3162 6513.0861 251.7027 -120692.0488 1459.5753 0.0000 0.0000 32088.8253 -65109.3810 312.4762 -64890.6755 -64882.9383 310.9126 -156.8274 -122.8967 460240.9707 -1.6335 -2.5938 PRESSURE: 511550 9.26991 463.265 50.2799 463.265 95.1167 -68.9388 50.2799 -68.9388 -1.63587 GPRESSURE: 511550 112.473 438.497 -118.826 319.396 -45.5692 -212.322 28.4198 -99.99 89.1979 PRESSAVG: 511550 55.2065 47.3959 -18.6144 47.3959 -27.9106 -61.3585 -18.6144 -61.3585 -5.5473 GPRESSAVG: 511550 52.4771 44.9662 -5.19066 38.0972 -23.4281 -72.177 -24.5157 -62.0915 -5.71905 ENERGY: 511550 2989.6591 12550.5529 6497.9982 260.5147 -120761.1638 1371.2915 0.0000 0.0000 32049.3104 -65041.8369 312.0914 -64817.2448 -64829.8473 311.4879 34.2502 52.0337 460725.2536 7.2495 7.7766 PRESSURE: 511600 -426.393 -168.3 9.38431 -168.3 47.0533 255.404 9.38431 255.404 -7.98929 GPRESSURE: 511600 -424.391 -5.75998 -86.6261 -200.168 151.713 271.658 132.05 300.237 -29.7831 PRESSAVG: 511600 -50.2629 18.8453 -5.94355 18.8453 31.0777 -53.721 -5.94355 -53.721 81.1462 GPRESSAVG: 511600 -50.0924 18.898 -25.9015 15.7303 29.2433 -44.8255 -2.24266 -63.2666 77.6849 ENERGY: 511600 2890.7170 12483.5194 6524.0388 265.9513 -120789.1194 1528.5856 0.0000 0.0000 31983.5002 -65112.8072 311.4505 -64891.3928 -64889.7687 311.7341 -129.1096 -100.8202 460513.8201 20.6537 18.9453 PRESSURE: 511650 18.0838 326.249 -329.934 326.249 -303.424 232.866 -329.934 232.866 158.958 GPRESSURE: 511650 36.7292 298.988 -433.14 247.915 -168.761 250.796 -326.943 72.2685 145.308 PRESSAVG: 511650 -91.4945 24.4337 -67.4632 24.4337 5.71774 -2.62417 -67.4632 -2.62417 -70.1059 GPRESSAVG: 511650 -94.7329 17.3792 -74.2274 29.8738 10.6912 -3.64274 -57.3502 1.18369 -72.7795 ENERGY: 511650 2924.3519 12568.1933 6557.8317 271.2415 -120525.6360 1435.2218 0.0000 0.0000 31658.6096 -65110.1862 308.2868 -64886.8315 -64895.3860 311.5111 -42.1273 4.4255 460238.5692 -51.9609 -52.2738 PRESSURE: 511700 -434.973 -104.472 -78.8139 -104.472 264.657 34.0946 -78.8139 34.0946 -336.911 GPRESSURE: 511700 -503.291 -153.494 -10.6765 -40.4612 358.572 29.931 -96.7755 72.9146 -228.922 PRESSAVG: 511700 -2.43489 99.8013 21.5078 99.8013 -47.7313 -23.2849 21.5078 -23.2849 -96.3814 GPRESSAVG: 511700 1.3297 86.7543 19.1568 103.451 -49.7808 -20.6277 20.2182 -17.6258 -91.8173 ENERGY: 511700 2932.9872 12452.7443 6611.1115 274.6443 -120874.3434 1516.0319 0.0000 0.0000 32017.9906 -65068.8334 311.7864 -64847.3938 -64848.2375 310.8720 -169.0756 -124.5472 459668.4372 -48.8492 -46.7561 PRESSURE: 511750 -101.975 -80.8065 -142.774 -80.8065 -74.1633 -28.533 -142.774 -28.533 560.121 GPRESSURE: 511750 -140.435 46.8736 -162.319 -8.65281 -117.932 49.421 -185.798 -150.482 692.011 PRESSAVG: 511750 175.213 -81.564 -101.752 -81.564 88.0163 -22.4187 -101.752 -22.4187 -36.065 GPRESSAVG: 511750 174.746 -58.45 -82.516 -89.3096 83.8496 -31.2668 -109.876 -25.4466 -30.3148 ENERGY: 511750 2900.1172 12665.5635 6549.8580 274.7379 -120864.2644 1463.8897 0.0000 0.0000 32075.1751 -64934.9230 312.3433 -64709.2363 -64726.1985 312.3227 127.9941 144.5480 459825.7869 75.7215 76.0934 PRESSURE: 511800 -212.208 315.276 93.6944 315.276 -70.4365 -90.818 93.6944 -90.818 122.326 GPRESSURE: 511800 -272.29 129.433 151.356 194.376 -29.2525 -18.6154 45.2018 5.73512 174.374 PRESSAVG: 511800 -37.9271 -4.60487 -19.4541 -4.60487 7.11076 -98.6305 -19.4541 -98.6305 -3.93633 GPRESSAVG: 511800 -29.1005 -10.0527 -25.312 -9.46388 14.1593 -99.6231 -10.8344 -99.419 -14.5366 ENERGY: 511800 2918.6198 12611.5216 6532.2224 253.8516 -120865.2246 1597.4727 0.0000 0.0000 32023.9103 -64927.6262 311.8440 -64711.0341 -64689.0529 312.5345 -53.4398 -42.3894 460776.9607 -11.5842 -9.8260 PRESSURE: 511850 -94.6752 -24.4969 -251.084 -24.4969 -399.109 89.4098 -251.084 89.4098 -36.9812 GPRESSURE: 511850 -17.8221 -44.3905 -246.28 -47.0479 -318.401 128.191 -347.201 56.182 -117.009 PRESSAVG: 511850 84.5896 153.532 -63.2956 153.532 -50.8707 80.7995 -63.2956 80.7995 39.9712 GPRESSAVG: 511850 77.3783 154.712 -68.8936 153.454 -53.1695 84.8592 -71.7538 73.698 47.1905 ENERGY: 511850 2920.1552 12629.3753 6569.0384 259.1031 -120610.4031 1530.6463 0.0000 0.0000 31869.7027 -64832.3821 310.3424 -64609.1227 -64613.2457 311.6380 -176.9220 -151.0773 461483.2571 24.5634 23.7998 PRESSURE: 511900 254.617 -373.6 104.728 -373.6 -71.1997 -276.831 104.728 -276.831 -613.736 GPRESSURE: 511900 323.093 -357.026 121.969 -333.52 -59.2345 -244.1 298.551 -214.73 -581.497 PRESSAVG: 511900 -26.9113 -123.144 58.3109 -123.144 47.8226 -40.2706 58.3109 -40.2706 9.7051 GPRESSAVG: 511900 -18.5158 -133.116 65.2208 -112.815 43.9288 -41.7118 64.7482 -34.4499 3.37155 ENERGY: 511900 2875.4735 12489.0880 6612.7289 260.0905 -120400.9855 1326.8105 0.0000 0.0000 32040.2613 -64796.5330 312.0033 -64571.8132 -64579.3479 312.2004 -143.4396 -105.8795 460971.3437 10.2055 9.5948 PRESSURE: 511950 215.288 -164.47 323.698 -164.47 -284.089 -14.4419 323.698 -14.4419 -104.92 GPRESSURE: 511950 161.941 -221.189 291.952 -266.476 -174.618 25.9044 225.801 -72.7133 -101.104 PRESSAVG: 511950 93.7206 58.0025 55.5688 58.0025 6.87394 33.8145 55.5688 33.8145 89.6561 GPRESSAVG: 511950 84.0129 63.9877 46.5016 53.4643 8.8653 35.8507 63.7601 24.0501 90.5764 ENERGY: 511950 2840.6797 12566.5575 6557.0752 236.0185 -120406.7619 1414.5115 0.0000 0.0000 31893.7701 -64898.1494 310.5768 -64675.0379 -64676.0267 312.4001 -57.9071 -37.9268 459946.5779 63.4169 61.1515 WRITING COORDINATES TO DCD FILE AT STEP 512000 WRITING COORDINATES TO RESTART FILE AT STEP 512000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 512000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 512000 -200.25 141.541 -146.283 141.541 -190.354 -69.9335 -146.283 -69.9335 -6.98731 GPRESSURE: 512000 -103.916 163.529 -212.01 149.487 -202.249 -226.924 -97.5149 -104.196 30.2862 PRESSAVG: 512000 -33.1706 -16.8416 -46.9827 -16.8416 -25.5866 -102.51 -46.9827 -102.51 -30.9151 GPRESSAVG: 512000 -30.7551 -13.5171 -51.8559 -22.4512 -28.8071 -100.584 -64.0004 -102.198 -28.8627 TIMING: 512000 CPU: 283.165, 0.0278883/step Wall: 283.165, 0.0278883/step, 1.85922 hours remaining, 81551 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: 512000 2856.1113 12508.6053 6489.6739 250.2422 -120222.5267 1243.2309 0.0000 0.0000 31961.6444 -64913.0185 311.2377 -64691.7460 -64689.4661 311.2266 -132.5305 -91.9596 461382.2848 -29.8908 -29.4750 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 512000 PRESSURE: 512050 181.879 36.7506 97.416 36.7506 145.597 251.07 97.416 251.07 329.11 GPRESSURE: 512050 221.482 -42.4306 40.5606 13.7554 147.19 433.589 114.223 241.793 390.784 PRESSAVG: 512050 -39.3508 -19.4366 -68.6493 -19.4366 -14.3532 -19.1181 -68.6493 -19.1181 -16.551 GPRESSAVG: 512050 -39.219 -23.7484 -70.4559 -12.3567 -24.3243 -20.8318 -58.4238 -11.0862 -8.34054 ENERGY: 512050 2906.6149 12604.8300 6545.1129 278.0262 -121025.6069 1780.9224 0.0000 0.0000 31953.5582 -64956.5424 311.1590 -64731.6447 -64741.3076 311.6559 218.8619 253.1520 459902.7632 -23.4183 -23.9613 PRESSURE: 512100 -293.721 -82.7765 -77.8605 -82.7765 251.398 398.815 -77.8605 398.815 533.447 GPRESSURE: 512100 -191.946 -48.2399 35.5914 -69.491 175.173 315.027 58.007 434.508 547.818 PRESSAVG: 512100 -38.0283 73.0467 34.8401 73.0467 30.136 -33.3136 34.8401 -33.3136 35.7581 GPRESSAVG: 512100 -42.1318 77.0603 35.7767 74.654 35.2894 -45.5296 37.3695 -21.7216 32.5141 ENERGY: 512100 2879.1970 12449.5586 6523.1032 254.9448 -120739.4645 1422.0153 0.0000 0.0000 32129.1103 -65081.5353 312.8685 -64857.7403 -64860.7818 311.6224 163.7081 177.0150 460144.1968 9.2886 8.5572 PRESSURE: 512150 122.951 62.1056 -69.2914 62.1056 -414.666 33.1829 -69.2914 33.1829 -407.426 GPRESSURE: 512150 99.7257 47.1671 -15.5854 172.249 -344.057 37.8538 63.4563 144.832 -452.213 PRESSAVG: 512150 163.09 1.57016 -89.932 1.57016 -46.0177 71.2393 -89.932 71.2393 38.9763 GPRESSAVG: 512150 168.96 2.55499 -94.7224 -5.15874 -45.306 85.4801 -93.5232 63.4584 31.0975 ENERGY: 512150 2920.2155 12470.4758 6584.4579 267.1827 -120476.2647 1258.8585 0.0000 0.0000 31872.2674 -65102.8070 310.3674 -64879.2383 -64882.9271 311.6926 -233.0469 -232.1815 462234.0752 52.0162 51.5837 PRESSURE: 512200 67.8753 -115.598 106.895 -115.598 -362.12 103.77 106.895 103.77 54.8133 GPRESSURE: 512200 22.0848 8.81109 153.904 -320.941 -252.211 103.711 97.1275 18.8773 52.9848 PRESSAVG: 512200 -36.7808 -38.7044 86.1222 -38.7044 -69.6076 -30.79 86.1222 -30.79 -72.4576 GPRESSAVG: 512200 -47.0301 -39.2454 83.2693 -40.8876 -66.8701 -37.7055 85.4478 -29.177 -71.7139 ENERGY: 512200 2961.2724 12420.9003 6571.9999 261.3945 -120868.1119 1614.1710 0.0000 0.0000 31945.1259 -65093.2480 311.0769 -64870.9879 -64872.3569 309.7788 -79.8105 -59.0471 463056.9235 -59.6153 -61.8714 PRESSURE: 512250 105.447 -56.7199 -224.014 -56.7199 -409.179 -246.515 -224.014 -246.515 -229.318 GPRESSURE: 512250 79.0711 -113.668 -118.212 28.1479 -369.163 -177.683 -75.7113 -229.928 -160.862 PRESSAVG: 512250 69.7771 -22.2547 -40.8356 -22.2547 3.60207 66.9435 -40.8356 66.9435 -28.4739 GPRESSAVG: 512250 76.9569 -30.5081 -33.5576 -18.1016 0.387595 73.1764 -41.5167 61.4076 -28.3518 ENERGY: 512250 2922.4826 12486.8191 6590.1145 277.7378 -120690.2205 1534.7772 0.0000 0.0000 31616.0902 -65262.1990 307.8728 -65036.5360 -65052.6319 310.1835 -177.6834 -150.3180 462339.4658 14.9684 16.3309 PRESSURE: 512300 -436.427 298.848 106.737 298.848 -9.10861 -18.383 106.737 -18.383 126.115 GPRESSURE: 512300 -424.063 316.541 66.8104 187.506 34.5409 -108.515 40.9103 22.416 173.527 PRESSAVG: 512300 11.44 -45.8177 103.529 -45.8177 9.71226 -86.3303 103.529 -86.3303 17.3764 GPRESSAVG: 512300 6.53106 -38.4969 103.516 -66.9373 3.79691 -90.7644 86.6319 -90.1545 26.7758 ENERGY: 512300 2891.8391 12436.6995 6515.4517 271.2901 -120750.0485 1516.5977 0.0000 0.0000 31851.1523 -65267.0182 310.1618 -65049.2497 -65034.9584 309.0055 -106.4734 -71.9984 461906.8144 12.8429 12.3679 PRESSURE: 512350 43.7551 305.129 -168.131 305.129 -65.3945 -63.8168 -168.131 -63.8168 123.099 GPRESSURE: 512350 99.2412 296.519 -132.793 338.5 -62.1786 -9.51589 -142.59 -27.3459 145.403 PRESSAVG: 512350 6.913 121.97 26.5548 121.97 37.0008 84.3443 26.5548 84.3443 60.7827 GPRESSAVG: 512350 13.9451 126.989 15.8623 128.65 33.0866 95.2401 34.172 82.3515 54.1409 ENERGY: 512350 2930.0757 12408.3119 6591.0744 270.4776 -121026.7022 1735.6604 0.0000 0.0000 31822.9760 -65268.1262 309.8874 -65040.4241 -65059.9716 310.1453 33.8198 60.8220 460784.8481 34.8988 33.7242 PRESSURE: 512400 -123.071 347.902 309.16 347.902 367.09 8.10263 309.16 8.10263 -239.636 GPRESSURE: 512400 -45.845 356.985 189.69 330.038 459.004 123.777 359.223 -145.597 -304.066 PRESSAVG: 512400 -20.9479 90.1867 -26.9505 90.1867 -47.7999 -51.364 -26.9505 -51.364 -128.093 GPRESSAVG: 512400 -19.9865 83.4139 -31.2876 87.8471 -41.7699 -47.929 -23.7787 -42.7153 -133.022 ENERGY: 512400 2873.7550 12375.3820 6574.9265 253.4617 -120749.5530 1640.0573 0.0000 0.0000 31796.2392 -65235.7313 309.6270 -65011.0153 -65017.6838 309.7958 1.4607 36.3643 462324.3422 -65.6135 -64.9261 PRESSURE: 512450 -94.0484 28.9158 151.467 28.9158 0.0222408 33.7024 151.467 33.7024 -340.879 GPRESSURE: 512450 -16.6517 49.5508 138.674 118.494 -79.6946 -106.142 419.129 171.236 -274.605 PRESSAVG: 512450 10.1798 22.2759 20.9275 22.2759 30.7174 81.2538 20.9275 81.2538 -33.3287 GPRESSAVG: 512450 2.11523 27.9466 37.3468 29.2565 28.6634 66.8246 27.8267 76.5444 -27.6106 ENERGY: 512450 2946.0202 12669.1190 6541.7988 275.1472 -121084.8502 1644.8687 0.0000 0.0000 31841.1946 -65166.7016 310.0648 -64945.2805 -64939.7029 311.0840 -144.9683 -123.6503 461029.2274 2.5228 1.0560 PRESSURE: 512500 -36.1018 -19.9226 267.861 -19.9226 -453.325 172.447 267.861 172.447 -276.335 GPRESSURE: 512500 88.8927 -42.8622 8.79042 -3.47621 -459.838 40.079 367.344 188.701 -325.312 PRESSAVG: 512500 -13.8439 -57.2937 142.707 -57.2937 34.9488 10.6703 142.707 10.6703 -25.973 GPRESSAVG: 512500 -5.80587 -62.2953 133.181 -60.8564 33.654 20.5138 147.94 5.17467 -34.7963 TIMING: 512500 CPU: 297.289, 0.0282478/step Wall: 297.289, 0.0282478/step, 1.87926 hours remaining, 81468 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: 512500 2966.8611 12469.9384 6538.1240 267.4207 -120482.0344 1141.0543 0.0000 0.0000 31927.4589 -65171.1771 310.9048 -64950.3275 -64941.3324 310.9423 -255.2538 -232.0859 462224.9127 -1.6227 -2.3161 PRESSURE: 512550 -217.642 -0.0293011 -16.4705 -0.0293011 -180.104 -25.011 -16.4705 -25.011 53.8405 GPRESSURE: 512550 -196.167 42.2619 -3.22039 -35.4633 -55.9368 -97.0563 144.389 -48.647 6.46638 PRESSAVG: 512550 -28.6237 89.3501 -38.458 89.3501 28.9474 -46.6088 -38.458 -46.6088 9.7194 GPRESSAVG: 512550 -30.3348 89.9841 -25.0553 79.2706 29.2867 -54.0656 -43.4756 -44.0353 11.2921 ENERGY: 512550 2895.4474 12581.9222 6556.7004 250.5444 -120759.6820 1408.9722 0.0000 0.0000 31823.2972 -65242.7982 309.8905 -65021.2758 -65014.5418 310.5855 -114.6351 -81.8790 459973.8538 3.3477 3.4147 PRESSURE: 512600 -213.423 -34.849 115.584 -34.849 -37.3505 113.866 115.584 113.866 49.7962 GPRESSURE: 512600 -159.452 -13.3511 66.6549 -61.1306 2.33201 127.043 273.226 51.234 -20.5004 PRESSAVG: 512600 -62.2694 -13.0406 32.6338 -13.0406 57.8414 -53.9091 32.6338 -53.9091 -27.4178 GPRESSAVG: 512600 -63.7569 -16.7465 33.8119 -6.17601 52.3113 -57.0346 31.5283 -69.9807 -28.4703 ENERGY: 512600 2905.3967 12556.7089 6542.5154 251.6233 -120864.1310 1523.7481 0.0000 0.0000 31722.8660 -65361.2726 308.9125 -65140.5157 -65132.0058 310.1627 -66.9926 -59.2067 460582.7419 -10.6153 -13.3053 PRESSURE: 512650 -142.642 -54.8522 342.741 -54.8522 29.2058 -54.5122 342.741 -54.5122 -135.475 GPRESSURE: 512650 -178.546 -187.653 296.295 -41.5803 -31.3603 -38.4269 350.71 97.4606 23.4702 PRESSAVG: 512650 -65.9594 -55.6117 72.1485 -55.6117 -46.2993 -55.747 72.1485 -55.747 66.257 GPRESSAVG: 512650 -71.4503 -54.2043 66.0694 -48.5186 -45.0387 -56.5404 71.1571 -47.5798 72.8035 ENERGY: 512650 2897.3792 12496.9320 6584.9297 279.5882 -120987.8142 1504.9003 0.0000 0.0000 31835.2477 -65388.8370 310.0069 -65163.7283 -65172.1802 309.9118 -82.9705 -62.1455 459696.5744 -15.3339 -14.5618 PRESSURE: 512700 105.678 175.088 91.8239 175.088 133.152 -68.3373 91.8239 -68.3373 -27.2115 GPRESSURE: 512700 204.924 123.596 104.455 201.263 66.6794 -3.05571 129.283 -165.087 22.3228 PRESSAVG: 512700 37.9418 58.8664 2.85809 58.8664 47.8287 83.1 2.85809 83.1 16.3699 GPRESSAVG: 512700 44.0897 52.6928 5.33189 51.8511 42.9915 83.5462 2.49908 80.6992 16.5153 ENERGY: 512700 2851.4514 12541.3244 6587.4505 253.0650 -120947.6116 1506.8323 0.0000 0.0000 31871.3490 -65336.1390 310.3584 -65112.2894 -65118.4681 310.6294 70.5395 97.9754 459678.4945 34.0468 34.5321 PRESSURE: 512750 -129.326 -138.707 315.913 -138.707 152.684 -22.9719 315.913 -22.9719 -29.6279 GPRESSURE: 512750 -188.919 -99.0113 282.085 19.7385 279.639 -156.312 222.99 35.6558 -64.0977 PRESSAVG: 512750 -22.9051 -120.356 86.1352 -120.356 -2.69801 -194.502 86.1352 -194.502 -49.0374 GPRESSAVG: 512750 -26.9683 -115.041 80.0371 -119.829 7.59781 -210.825 81.9043 -185.252 -58.0101 ENERGY: 512750 2855.1476 12504.5918 6578.1144 284.4223 -120818.0650 1267.0365 0.0000 0.0000 31921.6430 -65407.1093 310.8482 -65182.8825 -65187.2957 310.2203 -2.0899 8.8742 459324.5379 -24.8801 -25.7936 PRESSURE: 512800 21.8294 -121.096 413.762 -121.096 -196.844 -219.773 413.762 -219.773 -162.038 GPRESSURE: 512800 94.5737 -255.893 267.134 -175.409 -288.849 -102.641 514.465 -280.896 -57.6086 PRESSAVG: 512800 19.1805 -26.3353 -17.5681 -26.3353 88.8426 33.3591 -17.5681 33.3591 126.962 GPRESSAVG: 512800 14.3503 -27.7525 -13.771 -17.6364 85.308 35.7552 -21.366 25.4054 131.378 ENERGY: 512800 2970.3015 12496.5541 6549.0520 259.5456 -120768.3566 1424.3712 0.0000 0.0000 31800.3789 -65268.1533 309.6673 -65043.7463 -65050.4124 310.4714 -112.3510 -83.9613 459682.1220 78.3284 77.0122 PRESSURE: 512850 167.574 38.8867 -123.507 38.8867 76.2359 56.5756 -123.507 56.5756 381.121 GPRESSURE: 512850 305.704 108.322 -77.5621 -5.23696 26.9808 6.06641 -152.258 74.6283 320.229 PRESSAVG: 512850 -23.1021 21.3982 24.9853 21.3982 -31.7137 -86.0667 24.9853 -86.0667 -27.4349 GPRESSAVG: 512850 -16.5566 23.0998 20.9163 14.0131 -39.4328 -84.7449 23.8953 -80.8914 -25.5691 ENERGY: 512850 2822.7010 12571.4938 6533.6252 269.8809 -121189.5866 1613.0603 0.0000 0.0000 32005.8578 -65372.9675 311.6683 -65153.3306 -65138.0794 310.7248 208.3104 217.6381 459073.3449 -27.4169 -27.1862 PRESSURE: 512900 -252.699 13.0802 55.4029 13.0802 -492.542 -165.493 55.4029 -165.493 163.587 GPRESSURE: 512900 -262.571 23.3325 130.379 13.4925 -355.823 -181.595 14.3615 -163.729 137.999 PRESSAVG: 512900 105.158 137.874 -19.0524 137.874 -10.3521 -56.9635 -19.0524 -56.9635 51.1958 GPRESSAVG: 512900 103.124 130.942 -11.0237 149.954 -6.94886 -53.761 -20.5162 -62.5278 47.189 ENERGY: 512900 2859.5874 12604.6772 6551.4381 261.3717 -120943.5799 1378.7627 0.0000 0.0000 31994.7702 -65292.9724 311.5603 -65068.8408 -65072.0295 310.9052 -193.8847 -160.1317 459698.6897 48.6671 47.7879 PRESSURE: 512950 98.473 -88.6652 -341.654 -88.6652 598.084 168.248 -341.654 168.248 58.7023 GPRESSURE: 512950 108.648 37.575 -315.96 -16.8963 590.35 88.8206 -392.28 349.785 100.357 PRESSAVG: 512950 47.5952 54.0787 21.0825 54.0787 41.3842 -115.556 21.0825 -115.556 -53.4872 GPRESSAVG: 512950 52.5027 63.7591 24.4185 55.7331 34.2955 -115.678 27.9343 -109.263 -53.7666 ENERGY: 512950 2831.3851 12565.4519 6517.4984 287.4082 -121007.8941 1678.7593 0.0000 0.0000 31742.5360 -65384.8553 309.1041 -65160.8235 -65162.6382 310.9474 251.7532 266.4518 459145.9923 11.8308 11.0105 WRITING COORDINATES TO DCD FILE AT STEP 513000 WRITING COORDINATES TO RESTART FILE AT STEP 513000 FINISHED WRITING RESTART COORDINATES PRESSURE: 513000 -49.8752 93.656 107.696 93.656 -410.37 -47.0659 107.696 -47.0659 27.4766 GPRESSURE: 513000 6.03359 2.62707 66.0115 82.9418 -316.994 -87.4092 3.47029 -173.524 -42.4278 PRESSAVG: 513000 26.0585 30.3026 95.557 30.3026 -17.5487 -30.9399 95.557 -30.9399 -5.85043 GPRESSAVG: 513000 28.9299 31.4694 86.8537 32.3829 -13.6618 -27.0438 101.408 -45.307 -10.6729 TIMING: 513000 CPU: 311.325, 0.0280727/step Wall: 311.325, 0.0280727/step, 1.86371 hours remaining, 81585 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: 513000 2836.4090 12469.5110 6507.9799 257.4431 -120523.5160 1261.6753 0.0000 0.0000 31763.9344 -65426.5633 309.3124 -65203.1582 -65203.3341 309.9758 -144.2562 -117.7960 460538.3856 0.8864 1.5318 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 513000 WRITING VELOCITIES TO RESTART FILE AT STEP 513000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 513050 97.3617 -59.9546 -78.5091 -59.9546 -201.093 -26.9643 -78.5091 -26.9643 86.8691 GPRESSURE: 513050 165.76 -124.673 -127.146 -78.9815 -54.4175 40.2061 -107.382 81.4035 11.7103 PRESSAVG: 513050 107.678 -16.1991 87.2253 -16.1991 -36.3339 -66.8919 87.2253 -66.8919 7.37014 GPRESSAVG: 513050 112.369 -15.9835 96.0025 -29.6078 -37.5122 -74.407 78.5681 -62.4969 4.93471 ENERGY: 513050 2919.6751 12439.3177 6493.3873 247.3350 -120955.9986 1520.3377 0.0000 0.0000 31846.5397 -65489.4061 310.1168 -65265.4506 -65272.9837 309.2313 -5.6208 41.0175 459930.0768 26.2380 26.5970 PRESSURE: 513100 360.385 121.462 167.279 121.462 -403.532 -178.674 167.279 -178.674 -444.059 GPRESSURE: 513100 283.321 220.837 183.692 150.132 -338.992 -105.567 188.736 -200.83 -340.872 PRESSAVG: 513100 8.85979 39.892 63.1227 39.892 -38.4121 0.153593 63.1227 0.153593 -66.4085 GPRESSAVG: 513100 0.508969 33.1877 64.352 47.7405 -33.3063 -1.96017 76.7827 10.6991 -69.7988 ENERGY: 513100 2870.4640 12577.8197 6499.1486 282.7173 -120629.0189 1317.5309 0.0000 0.0000 31694.1674 -65387.1710 308.6331 -65166.6708 -65162.7602 310.4707 -162.4020 -132.1811 460951.1199 -31.9870 -34.1987 PRESSURE: 513150 122.309 96.7552 63.0744 96.7552 23.7235 237.974 63.0744 237.974 -246.915 GPRESSURE: 513150 148.342 165.932 30.9496 -69.8843 56.6415 139.866 75.0096 99.0237 -246.513 PRESSAVG: 513150 84.9475 -26.2963 20.3756 -26.2963 -67.9777 42.6272 20.3756 42.6272 -61.7361 GPRESSAVG: 513150 95.2237 -17.2742 20.8597 -21.9926 -78.1506 43.1933 3.73732 26.8366 -62.1741 ENERGY: 513150 2871.8067 12459.4062 6477.2008 263.9585 -120736.7565 1331.4208 0.0000 0.0000 31938.4706 -65394.4929 311.0120 -65174.4023 -65166.0927 310.6287 -33.6276 -13.8434 460416.9793 -14.9221 -15.0337 PRESSURE: 513200 -157.453 -58.3708 179.719 -58.3708 98.7728 -121.576 179.719 -121.576 297.902 GPRESSURE: 513200 -212.338 -76.6369 182.073 -105.195 182.579 -63.3984 150.65 -140.235 357.978 PRESSAVG: 513200 -53.329 -42.732 15.3501 -42.732 -35.8653 -11.676 15.3501 -11.676 -58.1411 GPRESSAVG: 513200 -53.052 -52.135 19.159 -45.6606 -25.7814 -16.9847 18.3037 -5.71029 -62.0556 ENERGY: 513200 2869.4999 12612.5318 6480.7591 274.0008 -120707.6601 1280.5697 0.0000 0.0000 31728.8565 -65461.4423 308.9709 -65234.4990 -65250.5461 310.5479 79.7404 109.4066 459198.2619 -49.1118 -46.9630 PRESSURE: 513250 240.826 -151.782 -23.1086 -151.782 155.126 -241.65 -23.1086 -241.65 -377.501 GPRESSURE: 513250 333.707 -279.739 -82.6486 -137.318 129.33 -98.1928 49.0111 -215.15 -334.131 PRESSAVG: 513250 -64.3763 -51.0306 100.668 -51.0306 60.1643 55.7514 100.668 55.7514 -15.4084 GPRESSAVG: 513250 -61.2066 -55.2615 87.8868 -65.2144 57.4288 69.1503 105.738 47.5409 -14.8945 ENERGY: 513250 2860.7002 12457.7141 6580.9888 274.9295 -120852.4861 1308.8823 0.0000 0.0000 31792.0289 -65577.2423 309.5860 -65353.3824 -65359.2065 310.1814 6.1501 42.9685 458554.7186 -6.5401 -6.2241 PRESSURE: 513300 81.9689 231.561 -4.93355 231.561 147.061 -191.879 -4.93355 -191.879 451.613 GPRESSURE: 513300 158.143 194.669 30.7415 257.426 150.159 -245.865 15.515 -118.273 504.971 PRESSAVG: 513300 -74.9776 -12.7597 58.9533 -12.7597 55.6846 -20.5823 58.9533 -20.5823 -7.08811 GPRESSAVG: 513300 -77.1619 -3.72083 64.0328 -8.6621 44.2002 -27.3078 57.3607 -11.3037 -1.30614 ENERGY: 513300 2935.7588 12484.8419 6526.0583 248.3424 -121056.2075 1577.8761 0.0000 0.0000 31677.0780 -65606.2519 308.4666 -65381.1009 -65395.8837 310.0298 226.8808 271.0910 458369.1336 -8.7937 -11.4226 PRESSURE: 513350 74.0643 213.722 -103.059 213.722 -288.03 -236.087 -103.059 -236.087 321.777 GPRESSURE: 513350 146.616 289.508 15.1278 159.939 -294.71 -86.2171 -103.034 -166.384 341.325 PRESSAVG: 513350 14.4187 111.353 102.688 111.353 63.86 -136.66 102.688 -136.66 13.8554 GPRESSAVG: 513350 21.7 113.786 104.717 123.58 69.8746 -144.077 105.741 -136.761 2.82875 ENERGY: 513350 2911.8475 12519.0266 6503.6883 242.7756 -121163.2133 1537.5676 0.0000 0.0000 31805.0261 -65643.2817 309.7126 -65418.3886 -65431.2527 310.1481 35.9370 64.4105 459492.0504 30.7114 31.4678 PRESSURE: 513400 533.907 217.888 608.269 217.888 -386.639 18.9814 608.269 18.9814 -249.559 GPRESSURE: 513400 440.558 116.575 574.099 125.123 -242.029 28.6082 514.837 -128.672 -206.524 PRESSAVG: 513400 7.39253 56.3876 38.7053 56.3876 69.9432 22.0098 38.7053 22.0098 145.639 GPRESSAVG: 513400 -1.44682 40.1222 28.3801 55.3278 69.0285 32.432 43.2285 6.65456 164.156 ENERGY: 513400 2916.1139 12553.8627 6516.1909 255.9523 -120727.4316 1349.4531 0.0000 0.0000 31535.6508 -65600.2080 307.0894 -65378.4900 -65381.5103 308.4143 -34.0969 -2.6652 459693.1676 74.3248 77.2459 PRESSURE: 513450 -181.97 53.7883 320.472 53.7883 73.5579 -54.6813 320.472 -54.6813 299.306 GPRESSURE: 513450 -211.195 133.959 360.407 30.9626 115.815 -141.823 215.896 -145.374 328.177 PRESSAVG: 513450 -57.7095 11.3463 116.576 11.3463 -67.7982 -151.052 116.576 -151.052 -34.6698 GPRESSAVG: 513450 -57.9029 17.8688 119.867 11.31 -67.352 -156.083 113.796 -148.233 -36.9076 ENERGY: 513450 2898.8932 12379.4155 6496.9154 270.2808 -120820.5241 1471.0467 0.0000 0.0000 31774.0994 -65529.8733 309.4114 -65310.9722 -65300.9938 308.7268 63.6313 77.5990 459456.9541 -53.3925 -54.0542 PRESSURE: 513500 15.1878 -84.2747 40.5109 -84.2747 -672.232 -178.703 40.5109 -178.703 -204.599 GPRESSURE: 513500 102.229 -144.952 204.885 7.66895 -588.027 -79.493 44.1154 29.5239 -271.101 PRESSAVG: 513500 129.096 1.52793 137.938 1.52793 9.01431 -93.9973 137.938 -93.9973 0.528535 GPRESSAVG: 513500 139.551 3.01464 138.157 5.94312 8.25774 -101.866 125.761 -89.835 -5.90811 TIMING: 513500 CPU: 325.511, 0.0283716/step Wall: 325.511, 0.0283716/step, 1.87962 hours remaining, 81468 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: 513500 2938.9984 12467.3170 6517.0016 245.6926 -120807.0030 1219.7440 0.0000 0.0000 31935.9035 -65482.3458 310.9870 -65259.7471 -65261.6442 309.5131 -287.2144 -252.2998 459817.7581 46.2130 47.3003 PRESSURE: 513550 -292.207 187.705 177.916 187.705 -254.43 97.8632 177.916 97.8632 -67.3506 GPRESSURE: 513550 -454.327 66.3561 95.8888 182.038 -133.537 99.0836 141.28 120.068 56.121 PRESSAVG: 513550 -39.9375 114.646 -85.9027 114.646 43.4231 56.7509 -85.9027 56.7509 1.17711 GPRESSAVG: 513550 -47.869 120.763 -89.1685 117.504 52.1244 54.2489 -84.9049 58.7094 0.427183 ENERGY: 513550 2903.2290 12380.2649 6534.3625 260.9263 -121063.1645 1531.3933 0.0000 0.0000 31896.3620 -65556.6265 310.6020 -65336.9072 -65327.5528 309.8097 -204.6627 -177.2475 458199.9284 1.5542 1.5608 PRESSURE: 513600 -207.563 -158.577 -220.233 -158.577 -166.977 12.4538 -220.233 12.4538 210.701 GPRESSURE: 513600 -155.614 -112.692 -186.526 -285.819 -22.803 -98.5924 -192.586 14.0016 113.719 PRESSAVG: 513600 -74.5431 -37.6592 35.0964 -37.6592 -19.4006 42.5161 35.0964 42.5161 10.8149 GPRESSAVG: 513600 -71.7137 -31.9351 24.0359 -42.6316 -22.1679 43.9349 43.4996 38.1904 7.57062 ENERGY: 513600 2883.8521 12488.6366 6517.4243 273.7686 -121041.2028 1391.2104 0.0000 0.0000 31849.6190 -65636.6918 310.1468 -65417.3594 -65403.1121 309.6392 -54.6131 -21.5658 458394.8053 -27.7096 -28.7703 PRESSURE: 513650 177.993 -146.999 47.1391 -146.999 -623.777 -512.023 47.1391 -512.023 -441.759 GPRESSURE: 513650 106.049 -244.312 258.036 -86.922 -517.557 -460.019 -49.0812 -357.539 -421.023 PRESSAVG: 513650 -30.4748 -21.2191 87.6261 -21.2191 28.5017 -138.886 87.6261 -138.886 -33.2905 GPRESSAVG: 513650 -27.3548 -28.5946 102.653 -19.4701 21.7486 -143.255 84.9435 -134.161 -29.3831 ENERGY: 513650 2944.7745 12511.8836 6522.6461 264.0111 -120832.5811 1271.7818 0.0000 0.0000 31777.0884 -65540.3956 309.4405 -65317.0603 -65323.3731 309.3850 -295.8475 -277.5105 458516.5413 -11.7545 -11.6631 PRESSURE: 513700 -175.231 -165.828 10.4999 -165.828 240.52 -172.903 10.4999 -172.903 -54.9232 GPRESSURE: 513700 -129.854 -43.6577 -49.9312 -17.2413 234.479 -181.895 -14.8063 -190.076 -20.7756 PRESSAVG: 513700 -42.1592 8.41586 -2.60113 8.41586 -45.6323 -169.679 -2.60113 -169.679 -4.75769 GPRESSAVG: 513700 -41.6664 10.8875 -2.10902 16.9987 -45.5654 -148.481 -1.22416 -178.237 -5.71776 ENERGY: 513700 2884.3800 12351.6571 6576.2126 280.4159 -121058.1336 1513.6338 0.0000 0.0000 31750.7655 -65701.0686 309.1842 -65480.3900 -65475.5113 308.5561 3.4553 27.9500 458259.9032 -30.8497 -30.9832 PRESSURE: 513750 517.647 -20.4041 34.0614 -20.4041 523.545 -30.2839 34.0614 -30.2839 -33.881 GPRESSURE: 513750 577.719 -28.7991 11.8785 -82.0854 546.449 -180.101 -52.9366 -2.97053 -88.216 PRESSAVG: 513750 -7.22857 -60.2064 50.9565 -60.2064 -37.5366 -45.7044 50.9565 -45.7044 39.9296 GPRESSAVG: 513750 -10.0615 -64.1451 43.3949 -57.6291 -37.6859 -66.7437 49.9697 -39.8117 34.8518 ENERGY: 513750 2931.6123 12593.6994 6514.3395 255.3948 -121149.4384 1525.0739 0.0000 0.0000 31707.0368 -65622.2818 308.7584 -65400.5602 -65401.7765 308.7042 335.7702 345.3174 458567.0635 -1.6118 -4.2985 PRESSURE: 513800 106.627 8.77748 223.853 8.77748 -203.652 12.3457 223.853 12.3457 -176.73 GPRESSURE: 513800 34.8378 -14.3665 257.215 -140.268 -189.967 141.414 187.767 75.0427 -65.1009 PRESSAVG: 513800 -19.965 -107.26 134.238 -107.26 38.9498 109.972 134.238 109.972 17.1376 GPRESSAVG: 513800 -24.134 -100.75 141.569 -123.102 38.6781 117.204 134.775 105.399 23.3431 ENERGY: 513800 2924.9421 12461.3754 6528.4935 272.0912 -121139.7146 1395.4520 0.0000 0.0000 31891.7399 -65665.6205 310.5570 -65447.0795 -65435.8076 309.3212 -91.2517 -73.4101 458861.0141 12.0408 12.6290 PRESSURE: 513850 199.036 206.458 -256.982 206.458 196.046 164.165 -256.982 164.165 262.411 GPRESSURE: 513850 114.696 218.119 -255.865 304.582 332.306 121.412 -240.307 97.9084 336.526 PRESSAVG: 513850 -36.471 29.3703 48.7491 29.3703 -119.396 -36.8698 48.7491 -36.8698 -55.2962 GPRESSAVG: 513850 -38.4038 26.1286 42.6615 42.7597 -117.731 -40.4431 50.6177 -33.0028 -56.6527 ENERGY: 513850 2807.4332 12452.0423 6536.9374 270.3109 -121192.2310 1475.3880 0.0000 0.0000 31847.0247 -65803.0946 310.1216 -65579.4603 -65586.0569 310.0499 219.1642 261.1759 458160.5870 -70.3877 -70.9292 PRESSURE: 513900 154.933 -207.96 -118.978 -207.96 -371.53 31.5359 -118.978 31.5359 67.2488 GPRESSURE: 513900 134.262 -219.341 -26.7618 -64.6011 -374.357 -77.7334 -211.323 55.0256 133.073 PRESSAVG: 513900 94.3255 -9.62932 -65.7056 -9.62932 -2.56611 19.8549 -65.7056 19.8549 -30.0322 GPRESSAVG: 513900 93.1435 -2.64351 -71.1218 -4.8394 0.334902 27.7422 -67.7795 3.59623 -34.087 ENERGY: 513900 2897.9311 12450.4238 6551.4058 256.8152 -121067.1461 1417.7190 0.0000 0.0000 31595.5049 -65897.3463 307.6723 -65671.2829 -65684.8624 309.1041 -49.7829 -35.6740 459181.4243 20.5757 19.7971 PRESSURE: 513950 -177.862 266.034 32.8755 266.034 -47.0695 350.176 32.8755 350.176 9.12473 GPRESSURE: 513950 -137.972 244.456 14.0478 262.922 -15.0465 381.085 -74.5984 179.856 -4.56232 PRESSAVG: 513950 -24.1273 74.1516 54.1706 74.1516 81.6981 47.7284 54.1706 47.7284 -6.52458 GPRESSAVG: 513950 -30.3931 71.7036 58.0855 73.8247 77.497 38.9811 44.4267 62.1073 -5.15945 ENERGY: 513950 2902.5401 12393.9373 6513.0224 258.6715 -121318.8281 1494.3725 0.0000 0.0000 31926.6900 -65829.5942 310.8973 -65611.8070 -65596.1431 309.1923 -71.9355 -52.5268 459319.7745 17.0154 13.9815 PRESSURE: 514000 -252.002 -207.957 -48.8631 -207.957 -43.8141 -252.83 -48.8631 -252.83 -555.349 GPRESSURE: 514000 -227.197 -194.959 -38.9003 -136.916 -37.4324 -232.661 -48.1731 -320.086 -485.697 PRESSAVG: 514000 -0.428072 -21.2438 55.5287 -21.2438 -4.09847 -98.1611 55.5287 -98.1611 9.43962 GPRESSAVG: 514000 0.956822 -21.63 61.1596 -29.4922 -0.478277 -88.4637 51.6847 -104.31 8.73641 TIMING: 514000 CPU: 339.535, 0.0280471/step Wall: 339.535, 0.0280471/step, 1.85423 hours remaining, 81605 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: 514000 2923.9548 12412.1214 6490.2426 266.2861 -121090.8399 1379.9263 0.0000 0.0000 31871.8367 -65746.4722 310.3632 -65522.8161 -65532.4667 309.2347 -283.7220 -250.1089 460859.2099 1.6377 3.0717 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 514000 WRITING COORDINATES TO DCD FILE AT STEP 514000 WRITING COORDINATES TO RESTART FILE AT STEP 514000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 514000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 514050 -506.364 -49.583 -154.025 -49.583 186.222 181.199 -154.025 181.199 219.862 GPRESSURE: 514050 -348.718 29.312 -104.662 -72.2837 67.8619 294.897 -80.5127 187.981 270.357 PRESSAVG: 514050 -52.4363 -93.2178 69.6124 -93.2178 6.58086 -101.386 69.6124 -101.386 -5.54933 GPRESSAVG: 514050 -54.5346 -96.4238 79.9318 -88.4978 7.07731 -90.823 78.0838 -94.6817 -1.21352 ENERGY: 514050 2864.4563 12507.8511 6556.7591 264.0280 -121060.9381 1507.4119 0.0000 0.0000 31703.6763 -65656.7554 308.7257 -65437.9875 -65428.9640 309.2801 -33.4264 -3.4996 460657.5373 -17.1349 -16.2236 PRESSURE: 514100 -224.506 -173.987 -53.9188 -173.987 63.4944 -162.064 -53.9188 -162.064 7.81249 GPRESSURE: 514100 -58.6241 -125.54 -89.3701 -127.137 2.18557 -252.827 -161.299 -59.7164 -21.0919 PRESSAVG: 514100 16.4565 41.9635 14.23 41.9635 14.3747 38.3218 14.23 38.3218 -4.42888 GPRESSAVG: 514100 23.7218 52.3024 2.04596 40.9329 14.6154 33.6093 -6.80783 35.8338 -6.2578 ENERGY: 514100 2902.0941 12504.1886 6490.2662 242.2988 -121438.4447 1656.4438 0.0000 0.0000 31859.9642 -65783.1891 310.2476 -65561.3399 -65562.2032 308.6798 -51.0664 -25.8435 459977.2434 8.8008 10.6931 PRESSURE: 514150 156.972 115.368 25.4547 115.368 -662.272 -86.2472 25.4547 -86.2472 15.5617 GPRESSURE: 514150 133.454 44.1563 131.578 149.712 -631.092 -116.049 85.0197 18.9032 51.4779 PRESSAVG: 514150 12.4719 10.9129 77.5578 10.9129 25.1304 -54.4647 77.5578 -54.4647 -94.4645 GPRESSAVG: 514150 5.46197 -6.90124 76.5362 8.94723 36.4587 -60.7747 80.9307 -62.0077 -98.2563 ENERGY: 514150 2964.9101 12614.4378 6586.6971 275.6230 -121110.1933 1436.0518 0.0000 0.0000 31538.3004 -65694.1731 307.1152 -65470.4053 -65478.6327 309.4264 -163.2463 -148.7199 460353.4263 -18.9541 -18.7786 PRESSURE: 514200 46.4129 -284.227 -35.4649 -284.227 -581.686 59.7935 -35.4649 59.7935 -294.303 GPRESSURE: 514200 25.6551 -104.545 -58.1372 -304.397 -401.503 37.0386 -68.5559 153.439 -335.432 PRESSAVG: 514200 -4.20956 -106.344 -1.6962 -106.344 -108.947 31.7062 -1.6962 31.7062 23.8363 GPRESSAVG: 514200 -3.83629 -97.6765 -0.404277 -113.058 -113.248 26.4638 -6.93704 33.8883 29.4556 ENERGY: 514200 2887.3503 12588.8746 6450.5147 262.6648 -121137.8328 1471.9913 0.0000 0.0000 31759.9932 -65716.4439 309.2741 -65494.4841 -65494.3801 309.3000 -276.5254 -237.0934 459418.9573 -29.7735 -29.2095 PRESSURE: 514250 -277.423 87.5622 143.871 87.5622 191.078 13.3703 143.871 13.3703 43.6954 GPRESSURE: 514250 -244.318 -62.3107 297.437 109.473 200.634 -25.9073 135.901 -36.5015 28.2038 PRESSAVG: 514250 -2.5894 13.0221 -1.09354 13.0221 -38.5517 42.8661 -1.09354 42.8661 -24.3379 GPRESSAVG: 514250 -8.23202 10.1968 -6.28998 16.6914 -32.8449 53.2656 9.09996 46.329 -26.9002 ENERGY: 514250 2892.0990 12612.4319 6506.9500 271.3994 -121032.1032 1398.7353 0.0000 0.0000 31765.3155 -65585.1721 309.3259 -65363.9818 -65362.9450 309.3908 -14.2164 -5.1601 459351.2800 -21.8263 -22.6591 PRESSURE: 514300 230.134 -55.1654 -290.543 -55.1654 72.0855 -243.105 -290.543 -243.105 -196.003 GPRESSURE: 514300 240.695 -190.612 -281.601 -13.8984 161.894 -230.09 -240.736 -337.855 -199.35 PRESSAVG: 514300 3.64906 -3.17979 79.6309 -3.17979 -10.3865 -23.0782 79.6309 -23.0782 54.7578 GPRESSAVG: 514300 8.27197 -5.50065 82.7876 -9.24485 -18.043 -37.2193 84.9003 -21.88 62.0734 ENERGY: 514300 2989.6444 12547.0825 6554.1328 263.4036 -121024.0021 1518.5021 0.0000 0.0000 31676.0006 -65475.2360 308.4562 -65251.1920 -65260.6387 309.8078 35.4054 67.7466 459488.5378 16.0068 17.4341 PRESSURE: 514350 -316.329 57.2138 312.754 57.2138 40.047 -255.091 312.754 -255.091 233.111 GPRESSURE: 514350 -182.54 84.7977 270.848 147.661 70.2097 -205.699 245.246 -143.428 212.429 PRESSAVG: 514350 -58.6553 15.0009 -111.132 15.0009 -48.5002 -71.7232 -111.132 -71.7232 79.6824 GPRESSAVG: 514350 -58.5714 25.4354 -119.261 11.2856 -47.6141 -64.8577 -110.703 -56.1521 81.0658 ENERGY: 514350 2889.3823 12423.1955 6546.6237 261.5101 -121008.7255 1426.3739 0.0000 0.0000 31967.9472 -65493.6927 311.2991 -65268.5937 -65280.6347 310.1677 -14.3903 33.3662 460846.0494 -9.1577 -8.3732 LDB: TIME 357.033 LOAD: AVG 2.55689 MAX 2.72246 PROXIES: TOTAL 426 MAXPE 7 MAXPATCH 8 None 0.650073 LDB: TIME 357.035 LOAD: AVG 2.55689 MAX 2.60712 PROXIES: TOTAL 446 MAXPE 9 MAXPATCH 9 Refine 0.650073 PRESSURE: 514400 -224.557 3.36941 -251.815 3.36941 601.777 4.39907 -251.815 4.39907 407.494 GPRESSURE: 514400 -136.189 28.2876 -216.169 58.7092 594.649 34.3067 -372.215 -18.4496 395.759 PRESSAVG: 514400 -55.0543 -98.9394 -125.971 -98.9394 27.678 -13.8621 -125.971 -13.8621 26.8205 GPRESSAVG: 514400 -50.1715 -103.721 -123.661 -90.9983 30.2851 -22.209 -130.447 -25.2522 19.9332 ENERGY: 514400 2804.6653 12487.2628 6544.2992 253.4732 -121026.0128 1599.4020 0.0000 0.0000 31839.1292 -65497.7811 310.0447 -65278.4988 -65269.9444 309.8386 261.5715 284.7399 460579.9408 -0.1853 0.0156 PRESSURE: 514450 227.53 156.115 -178.908 156.115 -216.049 130.663 -178.908 130.663 38.0172 GPRESSURE: 514450 216.888 123.387 -187.023 102.553 -147.871 68.1002 -246.252 -163.549 26.6163 PRESSAVG: 514450 12.7533 83.9686 -118.64 83.9686 37.0102 16.3581 -118.64 16.3581 -90.8528 GPRESSAVG: 514450 12.0012 80.3671 -132.28 86.0736 37.5796 26.3962 -115.706 3.74845 -89.25 ENERGY: 514450 2933.3177 12383.4288 6494.6086 273.6263 -120895.7348 1467.1309 0.0000 0.0000 31854.8653 -65488.7573 310.1979 -65269.1554 -65261.4361 310.1988 16.4994 31.8776 459669.7152 -13.6964 -13.2231 PRESSURE: 514500 36.618 446.649 1.91127 446.649 -3.83193 -307.32 1.91127 -307.32 323.408 GPRESSURE: 514500 46.1696 462.967 13.6902 377.807 150.353 -354.095 -44.0457 -241.007 211.622 PRESSAVG: 514500 -11.6504 28.1108 -124.927 28.1108 43.5585 -80.2054 -124.927 -80.2054 44.7559 GPRESSAVG: 514500 -16.0674 29.5922 -110.57 21.2453 46.1803 -89.2646 -125.973 -67.7807 48.3235 TIMING: 514500 CPU: 353.673, 0.0282772/step Wall: 353.673, 0.0282772/step, 1.86551 hours remaining, 81485 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: 514500 2893.3787 12476.1489 6513.2021 269.8742 -121188.9444 1673.9034 0.0000 0.0000 31903.5162 -65458.9209 310.6717 -65235.3540 -65242.4465 310.7252 118.7313 136.0483 460380.2358 25.5547 26.1455 PRESSURE: 514550 -289.322 -56.4384 0.254422 -56.4384 14.54 -4.11912 0.254422 -4.11912 -454.258 GPRESSURE: 514550 -188.184 -9.19416 -101.732 21.9787 -73.4228 -24.8754 -59.3528 22.9972 -398.622 PRESSAVG: 514550 15.0617 54.4562 12.047 54.4562 36.9154 -42.0363 12.047 -42.0363 -5.09604 GPRESSAVG: 514550 27.3034 56.4448 1.41723 62.5204 27.0219 -38.6697 2.02334 -42.1259 -4.01275 ENERGY: 514550 2940.8353 12472.5610 6470.6328 256.5200 -120943.5451 1451.0124 0.0000 0.0000 31839.1909 -65512.7926 310.0453 -65289.8456 -65295.9499 310.9560 -243.0135 -220.0764 460589.3986 15.6270 16.7709 PRESSURE: 514600 442.976 -7.74602 58.1404 -7.74602 549.992 46.5896 58.1404 46.5896 505.549 GPRESSURE: 514600 343.54 -9.50208 144.438 2.55623 667.695 -80.7505 13.0303 -13.8574 613.571 PRESSAVG: 514600 23.8714 13.5473 -46.9374 13.5473 35.6754 7.17989 -46.9374 7.17989 -3.70701 GPRESSAVG: 514600 11.0449 9.75997 -38.9213 4.73972 41.4608 2.43639 -39.0287 -1.39494 3.03957 ENERGY: 514600 2842.0470 12376.5816 6504.1841 273.3581 -121115.9299 1727.3307 0.0000 0.0000 31887.4711 -65504.9572 310.5154 -65284.0659 -65284.0376 309.7531 499.5056 541.6017 459322.7353 18.6133 18.5151 PRESSURE: 514650 -236.607 104.177 56.1653 104.177 -281.244 -30.6752 56.1653 -30.6752 -456.124 GPRESSURE: 514650 -227.516 77.3398 33.6863 258.506 -253.875 35.191 24.7048 -29.8042 -452.198 PRESSAVG: 514650 85.0895 -46.671 68.3162 -46.671 92.2521 -49.7207 68.3162 -49.7207 18.8047 GPRESSAVG: 514650 88.1366 -50.8435 76.7237 -35.5017 89.4023 -49.7372 63.283 -47.1777 18.6856 ENERGY: 514650 2929.8161 12464.4578 6511.3917 267.9424 -120829.4034 1305.3228 0.0000 0.0000 31944.7079 -65405.7647 311.0728 -65182.9121 -65190.3660 310.0176 -324.6585 -311.1964 460411.2649 65.3821 65.4081 PRESSURE: 514700 132.521 58.786 -128.908 58.786 537.785 -48.568 -128.908 -48.568 221.031 GPRESSURE: 514700 274.788 -144.824 -146.711 119.423 474.954 -36.6355 -54.0812 88.6221 199.56 PRESSAVG: 514700 -79.1105 -7.31468 -7.12878 -7.31468 -140.381 -1.39745 -7.12878 -1.39745 -127.134 GPRESSAVG: 514700 -79.3837 3.17927 -15.189 -26.9571 -144.333 3.67449 -1.01055 5.87242 -123.639 ENERGY: 514700 2772.2108 12331.0888 6527.1494 275.3427 -120887.6059 1392.7787 0.0000 0.0000 31918.5118 -65670.5237 310.8177 -65453.4552 -65434.2175 309.7922 297.1123 316.4343 459846.8506 -115.5418 -115.7854 PRESSURE: 514750 -24.2451 -66.9535 -366.932 -66.9535 -46.9848 -159.343 -366.932 -159.343 247.713 GPRESSURE: 514750 -51.5982 20.2923 -282.585 41.149 20.41 -125.339 -325.806 -68.1751 242.942 PRESSAVG: 514750 13.3211 -67.384 12.959 -67.384 54.4842 31.9485 12.959 31.9485 -6.80056 GPRESSAVG: 514750 8.11469 -60.2249 28.0707 -63.4458 58.3252 25.1739 13.164 37.3623 -6.65923 ENERGY: 514750 2858.8834 12364.0838 6496.1963 244.3572 -120928.7988 1379.7404 0.0000 0.0000 31888.2057 -65697.3320 310.5226 -65477.3424 -65467.7265 310.4028 58.8277 70.5845 460013.2510 20.3349 19.9269 PRESSURE: 514800 137.573 -149.084 263.248 -149.084 178.876 -200.524 263.248 -200.524 -127.251 GPRESSURE: 514800 100.992 -82.5308 169.8 -45.9485 268.074 -164.59 407.309 -122.166 -85.807 PRESSAVG: 514800 -47.882 -81.9028 -45.1117 -81.9028 -6.01006 114.576 -45.1117 114.576 5.01234 GPRESSAVG: 514800 -54.8227 -91.252 -65.1158 -68.6786 -3.82462 116.581 -42.31 107.505 7.78531 ENERGY: 514800 2847.5410 12475.0323 6549.0330 276.3144 -121176.0920 1589.6898 0.0000 0.0000 31633.9415 -65804.5402 308.0466 -65579.6588 -65591.6004 308.6902 63.0659 94.4196 459558.1014 -16.2932 -16.9540 PRESSURE: 514850 -83.9055 -177.074 -124.234 -177.074 -157.675 192.869 -124.234 192.869 -446.121 GPRESSURE: 514850 -97.6068 -278.151 -26.6622 -215.673 -152.683 58.8703 -92.7907 226.013 -402.576 PRESSAVG: 514850 64.1242 13.1457 21.0176 13.1457 -18.8777 19.6582 21.0176 19.6582 -57.2729 GPRESSAVG: 514850 75.1988 11.6419 28.6597 2.5372 -24.7912 24.5192 10.1315 19.5114 -60.6623 ENERGY: 514850 2880.2599 12538.2317 6609.5780 279.6968 -120952.7355 1338.7816 0.0000 0.0000 31610.2518 -65695.9358 307.8159 -65474.8410 -65472.2279 308.6520 -229.2340 -217.6219 460136.9613 -4.0088 -3.4182 PRESSURE: 514900 729.079 -266.559 303.825 -266.559 351.523 487.271 303.825 487.271 -114.156 GPRESSURE: 514900 667.894 -272.866 266.486 -203.989 465.814 225.852 355.413 552.703 -49.7509 PRESSAVG: 514900 26.7075 -94.1951 -20.2995 -94.1951 -19.5738 176.453 -20.2995 176.453 -44.3099 GPRESSAVG: 514900 30.4147 -90.6544 -27.7892 -104.822 -19.1672 156.741 -12.17 169.996 -37.9158 ENERGY: 514900 2866.1887 12472.4461 6564.4092 261.9796 -121079.1621 1596.4092 0.0000 0.0000 31519.3281 -65798.4011 306.9305 -65574.5984 -65581.4138 308.2535 322.1486 361.3189 459658.1826 -12.3921 -8.8894 PRESSURE: 514950 -518.83 -18.3926 166.927 -18.3926 -400.269 -315.349 166.927 -315.349 -236.694 GPRESSURE: 514950 -466.777 55.2608 48.5922 87.9277 -318.734 -264.321 54.4525 -396.633 -257.854 PRESSAVG: 514950 36.9813 33.6573 -1.56914 33.6573 -60.8169 230.272 -1.56914 230.272 95.1598 GPRESSAVG: 514950 32.1669 33.0031 -3.45151 42.7134 -51.665 232.861 -12.5425 235.052 95.6819 ENERGY: 514950 2928.0249 12391.4686 6481.9971 259.9786 -121251.7544 1581.7367 0.0000 0.0000 31818.7606 -65789.7880 309.8463 -65569.7829 -65566.2748 308.7651 -385.2643 -347.7884 459912.9057 23.7747 25.3946 WRITING COORDINATES TO DCD FILE AT STEP 515000 WRITING COORDINATES TO RESTART FILE AT STEP 515000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 515000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 515000 87.0609 323.788 280.939 323.788 -76.5972 225.943 280.939 225.943 317.961 GPRESSURE: 515000 179.368 429.718 313.791 215.566 -180.49 267.446 247.281 33.9213 406.424 PRESSAVG: 515000 -31.6043 37.0622 -29.7552 37.0622 -24.02 68.3432 -29.7552 68.3432 -62.4496 GPRESSAVG: 515000 -20.3851 44.8421 -28.6711 36.7101 -31.9322 74.0773 -30.2777 63.0131 -60.9982 TIMING: 515000 CPU: 367.819, 0.0282925/step Wall: 367.819, 0.0282925/step, 1.86259 hours remaining, 81580 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: 515000 2833.9838 12331.5224 6510.8563 262.4786 -120719.6249 1281.5306 0.0000 0.0000 31727.8340 -65771.4193 308.9609 -65552.6414 -65548.1512 308.7917 109.4750 135.1007 459568.5470 -39.3580 -37.7718 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 515000 PRESSURE: 515050 -0.78891 -214.161 -272.829 -214.161 -29.98 164.526 -272.829 164.526 299.481 GPRESSURE: 515050 90.3199 -137.906 -231.622 -130.634 -57.5236 185.105 -28.0446 19.4224 264.69 PRESSAVG: 515050 7.58476 56.2469 12.6957 56.2469 28.0921 215.043 12.6957 215.043 103.1 GPRESSAVG: 515050 -1.7568 60.639 10.7921 44.3497 20.3995 202.348 14.9778 215.641 109.902 ENERGY: 515050 2818.8224 12365.8462 6545.5884 243.4840 -120895.2168 1436.7822 0.0000 0.0000 31734.4153 -65750.2784 309.0250 -65530.8353 -65531.0557 308.9320 89.5707 99.1620 459078.7304 46.2591 42.8483 PRESSURE: 515100 277.992 -183.815 -303.085 -183.815 69.6432 -57.2042 -303.085 -57.2042 27.6289 GPRESSURE: 515100 363.835 -199.339 -210.581 -40.9697 167.981 -18.5818 -449.661 44.0959 -60.0748 PRESSAVG: 515100 37.422 -54.3549 -127.728 -54.3549 -75.4037 -22.872 -127.728 -22.872 -9.94562 GPRESSAVG: 515100 32.5787 -65.7013 -132.929 -38.2412 -68.8481 -14.3524 -126.339 -10.9358 -12.1157 ENERGY: 515100 2895.5292 12562.2971 6533.8834 257.4542 -120820.5867 1427.9372 0.0000 0.0000 31591.4653 -65552.0204 307.6330 -65329.7140 -65339.6073 309.5747 125.0882 157.2472 459257.9252 -15.9758 -16.1283 PRESSURE: 515150 -478.535 -215.781 -349.683 -215.781 10.7255 292.559 -349.683 292.559 -94.6265 GPRESSURE: 515150 -404.112 -292.467 -291.622 -248.244 39.4519 198.731 -222.751 176.023 -80.3166 PRESSAVG: 515150 -71.3534 -76.709 -51.6722 -76.709 32.2162 46.4252 -51.6722 46.4252 -56.2936 GPRESSAVG: 515150 -67.3355 -68.2655 -49.2029 -91.1088 35.119 45.5018 -40.6744 41.6914 -62.1406 ENERGY: 515150 2831.5248 12288.3408 6561.5948 264.6471 -120601.6479 1287.7610 0.0000 0.0000 31893.3391 -65474.4405 310.5726 -65256.1690 -65248.8636 308.8742 -187.4788 -148.3257 459567.0756 -31.8102 -31.4524 PRESSURE: 515200 340.606 -317.34 -293.182 -317.34 235.342 -262.603 -293.182 -262.603 170.458 GPRESSURE: 515200 417.67 -311.675 -317.785 -218.582 190.608 -222.876 -245.108 -161.183 226.098 PRESSAVG: 515200 76.1957 -107.409 -103.16 -107.409 18.141 -54.7163 -103.16 -54.7163 -51.5645 GPRESSAVG: 515200 77.0044 -107.857 -103.25 -100.579 5.95662 -54.2718 -99.734 -52.2915 -40.4597 ENERGY: 515200 2803.9517 12404.3511 6515.3094 248.6337 -120647.0494 1509.3204 0.0000 0.0000 31881.8953 -65283.5879 310.4611 -65067.7006 -65047.0127 309.5805 248.8019 278.1254 459763.4361 14.2574 14.1671 PRESSURE: 515250 120.918 -7.35239 296.36 -7.35239 -131.201 -279.63 296.36 -279.63 -111.401 GPRESSURE: 515250 134.358 -41.8148 89.8613 144.844 -131.671 -218.696 317.622 -105.345 -84.487 PRESSAVG: 515250 -30.1395 -32.1133 -26.4537 -32.1133 -74.1166 -172.87 -26.4537 -172.87 -7.3138 GPRESSAVG: 515250 -28.1124 -40.974 -31.4276 -16.384 -71.2139 -171.292 -34.7568 -177.369 -9.21229 ENERGY: 515250 2854.4293 12435.5957 6561.0598 268.9250 -120460.2780 1273.1288 0.0000 0.0000 31758.4168 -65308.7226 309.2587 -65087.1176 -65086.6045 310.2882 -40.5617 -27.2668 461213.2878 -37.1900 -36.1795 PRESSURE: 515300 12.6874 13.7737 -262.242 13.7737 -39.1797 115.195 -262.242 115.195 -340.465 GPRESSURE: 515300 -31.4472 -4.1753 -194.502 5.45163 108.491 77.6026 -270.977 -42.8535 -374.081 PRESSAVG: 515300 -61.5075 -28.0297 28.7311 -28.0297 15.1592 -88.1461 28.7311 -88.1461 32.1068 GPRESSAVG: 515300 -58.9555 -18.3999 26.9482 -47.1689 18.0979 -91.5925 36.951 -81.9688 28.4927 ENERGY: 515300 2895.1950 12380.0852 6584.2583 268.8364 -120890.7547 1548.1047 0.0000 0.0000 31777.0744 -65437.2007 309.4404 -65213.9607 -65217.5426 309.3133 -122.3191 -99.0125 460074.4806 -4.7472 -4.1216 PRESSURE: 515350 39.2546 87.3313 34.2532 87.3313 193.652 -105.37 34.2532 -105.37 247.864 GPRESSURE: 515350 72.2641 176.678 66.343 94.4923 90.7 -67.5077 45.721 -194.711 422.235 PRESSAVG: 515350 29.3569 27.222 -120.789 27.222 57.2618 85.4426 -120.789 85.4426 30.0699 GPRESSAVG: 515350 22.0832 34.2782 -112.101 30.3012 53.6541 91.1631 -135.523 78.252 38.6554 ENERGY: 515350 2890.2825 12285.6827 6549.3256 265.0057 -120905.0700 1597.6140 0.0000 0.0000 31903.2521 -65413.9076 310.6691 -65189.6547 -65201.4222 310.0320 160.2571 195.0662 460475.6206 38.8962 38.1309 PRESSURE: 515400 -154.548 -18.2275 -84.7088 -18.2275 -538.493 -89.2017 -84.7088 -89.2017 -117.986 GPRESSURE: 515400 -168.287 -17.717 -26.0024 64.1194 -376.486 -108.647 -85.3485 -172.641 -219.385 PRESSAVG: 515400 80.9162 36.9682 -16.3535 36.9682 -95.4056 -98.3593 -16.3535 -98.3593 20.7357 GPRESSAVG: 515400 94.1081 41.9623 -12.7124 40.1496 -106.279 -101.374 -10.2396 -102.707 16.4782 ENERGY: 515400 2923.5683 12571.6190 6550.0727 249.9049 -120709.1870 1398.4998 0.0000 0.0000 31610.9037 -65404.6186 307.8222 -65177.5617 -65199.4763 309.4267 -270.3423 -254.7191 461046.4213 2.0821 1.4356 PRESSURE: 515450 -657.551 44.3065 156.274 44.3065 130.517 71.7501 156.274 71.7501 -72.5792 GPRESSURE: 515450 -692.118 -68.9552 158.321 275.325 167.62 19.5475 50.4575 143.042 -39.3454 PRESSAVG: 515450 0.469103 -44.0109 53.2323 -44.0109 66.9683 -3.66156 53.2323 -3.66156 47.6041 GPRESSAVG: 515450 -6.87848 -46.3787 45.0679 -50.8076 73.3442 -10.3426 56.6762 7.72573 45.9199 ENERGY: 515450 2838.6408 12363.6299 6519.5663 265.0901 -120281.5492 1213.8064 0.0000 0.0000 31827.4341 -65253.3816 309.9308 -65031.6722 -65032.9964 309.9829 -199.8709 -187.9478 461511.7329 38.3472 37.4619 PRESSURE: 515500 -450.886 -24.0286 -139.02 -24.0286 -587.045 75.5964 -139.02 75.5964 -186.05 GPRESSURE: 515500 -486.767 40.7369 -14.7955 -1.69144 -577.682 -21.2858 -94.3964 99.9079 -78.6447 PRESSAVG: 515500 -36.1805 -9.3339 -59.2475 -9.3339 25.6079 69.3963 -59.2475 69.3963 14.7345 GPRESSAVG: 515500 -37.52 -9.88834 -56.1635 -12.6875 20.5591 79.2221 -67.6253 63.5199 15.2801 TIMING: 515500 CPU: 381.721, 0.0278032/step Wall: 381.721, 0.0278032/step, 1.82651 hours remaining, 81462 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: 515500 2845.1552 12415.1161 6567.2613 263.8892 -120441.2854 1326.9859 0.0000 0.0000 31807.3520 -65215.5258 309.7352 -64996.2215 -64991.5038 309.9694 -407.9935 -381.0314 461976.7188 1.3873 -0.5603 PRESSURE: 515550 58.2958 -41.5233 51.081 -41.5233 197.406 122.418 51.081 122.418 139.308 GPRESSURE: 515550 126.374 -79.5102 165.659 -10.76 198.107 151.388 144.493 201.011 146.585 PRESSAVG: 515550 -86.8337 -13.2788 90.3579 -13.2788 -23.4087 -11.1518 90.3579 -11.1518 -18.041 GPRESSAVG: 515550 -75.4815 -11.2864 97.7607 -1.72636 -31.9871 -8.54373 97.8878 -13.3196 -22.9066 ENERGY: 515550 2844.2272 12436.4401 6610.2176 239.9705 -121008.5589 1597.9527 0.0000 0.0000 31981.1653 -65298.5855 311.4278 -65080.7503 -65067.0389 309.7709 131.6699 157.0222 461146.5557 -42.7612 -43.4584 PRESSURE: 515600 -127.757 115.289 -212.042 115.289 -185.993 2.94586 -212.042 2.94586 -671.265 GPRESSURE: 515600 -266.387 112.692 -183.846 139.203 -43.4164 52.2855 -158.497 42.5934 -618.936 PRESSAVG: 515600 -85.259 22.2095 -28.6993 22.2095 32.762 -172.522 -28.6993 -172.522 -32.3822 GPRESSAVG: 515600 -91.6868 6.28245 -13.233 27.5998 41.4159 -180.942 -31.9294 -164.546 -37.9606 ENERGY: 515600 2945.6768 12328.1893 6571.7849 265.7403 -120855.8748 1465.0130 0.0000 0.0000 32018.0576 -65261.4128 311.7871 -65042.2043 -65036.6885 310.5168 -328.3383 -309.5798 460190.0358 -28.2930 -29.4105 PRESSURE: 515650 302.651 16.1145 335.167 16.1145 -112.167 -194.262 335.167 -194.262 252.522 GPRESSURE: 515650 334.031 9.56095 269.645 -32.315 44.3157 -136.728 271.374 -227.717 167.816 PRESSAVG: 515650 6.47785 -17.8756 116.109 -17.8756 -30.6727 -59.2599 116.109 -59.2599 6.26381 GPRESSAVG: 515650 7.46141 -22.5816 108.938 -28.6947 -30.7017 -54.2391 120.219 -60.0531 6.13457 ENERGY: 515650 2890.5872 12184.6944 6561.3118 263.9871 -120579.0639 1443.7219 0.0000 0.0000 32082.9699 -65151.7916 312.4192 -64934.4220 -64920.1696 310.2249 147.6689 182.0542 460527.1677 -5.9770 -5.7019 PRESSURE: 515700 -357.142 17.7489 175.569 17.7489 -15.3374 594.914 175.569 594.914 -570.484 GPRESSURE: 515700 -276.131 28.8879 88.8174 51.9763 -70.9478 489.089 165.631 425.013 -478.044 PRESSAVG: 515700 44.6262 76.3997 -86.1603 76.3997 -42.0989 -106.006 -86.1603 -106.006 -98.1085 GPRESSAVG: 515700 42.3136 85.1442 -88.7265 72.6766 -40.6563 -109.546 -87.8645 -104.105 -94.9664 ENERGY: 515700 2914.7573 12475.1144 6538.5195 286.8241 -120523.9411 1310.9323 0.0000 0.0000 31930.7860 -65067.0075 310.9372 -64844.1610 -64849.1771 310.9791 -314.3211 -275.0412 460206.2368 -31.8604 -31.1030 PRESSURE: 515750 540.653 201.769 -161.712 201.769 -41.2469 151.144 -161.712 151.144 355.851 GPRESSURE: 515750 617.228 135.186 -142.749 319.114 -1.42315 160.632 -104.391 114.875 313.453 PRESSAVG: 515750 -70.17 9.06095 20.0985 9.06095 77.5499 88.2319 20.0985 88.2319 -55.1591 GPRESSAVG: 515750 -67.3465 5.1132 17.2708 7.0571 76.8581 86.0365 28.6435 78.8987 -57.9014 ENERGY: 515750 2807.2925 12455.2130 6555.4854 274.2146 -120859.6601 1621.0877 0.0000 0.0000 32090.6818 -65055.6851 312.4943 -64833.2516 -64836.8524 311.1193 285.0857 309.7525 460326.8138 -15.9264 -16.1299 PRESSURE: 515800 356.923 -94.2799 80.2415 -94.2799 -382.464 56.8039 80.2415 56.8039 162.034 GPRESSURE: 515800 230.073 -104.582 56.7539 -82.7174 -204.519 -45.4233 -129.746 145.852 205.785 PRESSAVG: 515800 -43.293 -96.7414 -129.39 -96.7414 -99.507 -6.60009 -129.39 -6.60009 67.1123 GPRESSAVG: 515800 -46.0794 -92.0704 -130.256 -87.7821 -90.2707 -10.6947 -136.599 8.22916 63.1098 ENERGY: 515800 2848.9978 12430.3225 6547.8386 269.9517 -120436.7104 1312.8195 0.0000 0.0000 32022.3866 -65004.3938 311.8292 -64783.4097 -64782.0936 311.1587 45.4978 77.1132 460806.7013 -25.2292 -24.4134 PRESSURE: 515850 65.1755 169.318 76.8599 169.318 285.815 -257.127 76.8599 -257.127 -699.941 GPRESSURE: 515850 57.5652 7.16586 216.05 167.187 320.233 -282.266 57.5698 -131.99 -636.265 PRESSAVG: 515850 21.9334 -1.90473 162.586 -1.90473 78.5215 117.85 162.586 117.85 24.6671 GPRESSAVG: 515850 18.5992 -7.36601 158.309 -5.18641 74.1642 122.226 153.042 113.828 32.3557 ENERGY: 515850 2874.1926 12382.6923 6596.0719 271.0650 -120639.9841 1371.6724 0.0000 0.0000 32232.8112 -64911.4788 313.8783 -64689.2211 -64689.5079 311.9828 -116.3169 -86.1557 460508.9241 41.7073 41.7064 PRESSURE: 515900 -113.536 -252.801 -67.6435 -252.801 -347.531 -89.9044 -67.6435 -89.9044 77.9455 GPRESSURE: 515900 -67.2965 -301.799 -70.1777 -232.973 -293.598 -60.1296 -75.024 -70.8399 41.5156 PRESSAVG: 515900 -56.7913 -44.2152 -86.9818 -44.2152 54.1094 -11.4843 -86.9818 -11.4843 13.1107 GPRESSAVG: 515900 -49.041 -47.0658 -81.3459 -43.2442 56.4055 -10.6534 -65.0244 -5.49095 4.93736 ENERGY: 515900 2912.6346 12557.6519 6577.7335 282.3289 -120651.1628 1279.6782 0.0000 0.0000 32118.5607 -64922.5751 312.7657 -64697.2136 -64706.4078 312.7674 -127.7073 -106.4598 459495.4510 3.4763 4.1006 PRESSURE: 515950 4.98918 214.611 -226.281 214.611 -163.266 363.103 -226.281 363.103 -24.4753 GPRESSURE: 515950 25.1561 136.35 -276.332 148.19 -233.613 316.692 -183.694 282.982 105.085 PRESSAVG: 515950 10.7569 -104.105 -69.614 -104.105 20.2021 122.701 -69.614 122.701 160.055 GPRESSAVG: 515950 9.55807 -86.8239 -77.4304 -110.658 15.1287 120.096 -73.5355 122.035 162.249 ENERGY: 515950 2901.3248 12475.5042 6502.0638 264.2217 -120573.9727 1335.8262 0.0000 0.0000 32043.9996 -65051.0325 312.0397 -64833.0534 -64814.2305 312.1856 -60.9174 -34.4570 460079.1070 63.6715 62.3118 WRITING COORDINATES TO DCD FILE AT STEP 516000 WRITING COORDINATES TO RESTART FILE AT STEP 516000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 516000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 516000 -45.6378 -124.029 -37.0154 -124.029 -164.666 -115.987 -37.0154 -115.987 67.364 GPRESSURE: 516000 -24.0696 -28.6993 -136.685 -151.759 -179.596 -19.8805 8.22232 16.7978 27.5321 PRESSAVG: 516000 -131.819 -28.1732 -44.371 -28.1732 -27.1658 45.5233 -44.371 45.5233 14.7096 GPRESSAVG: 516000 -126.983 -37.0969 -44.6348 -25.5202 -29.1298 40.4547 -39.4753 53.7351 10.3044 TIMING: 516000 CPU: 395.797, 0.0281513/step Wall: 395.797, 0.0281512/step, 1.84547 hours remaining, 81586 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: 516000 2882.3401 12648.7958 6622.6040 267.5855 -120728.5048 1482.9139 0.0000 0.0000 31748.2442 -65076.0214 309.1596 -64848.6834 -64868.1331 310.8681 -47.6467 -58.7111 460663.3533 -48.0917 -48.6029 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 516000 PRESSURE: 516050 192.653 -166.49 -32.7206 -166.49 323.011 299.407 -32.7206 299.407 271.68 GPRESSURE: 516050 235.532 -133.886 -58.6503 -228.072 338.832 333.051 81.3019 301.667 318.639 PRESSAVG: 516050 -131.444 -59.9737 -105.865 -59.9737 32.6634 40.3321 -105.865 40.3321 -66.4611 GPRESSAVG: 516050 -144.035 -65.5816 -102.004 -65.3752 31.5229 49.3644 -107.399 26.9517 -54.9061 ENERGY: 516050 2859.5449 12374.0100 6509.6230 270.0219 -120532.6502 1480.7984 0.0000 0.0000 32037.2926 -65001.3594 311.9744 -64784.1192 -64767.1995 311.2984 262.4482 297.6675 460404.7181 -55.0805 -55.8059 PRESSURE: 516100 -635.371 157.318 -125.771 157.318 -13.7034 240.792 -125.771 240.792 -379.889 GPRESSURE: 516100 -561.082 209.54 -231.873 97.8168 20.1603 104.965 -232.788 174.488 -414.146 PRESSAVG: 516100 95.212 -40.9229 67.5135 -40.9229 -24.1955 40.2775 67.5135 40.2775 27.1874 GPRESSAVG: 516100 98.4353 -36.0591 74.466 -44.6702 -22.2828 26.7247 63.6756 43.0617 20.0183 ENERGY: 516100 2895.0300 12511.1503 6548.2756 264.9346 -120189.9306 1146.5816 0.0000 0.0000 31725.8984 -65098.0602 308.9420 -64877.1475 -64876.0490 310.9965 -342.9876 -318.3562 461350.6997 32.7346 32.0569 PRESSURE: 516150 293.843 -74.3857 172.502 -74.3857 -236.672 -414.845 172.502 -414.845 -208.231 GPRESSURE: 516150 271.877 -155.941 149.627 12.3432 -124.911 -319.184 32.9353 -360.468 -257.437 PRESSAVG: 516150 -61.8508 -16.1508 -122.875 -16.1508 -72.0683 -29.404 -122.875 -29.404 20.0935 GPRESSAVG: 516150 -56.1728 -18.504 -136.177 -4.53015 -72.3505 -29.1541 -115.674 -20.7012 18.4011 ENERGY: 516150 2843.6176 12506.5904 6517.9267 263.7591 -120676.0761 1519.2118 0.0000 0.0000 31853.8180 -65171.1526 310.1877 -64949.1875 -64953.5181 309.9631 -50.3535 -36.8236 459498.1321 -37.9419 -36.7074 PRESSURE: 516200 -239.887 -120.468 -88.0687 -120.468 -162.731 133.594 -88.0687 133.594 443.957 GPRESSURE: 516200 -136.484 2.97819 -45.8916 -255.288 -34.4883 133.953 -136.478 68.2554 323.302 PRESSAVG: 516200 60.6131 -112.141 14.7605 -112.141 64.1004 30.9484 14.7605 30.9484 59.2298 GPRESSAVG: 516200 60.3995 -104.008 29.3193 -123.653 70.4424 29.205 20.758 21.0568 56.2721 ENERGY: 516200 2915.9453 12517.8318 6578.3076 279.9308 -120596.6897 1429.6676 0.0000 0.0000 31875.9321 -64999.0745 310.4031 -64773.4034 -64789.8658 311.1333 13.7797 50.7768 459357.0565 61.3144 62.3713 PRESSURE: 516250 300.444 -16.5663 219.866 -16.5663 -310.809 -91.5332 219.866 -91.5332 -38.698 GPRESSURE: 516250 327.284 163.042 162.777 -151.896 -294.457 -88.3318 142.148 -230.033 39.0437 PRESSAVG: 516250 77.8705 -2.58429 -5.91768 -2.58429 -2.14476 53.0563 -5.91768 53.0563 135.191 GPRESSAVG: 516250 78.0335 -8.10027 -22.4739 -0.924278 -3.53598 49.715 -17.0482 55.9756 136.734 ENERGY: 516250 2884.6687 12554.0805 6553.5543 263.5543 -120664.6820 1387.7908 0.0000 0.0000 31768.5748 -65252.4586 309.3576 -65029.5452 -65030.3074 310.8927 -16.3544 23.9569 458870.5865 70.3055 70.4104 PRESSURE: 516300 -23.9629 -22.1881 -19.7515 -22.1881 -44.674 -72.6431 -19.7515 -72.6431 -249.394 GPRESSURE: 516300 -44.4757 97.3446 27.3621 -42.869 24.9375 -98.5838 -32.3544 -96.2791 -179.912 PRESSAVG: 516300 6.61362 78.5852 31.3435 78.5852 -88.671 -82.1433 31.3435 -82.1433 31.7306 GPRESSAVG: 516300 10.8226 82.7889 42.3457 81.2748 -87.6343 -73.5801 24.3819 -99.9722 27.9481 ENERGY: 516300 2842.6419 12480.5640 6568.6550 275.8620 -120722.5054 1553.5412 0.0000 0.0000 31873.5220 -65127.7192 310.3796 -64912.2972 -64890.0465 310.7810 -106.0104 -66.4836 459914.9443 -16.7756 -16.2879 PRESSURE: 516350 -348.056 -304.152 178.145 -304.152 -417.851 275.676 178.145 275.676 38.8664 GPRESSURE: 516350 -202.711 -392.64 256.767 -247.725 -528.034 224.619 164.9 260.914 96.3767 PRESSAVG: 516350 -61.4716 -72.4081 176.427 -72.4081 -51.5047 87.9891 176.427 87.9891 72.8638 GPRESSAVG: 516350 -61.3027 -79.1192 180.21 -68.5658 -50.5148 80.8417 181.852 92.6457 66.7159 ENERGY: 516350 2954.8089 12460.2476 6563.7321 268.5189 -120483.0746 1231.3878 0.0000 0.0000 31923.0644 -65081.3149 310.8620 -64855.0146 -64870.6824 311.3975 -242.3467 -211.4559 460664.0966 -13.3708 -15.0339 PRESSURE: 516400 399.535 -122.106 -51.9319 -122.106 108.539 -58.0228 -51.9319 -58.0228 821.592 GPRESSURE: 516400 265.192 -209.292 113.443 -170.556 227.379 -82.2434 -112.264 -113.234 860.65 PRESSAVG: 516400 -18.2906 -192.547 23.9021 -192.547 -21.7739 -25.835 23.9021 -25.835 -22.6796 GPRESSAVG: 516400 -29.4441 -197.192 21.1828 -190.84 -22.963 -14.6209 33.6501 -28.0108 -13.2367 ENERGY: 516400 2974.1777 12454.7983 6498.3272 262.5322 -120761.6270 1683.1263 0.0000 0.0000 31689.9391 -65198.7262 308.5919 -64975.9289 -64977.0378 311.0278 443.2221 451.0735 460553.8771 -20.9147 -21.8813 PRESSURE: 516450 7.8894 -61.158 269.039 -61.158 220.298 -0.946228 269.039 -0.946228 471.771 GPRESSURE: 516450 44.2195 -305.311 349.681 80.8674 226.938 -22.8851 166.419 -22.3437 523.457 PRESSAVG: 516450 95.3056 -50.6154 -44.9624 -50.6154 12.8407 113.998 -44.9624 113.998 -72.7987 GPRESSAVG: 516450 95.6168 -47.792 -48.858 -45.8881 15.1505 109.377 -42.5334 120.948 -78.23 ENERGY: 516450 2872.6605 12478.2293 6523.6505 252.1058 -120959.6147 1644.0110 0.0000 0.0000 32010.5824 -65178.3753 311.7143 -64957.8200 -64950.7916 310.4011 233.3195 264.8715 459882.2742 11.7825 10.8458 PRESSURE: 516500 407.899 261.012 -276.137 261.012 218.709 62.0989 -276.137 62.0989 -64.4896 GPRESSURE: 516500 443.534 281.506 -298.318 118.997 68.2788 8.53711 -302.746 -36.0427 141.533 PRESSAVG: 516500 -18.1276 82.6893 -37.8299 82.6893 80.96 -32.6892 -37.8299 -32.6892 161.741 GPRESSAVG: 516500 -2.6483 71.9805 -38.2506 92.1926 69.1373 -33.0881 -41.0267 -35.4474 157.47 TIMING: 516500 CPU: 409.716, 0.027839/step Wall: 409.716, 0.027839/step, 1.82113 hours remaining, 81481 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: 516500 2881.1311 12544.7988 6558.5242 269.3662 -120691.3494 1444.3539 0.0000 0.0000 31819.6102 -65173.5650 309.8546 -64950.6348 -64952.0206 311.0031 187.3727 217.7819 459979.3349 74.8577 74.6529 PRESSURE: 516550 -42.2135 -294.121 -227.851 -294.121 -362.276 9.57034 -227.851 9.57034 -200.418 GPRESSURE: 516550 -95.3898 -218.152 -267.772 -134.044 -323.521 23.8705 -203.71 24.7076 -120.222 PRESSAVG: 516550 2.74067 -27.0637 -186.971 -27.0637 -96.0847 -8.92186 -186.971 -8.92186 -38.7539 GPRESSAVG: 516550 -8.04321 -24.9781 -195.062 -40.2182 -86.684 -8.95702 -183.292 -18.7261 -29.3567 ENERGY: 516550 2921.2651 12381.5914 6556.3384 245.9517 -120513.4288 1180.3323 0.0000 0.0000 31986.1045 -65241.8454 311.4759 -65021.2705 -65013.2333 310.3698 -201.6358 -179.7107 459489.3248 -44.0326 -41.3613 PRESSURE: 516600 -146.932 -3.88534 28.618 -3.88534 -39.0312 -92.5259 28.618 -92.5259 748.158 GPRESSURE: 516600 8.84846 65.019 38.5046 162.595 -141.017 -105.423 -32.485 -31.2219 710.544 PRESSAVG: 516600 8.5962 -90.9578 3.82454 -90.9578 119.321 47.0019 3.82454 47.0019 69.4398 GPRESSAVG: 516600 8.76632 -81.427 11.2009 -82.4845 120.381 41.0136 -8.36609 49.6275 65.3564 ENERGY: 516600 2901.8350 12511.6467 6604.5212 256.1910 -121043.0696 1495.8504 0.0000 0.0000 31921.3159 -65351.7095 310.8450 -65130.1188 -65128.9265 310.2979 187.3981 192.7920 458879.3796 65.7856 64.8345 PRESSURE: 516650 5.946 -4.86721 20.3072 -4.86721 411.893 111.598 20.3072 111.598 -212.432 GPRESSURE: 516650 -25.3464 88.0766 41.213 -16.2457 343.35 37.5963 123.496 38.4278 -55.3188 PRESSAVG: 516650 -31.3469 23.7029 68.7675 23.7029 -92.9299 -57.7081 68.7675 -57.7081 -90.2663 GPRESSAVG: 516650 -32.2635 19.8639 55.1234 16.3225 -96.1207 -59.9954 74.9687 -55.3981 -83.1848 ENERGY: 516650 2845.5657 12233.7771 6546.3266 253.7186 -120608.6730 1343.3296 0.0000 0.0000 31959.2315 -65426.7239 311.2142 -65207.8104 -65200.1839 309.9570 68.4691 87.5616 459426.9203 -71.5144 -70.5230 PRESSURE: 516700 -349.531 -113.395 -354.182 -113.395 186.214 -220.884 -354.182 -220.884 14.0477 GPRESSURE: 516700 -287.919 -129.627 -372.878 -92.5533 293.221 -298.834 -197.036 -188.455 -50.916 PRESSAVG: 516700 -59.9677 78.2676 21.963 78.2676 -81.1026 11.5345 21.963 11.5345 72.8181 GPRESSAVG: 516700 -56.1443 72.6343 23.7152 85.4564 -78.1115 19.9792 26.7277 7.07156 66.6525 ENERGY: 516700 2874.3961 12378.1963 6548.2382 258.9094 -120754.7773 1439.8221 0.0000 0.0000 31958.5208 -65296.6943 311.2073 -65073.2418 -65082.6080 310.1084 -49.7564 -15.2048 459210.9853 -22.7508 -22.5345 PRESSURE: 516750 27.4994 -233.759 -132.072 -233.759 -428.892 -5.73095 -132.072 -5.73095 -383.937 GPRESSURE: 516750 -24.0505 -163.158 -261.762 -127.33 -388.314 11.4266 -185.802 55.2367 -309.05 PRESSAVG: 516750 51.7149 79.8617 -38.1701 79.8617 -56.5212 -48.5848 -38.1701 -48.5848 43.2939 GPRESSAVG: 516750 45.7603 80.5549 -42.6102 72.2317 -49.5407 -49.4983 -41.4848 -44.4934 45.9051 ENERGY: 516750 2892.8591 12536.2021 6567.6103 252.4911 -120811.7506 1472.5160 0.0000 0.0000 31815.0320 -65275.0399 309.8100 -65056.1083 -65047.2447 309.2273 -261.7765 -240.4715 459952.5839 12.8292 14.0416 PRESSURE: 516800 -339.517 -131.578 -6.51923 -131.578 202.633 73.4777 -6.51923 73.4777 399.013 GPRESSURE: 516800 -207.795 -157.808 -62.8509 -242.843 60.4994 54.6575 -6.00165 -79.4604 481.342 PRESSAVG: 516800 -113.89 -23.5266 -5.97058 -23.5266 38.8602 44.3959 -5.97058 44.3959 -48.139 GPRESSAVG: 516800 -107.399 -26.6097 -9.11909 -14.3865 29.5288 43.6246 -6.46532 34.6993 -44.1754 ENERGY: 516800 2808.2803 12432.8225 6568.9963 253.0907 -120929.3363 1546.1355 0.0000 0.0000 32071.2943 -65248.7168 312.3055 -65034.6862 -65007.9340 310.6880 87.3765 111.3489 460104.3395 -41.0562 -40.6817 PRESSURE: 516850 -655.669 189.544 -109.835 189.544 -139.295 106.493 -109.835 106.493 2.44811 GPRESSURE: 516850 -603.27 233.439 -102.893 182.218 -42.1355 197.197 37.2542 31.8244 -42.8024 PRESSAVG: 516850 121.2 42.6218 -46.4803 42.6218 20.3654 127.789 -46.4803 127.789 51.7617 GPRESSAVG: 516850 118.284 44.3461 -42.9914 32.7818 26.1475 123.671 -40.7596 132.371 55.4528 ENERGY: 516850 2940.7231 12404.9789 6561.8861 275.8745 -121023.5281 1440.0656 0.0000 0.0000 32078.9214 -65321.0784 312.3797 -65100.1662 -65099.1223 310.5640 -264.1720 -229.4025 459265.3861 64.4424 66.6281 PRESSURE: 516900 -144.356 194.283 -212.621 194.283 49.4603 -129.595 -212.621 -129.595 -440.003 GPRESSURE: 516900 -108.234 147.662 -240.802 131.715 -7.24506 -182.973 -169.914 -21.6971 -371.078 PRESSAVG: 516900 -91.1104 -24.717 -59.2622 -24.717 68.5167 10.8787 -59.2622 10.8787 -17.1976 GPRESSAVG: 516900 -89.4415 -19.9216 -55.0235 -16.9175 74.9922 19.4108 -60.6247 13.1938 -23.7576 ENERGY: 516900 2869.9578 12468.7978 6565.2235 268.0776 -120984.6875 1472.2387 0.0000 0.0000 31815.8914 -65524.5007 309.8184 -65298.5557 -65314.3981 310.2906 -178.2992 -162.1857 459310.2098 -13.2638 -12.7356 PRESSURE: 516950 187.026 -201.921 99.9157 -201.921 15.911 -103.78 99.9157 -103.78 -404.74 GPRESSURE: 516950 180.591 -222.249 138.096 -203.847 23.7048 -164.508 79.0837 41.9412 -349.502 PRESSAVG: 516950 -8.48056 17.4908 -86.2469 17.4908 -2.37041 -13.0011 -86.2469 -13.0011 -39.2313 GPRESSAVG: 516950 -7.64197 13.7896 -88.0458 13.2504 -5.08856 -14.0637 -86.4859 -8.60269 -29.2085 ENERGY: 516950 2924.5395 12296.2947 6561.3826 254.9732 -120606.3344 1312.2706 0.0000 0.0000 31864.1986 -65392.6752 310.2888 -65172.5697 -65170.5915 309.0016 -67.2677 -48.4019 459720.8342 -16.6941 -13.9797 WRITING COORDINATES TO DCD FILE AT STEP 517000 WRITING COORDINATES TO RESTART FILE AT STEP 517000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 517000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 517000 2.07143 117.856 -136.707 117.856 -45.2046 -29.5628 -136.707 -29.5628 -4.5775 GPRESSURE: 517000 -51.4256 68.3232 -172.119 135.708 151.787 41.8515 71.604 -24.3309 -64.7975 PRESSAVG: 517000 74.3886 117.543 -152.66 117.543 -59.9987 -49.006 -152.66 -49.006 -31.9449 GPRESSAVG: 517000 75.1891 114.597 -156.719 114.386 -59.546 -44.7913 -156.523 -56.1985 -34.2512 TIMING: 517000 CPU: 423.732, 0.0280321/step Wall: 423.732, 0.0280321/step, 1.82988 hours remaining, 81474 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: 517000 3006.8593 12418.3659 6577.6429 271.9838 -121231.0031 1642.0595 0.0000 0.0000 31915.6284 -65398.4633 310.7896 -65176.5331 -65177.5578 309.9399 -15.9036 11.8546 459121.8138 -5.8517 -6.2027 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 517000 PRESSURE: 517050 -35.5575 125.13 30.98 125.13 -81.4377 -165.188 30.98 -165.188 152.946 GPRESSURE: 517050 78.6382 145.939 -130.232 184.125 -84.1816 -292.631 20.7239 -169.789 85.0686 PRESSAVG: 517050 39.3066 105.123 -58.4799 105.123 29.0934 -12.1908 -58.4799 -12.1908 14.6522 GPRESSAVG: 517050 45.4264 110.836 -56.9792 104.53 38.1179 -20.816 -54.347 -9.99544 3.72516 ENERGY: 517050 2970.4597 12513.6808 6562.4307 259.0501 -121243.6043 1726.4330 0.0000 0.0000 31905.1811 -65306.3689 310.6879 -65083.3777 -65088.1809 310.3574 11.9836 26.5084 459236.3432 27.6840 29.0898 PRESSURE: 517100 -76.8359 -142.288 56.0466 -142.288 -271.281 -92.0553 56.0466 -92.0553 -74.8004 GPRESSURE: 517100 -9.11968 -227.668 172.79 -36.6945 -240.447 -168.343 -13.1412 -33.9489 -83.3067 PRESSAVG: 517100 -35.04 25.9666 -92.2704 25.9666 -26.4377 -8.88269 -92.2704 -8.88269 101.962 GPRESSAVG: 517100 -37.2985 29.1031 -86.6389 20.841 -32.165 -4.93849 -106.32 -0.208477 105.344 ENERGY: 517100 2914.2193 12501.6958 6544.2789 271.7039 -120830.0180 1432.6858 0.0000 0.0000 31904.7972 -65260.6372 310.6841 -65036.3748 -65043.1232 310.4427 -140.9723 -110.9576 460355.0290 13.4946 11.9600 PRESSURE: 517150 238.559 218.03 66.9527 218.03 171.308 -48.676 66.9527 -48.676 -350.266 GPRESSURE: 517150 269.369 127.633 99.917 118.682 174.69 -76.6582 113.889 -177.924 -323.247 PRESSAVG: 517150 -23.0696 -2.16021 9.28142 -2.16021 29.9556 -43.5291 9.28142 -43.5291 -28.1847 GPRESSAVG: 517150 -21.265 -13.013 5.39426 -2.87119 34.2166 -41.6327 24.8348 -41.2997 -25.7574 ENERGY: 517150 2949.4259 12600.0169 6518.2170 270.2183 -120978.9586 1565.5382 0.0000 0.0000 31795.0634 -65280.4788 309.6156 -65053.9709 -65069.0690 310.4426 19.8672 40.2709 459908.6614 -7.0996 -4.2686 PRESSURE: 517200 -255.398 270.839 269.05 270.839 -617.031 45.3407 269.05 45.3407 303.457 GPRESSURE: 517200 -155.26 290.449 261.941 321.037 -643.223 -27.5105 153.823 -32.3769 305.648 PRESSAVG: 517200 -77.8199 153.477 -46.478 153.477 2.3169 7.02757 -46.478 7.02757 65.2205 GPRESSAVG: 517200 -69.4686 157.809 -47.42 141.384 -0.500025 4.47934 -51.5316 0.532507 61.617 ENERGY: 517200 2925.4915 12512.2204 6515.7639 272.2433 -120618.7076 1433.3060 0.0000 0.0000 31687.7283 -65271.9543 308.5704 -65048.8783 -65052.0653 309.9188 -189.6576 -164.2782 460671.5714 -3.4275 -2.7839 PRESSURE: 517250 -122.432 305.361 -337.272 305.361 -210.975 -280.337 -337.272 -280.337 86.8598 GPRESSURE: 517250 -60.7203 257.806 -227.261 368.013 -211.03 -339.738 -275.824 -56.943 139.581 PRESSAVG: 517250 87.9056 -66.5247 -83.8708 -66.5247 -85.1476 -6.31851 -83.8708 -6.31851 15.8494 GPRESSAVG: 517250 89.5218 -66.2054 -77.5365 -55.1302 -80.9164 -6.38913 -77.2426 3.51641 11.9248 ENERGY: 517250 2965.3906 12435.1070 6541.3825 247.1465 -120785.7066 1487.2002 0.0000 0.0000 31798.0526 -65311.4272 309.6447 -65089.1053 -65087.4426 309.6333 -82.1825 -44.0564 460670.1064 6.2025 6.8434 PRESSURE: 517300 510.918 121.323 -112.654 121.323 453.607 -57.5283 -112.654 -57.5283 -13.4909 GPRESSURE: 517300 469.629 193.41 -118.584 45.7358 462.918 -93.2963 -1.62682 8.62722 147.083 PRESSAVG: 517300 -38.2238 81.5908 -55.39 81.5908 -15.7156 45.216 -55.39 45.216 -65.4897 GPRESSAVG: 517300 -41.7365 86.0913 -54.3599 80.7228 -18.6089 49.2821 -61.5884 46.2174 -54.6586 ENERGY: 517300 2878.7788 12512.1858 6522.0096 287.8487 -120910.6086 1658.3117 0.0000 0.0000 31859.4440 -65192.0300 310.2425 -64967.7681 -64974.6743 310.8766 317.0113 359.8766 460015.5887 -39.8097 -38.3347 PRESSURE: 517350 302.352 -69.2438 174.574 -69.2438 137.313 144.139 174.574 144.139 545.541 GPRESSURE: 517350 358.063 -211.174 138.997 -4.18094 125.973 153.207 133.518 254.354 546.697 PRESSAVG: 517350 -6.42232 55.4818 23.2526 55.4818 47.2818 -2.96847 23.2526 -2.96847 57.1409 GPRESSAVG: 517350 -5.34385 53.2659 13.1841 49.7253 52.2694 -17.7322 27.5401 -4.99069 52.656 ENERGY: 517350 2960.9048 12409.9053 6567.2666 268.5228 -120860.7093 1642.4426 0.0000 0.0000 31785.2304 -65226.4367 309.5198 -65004.4211 -65002.0322 310.9171 328.4020 343.5776 460162.9498 32.6668 33.1939 PRESSURE: 517400 -301.433 113.034 -333.124 113.034 260.03 31.1763 -333.124 31.1763 107.974 GPRESSURE: 517400 -298.663 249.236 -374.032 178.885 248.759 -21.4546 -319.165 98.2482 186.637 PRESSAVG: 517400 -30.9181 1.37113 24.2912 1.37113 -49.7733 118.082 24.2912 118.082 -53.9466 GPRESSAVG: 517400 -37.6919 -3.38427 30.9378 4.57171 -55.4632 130.511 28.1937 114.469 -43.3803 ENERGY: 517400 2824.7027 12412.1007 6508.3976 258.7518 -120997.8876 1633.4670 0.0000 0.0000 31960.8883 -65399.5795 311.2303 -65173.1781 -65188.4413 310.0777 22.1903 45.5777 461465.9349 -44.8793 -45.5118 PRESSURE: 517450 285.976 71.2993 -224.974 71.2993 356.655 114.026 -224.974 114.026 -211.01 GPRESSURE: 517450 215.766 154.791 -130.535 134.952 282.064 240.028 -238.822 64.4953 -59.922 PRESSAVG: 517450 -124.304 -15.446 26.4158 -15.446 30.5676 -15.8988 26.4158 -15.8988 141.933 GPRESSAVG: 517450 -124.981 -8.86336 23.4055 -16.807 30.2864 -23.0098 19.2848 -6.23869 137.321 ENERGY: 517450 2931.8160 12390.8388 6516.8853 248.9524 -121111.3128 1758.3947 0.0000 0.0000 31869.7902 -65394.6354 310.3432 -65168.4775 -65187.0822 309.8556 143.8737 145.9692 461300.9496 16.0654 14.2088 PRESSURE: 517500 128.214 82.8072 -103.469 82.8072 -343.479 -130.34 -103.469 -130.34 -122.984 GPRESSURE: 517500 187.798 32.6663 -181.358 -40.1242 -287.632 -216.02 -100.225 -56.4745 -158.043 PRESSAVG: 517500 -125.184 -14.8609 -120.082 -14.8609 61.6102 -27.9671 -120.082 -27.9671 -55.3233 GPRESSAVG: 517500 -123.105 -10.3239 -121.053 -29.3814 61.4703 -38.8621 -109.446 -30.2583 -55.746 TIMING: 517500 CPU: 437.733, 0.0280008/step Wall: 437.733, 0.0280008/step, 1.82394 hours remaining, 81477 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: 517500 2880.8585 12412.1148 6559.0193 251.3319 -121005.5219 1792.1034 0.0000 0.0000 31744.7066 -65365.3873 309.1252 -65143.8271 -65142.7893 310.3110 -112.7495 -85.9592 460772.1634 -39.6325 -39.1269 PRESSURE: 517550 -69.2297 -115.233 -81.875 -115.233 -304.263 -115.522 -81.875 -115.522 -305.687 GPRESSURE: 517550 -109.727 -64.7911 63.5125 -75.926 -258.477 -137.218 -151.999 14.9329 -193.613 PRESSAVG: 517550 27.902 -2.70558 -45.8469 -2.70558 -57.4816 39.2247 -45.8469 39.2247 -39.8412 GPRESSAVG: 517550 19.2351 4.82632 -47.84 4.83483 -54.1511 51.579 -57.7152 38.0179 -39.3931 ENERGY: 517550 2883.2633 12290.5280 6514.4625 248.1028 -120717.8914 1387.5544 0.0000 0.0000 31934.2433 -65459.7371 310.9709 -65240.8687 -65229.3164 309.6171 -226.3930 -187.2720 460852.5617 -23.1403 -24.7697 PRESSURE: 517600 -79.2711 -40.8485 -92.6607 -40.8485 -75.5316 -221.53 -92.6607 -221.53 -195.529 GPRESSURE: 517600 -79.2205 -26.1398 -78.2425 -235.267 62.1218 -218.363 -68.9409 -75.7303 -225.42 PRESSAVG: 517600 -77.3592 50.0237 34.6572 50.0237 -68.6771 75.8443 34.6572 75.8443 -39.1363 GPRESSAVG: 517600 -74.1746 30.8284 31.1045 52.1219 -63.5008 79.0213 43.5246 76.0177 -47.5744 ENERGY: 517600 2850.3776 12342.9081 6532.2095 250.2967 -120602.6179 1277.7099 0.0000 0.0000 31748.0698 -65601.0463 309.1580 -65379.9726 -65379.5444 308.4674 -116.7773 -80.8395 459959.1044 -61.7242 -61.7499 PRESSURE: 517650 503.325 -98.1144 321.056 -98.1144 258.742 155.315 321.056 155.315 99.1877 GPRESSURE: 517650 472.076 -62.9065 291.419 -39.2576 258.639 -9.3839 176.387 92.6752 105.642 PRESSAVG: 517650 77.9083 -76.468 84.4372 -76.468 27.2991 19.0973 84.4372 19.0973 51.3009 GPRESSAVG: 517650 68.9182 -74.8338 90.775 -75.7438 24.7545 11.4375 75.8099 2.48313 56.3209 ENERGY: 517650 2861.7588 12459.2382 6542.4730 253.0863 -121141.6711 1728.3942 0.0000 0.0000 31654.9681 -65641.7525 308.2513 -65419.3227 -65423.0726 308.9864 287.0848 278.7855 459628.5511 52.1694 49.9979 PRESSURE: 517700 115.265 187.596 44.5696 187.596 38.6347 -21.0869 44.5696 -21.0869 -188.545 GPRESSURE: 517700 305.083 140.899 59.6434 59.1237 -92.0669 -17.8579 -12.5025 87.9198 -186.703 PRESSAVG: 517700 -30.8057 -59.4442 61.722 -59.4442 -12.4489 -81.3251 61.722 -81.3251 -21.2224 GPRESSAVG: 517700 -20.2758 -52.9767 58.2081 -65.3266 -15.1011 -79.4483 71.6905 -76.1771 -27.261 ENERGY: 517700 2920.5281 12327.6973 6534.4782 264.2987 -120998.1331 1509.2593 0.0000 0.0000 31800.0735 -65641.7981 309.6644 -65413.6868 -65442.6052 308.8177 -11.5486 8.7712 460639.3634 -21.4924 -20.8793 PRESSURE: 517750 -410.156 -113.14 88.1937 -113.14 -500.628 -37.1381 88.1937 -37.1381 -589.684 GPRESSURE: 517750 -509.335 -32.8832 61.9911 -67.5263 -440.306 -29.7847 94.5368 -2.79402 -570.514 PRESSAVG: 517750 86.0605 -108.656 19.3173 -108.656 -22.3639 -15.7028 19.3173 -15.7028 3.74866 GPRESSAVG: 517750 78.6543 -111.972 17.3858 -100.403 -25.9021 -21.5577 22.0425 -8.8275 8.06617 ENERGY: 517750 2914.9002 12470.8050 6569.3846 266.1643 -120688.1387 1214.3245 0.0000 0.0000 31651.7624 -65600.7978 308.2201 -65381.9181 -65374.8362 309.2377 -500.1562 -506.7181 462325.2624 22.4817 20.2728 PRESSURE: 517800 -39.2538 50.1716 -48.606 50.1716 271.526 -84.0325 -48.606 -84.0325 -74.1183 GPRESSURE: 517800 112.252 29.4164 -125.04 21.2353 172.456 -95.4116 27.0242 -48.268 -90.4004 PRESSAVG: 517800 -2.66301 5.24076 67.172 5.24076 -81.7972 -130.26 67.172 -130.26 14.4419 GPRESSAVG: 517800 0.881909 2.68156 73.377 9.43791 -85.7469 -130.182 58.0099 -130.51 4.13969 ENERGY: 517800 2817.5196 12457.9627 6523.7302 257.5913 -121126.3601 1630.5700 0.0000 0.0000 31703.7917 -65735.1947 308.7268 -65515.7662 -65510.9256 308.3191 52.7179 64.7690 460261.4260 -23.3395 -26.9084 PRESSURE: 517850 -134.148 -289.424 157.602 -289.424 -116.033 56.7882 157.602 56.7882 26.6442 GPRESSURE: 517850 -30.7381 -276.97 101.67 -246.087 -134.885 60.5552 148.32 135.552 17.6186 PRESSAVG: 517850 -16.8359 -53.7166 -4.32206 -53.7166 45.7252 120.24 -4.32206 120.24 71.2028 GPRESSAVG: 517850 -15.0033 -49.7253 -7.3679 -54.3367 50.0879 118.356 4.84179 119.779 70.6067 ENERGY: 517850 2857.4775 12381.8174 6555.2721 273.3446 -121026.2964 1387.4501 0.0000 0.0000 31816.5980 -65754.3369 309.8253 -65535.4455 -65530.6494 308.9378 -74.5122 -49.3347 460484.7787 33.3640 35.2304 PRESSURE: 517900 168.685 69.5365 76.3789 69.5365 306.205 -277.697 76.3789 -277.697 163.276 GPRESSURE: 517900 186.52 169.591 69.8726 150.054 275.345 -208.061 -9.01227 -108.247 171.992 PRESSAVG: 517900 -5.1379 -53.6765 -47.8073 -53.6765 56.3977 18.4592 -47.8073 18.4592 56.2217 GPRESSAVG: 517900 -4.21901 -58.144 -58.7086 -52.8995 47.7731 30.1091 -51.4103 24.3964 52.9347 ENERGY: 517900 2835.1233 12398.5058 6531.0346 282.0814 -121293.3032 1637.7313 0.0000 0.0000 31816.7998 -65792.0271 309.8272 -65574.3680 -65564.5637 308.7751 212.7221 211.2856 459388.6792 35.8272 32.1629 PRESSURE: 517950 105.133 -60.3835 44.9939 -60.3835 8.79996 218.89 44.9939 218.89 49.268 GPRESSURE: 517950 131.904 21.9256 174.366 91.3959 128.607 76.6038 74.8425 229.731 -21.2123 PRESSAVG: 517950 35.2614 -91.8438 58.254 -91.8438 -7.46502 78.8386 58.254 78.8386 0.448724 GPRESSAVG: 517950 30.7387 -95.5404 69.7806 -89.1615 -5.00681 68.648 70.1096 74.4314 0.883984 ENERGY: 517950 2876.1183 12225.1465 6512.6552 254.5488 -121326.2794 1656.4478 0.0000 0.0000 32087.2310 -65714.1318 312.4607 -65495.3873 -65489.9524 309.1617 54.4005 79.7663 460229.0540 9.4150 8.8720 WRITING COORDINATES TO DCD FILE AT STEP 518000 WRITING COORDINATES TO RESTART FILE AT STEP 518000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 518000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 518000 434.174 1.73396 -128.6 1.73396 -37.5998 259.321 -128.6 259.321 -152.309 GPRESSURE: 518000 473.068 -42.4061 -183.05 -122.636 -29.8621 338.81 -107.859 307.889 -164.152 PRESSAVG: 518000 -75.3373 70.0519 -5.1211 70.0519 -62.3174 22.7309 -5.1211 22.7309 -32.982 GPRESSAVG: 518000 -78.7775 75.401 -13.1112 72.108 -62.8126 25.7829 -16.0638 15.5296 -35.8909 TIMING: 518000 CPU: 451.721, 0.0279776/step Wall: 451.721, 0.0279776/step, 1.81854 hours remaining, 81580 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: 518000 2896.9467 12488.9260 6531.2216 265.9659 -121122.1096 1617.6550 0.0000 0.0000 31729.1540 -65592.2403 308.9738 -65378.1166 -65355.6565 308.9954 81.4216 93.0180 460958.0137 -56.8789 -59.1603 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 518000 PRESSURE: 518050 -11.3216 -173.112 -220.298 -173.112 143.528 150.236 -220.298 150.236 -306.927 GPRESSURE: 518050 40.2303 -214.497 -310.724 -58.0171 133.864 -23.9331 -94.9356 178.61 -254.977 PRESSAVG: 518050 39.2998 -82.5995 -18.7334 -82.5995 37.2374 115.108 -18.7334 115.108 -11.2955 GPRESSAVG: 518050 43.1097 -95.2682 -21.0381 -80.0627 38.6656 109.441 -14.9548 126.112 -17.4226 ENERGY: 518050 2907.4651 12278.0561 6578.8533 259.7561 -121309.2653 1814.4991 0.0000 0.0000 32092.1381 -65378.4973 312.5084 -65158.0157 -65156.9157 310.1568 -58.2400 -26.9611 459976.7195 21.7472 21.4509 PRESSURE: 518100 -207.655 155.91 -14.3848 155.91 28.4787 164.703 -14.3848 164.703 -40.8908 GPRESSURE: 518100 -165.736 130.658 65.9435 172.658 -48.9895 119.807 0.759892 180.472 43.7356 PRESSAVG: 518100 -56.9696 -97.4015 -108.688 -97.4015 73.329 -9.46446 -108.688 -9.46446 -4.10354 GPRESSAVG: 518100 -53.1277 -96.6695 -96.1557 -96.1682 62.475 -10.3583 -115.62 -8.01047 -1.96499 ENERGY: 518100 2960.8559 12496.6387 6550.0709 270.2907 -120971.4640 1622.2854 0.0000 0.0000 31734.9792 -65336.3430 309.0305 -65114.8114 -65113.6758 310.4139 -73.3558 -56.9966 460889.6166 4.0853 2.4608 PRESSURE: 518150 20.4498 180.212 -109.879 180.212 -542.238 243.351 -109.879 243.351 210.296 GPRESSURE: 518150 68.0598 86.9964 -154.444 81.1837 -497.206 251.561 -142.627 290.683 218.342 PRESSAVG: 518150 79.0184 115.401 -132.244 115.401 42.1919 25.7896 -132.244 25.7896 -8.28709 GPRESSAVG: 518150 73.2623 114.936 -136.582 115.419 51.2826 20.0412 -125.681 30.058 -9.60835 ENERGY: 518150 2806.9305 12392.6603 6608.3286 266.8495 -120610.2489 1307.2720 0.0000 0.0000 31828.7422 -65399.4659 309.9435 -65176.8767 -65177.3520 310.1823 -103.8306 -70.2682 461715.0797 37.6411 38.3122 PRESSURE: 518200 -112.171 -415.624 170.869 -415.624 -357.56 -121.478 170.869 -121.478 0.0499053 GPRESSURE: 518200 -62.3473 -530.11 77.7296 -379.093 -283.17 -167.697 68.8301 -127.595 -58.4083 PRESSAVG: 518200 -105.235 19.3999 -33.3379 19.3999 27.8886 35.3071 -33.3379 35.3071 -97.5957 GPRESSAVG: 518200 -103.535 28.2609 -32.5677 16.5515 24.2473 26.7287 -37.4329 36.688 -93.2467 ENERGY: 518200 2881.6015 12508.1005 6598.8880 279.1401 -120867.0243 1542.8713 0.0000 0.0000 31712.6208 -65343.8021 308.8128 -65122.8086 -65119.4062 310.0808 -156.5606 -134.6418 460590.2823 -58.3140 -57.5115 PRESSURE: 518250 311.804 7.28206 173.845 7.28206 -419.288 -28.536 173.845 -28.536 110.379 GPRESSURE: 518250 245.605 109.493 91.3136 113.174 -415.989 65.0153 128.203 -113.184 288.902 PRESSAVG: 518250 -32.0067 21.0261 -24.6741 21.0261 28.7658 1.3265 -24.6741 1.3265 10.7073 GPRESSAVG: 518250 -35.7905 18.1482 -15.6669 25.2096 26.8158 20.359 -27.5196 -13.3234 11.7136 ENERGY: 518250 2861.1855 12497.5887 6540.6912 244.0969 -120964.3300 1547.6959 0.0000 0.0000 31862.9962 -65410.0755 310.2771 -65185.7122 -65194.5348 310.6891 0.9649 39.5061 460490.0058 2.4888 0.9130 PRESSURE: 518300 -268.286 245.436 7.13622 245.436 -70.8185 171.911 7.13622 171.911 -123.278 GPRESSURE: 518300 -267.227 27.58 -11.3751 159.793 -26.2396 49.4227 -112.95 224.212 -113.722 PRESSAVG: 518300 49.6093 -25.8517 8.3032 -25.8517 -27.3696 2.5823 8.3032 2.5823 -76.501 GPRESSAVG: 518300 43.8775 -28.4207 -1.61125 -18.5082 -26.6528 -4.38133 10.3338 -0.294234 -81.2406 ENERGY: 518300 2857.0121 12430.5350 6578.5176 268.5496 -120868.0973 1555.9875 0.0000 0.0000 31717.9115 -65459.5841 308.8643 -65237.5683 -65239.8587 309.1529 -154.1274 -135.7296 461324.8812 -18.0871 -21.3386 PRESSURE: 518350 -34.9498 36.26 -36.7041 36.26 237.193 132.032 -36.7041 132.032 -38.5647 GPRESSURE: 518350 50.4873 87.8984 -57.2862 70.4189 213.514 122.25 -59.6513 189.233 -13.6868 PRESSAVG: 518350 -30.3661 -44.903 55.193 -44.903 -69.3867 -21.5756 55.193 -21.5756 -31.8715 GPRESSAVG: 518350 -28.9128 -48.7347 72.8979 -50.0131 -70.2793 -17.1865 40.9711 -19.9749 -38.9006 ENERGY: 518350 2834.5037 12415.2227 6566.1167 273.8832 -120946.4649 1522.1380 0.0000 0.0000 31763.7952 -65570.8055 309.3111 -65347.5345 -65352.4452 308.8709 54.5595 83.4381 461568.8150 -43.8748 -46.0309 LDB: TIME 469.072 LOAD: AVG 2.56574 MAX 2.72801 PROXIES: TOTAL 426 MAXPE 7 MAXPATCH 8 None 0.655093 LDB: TIME 469.075 LOAD: AVG 2.56574 MAX 2.61637 PROXIES: TOTAL 446 MAXPE 9 MAXPATCH 9 Refine 0.655093 PRESSURE: 518400 261.434 -85.7261 57.1329 -85.7261 -125.458 -26.9745 57.1329 -26.9745 242.861 GPRESSURE: 518400 224.691 47.8905 28.1362 -53.7157 -74.1049 -14.8936 1.20851 -4.65122 219.286 PRESSAVG: 518400 7.52559 -20.6197 -7.32702 -20.6197 0.468098 79.9176 -7.32702 79.9176 67.698 GPRESSAVG: 518400 11.7831 -22.677 -19.84 -12.9222 4.09211 76.1179 5.30289 85.1402 66.0209 ENERGY: 518400 2865.6451 12433.6860 6540.9685 261.7190 -121150.2215 1688.8040 0.0000 0.0000 31669.9887 -65689.4102 308.3976 -65463.3415 -65480.8604 309.3640 126.2787 123.2910 460091.7872 25.2306 27.2987 PRESSURE: 518450 -245.847 50.9897 -415.125 50.9897 -215.636 97.7453 -415.125 97.7453 154.615 GPRESSURE: 518450 -149.996 -106.032 -373.22 87.4279 -195.017 -2.04864 -503.321 127.827 109.891 PRESSAVG: 518450 -23.7106 -89.3142 10.7674 -89.3142 17.5274 39.8947 10.7674 39.8947 -20.6047 GPRESSAVG: 518450 -30.3321 -93.2271 15.3524 -96.2841 16.0391 47.6088 11.5069 31.9686 -6.97306 ENERGY: 518450 2907.1238 12354.9036 6388.9734 260.4732 -120756.3432 1464.3001 0.0000 0.0000 31706.8594 -65673.7098 308.7567 -65452.0568 -65451.7106 308.8734 -102.2894 -78.3740 460194.2601 -8.9293 -7.0887 PRESSURE: 518500 -94.6396 81.5923 323.092 81.5923 162.876 110.394 323.092 110.394 -86.6476 GPRESSURE: 518500 -100.034 124.239 362.779 15.6721 198.377 56.8532 251.389 154.764 -39.679 PRESSAVG: 518500 -150.712 32.348 102.082 32.348 30.8319 29.7381 102.082 29.7381 37.4201 GPRESSAVG: 518500 -150.716 38.865 100.488 20.6984 25.3387 26.7994 102.406 30.5546 36.1692 TIMING: 518500 CPU: 465.736, 0.0280289/step Wall: 465.736, 0.0280289/step, 1.81799 hours remaining, 81478 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: 518500 2915.1512 12380.0570 6543.2868 273.4401 -120758.0580 1296.7947 0.0000 0.0000 31641.6345 -65707.6937 308.1215 -65482.2787 -65496.7174 307.9826 -6.1369 19.5547 460327.1217 -27.4867 -29.7361 PRESSURE: 518550 -197.241 -175.889 -95.6656 -175.889 267.455 330.136 -95.6656 330.136 -500.409 GPRESSURE: 518550 -138.306 -210.068 -274.857 -256.182 276.234 400.505 -57.9133 369.018 -503.829 PRESSAVG: 518550 51.0954 -66.5961 -141.806 -66.5961 -0.536336 58.159 -141.806 58.159 48.1147 GPRESSAVG: 518550 49.0385 -69.6471 -151.332 -53.3226 0.288556 65.3124 -140.221 59.3332 44.4234 ENERGY: 518550 2873.9623 12407.5505 6516.5281 263.7089 -120897.6839 1291.8298 0.0000 0.0000 31877.2272 -65666.8770 310.4157 -65446.7173 -65444.4268 308.8489 -143.3986 -121.9666 459240.9540 32.8913 31.2502 PRESSURE: 518600 59.1547 -200.519 -64.0808 -200.519 -181.035 -49.4933 -64.0808 -49.4933 -16.9888 GPRESSURE: 518600 63.6605 -202.909 -156.214 -209.897 -111.81 127.23 -49.8863 -4.74008 25.1839 PRESSAVG: 518600 -28.4031 31.5119 -77.3514 31.5119 62.6911 -110.357 -77.3514 -110.357 -12.3765 GPRESSAVG: 518600 -29.7378 44.399 -67.8051 29.5542 61.5021 -94.2501 -77.0113 -105.022 -15.2047 ENERGY: 518600 2885.1675 12426.6378 6546.1940 258.3217 -121087.0545 1531.2594 0.0000 0.0000 31803.5865 -65635.8876 309.6986 -65414.8053 -65411.6954 310.4260 -46.2899 -7.6552 459038.8141 7.3038 5.5199 PRESSURE: 518650 553.167 256.883 130.417 256.883 83.7972 360.061 130.417 360.061 -141.704 GPRESSURE: 518650 575.082 313.07 22.3211 276.25 102.73 236.599 171.384 280.709 -113.673 PRESSAVG: 518650 169.843 -76.6534 82.5701 -76.6534 44.5185 100.618 82.5701 100.618 49.1533 GPRESSAVG: 518650 164.15 -73.316 74.3769 -78.8763 53.5445 81.2586 78.3852 106.832 51.5246 ENERGY: 518650 2844.7339 12478.5486 6459.1600 260.4906 -120827.1677 1457.5621 0.0000 0.0000 31684.4474 -65642.2251 308.5384 -65420.1510 -65423.4968 309.6809 165.0868 188.0462 459796.1995 87.8381 89.7397 PRESSURE: 518700 -154.704 -79.1133 185.684 -79.1133 -471.978 30.6465 185.684 30.6465 457.354 GPRESSURE: 518700 -193.267 -133.387 255.115 1.2313 -389.107 53.109 215.684 51.041 458.836 PRESSAVG: 518700 8.14848 96.824 15.356 96.824 -23.3493 89.78 15.356 89.78 -38.848 GPRESSAVG: 518700 -0.648932 87.357 16.3526 99.319 -27.5089 92.2921 22.5531 86.3101 -30.5777 ENERGY: 518700 2883.3680 12445.8562 6498.5163 277.2898 -121037.0303 1589.1537 0.0000 0.0000 31735.7218 -65607.1244 309.0377 -65386.7955 -65380.5185 309.2748 -56.4427 -41.1790 459825.2176 -18.0163 -19.5785 PRESSURE: 518750 -358.192 2.32134 311.937 2.32134 -263.122 205.69 311.937 205.69 -381.196 GPRESSURE: 518750 -323.002 71.1648 261.256 -81.0639 -237.736 209.862 146.913 275.532 -322.406 PRESSAVG: 518750 49.6702 26.0929 41.4671 26.0929 -21.171 119.012 41.4671 119.012 119.189 GPRESSAVG: 518750 51.1832 26.4478 37.7746 30.6193 -20.9179 115.147 35.936 119.212 113.127 ENERGY: 518750 2854.3960 12446.6805 6581.6623 276.8517 -120862.6290 1355.2655 0.0000 0.0000 31729.8529 -65617.9200 308.9806 -65396.1621 -65396.1678 309.6957 -334.1701 -294.3811 460452.3014 49.2293 47.7975 PRESSURE: 518800 -21.5673 47.7499 210.226 47.7499 100.148 -73.5233 210.226 -73.5233 -411.777 GPRESSURE: 518800 -78.3453 -21.193 321.925 98.4206 305.499 -131.088 207.249 -157.137 -424.569 PRESSAVG: 518800 -22.3505 48.4591 32.3074 48.4591 -12.8449 -55.5622 32.3074 -55.5622 -91.3135 GPRESSAVG: 518800 -18.6858 36.1759 33.0704 45.4223 -11.5441 -45.4753 46.9768 -64.0226 -92.4476 ENERGY: 518800 2880.7580 12235.0389 6543.7779 251.8154 -121153.4830 1669.7715 0.0000 0.0000 31926.4436 -65645.8776 310.8949 -65427.0317 -65419.1971 309.2470 -111.0656 -65.8053 460427.7744 -42.1697 -40.8925 PRESSURE: 518850 245.591 -171.275 26.688 -171.275 -373.947 252.354 26.688 252.354 -114.652 GPRESSURE: 518850 251.919 18.7929 73.6357 -90.9408 -384.888 390.532 -81.7753 168.847 -19.8871 PRESSAVG: 518850 -48.7568 -43.1908 60.4355 -43.1908 -21.4864 -3.68059 60.4355 -3.68059 10.7082 GPRESSAVG: 518850 -48.1559 -32.881 65.2101 -43.2978 -23.2921 -10.0026 50.5315 -0.427968 10.8342 ENERGY: 518850 2885.7082 12524.9985 6517.1155 252.1789 -120610.2889 1172.2496 0.0000 0.0000 31752.9623 -65505.0758 309.2056 -65282.9456 -65285.4660 309.8304 -81.0024 -50.9522 460959.7741 -19.8450 -20.2046 PRESSURE: 518900 -314.19 -134.421 -54.8861 -134.421 -85.0546 -353.678 -54.8861 -353.678 492.598 GPRESSURE: 518900 -228.085 -88.2044 -104.719 -95.8676 -92.9163 -284.319 7.87102 -114.597 466.155 PRESSAVG: 518900 -0.666562 66.7859 -84.8134 66.7859 -61.0371 102.977 -84.8134 102.977 -62.3027 GPRESSAVG: 518900 3.98319 73.2047 -79.4719 71.9718 -56.8307 104.288 -92.7157 120.827 -68.2569 ENERGY: 518900 2813.9189 12480.4665 6550.7089 231.8187 -120672.5857 1328.7578 0.0000 0.0000 31667.8232 -65599.0917 308.3765 -65380.3929 -65371.1680 308.0430 31.1179 48.3846 460569.4675 -41.3354 -40.3681 PRESSURE: 518950 31.6896 -20.7318 85.0033 -20.7318 -15.2739 436.379 85.0033 436.379 60.6182 GPRESSURE: 518950 11.9859 -1.69129 42.0793 -82.9935 10.8372 402.275 147.25 310.061 168.936 PRESSAVG: 518950 -48.9694 -17.2053 -11.5121 -17.2053 13.0982 -20.4451 -11.5121 -20.4451 -30.0703 GPRESSAVG: 518950 -51.1668 -36.5343 -16.692 -21.7982 10.2225 -10.6607 -3.98451 -29.1701 -19.0883 ENERGY: 518950 2873.8164 12363.6579 6523.5632 241.3122 -120883.3231 1453.9431 0.0000 0.0000 31883.1891 -65543.8412 310.4737 -65322.3804 -65322.2230 309.5603 25.6780 63.9196 460561.8383 -21.9805 -20.0108 WRITING COORDINATES TO DCD FILE AT STEP 519000 WRITING COORDINATES TO RESTART FILE AT STEP 519000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 519000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 519000 -22.595 -249.695 -121.455 -249.695 -47.3348 -56.7421 -121.455 -56.7421 -419.477 GPRESSURE: 519000 -65.9779 -147.205 -146.22 -131.095 -44.2036 -49.5102 -148.321 -73.2414 -292.624 PRESSAVG: 519000 -39.0159 -35.5349 -50.1165 -35.5349 6.06193 66.0811 -50.1165 66.0811 -50.3327 GPRESSAVG: 519000 -41.3319 -16.8205 -58.1768 -36.7154 1.65819 64.1826 -41.4163 70.4619 -47.5169 TIMING: 519000 CPU: 479.783, 0.0280938/step Wall: 479.783, 0.0280938/step, 1.81829 hours remaining, 81597 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: 519000 2882.9591 12470.0320 6542.0362 274.0032 -120697.5094 1316.4279 0.0000 0.0000 31886.8335 -65325.2174 310.5092 -65104.9179 -65096.7637 310.6314 -163.1355 -134.2684 460872.0854 -27.7622 -29.0635 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 519000 PRESSURE: 519050 472.863 -348.077 -354.253 -348.077 322.886 -155.555 -354.253 -155.555 75.2101 GPRESSURE: 519050 435.44 -389.146 -95.6399 -325.568 393.087 -165.25 -238.803 -96.4166 64.0321 PRESSAVG: 519050 17.2383 -54.653 -46.5727 -54.653 -61.274 -111.237 -46.5727 -111.237 3.36446 GPRESSAVG: 519050 24.2647 -63.4046 -36.6733 -63.9224 -64.2759 -112.9 -50.432 -104.075 1.00767 ENERGY: 519050 2871.9803 12508.8998 6530.5492 259.4705 -121104.2340 1617.4565 0.0000 0.0000 32120.5391 -65195.3387 312.7850 -64973.9249 -64969.6166 311.1995 290.3196 297.5197 460614.9325 -13.5571 -13.0012 PRESSURE: 519100 -43.1902 149.153 329.444 149.153 213.137 -65.4866 329.444 -65.4866 -324.357 GPRESSURE: 519100 -65.3972 206.995 264.192 86.2059 277.742 -112.481 275.02 39.3348 -323.008 PRESSAVG: 519100 73.5949 42.7619 -42.0866 42.7619 54.4122 27.5629 -42.0866 27.5629 -6.35378 GPRESSAVG: 519100 66.6981 39.3649 -41.6318 63.7515 54.8392 25.701 -45.0048 27.8073 -6.50156 ENERGY: 519100 2823.2298 12431.6063 6570.5294 257.7147 -121141.6541 1654.4674 0.0000 0.0000 32006.6437 -65397.4629 311.6759 -65175.3590 -65173.5360 310.9208 -51.4699 -36.8878 460267.2837 40.5511 38.3453 PRESSURE: 519150 276.56 353.232 94.5547 353.232 -149.128 -84.66 94.5547 -84.66 -177.475 GPRESSURE: 519150 209.784 142.738 122.884 450.119 -175.482 -134.046 12.5923 -226.091 0.713354 PRESSAVG: 519150 26.2613 24.4599 -104.693 24.4599 89.4862 -137.944 -104.693 -137.944 -79.3894 GPRESSAVG: 519150 21.4756 22.0237 -104.162 20.9073 84.7976 -130.09 -105.333 -149.067 -73.5427 ENERGY: 519150 2893.2120 12468.9485 6540.6296 262.3644 -120827.6429 1403.6563 0.0000 0.0000 31830.6300 -65428.2021 309.9619 -65205.6240 -65205.9633 310.6553 -16.6812 11.6718 461592.9079 12.1194 10.9102 PRESSURE: 519200 9.665 138.947 49.1089 138.947 -111.311 2.45899 49.1089 2.45899 121.434 GPRESSURE: 519200 88.3596 73.7419 103.967 183.641 -144.483 94.5567 102.596 100.844 162.686 PRESSAVG: 519200 -56.868 67.7149 43.4289 67.7149 -17.2882 22.3132 43.4289 22.3132 119.994 GPRESSAVG: 519200 -51.0882 68.4069 47.9549 67.4178 -15.2824 21.109 43.4372 25.5627 116.638 ENERGY: 519200 2864.4987 12495.8655 6542.4720 257.7002 -120905.2160 1575.1256 0.0000 0.0000 31839.6237 -65329.9304 310.0495 -65110.7557 -65103.5353 310.0599 6.5959 35.5207 460822.8947 15.2792 16.7557 PRESSURE: 519250 94.24 -50.7496 58.6416 -50.7496 -156.261 89.0175 58.6416 89.0175 524.834 GPRESSURE: 519250 205.604 -98.1065 90.7319 -38.6512 -99.3931 86.9657 117.262 8.75081 463.399 PRESSAVG: 519250 42.3669 75.905 66.6655 75.905 56.0997 9.29324 66.6655 9.29324 -60.1446 GPRESSAVG: 519250 38.8811 72.3245 65.0237 76.1106 53.5303 13.3274 61.1925 7.96597 -60.7585 ENERGY: 519250 2844.2670 12533.2119 6475.9811 233.1387 -120661.1880 1490.4182 0.0000 0.0000 31726.8194 -65357.3518 308.9510 -65136.1898 -65139.1275 310.2707 154.2710 189.8700 460615.4972 12.7740 10.5510 PRESSURE: 519300 -386.055 460.882 -74.6935 460.882 -51.1166 -27.6417 -74.6935 -27.6417 247.594 GPRESSURE: 519300 -346.736 432.108 60.7912 483.883 6.42843 -37.0047 36.4047 108.893 238.671 PRESSAVG: 519300 -6.17246 109.468 140.83 109.468 9.39585 123.476 140.83 123.476 58.3382 GPRESSAVG: 519300 -0.0863961 118.754 131.536 105.711 14.3506 121.843 132.508 127.329 52.4173 ENERGY: 519300 2837.6602 12550.6273 6496.1672 251.1217 -120507.0227 1263.8836 0.0000 0.0000 31810.0368 -65297.5260 309.7614 -65074.3433 -65083.0208 309.6344 -63.1926 -33.8791 460167.7758 20.5205 22.2272 PRESSURE: 519350 44.1012 253.538 -380.734 253.538 -174.934 -120.144 -380.734 -120.144 133.998 GPRESSURE: 519350 124.22 191.243 -343.136 235.395 -241.804 17.0287 -254.098 8.54884 208.673 PRESSAVG: 519350 2.20596 121.108 146.897 121.108 57.6809 5.01611 146.897 5.01611 -4.1388 GPRESSAVG: 519350 9.98754 125.097 142.71 103.838 45.4734 -4.12871 155.828 6.472 -11.0463 ENERGY: 519350 2870.9435 12437.5249 6537.4125 261.3284 -120764.9658 1503.2248 0.0000 0.0000 31928.5141 -65226.0176 310.9151 -65009.4101 -64992.1786 311.1614 1.0548 30.3629 460546.5530 18.5827 14.8049 PRESSURE: 519400 -158.435 -157.277 57.3146 -157.277 72.2668 79.4927 57.3146 79.4927 103.994 GPRESSURE: 519400 -32.8144 -59.3191 156.83 2.83692 64.13 32.8653 15.8546 163.42 77.248 PRESSAVG: 519400 -29.0406 68.0088 0.537015 68.0088 -33.4412 -26.2838 0.537015 -26.2838 -16.6827 GPRESSAVG: 519400 -33.5687 60.9328 13.6804 79.5877 -24.7179 -22.1881 -9.32065 -17.0582 -20.5624 ENERGY: 519400 2869.9544 12412.3307 6534.5644 271.1028 -120755.6345 1512.1078 0.0000 0.0000 31776.4297 -65379.1447 309.4341 -65155.3673 -65163.6784 310.1040 5.9419 36.1879 461153.0744 -26.3882 -26.2830 PRESSURE: 519450 -250.285 176.361 -73.8016 176.361 -147.266 -160.322 -73.8016 -160.322 -295.527 GPRESSURE: 519450 -222.1 117.677 -41.2465 142.19 -51.805 -162.207 -22.9295 -100.998 -366.21 PRESSAVG: 519450 -72.1491 75.752 68.9953 75.752 38.4981 125.661 68.9953 125.661 -46.7462 GPRESSAVG: 519450 -70.0744 90.3803 67.766 83.307 33.6702 122.413 67.9862 115.789 -39.8969 ENERGY: 519450 2845.2257 12367.2734 6572.0430 251.6450 -120258.6143 1198.3010 0.0000 0.0000 31707.5484 -65316.5777 308.7634 -65094.5790 -65095.6520 310.1960 -231.0263 -213.3718 460405.2677 -26.7990 -25.4337 PRESSURE: 519500 97.8444 -24.8667 119.489 -24.8667 -467.527 180.413 119.489 180.413 136.366 GPRESSURE: 519500 81.9391 -77.7049 92.0677 -9.41926 -389.341 168.226 176.171 206.216 183.019 PRESSAVG: 519500 135.184 -25.2136 61.372 -25.2136 -40.6257 -66.7164 61.372 -66.7164 17.9775 GPRESSAVG: 519500 140.933 -32.587 60.5401 -34.1276 -43.0338 -58.4903 60.8041 -66.7356 18.8834 TIMING: 519500 CPU: 493.836, 0.0281055/step Wall: 493.836, 0.0281055/step, 1.81515 hours remaining, 81463 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: 519500 2946.4729 12504.7311 6521.1709 287.1490 -120927.5431 1580.8844 0.0000 0.0000 31842.2772 -65244.8575 310.0753 -65019.1484 -65035.9001 310.1235 -77.7723 -41.4610 459624.8804 37.5118 38.9274 PRESSURE: 519550 -347.957 334.248 494.847 334.248 -154.853 -26.7928 494.847 -26.7928 18.7312 GPRESSURE: 519550 -234.359 250.709 424.596 281.201 -114.09 106.874 472.814 -88.7448 -87.3108 PRESSAVG: 519550 -40.8737 161.257 98.711 161.257 101.738 82.9451 98.711 82.9451 66.1052 GPRESSAVG: 519550 -40.5019 148.324 103.554 173.695 102.437 75.2468 111.952 78.0576 66.3851 ENERGY: 519550 2894.4523 12518.2396 6539.4106 269.7506 -120637.3198 1302.6708 0.0000 0.0000 32015.9530 -65096.8429 311.7666 -64872.8319 -64879.0316 310.9582 -161.3596 -145.2531 460573.1540 42.3233 42.7734 PRESSURE: 519600 -228.58 -15.8261 191.372 -15.8261 -140.587 -0.0689559 191.372 -0.0689559 -4.52086 GPRESSURE: 519600 -191.344 -45.3634 202.375 50.5654 -288.272 -36.3597 48.2656 141.75 175.181 PRESSAVG: 519600 -78.0143 -31.4325 1.75779 -31.4325 2.92728 -21.7999 1.75779 -21.7999 5.19507 GPRESSAVG: 519600 -80.8634 -17.724 -3.50069 -32.5862 -1.43031 -18.8199 -10.1659 -27.5897 13.5063 ENERGY: 519600 2904.5351 12505.3894 6506.5654 267.5681 -120724.4170 1427.4919 0.0000 0.0000 31884.3929 -65228.4742 310.4854 -65002.7911 -65013.8399 310.5091 -124.5627 -101.4782 460598.7436 -23.2973 -22.9291 PRESSURE: 519650 127.337 53.7455 -82.4215 53.7455 -250.516 -178.607 -82.4215 -178.607 -132.804 GPRESSURE: 519650 135.872 -64.7569 38.2298 18.2651 -101.388 -191.301 -69.74 -41.2967 -209.071 PRESSAVG: 519650 19.8872 81.8747 36.4291 81.8747 44.1787 -23.4543 36.4291 -23.4543 58.6966 GPRESSAVG: 519650 17.9618 67.5818 26.7735 88.3886 50.1697 -15.898 40.3192 -25.0586 51.5939 ENERGY: 519650 2898.3838 12482.2438 6501.9543 261.8024 -120636.0425 1341.7568 0.0000 0.0000 31839.0674 -65310.8339 310.0441 -65084.9644 -65093.4465 310.8978 -85.3278 -58.1956 461013.7993 40.9208 39.9085 PRESSURE: 519700 -199.434 -208.887 -15.6408 -208.887 -282.607 -397.716 -15.6408 -397.716 606.017 GPRESSURE: 519700 -137.378 -131.48 38.2474 -284.703 -152.584 -323.495 -51.1239 -295.974 521.709 PRESSAVG: 519700 12.574 56.616 -5.97306 56.616 -38.2158 -137.706 -5.97306 -137.706 50.1994 GPRESSAVG: 519700 8.46131 62.0141 -1.16124 37.7158 -36.5334 -144.567 2.51878 -136.048 56.957 ENERGY: 519700 2902.8971 12516.3721 6485.9551 255.7222 -120997.8023 1633.4544 0.0000 0.0000 31877.9400 -65325.4613 310.4226 -65106.7493 -65089.0681 309.2617 41.3256 77.2491 461802.2839 8.1859 9.6283 PRESSURE: 519750 -171.007 -676.646 2.73449 -676.646 232.128 -37.09 2.73449 -37.09 71.7722 GPRESSURE: 519750 -101.214 -504.774 -65.1817 -629.101 132.297 -65.5036 -102.498 -56.7189 183.041 PRESSAVG: 519750 -73.1644 -139.712 -38.7317 -139.712 -56.3698 -31.7138 -38.7317 -31.7138 29.1541 GPRESSAVG: 519750 -70.9844 -140.467 -38.2546 -122.258 -45.4771 -25.6833 -53.4755 -32.7429 20.6911 ENERGY: 519750 2914.9010 12481.8786 6543.6587 260.6302 -120658.8338 1334.7123 0.0000 0.0000 31892.0031 -65231.0498 310.5596 -65009.1996 -65005.3816 310.5291 44.2977 71.3747 461105.8898 -33.4600 -31.9235 PRESSURE: 519800 71.8402 148.962 -512.061 148.962 -97.9863 -155.578 -512.061 -155.578 -480.148 GPRESSURE: 519800 -45.0661 321.472 -470.204 117.204 48.0833 -158.703 -429.857 -108.981 -439.646 PRESSAVG: 519800 79.3553 4.70406 -14.6476 4.70406 138.767 -104.494 -14.6476 -104.494 -132.836 GPRESSAVG: 519800 85.951 -2.68687 -24.1377 -7.06814 128.965 -106.288 2.96792 -109.806 -125.927 ENERGY: 519800 2884.2947 12543.2021 6550.5622 245.4218 -120936.3810 1516.1588 0.0000 0.0000 32077.4960 -65119.2454 312.3659 -64897.0795 -64893.3179 311.0873 -168.7647 -145.5430 459615.7421 28.4288 29.6629 PRESSURE: 519850 137.649 113.664 53.4953 113.664 386.436 130.141 53.4953 130.141 444.159 GPRESSURE: 519850 129.516 42.4686 11.6147 189.384 559.351 193.079 127.38 84.479 380.9 PRESSAVG: 519850 2.32838 44.6496 9.1404 44.6496 38.269 -3.72479 9.1404 -3.72479 93.9287 GPRESSAVG: 519850 -6.21909 52.3495 22.9438 59.7967 48.1498 -6.5974 2.49128 3.71975 87.1697 ENERGY: 519850 2870.3841 12515.7961 6578.5311 271.0710 -120600.7060 1423.0088 0.0000 0.0000 31777.5509 -65164.3641 309.4450 -64942.4574 -64939.7864 310.4116 322.7481 356.5889 460935.3751 44.8420 43.0335 PRESSURE: 519900 -157.874 20.4991 22.6522 20.4991 -235.179 -222.807 22.6522 -222.807 -490.377 GPRESSURE: 519900 -76.947 14.5941 33.688 -85.4157 -260.535 -100.307 62.0034 -281.151 -423.517 PRESSAVG: 519900 54.8217 43.7708 107.406 43.7708 -36.49 -35.9258 107.406 -35.9258 -105.871 GPRESSAVG: 519900 56.9518 41.2508 96.5234 40.3268 -36.2219 -33.7336 113.473 -48.2872 -103.631 ENERGY: 519900 2948.9878 12495.6287 6522.1575 266.0847 -120684.2943 1459.1706 0.0000 0.0000 31694.0618 -65298.2033 308.6320 -65074.8890 -65077.9273 310.3917 -294.4766 -253.6663 460852.6781 -29.1797 -27.6336 PRESSURE: 519950 -201.209 97.9266 32.959 97.9266 -194.596 -306.878 32.959 -306.878 208.524 GPRESSURE: 519950 -207.784 231.964 -137.748 94.8395 -251.211 -324.924 57.5555 -276.972 315.172 PRESSAVG: 519950 -56.2054 -21.9671 -26.0114 -21.9671 105.593 -124.27 -26.0114 -124.27 31.2777 GPRESSAVG: 519950 -58.6553 -11.5834 -16.5927 -26.8855 99.0627 -126.481 -30.4061 -107.273 35.2144 ENERGY: 519950 2899.4039 12509.7953 6500.4185 266.1841 -120759.4022 1522.5099 0.0000 0.0000 31810.5144 -65250.5762 309.7660 -65029.3621 -65023.6612 309.8456 -62.4270 -47.9408 461551.2760 26.8886 25.2073 WRITING COORDINATES TO DCD FILE AT STEP 520000 WRITING COORDINATES TO RESTART FILE AT STEP 520000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 520000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 520000 -179.802 256.017 330.126 256.017 -786.421 -447.217 330.126 -447.217 -288.046 GPRESSURE: 520000 -157.202 187.813 307.253 183.694 -699.057 -448.652 350.877 -470.601 -311.382 PRESSAVG: 520000 -68.8148 198.651 -39.5739 198.651 -35.6264 -104.912 -39.5739 -104.912 141.674 GPRESSAVG: 520000 -68.2445 201.609 -60.5143 199.006 -37.5805 -105.386 -38.1607 -105.969 142.083 TIMING: 520000 CPU: 507.862, 0.0280533/step Wall: 507.862, 0.0280533/step, 1.80788 hours remaining, 81573 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: 520000 2947.6968 12574.4675 6492.2129 254.6137 -120516.0023 1226.5110 0.0000 0.0000 31852.4241 -65168.0764 310.1741 -64947.3651 -64942.1887 310.1956 -418.0896 -389.2136 462599.1217 12.4110 12.0860 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 520000 PRESSURE: 520050 -122.344 14.4574 47.4873 14.4574 26.4096 -188.878 47.4873 -188.878 -310.894 GPRESSURE: 520050 -34.51 -22.7641 20.8525 63.6079 -52.6568 -70.5454 38.9896 -148.616 -290.713 PRESSAVG: 520050 52.3277 99.1311 261.194 99.1311 -59.3576 -212.735 261.194 -212.735 -12.19 GPRESSAVG: 520050 62.3092 85.6314 286.593 110.382 -66.6438 -212.948 255.685 -203.016 -11.5503 ENERGY: 520050 2873.6715 12401.9454 6569.1004 267.2820 -121074.5346 1842.7649 0.0000 0.0000 31937.1952 -65182.5752 310.9996 -64960.0320 -64959.2275 310.9572 -135.6093 -125.9598 461935.9716 -6.4066 -5.2950 PRESSURE: 520100 282.553 236.936 208.738 236.936 201.111 -28.4794 208.738 -28.4794 255.617 GPRESSURE: 520100 439.737 205.267 166.731 224.428 225.857 -159.491 203.978 48.1989 133.179 PRESSAVG: 520100 -5.39715 100.116 51.5414 100.116 40.7126 -94.8703 51.5414 -94.8703 18.2921 GPRESSAVG: 520100 -4.66382 99.2274 43.052 96.4344 43.3177 -102.727 57.2803 -98.2567 13.5076 ENERGY: 520100 2867.1512 12501.1385 6488.1351 253.0455 -120732.4990 1618.9245 0.0000 0.0000 31817.2029 -65186.9013 309.8312 -64962.5668 -64965.7983 310.4368 246.4271 266.2579 461943.2613 17.8692 17.3871 PRESSURE: 520150 -151.934 31.0669 116.752 31.0669 -137.997 48.1295 116.752 48.1295 326.598 GPRESSURE: 520150 -112.196 89.2803 179.024 44.0597 -12.1083 128.336 34.8213 -53.4151 213.931 PRESSAVG: 520150 25.0888 107.029 206.526 107.029 -22.9484 -37.548 206.526 -37.548 -44.6219 GPRESSAVG: 520150 25.2913 96.8931 209.733 110.398 -18.4118 -28.9597 198.785 -50.146 -49.4601 ENERGY: 520150 2880.7851 12523.0117 6544.0784 268.9003 -120649.6943 1326.8437 0.0000 0.0000 31837.5774 -65268.4977 310.0296 -65044.6995 -65046.6478 310.2121 12.2223 29.8757 460965.1333 -14.1605 -14.1935 PRESSURE: 520200 -266.28 91.1292 34.7847 91.1292 626.16 -272.418 34.7847 -272.418 161.037 GPRESSURE: 520200 -141.097 30.8319 47.7714 130.829 659.341 -214.601 5.09512 -365.303 4.08775 PRESSAVG: 520200 16.7934 53.8752 37.0214 53.8752 -7.85459 -7.96731 37.0214 -7.96731 88.9888 GPRESSAVG: 520200 16.5444 55.2245 28.7968 62.2701 -5.48985 -7.76305 39.2274 -4.20163 85.4182 ENERGY: 520200 2901.6001 12536.3486 6481.6108 249.5509 -120984.4920 1538.4030 0.0000 0.0000 31990.6236 -65286.3550 311.5199 -65065.3159 -65055.7842 311.7524 173.6392 174.1106 460399.2101 32.6425 32.1576 PRESSURE: 520250 36.2426 209.426 78.8498 209.426 350.733 -93.5348 78.8498 -93.5348 -200.191 GPRESSURE: 520250 60.7117 203.489 20.8327 80.8743 367.917 -185.705 -62.4518 -187.554 -185.682 PRESSAVG: 520250 -6.58905 49.0474 81.4074 49.0474 34.8924 -145.208 81.4074 -145.208 35.4102 GPRESSAVG: 520250 -3.35464 46.0027 83.9705 33.8598 35.9394 -143.79 71.9699 -147.901 32.0204 ENERGY: 520250 2912.7270 12485.6977 6531.8548 255.9486 -121018.6824 1678.4317 0.0000 0.0000 31849.3589 -65304.6638 310.1443 -65082.3863 -65078.7556 310.7030 62.2617 80.9822 460425.0631 21.2379 21.5351 PRESSURE: 520300 -163.956 -141.989 -523.605 -141.989 -99.8404 -100.565 -523.605 -100.565 41.7829 GPRESSURE: 520300 -228.223 -86.1847 -296.281 -146.343 -68.8868 -76.2814 -473.288 -44.9 142.779 PRESSAVG: 520300 -18.4226 16.3466 -13.5772 16.3466 -17.5197 -140.933 -13.5772 -140.933 -49.5291 GPRESSAVG: 520300 -19.1581 11.7899 -1.32083 28.0227 -20.294 -142.952 -7.15429 -137.995 -43.8548 ENERGY: 520300 2933.3884 12525.3880 6488.8252 258.1367 -120992.4278 1584.6133 0.0000 0.0000 31792.2606 -65409.8156 309.5883 -65180.1752 -65206.1440 309.7816 -74.0047 -51.4438 460491.2221 -28.4905 -27.7690 PRESSURE: 520350 51.664 49.9914 -484.77 49.9914 27.7784 -338.833 -484.77 -338.833 110.978 GPRESSURE: 520350 76.8479 38.9781 -582.201 41.997 13.748 -356.76 -491.576 -259.826 161.598 PRESSAVG: 520350 71.3591 7.18924 1.13659 7.18924 24.2408 -28.5418 1.13659 -28.5418 9.19034 GPRESSAVG: 520350 73.7025 2.78801 -1.68854 8.75128 20.6768 -31.9091 -7.58971 -15.5786 12.8761 ENERGY: 520350 2962.2497 12403.9406 6512.4839 266.7921 -121281.2111 1847.3838 0.0000 0.0000 31963.1431 -65325.2180 311.2523 -65100.3334 -65106.7226 311.6744 63.4736 84.0648 459702.5637 34.9301 35.7518 PRESSURE: 520400 -711.663 -98.876 89.201 -98.876 -100.64 -543.855 89.201 -543.855 -516.36 GPRESSURE: 520400 -629.325 3.30684 31.3222 -181.093 -202.476 -541.387 226.396 -405.134 -449.831 PRESSAVG: 520400 11.4016 -5.67532 -160.289 -5.67532 88.9181 -168.421 -160.289 -168.421 58.7892 GPRESSAVG: 520400 19.0568 9.33876 -166.961 -15.0793 87.8541 -168.869 -154.018 -175.081 55.5354 ENERGY: 520400 2948.1466 12501.6100 6546.9985 268.8124 -120792.3926 1303.1531 0.0000 0.0000 32020.9626 -65202.7094 311.8153 -64978.5499 -64981.6651 311.4612 -442.8873 -427.2107 460909.0818 53.0363 54.1488 PRESSURE: 520450 -30.1922 143.343 -366.506 143.343 -185.058 -18.5309 -366.506 -18.5309 348.954 GPRESSURE: 520450 6.23519 -15.9671 -387.788 174.134 -136.117 -144.784 -305.588 -55.271 385.473 PRESSAVG: 520450 -55.6882 -12.2975 -56.5324 -12.2975 -119.906 -65.797 -56.5324 -65.797 -44.6095 GPRESSAVG: 520450 -58.9734 -13.5526 -65.0561 -8.62288 -121.279 -60.9054 -40.471 -73.814 -39.0349 ENERGY: 520450 2854.3392 12463.6304 6522.2473 269.3747 -120929.3299 1476.5091 0.0000 0.0000 32079.9019 -65263.3273 312.3893 -65042.7374 -65035.6587 311.4387 44.5678 85.1971 460850.6842 -73.4013 -73.0957 PRESSURE: 520500 -20.4716 -3.51837 58.6274 -3.51837 -716.477 56.4963 58.6274 56.4963 -335.162 GPRESSURE: 520500 -4.02134 81.3063 79.1032 -150.999 -745.632 147.25 78.6135 193.566 -254.283 PRESSAVG: 520500 -3.37797 20.2001 223.168 20.2001 37.9523 -68.8243 223.168 -68.8243 -11.3948 GPRESSAVG: 520500 9.3434 6.84931 226.285 21.4436 38.2466 -68.352 215.231 -68.1586 -18.7837 TIMING: 520500 CPU: 521.826, 0.0279275/step Wall: 521.826, 0.0279275/step, 1.79589 hours remaining, 81483 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: 520500 2887.9301 12363.1329 6519.0737 262.4433 -120702.9401 1455.5478 0.0000 0.0000 31911.1976 -65303.6146 310.7465 -65085.4850 -65071.3890 311.1928 -357.3703 -334.6456 461606.6734 7.7265 9.6021 PRESSURE: 520550 -288.974 -115.729 -127.686 -115.729 -265.219 -72.3123 -127.686 -72.3123 62.5479 GPRESSURE: 520550 -317.791 -80.3609 -19.629 -8.25593 -211.783 -26.1623 38.7677 -100.183 106.496 PRESSAVG: 520550 -113.922 15.4703 26.0915 15.4703 -62.2517 -89.8481 26.0915 -89.8481 -55.2377 GPRESSAVG: 520550 -116.103 24.1495 34.1958 14.668 -62.5117 -77.4589 33.4007 -88.2233 -51.3021 ENERGY: 520550 2865.8411 12431.1845 6555.2457 269.2062 -120465.2415 1241.2800 0.0000 0.0000 31838.9202 -65263.5638 310.0426 -65041.8838 -65042.5592 310.8332 -163.8818 -141.0258 462639.3202 -77.1373 -76.6388 PRESSURE: 520600 -272.294 -130.635 -12.495 -130.635 -89.6646 -244.722 -12.495 -244.722 -264.308 GPRESSURE: 520600 -266.223 -114.488 -16.1231 -20.3056 -147.591 -270.266 108.45 -296.799 -142.023 PRESSAVG: 520600 27.3902 120.837 54.8101 120.837 -57.5261 -122.491 54.8101 -122.491 83.064 GPRESSAVG: 520600 29.1503 125.915 56.7487 133.917 -58.5213 -133.398 54.6541 -124.779 86.3399 ENERGY: 520600 2869.9762 12454.8646 6549.1812 255.7256 -121323.5023 1781.8886 0.0000 0.0000 32236.9473 -65174.9189 313.9186 -64953.1736 -64951.2415 311.6405 -208.7556 -185.2789 461265.0033 17.6427 18.9896 PRESSURE: 520650 359.669 297.253 -156.808 297.253 434.03 117.763 -156.808 117.763 302.207 GPRESSURE: 520650 337.786 202.811 -171.853 147.478 534.426 127.367 34.0062 231.666 295.56 PRESSAVG: 520650 5.62087 126.698 103.377 126.698 -61.2276 -226.995 103.377 -226.995 8.27249 GPRESSAVG: 520650 13.6232 122.414 99.8277 120.987 -69.0784 -223.861 111.27 -223.905 6.92671 ENERGY: 520650 2892.8266 12543.4116 6553.6413 264.1213 -120894.1568 1589.9769 0.0000 0.0000 31834.0191 -65216.1600 309.9949 -64991.7759 -64998.9529 311.4530 365.3018 389.2574 460812.5852 -15.7781 -16.1762 PRESSURE: 520700 397.606 61.789 -60.212 61.789 186.647 -150.594 -60.212 -150.594 117.322 GPRESSURE: 520700 306.706 119.403 -132.915 -38.6773 223.03 -230.14 171.936 -154.25 238.318 PRESSAVG: 520700 35.2954 63.2947 -53.3876 63.2947 -10.1944 -80.9487 -53.3876 -80.9487 -9.69974 GPRESSAVG: 520700 23.3136 65.0977 -55.0206 61.5218 -5.14407 -84.7762 -61.1288 -74.6635 -4.40578 ENERGY: 520700 2965.8259 12468.7283 6529.7882 270.1103 -121147.8864 1800.0111 0.0000 0.0000 32010.2147 -65103.2080 311.7107 -64878.2929 -64888.1872 311.5580 233.8580 256.0178 460851.2288 5.1338 4.5879 PRESSURE: 520750 499.177 117.04 425.139 117.04 323.719 -81.4209 425.139 -81.4209 100.85 GPRESSURE: 520750 516.279 228.414 443.047 37.1198 397.238 -37.6812 530.81 -19.5647 138.123 PRESSAVG: 520750 -32.4425 45.694 116.313 45.694 -25.4889 35.6792 116.313 35.6792 20.7667 GPRESSAVG: 520750 -24.1744 37.7221 122.493 53.627 -22.8795 30.2934 115.462 23.9837 13.499 ENERGY: 520750 2873.4717 12434.3035 6582.0856 267.5942 -120906.3172 1623.1817 0.0000 0.0000 32028.5808 -65097.0998 311.8895 -64877.1654 -64867.3159 311.5506 307.9151 350.5464 460565.1860 -12.3882 -11.1850 PRESSURE: 520800 127.907 -38.7323 135.629 -38.7323 5.18505 70.2216 135.629 70.2216 -5.95096 GPRESSURE: 520800 216.539 17.5795 79.8618 50.1709 -22.621 91.1524 57.327 94.816 -78.2689 PRESSAVG: 520800 112.304 20.7245 -30.8006 20.7245 126.347 -53.7253 -30.8006 -53.7253 33.9585 GPRESSAVG: 520800 102.37 29.8736 -28.5693 4.0286 122.689 -44.1668 -32.576 -60.6905 38.2604 ENERGY: 520800 2903.7431 12537.0253 6589.5133 255.5191 -120810.2240 1479.6811 0.0000 0.0000 31948.2269 -65096.5151 311.1071 -64879.3216 -64856.6842 311.1190 42.3803 38.5496 460373.3071 90.8699 87.7732 PRESSURE: 520850 -407.97 31.0384 -47.4036 31.0384 -292.187 248.311 -47.4036 248.311 -467.356 GPRESSURE: 520850 -456.951 102.649 -59.0252 99.0061 -147.787 216.324 6.00938 222.612 -451.034 PRESSAVG: 520850 -50.4927 -75.7194 -36.6054 -75.7194 -22.3483 -34.539 -36.6054 -34.539 -100.623 GPRESSAVG: 520850 -46.7262 -82.2752 -39.5037 -57.19 -27.6467 -44.0147 -40.4948 -30.7422 -97.0008 ENERGY: 520850 2883.4208 12481.0083 6537.7553 272.7765 -120421.6113 1360.9966 0.0000 0.0000 31745.3486 -65140.3053 309.1315 -64917.4155 -64919.6572 310.6066 -389.1709 -351.9239 462157.7811 -57.8214 -57.1246 PRESSURE: 520900 -144.491 350.87 -161.283 350.87 169.696 7.70897 -161.283 7.70897 -159.061 GPRESSURE: 520900 -89.0343 384.742 -282.199 294.427 165.63 -49.9299 122.48 242.433 -144.813 PRESSAVG: 520900 42.8695 32.0645 -16.6621 32.0645 39.17 -11.4886 -16.6621 -11.4886 -88.0382 GPRESSAVG: 520900 41.8825 27.0296 -4.23873 23.1246 44.4993 -6.27832 -10.0641 -12.0635 -91.965 ENERGY: 520900 2858.7636 12568.5965 6495.9502 259.2509 -120564.6117 1427.7745 0.0000 0.0000 31815.5836 -65138.6923 309.8154 -64916.7034 -64916.5631 310.5293 -44.6191 -22.7390 461516.5126 -1.9995 -1.8611 PRESSURE: 520950 3.53552 212.625 1.52592 212.625 132.442 280.727 1.52592 280.727 -620.362 GPRESSURE: 520950 1.35481 193.656 -128.452 128.367 151.173 280.709 22.3513 245.413 -592.62 PRESSAVG: 520950 -22.5212 49.0954 73.1447 49.0954 59.1414 -12.1685 73.1447 -12.1685 -35.2548 GPRESSAVG: 520950 -28.5021 55.2652 65.0653 40.4068 59.2981 -17.39 80.9856 -4.56958 -39.024 ENERGY: 520950 2937.8752 12456.2927 6494.8325 250.2593 -120772.9281 1483.4474 0.0000 0.0000 31830.6375 -65319.5835 309.9620 -65098.4845 -65093.9632 310.8631 -161.4614 -146.6972 461335.7930 0.4551 -2.7427 WRITING COORDINATES TO DCD FILE AT STEP 521000 WRITING COORDINATES TO RESTART FILE AT STEP 521000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 521000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 521000 -192.654 418.894 298.643 418.894 -176.699 -178.173 298.643 -178.173 -132.828 GPRESSURE: 521000 -118.24 388.504 234.536 362.586 -213.243 -185.124 327.037 -74.111 -27.3436 PRESSAVG: 521000 38.5765 82.0072 22.7268 82.0072 21.7709 102.715 22.7268 102.715 -22.2016 GPRESSAVG: 521000 46.0847 73.8047 25.6015 94.9282 18.0336 106.187 1.38253 99.9261 -28.9433 TIMING: 521000 CPU: 536.001, 0.028351/step Wall: 536.001, 0.028351/step, 1.81919 hours remaining, 81588 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: 521000 2861.6312 12513.6310 6542.0563 246.3994 -120707.9284 1331.0179 0.0000 0.0000 31904.7887 -65308.4037 310.6841 -65088.9444 -65081.6630 310.9056 -167.3938 -119.6089 461851.1082 12.7153 11.7250 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 521000 PRESSURE: 521050 369.068 -77.9471 103.501 -77.9471 -12.6648 -287.076 103.501 -287.076 231.319 GPRESSURE: 521050 386.503 -148.636 45.4645 -222.159 49.8868 -272.991 78.3224 -222.361 186.912 PRESSAVG: 521050 7.74857 88.4389 138.668 88.4389 -18.3134 -6.4744 138.668 -6.4744 40.7731 GPRESSAVG: 521050 6.62331 87.27 139.396 79.7924 -14.7706 -8.56861 138.323 -1.29577 37.4292 ENERGY: 521050 2928.9664 12404.8026 6582.6847 263.9462 -121284.7036 1779.7598 0.0000 0.0000 31915.9259 -65408.6180 310.7925 -65190.3343 -65175.4705 310.4835 195.9074 207.7675 460996.3014 10.0694 9.7606 PRESSURE: 521100 -75.2698 66.6935 98.2747 66.6935 -305.92 151.213 98.2747 151.213 223.751 GPRESSURE: 521100 -146.766 -74.1356 235.609 105.713 -202.629 -0.287357 34.6348 222.367 301.542 PRESSAVG: 521100 77.0631 -82.8687 68.6884 -82.8687 53.5372 -20.6223 68.6884 -20.6223 23.0736 GPRESSAVG: 521100 69.856 -88.525 66.2113 -79.5498 51.157 -31.6077 83.0096 -25.3886 25.0096 ENERGY: 521100 2891.4671 12463.8654 6608.1003 259.0303 -120992.0877 1469.3979 0.0000 0.0000 31851.4585 -65448.7681 310.1647 -65226.2056 -65227.2544 310.6531 -52.4798 -15.9510 461124.7137 51.2246 48.6742 PRESSURE: 521150 -329.976 123.81 88.047 123.81 -316.592 -26.8422 88.047 -26.8422 615.732 GPRESSURE: 521150 -134.735 58.5971 -26.1241 103.874 -322.764 -166.601 35.8395 124.192 504.279 PRESSAVG: 521150 -8.27537 12.7103 96.0292 12.7103 63.3184 8.12317 96.0292 8.12317 -13.9513 GPRESSAVG: 521150 -10.0333 19.8869 91.7012 12.2892 61.5054 12.2703 101.308 11.2548 -17.2369 ENERGY: 521150 2892.0146 12402.0388 6607.9538 272.0746 -120978.3362 1402.6523 0.0000 0.0000 32104.2762 -65297.3260 312.6266 -65075.0409 -65075.3539 310.6695 -10.2785 15.5932 460890.0529 13.6972 11.4117 PRESSURE: 521200 481.303 -133.837 200.106 -133.837 263.967 168.395 200.106 168.395 273.891 GPRESSURE: 521200 487.366 -120.871 130.773 -198.846 313.39 164.199 108.549 183.205 215.614 PRESSAVG: 521200 -37.7384 13.1418 43.5366 13.1418 -34.1988 -13.9205 43.5366 -13.9205 -24.1882 GPRESSAVG: 521200 -34.8064 7.611 47.6423 10.0741 -36.9093 -14.1052 44.4057 -7.46771 -19.8703 ENERGY: 521200 2894.7165 12563.9575 6585.5753 265.2556 -121013.0883 1569.1138 0.0000 0.0000 31756.1628 -65378.3068 309.2368 -65154.2316 -65158.9117 310.5829 339.7203 338.7900 459962.1547 -32.0418 -30.5287 PRESSURE: 521250 255.156 -152.045 -16.2331 -152.045 -58.6837 114.191 -16.2331 114.191 -395.726 GPRESSURE: 521250 332.953 -52.7826 24.1719 -202.727 -172.352 190.536 38.4403 4.65283 -297.72 PRESSAVG: 521250 164.816 -37.9335 -93.2324 -37.9335 -80.2835 -4.816 -93.2324 -4.816 51.7553 GPRESSAVG: 521250 162.483 -29.0567 -97.5877 -38.2098 -74.8561 -3.51448 -98.1033 -20.6882 52.3702 ENERGY: 521250 2828.9391 12605.5628 6547.3785 262.3906 -120908.4385 1319.3210 0.0000 0.0000 31958.6484 -65386.1980 311.2085 -65162.3451 -65170.2467 310.1814 -66.4182 -45.7061 459768.1079 45.4292 46.6657 PRESSURE: 521300 -22.8385 -257.384 105.365 -257.384 120.382 6.89348 105.365 6.89348 -36.1685 GPRESSURE: 521300 148.562 -212.422 55.7011 -258.391 41.5358 34.9218 131.058 -49.325 2.68442 PRESSAVG: 521300 -10.2924 69.1495 8.24737 69.1495 63.9825 -120.914 8.24737 -120.914 135.669 GPRESSAVG: 521300 -6.99185 79.1204 9.30813 56.4864 62.3604 -115.965 15.5331 -114.528 132.149 ENERGY: 521300 2884.5345 12497.8183 6601.5230 245.4819 -121326.5432 1671.9222 0.0000 0.0000 31979.1787 -65446.0848 311.4085 -65223.6930 -65226.0664 309.9311 20.4582 64.2606 459131.7432 63.1199 62.5058 PRESSURE: 521350 -201.324 -62.5389 141.894 -62.5389 68.0286 22.2675 141.894 22.2675 -77.482 GPRESSURE: 521350 -210.838 -56.691 88.3065 -147.033 137.874 25.8592 112.655 36.1123 -74.4776 PRESSAVG: 521350 -3.31504 -116.157 30.4414 -116.157 11.1077 31.931 30.4414 31.931 27.8337 GPRESSAVG: 521350 -1.15456 -119.983 26.1108 -115.519 13.8778 35.531 25.9654 32.5361 22.2726 ENERGY: 521350 2810.2584 12626.6083 6547.7419 261.6008 -121173.2846 1495.8983 0.0000 0.0000 32023.1240 -65408.0528 311.8364 -65187.2413 -65183.4098 310.6433 -70.2593 -49.1471 460015.1383 11.8755 11.6653 PRESSURE: 521400 153.794 -124.223 -22.9832 -124.223 176.125 -183.298 -22.9832 -183.298 193.704 GPRESSURE: 521400 78.1253 -146.922 31.5568 -167.198 293.144 -106.536 -132.409 -139.866 222.77 PRESSAVG: 521400 37.0004 -59.0528 -8.82686 -59.0528 84.2433 -69.4486 -8.82686 -69.4486 21.9855 GPRESSAVG: 521400 27.3923 -57.1374 -9.52601 -51.8002 86.9581 -68.5091 -11.6131 -74.9279 24.0606 ENERGY: 521400 2914.9155 12338.4392 6578.5214 245.0362 -120826.0840 1393.6483 0.0000 0.0000 31911.9299 -65443.5936 310.7536 -65222.9393 -65219.8430 309.8678 174.5409 198.0132 459705.2569 47.7431 46.1370 PRESSURE: 521450 201.841 -114.654 -10.5963 -114.654 134.417 -266.384 -10.5963 -266.384 342.755 GPRESSURE: 521450 276.247 -36.6438 -89.0225 -288.717 236.508 -317.895 3.74008 -209.575 251.329 PRESSAVG: 521450 -45.8961 -45.0939 -56.038 -45.0939 37.7597 -54.0817 -56.038 -54.0817 31.176 GPRESSAVG: 521450 -40.512 -41.706 -48.7129 -51.5832 36.2666 -43.1538 -61.1548 -54.9018 21.9731 ENERGY: 521450 2894.3509 12523.2561 6581.3233 249.4962 -120790.3528 1336.9475 0.0000 0.0000 31638.4156 -65566.5632 308.0902 -65342.7335 -65351.4446 309.2974 226.3376 254.6947 460422.8410 7.6799 5.9092 PRESSURE: 521500 -272.501 -36.1883 60.8611 -36.1883 -5.77634 252.29 60.8611 252.29 -54.3138 GPRESSURE: 521500 -138.85 -129.48 22.0076 -16.7421 -1.43343 166.625 118.974 320.074 -73.6256 PRESSAVG: 521500 24.3422 -44.8224 108.03 -44.8224 106.103 20.374 108.03 20.374 -96.2134 GPRESSAVG: 521500 22.659 -55.5056 108.083 -41.4104 98.9072 6.17183 108.847 20.5104 -90.1736 TIMING: 521500 CPU: 549.972, 0.0279417/step Wall: 549.972, 0.0279417/step, 1.78904 hours remaining, 81493 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: 521500 2881.3697 12356.9973 6565.5855 249.9778 -121114.1545 1576.7994 0.0000 0.0000 31784.5161 -65698.9088 309.5129 -65477.2862 -65480.5081 309.7614 -110.8639 -71.3031 460179.3075 11.4105 10.4642 PRESSURE: 521550 -291.475 -100.387 -250.713 -100.387 23.0205 74.5627 -250.713 74.5627 -515.134 GPRESSURE: 521550 -318.268 -64.7014 -271.371 -118.691 -27.4345 128.946 -348.31 67.7626 -398.681 PRESSAVG: 521550 -45.271 -68.7652 44.2008 -68.7652 -13.6039 -23.5852 44.2008 -23.5852 -13.9266 GPRESSAVG: 521550 -44.8161 -63.5444 35.8323 -79.2893 -14.9557 -17.7805 52.9827 -29.9411 -13.8447 ENERGY: 521550 2837.8252 12364.4174 6545.5921 263.0407 -120712.0280 1329.6673 0.0000 0.0000 31710.8280 -65660.6573 308.7953 -65440.2511 -65439.5819 308.5900 -261.1961 -248.1278 461555.6161 -24.2672 -24.5388 PRESSURE: 521600 -520.191 -96.7378 97.7997 -96.7378 177.546 -97.9657 97.7997 -97.9657 -124.726 GPRESSURE: 521600 -490.042 -44.2797 87.3577 -27.1552 282.354 -152.771 12.928 -189.164 -171.574 PRESSAVG: 521600 -18.9307 -48.4095 -35.9092 -48.4095 -53.6475 -16.6183 -35.9092 -16.6183 91.9428 GPRESSAVG: 521600 -19.9085 -41.9083 -29.8278 -49.8061 -45.1969 -19.2156 -41.5288 -15.3175 90.7508 ENERGY: 521600 2979.6043 12371.7308 6590.0613 247.4629 -121205.7945 1647.5013 0.0000 0.0000 31785.6999 -65583.7339 309.5244 -65363.1618 -65366.4555 309.2688 -155.7905 -126.4207 460404.2702 6.4549 8.5484 PRESSURE: 521650 -15.6966 11.8036 -10.0764 11.8036 62.9859 -66.7807 -10.0764 -66.7807 -259.084 GPRESSURE: 521650 32.8053 181.342 -45.1461 -121.442 25.9793 -52.1079 16.1274 -12.688 -174.381 PRESSAVG: 521650 9.62498 -22.4035 -23.9979 -22.4035 106.257 -0.233201 -23.9979 -0.233201 17.7869 GPRESSAVG: 521650 13.9184 -16.4739 -27.3382 -31.2262 99.6475 1.93492 -17.1313 -3.2115 23.7242 ENERGY: 521650 2921.6624 12418.1466 6614.3598 269.9611 -120989.7831 1624.5685 0.0000 0.0000 31611.1431 -65529.9416 307.8246 -65305.5419 -65324.8996 309.6177 -70.5984 -38.5323 460496.6617 44.5562 45.7634 PRESSURE: 521700 -94.2535 -34.02 -54.7963 -34.02 112.873 -145.336 -54.7963 -145.336 261.952 GPRESSURE: 521700 -46.0386 7.64324 -23.593 -22.176 170.929 86.0744 49.8018 -208.894 266.321 PRESSAVG: 521700 -46.9595 -166.813 -102.134 -166.813 32.6016 -191.288 -102.134 -191.288 87.1975 GPRESSAVG: 521700 -49.855 -169.221 -108.313 -150.492 39.0453 -187.273 -90.5266 -185.451 77.2557 ENERGY: 521700 2942.3221 12359.3801 6569.4766 290.3014 -121115.7717 1545.5296 0.0000 0.0000 31900.0666 -65508.6953 310.6381 -65286.8623 -65293.8342 309.8828 93.5240 130.4036 460314.1412 24.2799 22.1487 PRESSURE: 521750 2.40286 -9.09116 53.1949 -9.09116 -334.172 133.054 53.1949 133.054 -81.7373 GPRESSURE: 521750 -82.738 -68.6917 46.1095 57.3242 -183.416 20.3413 194.655 75.5147 -149.038 PRESSAVG: 521750 -34.3417 -80.5221 42.026 -80.5221 83.1275 153.832 42.026 153.832 39.681 GPRESSAVG: 521750 -32.7909 -83.622 39.1341 -83.1343 77.7645 151.427 40.3646 154.967 40.6352 ENERGY: 521750 2912.2722 12473.2250 6576.7457 278.0999 -121087.5067 1474.4199 0.0000 0.0000 32032.9567 -65339.7873 311.9321 -65121.4499 -65113.2890 311.0437 -137.8356 -138.3974 460806.3670 29.4889 28.5363 PRESSURE: 521800 61.0882 70.2745 162.721 70.2745 2.55211 -277.212 162.721 -277.212 134.679 GPRESSURE: 521800 157.293 88.0002 199.083 261.281 60.8621 -228.17 234.355 -210.703 -15.0021 PRESSAVG: 521800 8.53656 16.6398 18.7112 16.6398 -92.7694 55.52 18.7112 55.52 75.6236 GPRESSAVG: 521800 8.88569 12.8864 31.0494 16.552 -92.609 56.189 8.58357 51.7862 74.6736 ENERGY: 521800 2874.0911 12495.4071 6532.0653 253.8739 -121021.3714 1574.5925 0.0000 0.0000 31902.2332 -65389.1083 310.6592 -65170.0680 -65162.2076 310.9134 66.1065 67.7176 461229.9719 -2.8698 -3.0166 PRESSURE: 521850 179.383 -266.367 10.1698 -266.367 349.541 -18.4904 10.1698 -18.4904 -75.4421 GPRESSURE: 521850 284.101 -277.734 -54.4514 -119.664 302.73 21.5233 193.078 -4.25245 -78.4867 PRESSAVG: 521850 73.1429 -14.4028 87.1405 -14.4028 33.87 -126.012 87.1405 -126.012 25.5703 GPRESSAVG: 521850 76.0028 -9.47861 78.9151 -17.0776 37.4423 -123.453 104.495 -121.648 22.4544 ENERGY: 521850 2883.9218 12392.0596 6531.2744 272.3031 -121174.5080 1684.2715 0.0000 0.0000 31990.9380 -65419.7396 311.5230 -65196.7713 -65201.4436 310.7489 151.1605 169.4479 459945.6098 44.1944 45.2998 PRESSURE: 521900 -225.113 -364.942 92.3069 -364.942 60.1979 -204.436 92.3069 -204.436 159.883 GPRESSURE: 521900 -237.687 -334.904 79.3036 -333.527 96.4549 -184.753 144.364 -139.387 210.324 PRESSAVG: 521900 12.3198 104.624 11.4442 104.624 90.451 -110.671 11.4442 -110.671 13.8079 GPRESSAVG: 521900 6.41509 115.072 13.6915 102.177 86.5743 -112.478 8.26481 -101.293 17.4282 ENERGY: 521900 2876.6545 12593.2957 6574.9153 276.4488 -121175.4683 1607.8449 0.0000 0.0000 31805.8290 -65440.4802 309.7204 -65213.6694 -65233.8873 310.4508 -1.6775 23.0307 459634.4927 38.8596 36.8059 PRESSURE: 521950 -461.814 113.296 -216.918 113.296 -436.797 106.786 -216.918 106.786 -507.624 GPRESSURE: 521950 -368.222 304.949 -145.947 35.621 -452.08 254.846 -80.5373 202.55 -505.806 PRESSAVG: 521950 -93.7947 -108.965 -65.7659 -108.965 3.11583 63.5126 -65.7659 63.5126 -1.57957 GPRESSAVG: 521950 -93.2179 -123.061 -67.6802 -106.948 6.81617 67.4929 -65.5202 52.6244 -6.24613 ENERGY: 521950 2919.3025 12530.4617 6565.0207 269.7638 -121060.6324 1401.3688 0.0000 0.0000 31986.3651 -65388.3498 311.4784 -65167.1175 -65165.4310 310.8001 -468.7449 -442.0361 460396.3534 -30.7528 -30.8826 PRESSURE: 522000 159.223 -76.2379 156.744 -76.2379 327.48 -142.173 156.744 -142.173 419.684 GPRESSURE: 522000 242.456 136.152 97.8173 17.8141 222.259 -116.383 37.6702 -150.662 566.451 PRESSAVG: 522000 -31.7821 0.599809 -6.44652 0.599809 65.7183 -46.5068 -6.44652 -46.5068 22.6647 GPRESSAVG: 522000 -25.634 9.83128 -0.851426 5.09957 58.603 -50.4933 -5.13058 -36.5306 24.2182 TIMING: 522000 CPU: 563.969, 0.0279931/step Wall: 563.969, 0.0279931/step, 1.78845 hours remaining, 81643 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: 522000 2796.5667 12532.6296 6504.2076 252.0390 -121024.9204 1708.2893 0.0000 0.0000 31746.1874 -65485.0009 309.1396 -65263.3766 -65262.0675 310.5447 302.1290 343.7219 460727.7260 18.8670 19.0624 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 522000 WRITING COORDINATES TO DCD FILE AT STEP 522000 WRITING COORDINATES TO RESTART FILE AT STEP 522000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 522000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 522050 0.057232 264.183 150.234 264.183 -179.567 359.069 150.234 359.069 234.357 GPRESSURE: 522050 -20.5118 181.13 179.442 104.961 -92.499 324.257 51.6239 211.769 285.254 PRESSAVG: 522050 40.8079 -3.14134 -55.6809 -3.14134 -31.9298 77.7313 -55.6809 77.7313 -71.3476 GPRESSAVG: 522050 35.2009 -1.03216 -53.0587 -12.4206 -24.4957 79.9613 -58.3771 82.4856 -69.7123 ENERGY: 522050 2909.7590 12466.9573 6579.2109 270.7216 -120993.0703 1537.9278 0.0000 0.0000 31626.4324 -65602.0613 307.9735 -65378.8050 -65383.1605 309.2095 18.2823 57.4144 461615.9262 -20.8232 -19.6690 PRESSURE: 522100 450.173 -254.052 210.694 -254.052 224.995 -352.508 210.694 -352.508 -255.353 GPRESSURE: 522100 454.864 -125.849 188.381 -133.468 184.266 -258.721 184.582 -178.529 -195.38 PRESSAVG: 522100 -93.7451 11.3476 1.11457 11.3476 68.7536 50.6292 1.11457 50.6292 -30.5292 GPRESSAVG: 522100 -92.3016 4.34177 -2.39197 10.8216 68.8821 43.4465 2.48824 49.5285 -33.935 ENERGY: 522100 2931.8671 12373.8100 6573.2787 262.8330 -121471.0541 1730.3574 0.0000 0.0000 31946.4048 -65652.5031 311.0893 -65433.9264 -65425.8700 309.0354 139.9384 147.9171 459776.5486 -18.5069 -19.1182 PRESSURE: 522150 -136.955 -130.283 -74.7556 -130.283 -79.035 -109.975 -74.7556 -109.975 -303.954 GPRESSURE: 522150 -108.354 -118.515 -41.3729 -107.589 -25.9335 -207.132 -141.532 -115.559 -240.396 PRESSAVG: 522150 48.931 -25.1402 -2.55241 -25.1402 9.60059 -98.8511 -2.55241 -98.8511 52.2688 GPRESSAVG: 522150 44.9543 -16.6695 5.98555 -28.4753 6.07167 -85.2439 -4.33154 -105.759 60.5902 ENERGY: 522150 3001.6910 12496.1480 6518.6563 269.5613 -121359.3064 1622.4987 0.0000 0.0000 31703.8479 -65746.9033 308.7273 -65523.8916 -65533.1260 309.7593 -173.3148 -124.8943 460527.0245 36.9334 37.2054 PRESSURE: 522200 478.455 -182.986 321.077 -182.986 456.582 -151.416 321.077 -151.416 240.743 GPRESSURE: 522200 593.624 -201.48 150.773 -144.144 473.816 -171.596 300.038 -51.1715 213.794 PRESSAVG: 522200 -88.2489 32.306 49.6101 32.306 -55.5131 -79.5107 49.6101 -79.5107 -55.9593 GPRESSAVG: 522200 -86.2888 18.1253 28.5859 38.7201 -54.6703 -87.5956 56.1463 -66.9359 -63.5831 ENERGY: 522200 2823.6700 12368.5383 6535.6223 290.5455 -121217.3742 1597.5647 0.0000 0.0000 31724.9683 -65876.4653 308.9330 -65656.9104 -65654.0095 308.7930 391.9270 427.0781 459907.9878 -66.5738 -68.1807 PRESSURE: 522250 -411.162 218.589 -78.6718 218.589 -575.535 17.4451 -78.6718 17.4451 31.9949 GPRESSURE: 522250 -470.265 279.168 96.2406 252.474 -430.023 30.2352 -18.1612 -24.3293 4.17179 PRESSAVG: 522250 64.9778 -19.9684 53.448 -19.9684 -19.1941 -29.1519 53.448 -29.1519 0.0416969 GPRESSAVG: 522250 60.8456 -10.5699 77.1468 -26.1387 -17.0418 -29.3066 39.2426 -25.2844 -9.12414 ENERGY: 522250 2930.6200 12372.2407 6522.9915 249.4510 -121309.0184 1538.0142 0.0000 0.0000 31731.6436 -65964.0574 308.9980 -65746.4239 -65736.3716 308.8638 -318.2341 -298.7054 460790.4650 15.2751 11.5599 PRESSURE: 522300 -299.802 -123.538 -289.199 -123.538 -65.7496 134.324 -289.199 134.324 -616.978 GPRESSURE: 522300 -284.765 -219.031 -241.52 -68.2036 -142.629 109.236 -377.33 83.6694 -459.581 PRESSAVG: 522300 -82.9613 56.9258 -34.1352 56.9258 -57.0238 8.24752 -34.1352 8.24752 -45.4201 GPRESSAVG: 522300 -88.0376 52.4442 -47.5045 59.6218 -66.9038 13.5242 -26.559 -9.02021 -36.2639 ENERGY: 522300 2904.2037 12451.2237 6511.9974 251.1797 -121163.7776 1436.1736 0.0000 0.0000 31637.9940 -65971.0055 308.0861 -65753.7097 -65743.5176 307.7091 -327.5099 -295.6583 461711.4197 -61.8018 -63.7351 PRESSURE: 522350 347.507 -170.38 -94.0776 -170.38 255.776 75.3276 -94.0776 75.3276 560.418 GPRESSURE: 522350 476.309 10.5223 -54.9989 -200.732 190.59 66.6385 -154.63 136.277 529.434 PRESSAVG: 522350 99.8937 -0.507799 -45.1947 -0.507799 37.5398 49.4139 -45.1947 49.4139 32.45 GPRESSAVG: 522350 99.9479 1.08759 -35.8476 4.6414 36.4868 54.7077 -45.8858 46.4478 34.0516 ENERGY: 522350 2843.2528 12435.4079 6574.9051 260.8018 -121270.2401 1865.6125 0.0000 0.0000 31487.2879 -65802.9721 306.6185 -65580.2999 -65592.3817 307.4607 387.9004 398.7777 460238.9408 56.6278 56.8287 LDB: TIME 581.368 LOAD: AVG 2.56158 MAX 2.69282 PROXIES: TOTAL 426 MAXPE 7 MAXPATCH 8 None 0.654647 LDB: TIME 581.371 LOAD: AVG 2.56158 MAX 2.61229 PROXIES: TOTAL 446 MAXPE 9 MAXPATCH 9 Refine 0.654647 PRESSURE: 522400 -38.2842 -44.9844 -323.734 -44.9844 -519.031 -235.254 -323.734 -235.254 -300.606 GPRESSURE: 522400 -102.679 -137.694 -407.201 64.1195 -512.607 -219.363 -220.79 -175.747 -182.55 PRESSAVG: 522400 -17.8341 3.72763 61.2928 3.72763 26.4071 -66.0589 61.2928 -66.0589 44.2867 GPRESSAVG: 522400 -9.92327 -2.0908 51.0585 3.95523 28.8136 -72.0626 63.005 -52.7783 38.2766 ENERGY: 522400 2910.2836 12387.1636 6590.9007 252.4949 -121284.4048 1523.1486 0.0000 0.0000 31925.1132 -65695.3003 310.8820 -65471.6780 -65483.1022 309.0302 -285.9736 -265.9451 460660.8658 17.6199 19.0557 PRESSURE: 522450 365.26 -69.3562 359.146 -69.3562 288.996 -98.015 359.146 -98.015 284.765 GPRESSURE: 522450 339.727 -131.366 260.287 -156.107 367.116 -120.876 351.727 -70.2222 335.31 PRESSAVG: 522450 24.6187 -58.6922 -137.434 -58.6922 -5.25744 -36.1405 -137.434 -36.1405 20.9179 GPRESSAVG: 522450 25.929 -54.1419 -140.213 -55.8195 -4.11817 -35.9975 -137.088 -36.751 20.2105 ENERGY: 522450 2822.9276 12439.5817 6554.5938 256.0871 -121345.5059 1695.7782 0.0000 0.0000 31804.4590 -65772.0786 309.7071 -65551.1534 -65552.1158 308.4264 313.0070 347.3846 460961.2439 13.4264 14.0071 PRESSURE: 522500 -309.65 -102.195 88.1204 -102.195 -11.281 205.983 88.1204 205.983 41.4938 GPRESSURE: 522500 -190.532 -225.771 31.8087 -35.8043 -104.505 96.6208 378.99 3.28535 93.2366 PRESSAVG: 522500 57.5591 -50.9725 30.1494 -50.9725 -9.00807 -97.1808 30.1494 -97.1808 -95.0214 GPRESSAVG: 522500 61.5082 -49.4006 47.0509 -70.1663 -8.46261 -89.298 29.632 -104.945 -97.5334 TIMING: 522500 CPU: 578.046, 0.0281537/step Wall: 578.046, 0.0281537/step, 1.7948 hours remaining, 81578 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: 522500 2903.3626 12331.9899 6596.1747 277.8332 -120995.3241 1497.7440 0.0000 0.0000 31678.6412 -65709.5786 308.4819 -65489.9485 -65483.6714 309.0388 -93.1456 -67.2669 460760.3337 -15.4901 -14.8292 PRESSURE: 522550 -388.52 223.867 -178.393 223.867 -586.794 -354.789 -178.393 -354.789 -409.724 GPRESSURE: 522550 -390.194 276.234 -125.664 278.316 -492.359 -253.63 -244.949 -443.45 -384.158 PRESSAVG: 522550 2.09061 109.406 -3.0602 109.406 -71.7064 -76.6385 -3.0602 -76.6385 -35.9489 GPRESSAVG: 522550 -0.854373 107.111 -11.8568 112.596 -72.7819 -82.5011 -6.15506 -81.6806 -25.9039 ENERGY: 522550 2871.5629 12557.7994 6590.8772 260.0307 -120813.0104 1319.3149 0.0000 0.0000 31652.9273 -65560.4980 308.2315 -65339.4549 -65340.5297 309.3305 -461.6794 -422.2369 461439.3438 -35.1883 -33.1800 PRESSURE: 522600 -383.84 213.967 -5.06557 213.967 -248.216 87.1186 -5.06557 87.1186 -197.038 GPRESSURE: 522600 -424.179 47.1747 -274.226 148.329 -171.098 23.4476 48.7187 65.799 -142.112 PRESSAVG: 522600 -12.2679 -3.58895 35.5639 -3.58895 -90.6838 10.9149 35.5639 10.9149 -0.865144 GPRESSAVG: 522600 -14.3947 6.13249 27.2395 7.08115 -84.9857 4.03428 41.3162 7.76923 -8.55072 ENERGY: 522600 2895.9771 12553.3602 6524.5536 247.1231 -121150.4690 1636.8235 0.0000 0.0000 31806.8498 -65485.7817 309.7303 -65262.4941 -65272.2613 309.7970 -276.3646 -245.7960 461522.4586 -34.6056 -35.9770 PRESSURE: 522650 -226.176 329.879 -350.094 329.879 -585.73 -182.553 -350.094 -182.553 -197.77 GPRESSURE: 522650 -372.846 163.005 -265.754 171.277 -527.579 -18.6355 -422.223 -97.5916 -33.4269 PRESSAVG: 522650 -36.9856 86.8791 -42.0826 86.8791 43.9388 -115.754 -42.0826 -115.754 11.0883 GPRESSAVG: 522650 -41.1343 86.7035 -37.7177 78.7404 39.6708 -91.7849 -44.5958 -121.939 18.1061 ENERGY: 522650 2901.9736 12481.9289 6490.5752 297.0660 -120800.6993 1458.8650 0.0000 0.0000 31641.0856 -65529.2051 308.1162 -65306.6421 -65313.4954 309.1080 -336.5584 -311.2840 461573.6572 6.0138 5.5475 PRESSURE: 522700 98.239 -156.264 -106.223 -156.264 -101.333 100.833 -106.223 100.833 -100.42 GPRESSURE: 522700 185.348 -108.13 39.1402 -268.396 0.334402 149.488 -142.223 -42.1902 -193.954 PRESSAVG: 522700 -54.1223 -1.56818 -76.8195 -1.56818 -53.858 -58.5526 -76.8195 -58.5526 59.5939 GPRESSAVG: 522700 -56.3351 -0.676076 -84.1365 7.66332 -44.7615 -69.0828 -76.7237 -55.951 51.2123 ENERGY: 522700 2835.8074 12537.1498 6565.2572 247.3178 -120868.5572 1385.1723 0.0000 0.0000 31851.9631 -65445.8896 310.1696 -65223.7011 -65228.2869 310.2612 -34.5049 -2.7569 461236.8743 -16.1288 -16.6281 PRESSURE: 522750 -261.076 240.387 -44.0844 240.387 386.23 -54.2532 -44.0844 -54.2532 -214.18 GPRESSURE: 522750 -250.07 254.979 -2.88779 233.109 333.368 -39.6214 -65.6388 -18.2825 -120.159 PRESSAVG: 522750 49.469 37.9276 134.304 37.9276 -28.3271 -131.306 134.304 -131.306 -53.8706 GPRESSAVG: 522750 52.5203 46.0006 143.943 29.2878 -32.0764 -127.907 122.45 -130.542 -50.0511 ENERGY: 522750 2891.9327 12516.2481 6564.5913 250.2202 -121066.3972 1608.9107 0.0000 0.0000 31725.8439 -65508.6503 308.9415 -65287.4164 -65287.8881 309.7046 -29.6753 -12.2868 461173.8589 -10.9096 -9.8691 PRESSURE: 522800 567.491 35.75 24.0847 35.75 122.617 51.5676 24.0847 51.5676 162.023 GPRESSURE: 522800 585.774 35.5378 176.835 -71.0899 169.861 -57.5212 12.8315 163.283 163.092 PRESSAVG: 522800 -81.0422 40.2126 -49.9878 40.2126 35.3133 -17.2836 -49.9878 -17.2836 117.048 GPRESSAVG: 522800 -73.642 32.79 -57.6562 41.0987 26.6127 -17.5897 -38.0212 1.30656 114.11 ENERGY: 522800 2849.0462 12470.3931 6594.9217 299.7386 -121123.1512 1616.1519 0.0000 0.0000 31726.0717 -65566.8280 308.9437 -65348.7205 -65334.2332 308.8773 284.0436 306.2422 460808.5937 23.7732 22.3603 PRESSURE: 522850 -315.964 -124.153 93.6991 -124.153 -184.234 -26.5449 93.6991 -26.5449 -100.494 GPRESSURE: 522850 -189.776 -119.687 129.235 -23.6604 -167.493 -27.7808 62.8555 8.09542 -153.889 PRESSAVG: 522850 5.3486 -99.3352 -52.5228 -99.3352 -43.1696 -191.165 -52.5228 -191.165 -24.3228 GPRESSAVG: 522850 -0.0387636 -90.1396 -50.6926 -98.2648 -30.4953 -201.965 -54.7109 -195.526 -31.0409 ENERGY: 522850 2901.5955 12471.4276 6600.4239 273.8222 -121006.9906 1491.7272 0.0000 0.0000 31721.7164 -65546.2778 308.9013 -65323.3308 -65330.3839 309.0215 -200.2308 -170.3858 460930.2153 -20.7146 -20.5250 PRESSURE: 522900 39.1752 -93.9401 -5.58494 -93.9401 286.534 -71.8128 -5.58494 -71.8128 -10.0649 GPRESSURE: 522900 174.197 -29.2919 -80.4023 1.39694 328.26 -39.4255 32.9811 -216.94 -123.997 PRESSAVG: 522900 50.9854 -76.9217 -139.293 -76.9217 -14.8052 -146.799 -139.293 -146.799 75.0437 GPRESSAVG: 522900 49.3479 -81.2716 -146.998 -83.6765 -17.6769 -136.505 -134.199 -163.662 84.9905 ENERGY: 522900 2834.2344 12489.2309 6540.7563 261.7125 -121049.1743 1635.4508 0.0000 0.0000 31726.7707 -65561.0187 308.9505 -65340.2397 -65340.5962 309.6148 105.2148 126.1534 460853.1251 37.0746 38.8872 PRESSURE: 522950 -274.996 1.81427 143.471 1.81427 42.1924 83.9061 143.471 83.9061 0.0711325 GPRESSURE: 522950 -109.423 -132.434 56.3438 87.2452 -33.6984 249.339 359.836 47.0436 30.4215 PRESSAVG: 522950 -132.742 54.2043 3.39305 54.2043 12.0294 -93.3577 3.39305 -93.3577 -32.4493 GPRESSAVG: 522950 -126.371 55.1969 8.59462 54.7315 6.55241 -93.9154 6.76164 -91.0513 -34.4062 ENERGY: 522950 2851.4455 12396.2258 6509.4425 281.0375 -121038.1261 1561.7176 0.0000 0.0000 31621.0670 -65817.1902 307.9212 -65592.9694 -65603.4399 308.9754 -77.5774 -37.5666 461037.4090 -51.0540 -51.4081 WRITING COORDINATES TO DCD FILE AT STEP 523000 WRITING COORDINATES TO RESTART FILE AT STEP 523000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 523000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 523000 13.6797 165.478 -107.736 165.478 550.238 58.6223 -107.736 58.6223 495.513 GPRESSURE: 523000 41.2021 161.404 -81.9452 55.2328 586.106 146.96 -109.594 -16.5374 486.721 PRESSAVG: 523000 2.08154 72.3873 -6.20611 72.3873 64.148 37.6027 -6.20611 37.6027 -30.0568 GPRESSAVG: 523000 -4.42926 73.9297 1.48824 73.3443 62.545 37.8978 -5.02657 46.6317 -23.8752 TIMING: 523000 CPU: 592.321, 0.0285515/step Wall: 592.321, 0.0285515/step, 1.81619 hours remaining, 81582 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: 523000 2878.4130 12394.1745 6467.2375 284.9867 -121470.8031 1978.4737 0.0000 0.0000 31736.9558 -65730.5619 309.0497 -65511.8094 -65505.3124 307.5540 353.1436 371.3432 460851.2995 12.0576 11.4135 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 523000 PRESSURE: 523050 -17.6679 -57.138 121.72 -57.138 -1.8407 429.558 121.72 429.558 -136.612 GPRESSURE: 523050 1.63399 -87.6682 256.443 -16.9406 53.3426 447.521 219.698 260.262 -133.339 PRESSAVG: 523050 -59.7575 -175.838 -72.7555 -175.838 -39.0516 42.5979 -72.7555 42.5979 16.3769 GPRESSAVG: 523050 -56.7189 -190.73 -78.6118 -165.443 -32.9974 38.2114 -63.9035 49.1386 8.05118 ENERGY: 523050 2857.1720 12256.2501 6546.1153 267.1637 -121377.9762 1856.4151 0.0000 0.0000 31772.6166 -65822.2434 309.3970 -65604.1211 -65594.3186 308.1362 -52.0404 -26.1208 461531.1748 -27.4774 -27.2217 PRESSURE: 523100 40.7252 265.434 541.756 265.434 -355.279 -60.1879 541.756 -60.1879 -232.183 GPRESSURE: 523100 -21.6613 153.612 566.245 147.516 -187.78 -139.34 490.01 -47.8549 -213.817 PRESSAVG: 523100 114.629 41.7295 73.7579 41.7295 38.1301 81.0888 73.7579 81.0888 49.0539 GPRESSAVG: 523100 112.624 55.4338 66.4413 26.0526 40.9046 79.9096 77.9883 78.9791 49.395 ENERGY: 523100 2909.5254 12427.7779 6516.0903 265.8363 -121186.4843 1673.0568 0.0000 0.0000 31675.8141 -65718.3836 308.4543 -65498.7949 -65495.3548 308.2706 -182.2457 -141.0861 461779.1362 67.2711 67.6411 PRESSURE: 523150 -63.7696 136.626 450.83 136.626 258.31 -90.9135 450.83 -90.9135 266.957 GPRESSURE: 523150 -42.1743 90.1414 547.991 120.115 365.746 -53.7166 427.199 -55.9511 207.196 PRESSAVG: 523150 51.1593 -53.0577 39.6528 -53.0577 13.5092 1.83034 39.6528 1.83034 -16.9699 GPRESSAVG: 523150 43.882 -55.4313 45.0341 -49.2194 12.0258 1.21224 33.0793 2.01006 -8.06701 ENERGY: 523150 2836.0054 12337.5270 6547.1706 282.7470 -121345.8865 1762.1434 0.0000 0.0000 31794.1027 -65786.1904 309.6062 -65562.7698 -65572.8659 308.6213 153.8322 176.9228 461895.4349 15.8995 15.9469 PRESSURE: 523200 168.99 -50.0106 56.7156 -50.0106 -194.548 -51.4016 56.7156 -51.4016 -293.545 GPRESSURE: 523200 93.777 19.5774 13.4923 15.4157 -198.832 30.338 -65.9326 -35.882 -187.808 PRESSAVG: 523200 -22.6642 2.7023 -82.7984 2.7023 36.8944 -12.8173 -82.7984 -12.8173 4.15936 GPRESSAVG: 523200 -18.7675 9.50297 -74.0849 7.18797 36.7872 -3.51433 -93.6116 -17.2792 -0.101626 ENERGY: 523200 2863.8596 12454.0451 6560.9657 273.3782 -121212.1994 1565.7502 0.0000 0.0000 31714.9038 -65779.2968 308.8350 -65560.4489 -65557.3559 308.0997 -106.3676 -97.6211 461785.9594 6.1299 5.9727 PRESSURE: 523250 122.982 143.155 -58.9334 143.155 -1.32169 -468.173 -58.9334 -468.173 44.8776 GPRESSURE: 523250 173.375 -44.8338 -120.91 246.884 37.6335 -614.307 -22.1729 -396.349 -9.30168 PRESSAVG: 523250 55.9238 15.2796 79.0762 15.2796 -29.9204 -16.368 79.0762 -16.368 -5.00297 GPRESSAVG: 523250 48.5276 6.9192 74.3937 19.4377 -31.7255 -20.0398 92.1837 -7.49979 -1.35944 ENERGY: 523250 2850.4139 12427.3836 6610.0139 260.1005 -121048.7348 1570.5047 0.0000 0.0000 31733.5827 -65596.7356 309.0169 -65380.0045 -65367.6602 309.1471 55.5125 67.2356 461302.4903 7.0002 5.1475 PRESSURE: 523300 -159.267 48.1027 -39.0789 48.1027 21.2106 44.1067 -39.0789 44.1067 26.0068 GPRESSURE: 523300 -165.098 25.3728 -313.37 -16.4195 -8.20752 11.8372 68.0102 -74.1321 153.387 PRESSAVG: 523300 -69.1099 -15.7588 -46.0515 -15.7588 27.7799 -82.3567 -46.0515 -82.3567 -41.2772 GPRESSAVG: 523300 -58.3777 -15.9179 -50.4017 -26.7781 24.1773 -89.3977 -41.8243 -86.118 -47.0411 ENERGY: 523300 2879.5038 12340.2082 6625.7103 270.6260 -121109.3958 1492.6698 0.0000 0.0000 31888.3822 -65612.2954 310.5243 -65390.9192 -65391.7946 309.6058 -37.3498 -6.6394 460681.2828 -27.5358 -27.0805 PRESSURE: 523350 -142.438 -97.71 -78.4036 -97.71 -6.58671 -378.752 -78.4036 -378.752 -206.471 GPRESSURE: 523350 -61.9979 -196.616 148.498 -32.8625 -33.1325 -342.951 -41.3935 -384.504 -222.822 PRESSAVG: 523350 51.1971 -36.7847 -70.4006 -36.7847 -23.9279 -137.559 -70.4006 -137.559 -15.8722 GPRESSAVG: 523350 39.2173 -23.4818 -75.2 -40.439 -25.1184 -140.255 -78.2667 -138.656 -3.35738 ENERGY: 523350 2880.0046 12394.3759 6517.9153 261.6750 -121172.1954 1680.2016 0.0000 0.0000 31782.7732 -65655.2498 309.4959 -65434.9881 -65432.5524 309.2454 -118.4986 -105.9842 461340.4099 3.7990 3.5805 PRESSURE: 523400 137.96 -337.284 254.72 -337.284 -89.9873 -10.1908 254.72 -10.1908 -312.964 GPRESSURE: 523400 64.3398 -201.187 235.242 -344.408 59.3318 -42.4152 230.792 5.92292 -323.027 PRESSAVG: 523400 -26.0181 -92.1815 15.7309 -92.1815 -47.4347 -31.3628 15.7309 -31.3628 -44.7614 GPRESSAVG: 523400 -20.8777 -88.8735 21.5402 -87.2917 -45.6527 -31.3385 15.5569 -29.3755 -49.6542 ENERGY: 523400 2959.0559 12484.4872 6545.1945 255.0394 -121029.4345 1556.3395 0.0000 0.0000 31532.0984 -65697.2196 307.0549 -65472.9342 -65488.2307 309.0774 -88.3305 -66.4519 462045.0106 -39.4047 -38.7282 PRESSURE: 523450 -80.1236 154.226 -186.753 154.226 97.7702 79.4098 -186.753 79.4098 -331.323 GPRESSURE: 523450 -17.3981 70.5038 -276.201 107.913 82.4616 92.1841 -169.341 65.8246 -296.821 PRESSAVG: 523450 11.2884 12.5816 -84.7251 12.5816 112.683 36.6348 -84.7251 36.6348 -106.156 GPRESSAVG: 523450 8.15674 12.8714 -92.1917 10.8765 116.326 36.6547 -80.032 31.9851 -102.891 ENERGY: 523450 2856.1212 12510.9776 6579.2355 245.0080 -120851.0104 1500.0412 0.0000 0.0000 31391.6321 -65767.9949 305.6870 -65545.8783 -65552.3548 308.2095 -104.5588 -77.2526 462241.2300 5.9385 7.1975 PRESSURE: 523500 -19.7919 28.8317 143.357 28.8317 192.702 -183.68 143.357 -183.68 376.997 GPRESSURE: 523500 70.4187 32.7045 69.6346 93.3003 225.877 -330.82 39.2467 -79.3552 268.078 PRESSAVG: 523500 -54.1598 3.67203 -22.2427 3.67203 12.2082 -23.5693 -22.2427 -23.5693 41.5619 GPRESSAVG: 523500 -52.1116 2.92488 -16.2163 10.5327 6.09641 -22.463 -37.4964 -33.0081 41.1661 TIMING: 523500 CPU: 606.458, 0.0282735/step Wall: 606.458, 0.0282735/step, 1.79458 hours remaining, 81580 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: 523500 2834.8893 12449.5313 6530.9070 269.9112 -121345.8406 1852.5234 0.0000 0.0000 31530.8957 -65877.1826 307.0431 -65656.8118 -65660.6210 307.4277 183.3025 188.1246 460668.4517 -0.1299 -1.6164 PRESSURE: 523550 98.3957 -151.581 -123.17 -151.581 38.4901 -15.9897 -123.17 -15.9897 -261.909 GPRESSURE: 523550 -38.2419 -30.1754 -124.885 -37.8049 71.1675 -44.8005 -119.195 88.4013 -114.534 PRESSAVG: 523550 -71.4374 -48.6558 -75.3219 -48.6558 25.8626 -14.0398 -75.3219 -14.0398 24.8881 GPRESSAVG: 523550 -72.2942 -46.0251 -74.5333 -57.0668 32.6415 -19.0434 -61.7392 -11.4244 20.3899 ENERGY: 523550 2880.2755 12477.6948 6544.0686 243.9468 -120778.4825 1435.6275 0.0000 0.0000 31433.9425 -65762.9268 306.0990 -65543.6631 -65545.7966 307.1142 -41.6745 -27.2028 462347.4022 -6.8956 -6.4209 PRESSURE: 523600 226.897 65.0014 -187.441 65.0014 -305.481 -71.7792 -187.441 -71.7792 -553.111 GPRESSURE: 523600 143.815 138.453 -96.8909 45.9223 -267.061 -198.462 -197.421 65.5712 -441.326 PRESSAVG: 523600 -118.085 -32.3797 -104.548 -32.3797 -51.4909 -62.0968 -104.548 -62.0968 -11.6338 GPRESSAVG: 523600 -120.112 -33.011 -102.056 -26.051 -49.836 -56.4312 -102.241 -53.3168 -8.60785 ENERGY: 523600 2970.1766 12428.0289 6553.9864 280.3544 -121225.0123 1809.1215 0.0000 0.0000 31399.2006 -65784.1440 305.7607 -65562.9363 -65570.0322 307.6779 -210.5653 -188.1905 461310.4950 -60.4033 -59.5186 PRESSURE: 523650 290.85 -269.624 -185.777 -269.624 -549.963 -272.631 -185.777 -272.631 -227.424 GPRESSURE: 523650 278.66 -206.155 -134.036 -260.537 -435.777 -287.516 -287.555 -233.356 -269.229 PRESSAVG: 523650 1.26212 -82.7357 -61.9396 -82.7357 -17.3103 -61.486 -61.9396 -61.486 -121.017 GPRESSAVG: 523650 6.91574 -93.8546 -64.1361 -83.1342 -25.8867 -66.1062 -62.9914 -64.0047 -119.541 ENERGY: 523650 2888.1897 12514.9838 6496.7677 268.6330 -120883.1751 1389.0010 0.0000 0.0000 31638.8729 -65686.7270 308.0946 -65470.1991 -65457.2567 307.9137 -162.1793 -142.1154 461941.4950 -45.6883 -46.1708 PRESSURE: 523700 -106.516 29.4525 302.856 29.4525 -76.4196 -153.993 302.856 -153.993 60.019 GPRESSURE: 523700 -155.266 -75.403 213.444 17.9799 -84.8135 -133.236 209.449 29.4701 142.698 PRESSAVG: 523700 -42.6454 -75.1313 112.307 -75.1313 -31.4883 -102.731 112.307 -102.731 48.5011 GPRESSAVG: 523700 -49.0906 -74.7289 107.754 -65.15 -25.2617 -110.799 110.248 -94.6759 43.7238 ENERGY: 523700 2898.2832 12358.4122 6459.2773 246.5928 -120627.8723 1505.3486 0.0000 0.0000 31650.8007 -65509.1575 308.2108 -65290.7590 -65282.6946 308.5032 -40.9721 -32.4603 461661.2250 -8.5442 -10.2095 PRESSURE: 523750 -300.197 111.774 293.691 111.774 -550.6 -195.217 293.691 -195.217 -411.561 GPRESSURE: 523750 -271.639 115.254 295.348 22.6879 -461.164 -351.218 183.94 -73.1714 -467.14 PRESSAVG: 523750 -14.5427 -29.4388 112.623 -29.4388 23.4753 -85.0323 112.623 -85.0323 22.9246 GPRESSAVG: 523750 -16.5004 -25.8776 123.613 -41.8368 22.6127 -89.8097 109.386 -72.5619 25.8572 ENERGY: 523750 2995.8046 12262.5009 6492.2038 278.4603 -120625.3777 1186.2370 0.0000 0.0000 31867.3057 -65542.8655 310.3191 -65322.2451 -65321.3437 308.4361 -420.7861 -399.9809 461585.2313 10.6191 10.6565 PRESSURE: 523800 92.0768 -63.7347 103.501 -63.7347 -211.685 -377.258 103.501 -377.258 -324.014 GPRESSURE: 523800 112.013 29.5774 108.06 -43.7098 -179.882 -431.022 114.306 -408.436 -288.323 PRESSAVG: 523800 -4.65638 -57.2354 -127.336 -57.2354 -7.01165 -71.1978 -127.336 -71.1978 -21.6986 GPRESSAVG: 523800 -5.76086 -60.9309 -123.872 -53.8099 1.01672 -63.32 -127.052 -82.202 -26.95 ENERGY: 523800 2964.2580 12509.8536 6476.6715 262.0184 -120878.3378 1425.7199 0.0000 0.0000 31775.3951 -65464.4214 309.4240 -65245.9239 -65236.1287 309.5140 -147.8739 -118.7307 460135.7278 -11.1222 -10.5647 PRESSURE: 523850 -49.7441 2.28238 -101.372 2.28238 184.372 -8.14408 -101.372 -8.14408 -375.322 GPRESSURE: 523850 -75.0784 -49.1527 -122.641 -56.4275 183.867 11.1153 -161.035 -1.03349 -290.905 PRESSAVG: 523850 -58.5991 93.7129 9.20057 93.7129 -18.7746 -14.9234 9.20057 -14.9234 -17.414 GPRESSAVG: 523850 -56.7984 96.5923 1.98973 101.556 -28.6821 -15.803 12.7673 -24.2851 -12.8989 ENERGY: 523850 2906.8780 12448.4018 6504.9210 261.4501 -120577.1930 1273.2399 0.0000 0.0000 31700.2307 -65482.0715 308.6921 -65254.8978 -65276.3063 310.4529 -80.2313 -60.7054 460249.6166 -31.5959 -32.7931 PRESSURE: 523900 28.0638 55.9919 -122.641 55.9919 -184.542 -99.0792 -122.641 -99.0792 -16.6237 GPRESSURE: 523900 -63.2574 55.6982 -133.323 46.5719 -41.6376 -234.79 2.12291 -37.4844 2.0152 PRESSAVG: 523900 103.504 10.6976 -7.89048 10.6976 60.8086 12.4029 -7.89048 12.4029 7.18177 GPRESSAVG: 523900 102.846 13.74 -2.13437 -1.00407 62.7075 3.27418 -16.4361 24.272 7.05048 ENERGY: 523900 2916.3022 12477.2923 6496.1925 280.1942 -120892.4112 1487.1611 0.0000 0.0000 31712.1003 -65523.1687 308.8077 -65302.2650 -65299.6808 309.8243 -57.7007 -34.2933 459829.3222 57.1650 57.5346 PRESSURE: 523950 6.78031 -118.903 -324.739 -118.903 131.928 -73.667 -324.739 -73.667 169.71 GPRESSURE: 523950 47.4549 -66.4758 -335.306 -187.552 201.617 3.40729 -227.662 65.9953 100.361 PRESSAVG: 523950 78.6298 53.1505 -81.5903 53.1505 72.8475 -125.047 -81.5903 -125.047 7.90458 GPRESSAVG: 523950 76.164 60.1445 -88.8356 51.9306 76.646 -111.252 -76.2937 -115.814 6.88067 ENERGY: 523950 2913.6275 12405.3601 6486.3842 255.0221 -120626.9330 1283.0791 0.0000 0.0000 31903.3042 -65380.1557 310.6696 -65162.1565 -65149.9355 310.0530 102.8058 116.4777 460520.6030 53.1273 53.2302 PRESSURE: 524000 -579.545 -368.167 -47.4892 -368.167 -576.477 -1.07632 -47.4892 -1.07632 -709.348 GPRESSURE: 524000 -563.6 -295.295 -89.3865 -268.503 -500.458 -99.44 -211.727 146.295 -717.852 PRESSAVG: 524000 -76.7709 -43.4014 98.6562 -43.4014 10.9402 -21.1256 98.6562 -21.1256 -93.1347 GPRESSAVG: 524000 -65.6727 -43.277 98.2953 -38.3188 1.92339 -24.5093 82.2525 -35.6631 -91.2729 TIMING: 524000 CPU: 620.713, 0.0285101/step Wall: 620.713, 0.0285101/step, 1.80564 hours remaining, 81627 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: 524000 2924.1114 12624.1551 6532.6594 280.9325 -120693.6563 1262.6246 0.0000 0.0000 31820.4527 -65248.7207 309.8628 -65024.1642 -65032.8472 309.9174 -621.7898 -593.9698 460529.2695 -52.9884 -51.6741 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 524000 WRITING COORDINATES TO DCD FILE AT STEP 524000 WRITING COORDINATES TO RESTART FILE AT STEP 524000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 524000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 524050 -98.9501 221.028 -65.4354 221.028 89.3851 97.5537 -65.4354 97.5537 535.737 GPRESSURE: 524050 4.8217 30.9964 -101.059 163.102 112.89 182.34 189.548 340.521 499.851 PRESSAVG: 524050 -44.6452 -31.1736 10.4179 -31.1736 46.7982 -128.688 10.4179 -128.688 -82.5502 GPRESSAVG: 524050 -49.0552 -33.955 0.0133211 -25.6321 37.9423 -120.941 27.164 -118.385 -76.1814 ENERGY: 524050 2819.0109 12462.4099 6582.3931 241.4096 -120608.2717 1423.1144 0.0000 0.0000 31749.2037 -65330.7301 309.1690 -65111.1078 -65096.7743 310.4334 175.3905 205.8543 460320.1140 -26.7991 -29.0981 PRESSURE: 524100 145.289 0.649986 117.279 0.649986 -309.449 8.32049 117.279 8.32049 -295.983 GPRESSURE: 524100 87.4938 -10.8008 84.8472 71.8626 -246.755 65.292 153.905 -78.8754 -193.729 PRESSAVG: 524100 7.67439 -29.8511 -3.48232 -29.8511 23.3447 -53.9306 -3.48232 -53.9306 65.4198 GPRESSAVG: 524100 5.51382 -26.3643 -6.58943 -30.4969 23.1821 -53.0672 5.44688 -64.4358 60.6887 ENERGY: 524100 2816.3065 12474.4585 6574.5809 267.3743 -120880.1407 1507.1673 0.0000 0.0000 31850.8055 -65389.4476 310.1584 -65165.1629 -65172.5418 309.9327 -153.3812 -117.6633 460663.8935 32.1463 29.7949 PRESSURE: 524150 410.585 -12.2747 155.264 -12.2747 54.8775 -217.587 155.264 -217.587 -73.3097 GPRESSURE: 524150 363.69 -89.4633 84.4872 -121.456 169.112 -292.251 74.6501 -216.73 -75.8588 PRESSAVG: 524150 17.7377 -13.8993 57.3039 -13.8993 -67.973 -53.5505 57.3039 -53.5505 -36.8519 GPRESSAVG: 524150 12.7458 -14.0402 66.1564 -7.76693 -59.2751 -74.9776 42.5135 -55.3837 -37.8764 ENERGY: 524150 2840.0622 12493.7320 6540.5490 252.1681 -121045.2831 1641.9870 0.0000 0.0000 31824.0779 -65452.7068 309.8981 -65228.9225 -65234.3805 309.5593 130.7178 152.3143 460095.6904 -29.0291 -28.1352 PRESSURE: 524200 -452.685 -213.835 -379.659 -213.835 19.76 -25.6726 -379.659 -25.6726 19.8904 GPRESSURE: 524200 -302.676 -324.312 -429.3 -122.757 -94.2513 -62.1463 -334.402 -18.3155 36.2826 PRESSAVG: 524200 43.2123 -2.46871 33.9901 -2.46871 -22.7424 -123.347 33.9901 -123.347 9.90333 GPRESSAVG: 524200 52.6371 2.28451 31.49 -8.15824 -27.4425 -113.024 44.8905 -117.723 5.46405 ENERGY: 524200 2886.6221 12334.8618 6584.5003 277.1956 -120588.6837 1227.1584 0.0000 0.0000 31745.0407 -65533.3048 309.1285 -65313.1554 -65307.0071 309.0810 -137.6783 -120.2149 460383.5137 10.1244 10.2195 PRESSURE: 524250 97.8909 7.80862 -151.027 7.80862 -440.115 -14.1557 -151.027 -14.1557 490.817 GPRESSURE: 524250 137.411 -82.9147 -150.341 -48.9844 -335.14 -105.351 -155.186 -127.168 347.784 PRESSAVG: 524250 -92.0842 -18.0847 20.8432 -18.0847 -56.8553 -45.2509 20.8432 -45.2509 77.4577 GPRESSAVG: 524250 -98.6005 -35.5449 34.3344 -11.4364 -59.5601 -34.7119 6.73053 -50.7904 87.6616 ENERGY: 524250 2840.1438 12456.8315 6589.3720 302.1134 -121114.6847 1636.8894 0.0000 0.0000 31616.8467 -65672.4879 307.8801 -65452.0640 -65450.1716 307.9473 49.5308 50.0183 459484.4637 -23.8273 -23.4997 PRESSURE: 524300 -91.7062 -3.37792 204.368 -3.37792 185.712 48.8952 204.368 48.8952 341.529 GPRESSURE: 524300 -100.921 -40.2077 179.196 121.893 273.916 -35.8215 138.688 155.841 338.84 PRESSAVG: 524300 6.6902 30.0212 21.765 30.0212 -91.2218 -127.533 21.765 -127.533 15.4825 GPRESSAVG: 524300 18.3428 48.4198 18.4386 20.1538 -92.702 -136.207 24.4054 -130.283 10.9296 ENERGY: 524300 2966.0885 12460.9808 6538.7975 262.6217 -120907.6627 1447.2825 0.0000 0.0000 31734.2991 -65497.5925 309.0239 -65274.1791 -65285.3608 309.9529 145.1784 170.6115 459707.8865 -23.0164 -21.1432 PRESSURE: 524350 -266.112 -46.9548 -82.7242 -46.9548 588.068 125.231 -82.7242 125.231 -201.768 GPRESSURE: 524350 -297.294 -46.6795 -107.273 26.5024 668.487 135.241 -177.203 -21.3932 -251.729 PRESSAVG: 524350 2.17535 -118.085 -76.9762 -118.085 90.1668 -60.4864 -76.9762 -60.4864 -23.6791 GPRESSAVG: 524350 -4.6764 -127.253 -91.2318 -113.374 94.8073 -53.6096 -82.4428 -62.0372 -19.0636 ENERGY: 524350 2962.3012 12374.3551 6521.0163 272.1986 -121207.3642 1651.9359 0.0000 0.0000 31820.8390 -65604.7179 309.8666 -65382.1628 -65385.2136 309.2164 40.0624 39.8214 459615.5409 22.8877 23.6891 PRESSURE: 524400 372.003 -157.981 226.489 -157.981 -46.9984 -112.678 226.489 -112.678 237.879 GPRESSURE: 524400 363.117 -151.361 124.725 -90.7475 113.429 -117.17 318.861 12.5808 179.862 PRESSAVG: 524400 37.5805 -101.893 16.2947 -101.893 83.2019 -42.6563 16.2947 -42.6563 4.16932 GPRESSAVG: 524400 39.3724 -90.8127 9.69957 -103.843 84.3971 -33.7909 29.9194 -58.7845 -2.65745 ENERGY: 524400 2876.0730 12384.5910 6577.4082 274.9327 -121496.0860 1850.2899 0.0000 0.0000 31912.5633 -65620.2278 310.7598 -65397.0721 -65402.2313 309.1864 187.6279 218.8025 459706.7131 41.6506 40.3707 PRESSURE: 524450 -449.771 247.452 357.403 247.452 344.54 192.56 357.403 192.56 -162.442 GPRESSURE: 524450 -392.12 274.125 314.321 135.721 249.536 278.149 372.35 219.091 -20.568 PRESSAVG: 524450 1.54817 -27.4766 12.0758 -27.4766 -25.0678 -72.2588 12.0758 -72.2588 12.2391 GPRESSAVG: 524450 10.7538 -33.2571 23.0143 -17.8793 -36.0256 -82.7419 18.1859 -57.991 12.7885 ENERGY: 524450 2829.4515 12538.0869 6556.4262 280.7536 -121105.8299 1615.8181 0.0000 0.0000 31628.6734 -65656.6201 307.9953 -65433.9627 -65439.6589 308.8880 -89.2246 -54.3840 460572.4875 -3.7602 -4.1611 PRESSURE: 524500 -20.3902 2.48889 -278.152 2.48889 1.22681 52.4603 -278.152 52.4603 512.737 GPRESSURE: 524500 -95.4311 102.79 -225.892 -8.0331 34.5313 247.329 -42.8886 22.0764 565.812 PRESSAVG: 524500 -164.507 3.10969 -33.3455 3.10969 -161.469 47.2243 -33.3455 47.2243 -43.3063 GPRESSAVG: 524500 -168.738 -1.77779 -37.7763 10.7517 -157.624 38.4548 -42.808 45.0063 -44.8299 TIMING: 524500 CPU: 635.092, 0.028758/step Wall: 635.092, 0.028758/step, 1.81735 hours remaining, 81577 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: 524500 2833.2901 12481.2255 6523.0728 277.3633 -121275.2653 1739.8987 0.0000 0.0000 31676.4900 -65743.9250 308.4609 -65521.3500 -65527.0894 308.6010 164.5247 168.3041 459936.9606 -123.0939 -123.7305 PRESSURE: 524550 -180.113 79.055 85.1665 79.055 -487.471 -262.263 85.1665 -262.263 226.311 GPRESSURE: 524550 -44.885 17.5126 182.775 45.4895 -403.861 -238.761 115.508 -91.0396 122.496 PRESSAVG: 524550 -2.86743 27.7302 -8.02282 27.7302 14.1553 -60.4383 -8.02282 -60.4383 55.8387 GPRESSAVG: 524550 -4.89055 29.6602 -1.71666 23.3353 17.3117 -49.1871 -6.26233 -55.0417 51.3144 ENERGY: 524550 2893.5412 12392.0832 6534.3096 286.8804 -120794.5361 1254.4341 0.0000 0.0000 31718.8403 -65714.4472 308.8733 -65494.9445 -65489.1027 308.9413 -147.0910 -108.7498 460730.2046 22.3755 21.2452 PRESSURE: 524600 158.086 -28.5889 -244.466 -28.5889 291.027 -48.6224 -244.466 -48.6224 -112.459 GPRESSURE: 524600 129.029 -63.9995 -123.752 -37.3756 353.095 -250.154 -138.699 -169.485 -111.497 PRESSAVG: 524600 25.4336 -38.258 62.6284 -38.258 10.5431 -39.0613 62.6284 -39.0613 -35.9416 GPRESSAVG: 524600 30.9801 -43.5088 68.8647 -40.7027 12.2946 -45.5378 60.5544 -31.5783 -36.7639 ENERGY: 524600 2893.0204 12443.1606 6511.0933 279.7423 -121128.4788 1531.1433 0.0000 0.0000 31884.0586 -65586.2603 310.4822 -65366.9391 -65361.9355 308.9938 112.2180 123.5423 460014.3796 0.0117 2.1703 PRESSURE: 524650 141.766 94.653 303.305 94.653 -41.3117 -223.88 303.305 -223.88 -373.136 GPRESSURE: 524650 134.285 -10.4937 222.867 114.607 -42.4323 -146.781 262.775 -305.234 -350.914 PRESSAVG: 524650 -82.2316 105.068 45.8798 105.068 -21.7889 -5.80761 45.8798 -5.80761 -37.1741 GPRESSAVG: 524650 -84.7468 106.391 27.5499 108.238 -27.5605 -15.0247 42.3336 -18.4347 -32.5341 ENERGY: 524650 2851.4114 12657.0473 6526.5890 280.2187 -121056.7135 1550.8912 0.0000 0.0000 31706.8870 -65483.6690 308.7569 -65262.7538 -65264.1257 309.3209 -90.8938 -86.3536 460713.0110 -47.0649 -48.2804 PRESSURE: 524700 523.225 58.8116 -202.851 58.8116 -166.477 -316.133 -202.851 -316.133 -126.892 GPRESSURE: 524700 521.508 -67.1614 -235.828 42.1115 -48.2301 -280.001 -226.579 -155.031 -138.706 PRESSAVG: 524700 13.704 6.73213 115.983 6.73213 55.0795 -89.7529 115.983 -89.7529 98.3459 GPRESSAVG: 524700 15.2751 10.9509 121.05 0.456981 61.6085 -78.1369 124.493 -80.3265 92.4165 ENERGY: 524700 2866.3164 12442.6598 6560.7683 245.4761 -120756.5061 1472.3802 0.0000 0.0000 31676.3646 -65492.5407 308.4597 -65272.2321 -65268.8262 309.6268 76.6185 111.5241 460650.1903 55.7098 56.4334 PRESSURE: 524750 -122.122 -7.91657 -55.2538 -7.91657 268.804 295.309 -55.2538 295.309 -416.379 GPRESSURE: 524750 -77.3931 -93.4319 -20.6233 25.4388 163.904 276.236 -16.755 293.109 -273.98 PRESSAVG: 524750 -55.209 -72.6743 15.0688 -72.6743 11.582 -56.581 15.0688 -56.581 -76.6997 GPRESSAVG: 524750 -58.0295 -75.0695 12.4928 -82.0219 14.1486 -55.4136 9.83326 -45.9325 -74.0916 ENERGY: 524750 2939.4343 12470.1707 6514.6976 262.3272 -120937.7993 1525.5244 0.0000 0.0000 31616.3830 -65609.2621 307.8756 -65384.8674 -65396.0843 308.3700 -89.8988 -62.4895 460715.3053 -40.1089 -39.3242 PRESSURE: 524800 203.945 -23.4603 -119.168 -23.4603 -144.984 -309.703 -119.168 -309.703 172.548 GPRESSURE: 524800 311.208 -37.3114 -262.731 -176.489 -218.583 -145.327 -11.817 -333.283 226.63 PRESSAVG: 524800 150.665 -176.059 34.9919 -176.059 -21.751 18.3139 34.9919 18.3139 -66.8154 GPRESSAVG: 524800 150.16 -170.225 36.917 -164.538 -19.96 15.7003 46.3762 2.52109 -66.6697 ENERGY: 524800 2971.3769 12388.0125 6517.1333 258.1502 -120807.2632 1428.3190 0.0000 0.0000 31826.2756 -65417.9957 309.9195 -65195.7522 -65201.1799 308.6477 77.1698 106.4183 461248.2290 20.6997 21.1768 PRESSURE: 524850 187.822 -187.815 -184.178 -187.815 308.474 -339.597 -184.178 -339.597 195.024 GPRESSURE: 524850 224.215 -101.638 -210.286 -285.776 306.488 -195.614 -13.6959 -224.959 196.659 PRESSAVG: 524850 5.66413 -117.752 92.6246 -117.752 49.1975 -122.799 92.6246 -122.799 26.9198 GPRESSAVG: 524850 3.94118 -119.633 92.3366 -119.572 43.0228 -121.428 84.7858 -113.724 28.3236 ENERGY: 524850 2876.8518 12484.2371 6527.5100 253.1445 -120893.0022 1524.9514 0.0000 0.0000 31949.4716 -65276.8357 311.1192 -65056.4237 -65051.7873 310.3012 230.4401 242.4542 461180.0959 27.2605 25.0959 PRESSURE: 524900 -298.74 88.8137 -156.381 88.8137 4.86649 -343.913 -156.381 -343.913 28.3196 GPRESSURE: 524900 -335.282 154.252 -48.0862 97.2005 98.053 -256.545 -175.403 -422.162 9.37807 PRESSAVG: 524900 -10.7228 55.0667 -10.5407 55.0667 -8.83371 9.45956 -10.5407 9.45956 35.2238 GPRESSAVG: 524900 -12.106 60.818 -7.14803 43.0857 5.56142 -0.92732 -6.35848 2.98059 33.2208 ENERGY: 524900 2898.3581 12548.9359 6497.1110 282.0089 -121009.0180 1541.1411 0.0000 0.0000 31960.2758 -65281.1872 311.2244 -65055.5363 -65069.8114 310.3865 -88.5180 -75.9503 460589.2453 5.2224 8.8920 PRESSURE: 524950 22.173 -152.574 395.548 -152.574 86.0551 109.413 395.548 109.413 -407.063 GPRESSURE: 524950 76.6698 -156.938 359.888 -123.356 -3.74716 149.137 383.546 89.544 -291.44 PRESSAVG: 524950 -14.6642 -27.4928 38.3447 -27.4928 -16.4607 44.8101 38.3447 44.8101 21.7059 GPRESSAVG: 524950 -19.2243 -33.089 38.3127 -24.3536 -16.5418 60.2879 35.7246 38.3969 21.7226 ENERGY: 524950 2909.0605 12467.5214 6572.3840 250.3013 -120733.1046 1407.5433 0.0000 0.0000 31818.7347 -65307.5593 309.8461 -65083.9592 -65084.9202 310.9800 -99.6117 -72.8390 461120.3987 -3.1397 -4.6812 WRITING COORDINATES TO DCD FILE AT STEP 525000 WRITING COORDINATES TO RESTART FILE AT STEP 525000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 525000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 525000 -202.933 -324.266 -259.266 -324.266 200.734 -198.363 -259.266 -198.363 -509.787 GPRESSURE: 525000 -164.581 -174.791 -176.479 -203.289 178.906 -31.5243 -178.241 -231.828 -467.41 PRESSAVG: 525000 -37.4921 -73.3368 71.8497 -73.3368 5.1467 133.621 71.8497 133.621 -95.8422 GPRESSAVG: 525000 -27.2214 -68.6785 71.951 -66.8381 -11.7059 134.215 79.9008 130.817 -89.4258 TIMING: 525000 CPU: 649.326, 0.0284668/step Wall: 649.326, 0.0284668/step, 1.79499 hours remaining, 81578 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: 525000 2904.4108 12542.5314 6553.7246 263.3553 -120616.3509 1385.6691 0.0000 0.0000 31778.1654 -65188.4943 309.4510 -64965.9513 -64965.5796 310.4079 -170.6620 -151.0286 460835.1335 -42.7292 -42.7844 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 525000 PRESSURE: 525050 -446.221 -89.7211 438.901 -89.7211 -632.147 22.6668 438.901 22.6668 -444.978 GPRESSURE: 525050 -407.572 -22.8681 236.002 -195.353 -515.614 -71.0391 445.905 25.1253 -554.863 PRESSAVG: 525050 49.1964 -21.5519 12.8486 -21.5519 -15.9619 -25.0605 12.8486 -25.0605 -90.0338 GPRESSAVG: 525050 39.8512 -18.8125 11.3242 -22.2821 -7.34559 -39.4193 8.99552 -19.5816 -88.872 ENERGY: 525050 2872.8883 12603.7001 6481.4962 277.6997 -120617.7894 1197.0555 0.0000 0.0000 32039.1740 -65145.7756 311.9927 -64924.0330 -64919.4546 310.8545 -507.7824 -492.6829 461052.9510 -18.9331 -18.7888 PRESSURE: 525100 -140.616 -217.856 -111.339 -217.856 -111.613 176.064 -111.339 176.064 261.357 GPRESSURE: 525100 -87.1692 -169.927 -151.921 -275.812 -36.8649 -16.0872 -63.4038 105.161 225.74 PRESSAVG: 525100 45.0051 -77.7904 58.4786 -77.7904 -16.1653 -94.6374 58.4786 -94.6374 -30.3937 GPRESSAVG: 525100 57.016 -83.9084 59.9632 -73.8657 -15.1176 -85.4979 49.108 -101.744 -44.938 ENERGY: 525100 2956.8954 12427.3492 6476.7021 265.6748 -120750.2345 1438.8788 0.0000 0.0000 32029.0264 -65155.7078 311.8939 -64932.1131 -64937.1715 311.3879 3.0427 33.9018 461423.4559 -0.5179 -1.0132 PRESSURE: 525150 -376.051 73.6693 -96.0711 73.6693 47.0699 -268.935 -96.0711 -268.935 -61.5524 GPRESSURE: 525150 -352.826 198.958 -272.659 144.888 82.8928 -272.898 -53.9894 -367.871 -14.5416 PRESSAVG: 525150 -16.7865 -45.5229 -109.194 -45.5229 -29.5604 -143.954 -109.194 -143.954 16.2441 GPRESSAVG: 525150 -16.7377 -36.5634 -111.395 -39.8393 -30.2106 -150.243 -100.845 -146.689 23.9808 ENERGY: 525150 2927.3336 12531.5861 6552.6891 259.2932 -120905.8860 1547.4380 0.0000 0.0000 31943.9941 -65143.5519 311.0658 -64919.5729 -64922.2867 311.5077 -130.1778 -94.8250 461925.8381 -10.0342 -7.6558 PRESSURE: 525200 -271.334 -286.901 -59.0161 -286.901 -486.777 201.758 -59.0161 201.758 -91.6531 GPRESSURE: 525200 -218.748 -384.241 -97.8471 -155.585 -397.765 163.062 -32.1747 234.321 -154.187 PRESSAVG: 525200 -82.1478 -26.0029 -59.6865 -26.0029 10.9598 -157.485 -59.6865 -157.485 -9.01265 GPRESSAVG: 525200 -88.2528 -30.7361 -68.5728 -25.5254 10.2386 -152.072 -51.8099 -149.853 -8.2145 ENERGY: 525200 2891.9643 12404.6865 6593.1848 255.4571 -120847.4973 1590.4183 0.0000 0.0000 31995.8488 -65115.9374 311.5708 -64896.8826 -64881.8693 311.4567 -283.2546 -256.9001 463440.8519 -26.7336 -28.7429 PRESSURE: 525250 1.12268 266.904 205.625 266.904 -8.71985 200.358 205.625 200.358 241.329 GPRESSURE: 525250 -59.5563 251.589 85.4037 151.257 45.1817 49.7416 134.678 137.618 311.884 PRESSAVG: 525250 -50.4973 -62.9812 1.43654 -62.9812 -7.8529 -37.7771 1.43654 -37.7771 -45.4744 GPRESSAVG: 525250 -50.8731 -60.1744 9.48879 -62.0945 -14.5604 -37.9328 -0.197857 -35.926 -41.7931 ENERGY: 525250 2832.4450 12475.0982 6517.1002 265.9665 -120951.8141 1588.5820 0.0000 0.0000 32060.8822 -65211.7400 312.2041 -64991.6133 -64980.9130 311.4725 77.9105 99.1698 462276.1848 -34.6082 -35.7422 PRESSURE: 525300 242.436 -56.5016 -114.369 -56.5016 -21.0638 2.24258 -114.369 2.24258 250.792 GPRESSURE: 525300 245.564 -29.3612 -119.101 -35.7216 78.2009 -205.417 -227.738 -37.6002 178.725 PRESSAVG: 525300 -71.0887 -72.7865 -67.585 -72.7865 54.5035 -111.021 -67.585 -111.021 -47.1085 GPRESSAVG: 525300 -70.0486 -69.3996 -64.5135 -70.6443 53.9694 -127.714 -77.5524 -125.044 -54.5881 ENERGY: 525300 2920.6447 12479.9703 6539.0533 244.7410 -121031.4524 1727.9701 0.0000 0.0000 31932.1499 -65186.9232 310.9505 -64962.1993 -64969.0772 310.7912 157.3882 167.4967 461094.5467 -21.2313 -23.5558 PRESSURE: 525350 -351.285 83.7598 -103.617 83.7598 -197.848 -126.693 -103.617 -126.693 -0.0769207 GPRESSURE: 525350 -337.386 38.493 -178.537 62.3878 59.0963 -137.747 -87.6114 -107.058 -102.543 PRESSAVG: 525350 -9.99915 -23.2604 -126.631 -23.2604 34.01 -26.0291 -126.631 -26.0291 71.1961 GPRESSAVG: 525350 -10.9205 -20.4601 -137.553 -18.797 39.2989 -28.4241 -115.249 -16.549 73.2837 ENERGY: 525350 2978.3446 12420.1971 6521.0677 263.7059 -120956.1596 1504.3035 0.0000 0.0000 32036.0097 -65232.5312 311.9619 -65009.7718 -65008.7224 310.5036 -183.0701 -126.9442 461527.8647 31.7357 33.8874 PRESSURE: 525400 -8.48576 45.5326 182.762 45.5326 -262.058 -268.057 182.762 -268.057 -433.71 GPRESSURE: 525400 50.2623 -77.6093 84.5724 -15.703 -261.385 -253.839 50.702 -262.265 -417.915 PRESSAVG: 525400 -24.4933 -15.9052 -114.283 -15.9052 -122.828 -14.72 -114.283 -14.72 -19.8305 GPRESSAVG: 525400 -19.184 -15.9283 -104.294 -25.2386 -115.399 -14.4622 -113.996 -19.3599 -22.3398 ENERGY: 525400 2892.6074 12444.8197 6526.8856 256.9047 -121087.8290 1490.5489 0.0000 0.0000 32205.4809 -65270.5819 313.6122 -65047.8688 -65045.7417 311.9669 -234.7511 -209.6795 460976.0244 -55.7173 -52.3075 PRESSURE: 525450 384.044 161.182 43.9825 161.182 -22.33 -300.483 43.9825 -300.483 223.418 GPRESSURE: 525450 405.148 158.047 190.96 101.67 -23.6319 -315.685 156.027 -170.945 265.63 PRESSAVG: 525450 -49.8596 -20.6161 30.4405 -20.6161 0.861844 -51.3381 30.4405 -51.3381 85.6053 GPRESSAVG: 525450 -57.7357 -20.9371 31.2056 -29.1698 -1.07225 -38.9213 22.0651 -47.2099 94.6611 ENERGY: 525450 2907.2761 12407.8021 6523.0576 263.1176 -121137.0402 1725.3607 0.0000 0.0000 32027.1301 -65283.2960 311.8754 -65059.1035 -65063.0905 311.5125 195.0440 215.7154 460735.6312 12.2025 11.9510 PRESSURE: 525500 346.746 123.492 253.062 123.492 252.96 205.165 253.062 205.165 668.755 GPRESSURE: 525500 331.109 56.1137 155.377 205.195 337.412 106.757 166.249 104.459 641.261 PRESSAVG: 525500 -3.35287 -60.5263 -46.9706 -60.5263 -17.438 -55.36 -46.9706 -55.36 -89.3256 GPRESSAVG: 525500 8.783 -55.5219 -54.3804 -56.9578 -24.614 -55.184 -40.6805 -70.9443 -97.4676 TIMING: 525500 CPU: 663.513, 0.0283755/step Wall: 663.513, 0.0283755/step, 1.78529 hours remaining, 81597 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: 525500 2872.9089 12490.0963 6552.3492 270.5450 -120969.4994 1560.7115 0.0000 0.0000 31927.2103 -65295.6781 310.9024 -65072.4471 -65073.5221 310.1687 422.8204 436.5937 461515.8384 -36.7055 -37.7662 PRESSURE: 525550 -159.184 60.9296 257.886 60.9296 57.8632 -270.998 257.886 -270.998 -246.566 GPRESSURE: 525550 -226.34 -39.8783 294.602 -9.58314 116.855 -220.555 232.196 -200.312 -134.969 PRESSAVG: 525550 48.1445 43.7429 26.5555 43.7429 20.6996 26.0861 26.5555 26.0861 -28.4372 GPRESSAVG: 525550 46.2759 41.3883 29.2233 47.9382 22.6472 19.845 19.6824 28.7508 -19.4444 ENERGY: 525550 2874.4654 12511.3826 6546.9073 267.9889 -121228.2795 1691.9324 0.0000 0.0000 32088.8092 -65246.7937 312.4760 -65028.6940 -65011.3446 311.3835 -115.9621 -81.4847 460928.5986 13.4690 16.4929 PRESSURE: 525600 -95.1276 38.5702 -125.803 38.5702 143.793 -331.733 -125.803 -331.733 -331.213 GPRESSURE: 525600 -99.4384 56.0964 -74.0195 67.7586 177.815 -498.236 50.9045 -53.9122 -322.081 PRESSAVG: 525600 13.4085 19.3921 16.5503 19.3921 30.4901 -58.5285 16.5503 -58.5285 43.2532 GPRESSAVG: 525600 16.6078 27.6546 19.488 7.57327 27.9172 -57.1869 22.1562 -46.7271 41.4444 ENERGY: 525600 2894.9647 12553.3532 6539.0859 271.0570 -120780.4511 1443.8450 0.0000 0.0000 31922.5696 -65155.5757 310.8572 -64932.8236 -64936.6512 310.5895 -94.1826 -81.2349 461339.6286 29.0506 28.6564 PRESSURE: 525650 150.342 -83.7581 -252.334 -83.7581 -249.077 30.0497 -252.334 30.0497 -438.818 GPRESSURE: 525650 53.7382 -52.9661 -152.079 -76.8692 -197.036 -45.6253 -170.064 102.943 -321.037 PRESSAVG: 525650 13.992 61.261 -8.19018 61.261 -79.3112 19.1084 -8.19018 19.1084 -1.18704 GPRESSAVG: 525650 11.2121 53.8782 2.79092 65.8837 -79.6817 27.8217 -8.31852 13.4942 0.372547 ENERGY: 525650 2911.7080 12519.8315 6504.3735 246.8878 -120880.1948 1443.8576 0.0000 0.0000 31932.1906 -65321.3457 310.9509 -65094.3933 -65109.2203 310.8693 -179.1845 -154.7781 460830.1078 -22.1688 -22.6990 PRESSURE: 525700 -140.916 -89.0457 -210.152 -89.0457 86.7633 -56.5675 -210.152 -56.5675 -321.207 GPRESSURE: 525700 -27.4661 -209.415 -210.441 -30.2477 34.2703 -50.395 -130.559 71.5074 -336.146 PRESSAVG: 525700 26.484 -141.622 12.0071 -141.622 56.1972 16.3275 12.0071 16.3275 -3.74595 GPRESSAVG: 525700 24.9524 -147.663 9.6025 -137.825 60.6863 4.06611 12.4512 17.6914 -7.54348 ENERGY: 525700 2877.5189 12459.3863 6508.4939 236.4201 -120598.3735 1295.0673 0.0000 0.0000 31864.0068 -65357.4802 310.2869 -65139.2617 -65124.3400 310.2392 -125.1199 -109.7805 460960.1997 26.3117 26.0318 PRESSURE: 525750 -221.135 -43.5711 -19.4097 -43.5711 -446.601 -251.942 -19.4097 -251.942 128.305 GPRESSURE: 525750 -156.643 -253.117 99.939 57.9968 -360.025 -152.354 -12.5447 -352.832 82.7439 PRESSAVG: 525750 -15.0783 24.6411 -24.9366 24.6411 71.7392 40.0974 -24.9366 40.0974 -89.739 GPRESSAVG: 525750 -12.6115 25.2509 -32.6329 22.4395 78.3675 49.5135 -16.638 36.0959 -91.3655 ENERGY: 525750 2888.9789 12522.9844 6535.0831 272.3628 -120891.9188 1422.1279 0.0000 0.0000 31818.1857 -65432.1960 309.8407 -65213.0057 -65205.8696 309.8626 -179.8102 -144.6413 460648.3054 -11.0260 -8.5365 PRESSURE: 525800 95.8411 -66.4515 -58.9961 -66.4515 331.733 27.1083 -58.9961 27.1083 -60.6314 GPRESSURE: 525800 1.92658 -37.4074 -45.0425 -60.3207 393.783 -54.7439 -106.152 47.2502 5.61044 PRESSAVG: 525800 -47.1509 -24.7204 5.51326 -24.7204 11.2664 -9.79725 5.51326 -9.79725 10.3247 GPRESSAVG: 525800 -47.353 -18.3163 5.56948 -30.3865 12.9108 -10.1563 5.51771 -6.49448 10.2674 ENERGY: 525800 2885.1150 12430.1543 6634.1297 275.8862 -120988.0940 1462.3334 0.0000 0.0000 31825.0777 -65475.3978 309.9078 -65252.4400 -65258.0757 310.2164 122.3141 133.7733 460442.6769 -8.5199 -8.0583 PRESSURE: 525850 52.6058 4.959 -0.0702363 4.959 18.9218 57.1208 -0.0702363 57.1208 9.81421 GPRESSURE: 525850 63.455 121.468 145.868 79.3526 -6.29836 104.144 -115.041 115.771 109.329 PRESSAVG: 525850 31.7735 -60.2212 -57.7905 -60.2212 27.8928 -53.2931 -57.7905 -53.2931 -28.26 GPRESSAVG: 525850 25.1258 -53.9532 -62.5533 -65.8352 23.2602 -54.742 -58.9142 -60.5531 -20.9253 ENERGY: 525850 2855.9861 12419.6553 6532.2386 249.2244 -120881.1729 1382.6150 0.0000 0.0000 31899.2643 -65542.1892 310.6303 -65321.8133 -65317.7723 310.1516 27.1140 55.4951 461002.8566 10.4688 9.1536 PRESSURE: 525900 -138.094 -27.1718 112.395 -27.1718 238.945 86.4364 112.395 86.4364 -235.762 GPRESSURE: 525900 -131.554 -42.0276 184.679 -125.428 264.628 58.3257 95.5086 100.655 -198.327 PRESSAVG: 525900 -79.0782 58.0602 -2.91186 58.0602 2.29622 -3.69825 -2.91186 -3.69825 58.85 GPRESSAVG: 525900 -78.2055 45.2344 3.83801 65.3937 1.11858 -3.08485 -6.09545 5.39197 57.4673 ENERGY: 525900 2911.1681 12386.3753 6539.3497 256.5540 -121045.9130 1440.7119 0.0000 0.0000 31911.5600 -65600.1941 310.7500 -65380.3024 -65373.9792 309.7347 -44.9702 -21.7513 460742.1934 -5.9773 -6.5399 PRESSURE: 525950 106.594 -57.2751 -108.372 -57.2751 -97.5059 -86.5342 -108.372 -86.5342 168.826 GPRESSURE: 525950 122.758 -19.6274 -280.416 -60.668 -59.5864 -1.99647 -84.0406 21.5672 148.042 PRESSAVG: 525950 -96.4545 54.0429 83.9278 54.0429 -7.06212 -17.4612 83.9278 -17.4612 65.3664 GPRESSAVG: 525950 -97.5001 68.8826 86.2341 43.0689 -8.68835 -17.5248 89.8405 -12.7123 71.4459 ENERGY: 525950 2869.0940 12405.9600 6579.2424 259.9084 -121092.1349 1528.6711 0.0000 0.0000 31983.4061 -65465.8529 311.4496 -65242.6114 -65248.9126 309.6252 59.3047 70.4046 461306.9203 -12.7167 -11.5809 WRITING COORDINATES TO DCD FILE AT STEP 526000 WRITING COORDINATES TO RESTART FILE AT STEP 526000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 526000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 526000 276.542 -61.3966 -223.521 -61.3966 358.361 -64.2936 -223.521 -64.2936 -177.74 GPRESSURE: 526000 232.59 34.528 -291.831 -114.611 399.258 -90.6025 -176.081 -61.2146 -86.9483 PRESSAVG: 526000 -32.7488 -11.7448 62.6077 -11.7448 43.0219 -5.78052 62.6077 -5.78052 -22.9106 GPRESSAVG: 526000 -26.4814 -27.3122 55.3117 4.81281 47.853 -12.026 56.12 -2.06387 -22.4433 TIMING: 526000 CPU: 677.666, 0.0283049/step Wall: 677.666, 0.0283049/step, 1.77692 hours remaining, 81591 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: 526000 2927.6110 12545.4086 6559.2189 259.8279 -121299.9204 1765.9542 0.0000 0.0000 31838.3246 -65403.5751 310.0368 -65179.0098 -65187.8640 310.2537 152.3876 181.6331 459867.8336 -4.2125 -0.3572 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 526000 PRESSURE: 526050 -612.317 -73.9601 -79.3406 -73.9601 -211.532 0.280937 -79.3406 0.280937 -380.136 GPRESSURE: 526050 -491.959 -17.0804 -73.4399 47.7111 -195.917 14.3772 -143.19 -56.3047 -398.193 PRESSAVG: 526050 20.7407 -43.9602 -38.2016 -43.9602 9.38073 151.48 -38.2016 151.48 -7.58836 GPRESSAVG: 526050 21.3057 -37.8949 -40.2955 -41.9871 7.21082 151.861 -35.8613 141.562 -5.04183 ENERGY: 526050 2875.9829 12631.7469 6591.9206 261.3063 -120679.6414 1156.5289 0.0000 0.0000 31721.7135 -65440.4422 308.9013 -65216.9850 -65217.7741 309.9981 -401.3284 -362.0229 461419.2003 7.5110 7.8249 PRESSURE: 526100 -33.5684 31.2871 20.124 31.2871 19.9471 -439.004 20.124 -439.004 92.8664 GPRESSURE: 526100 -21.6151 40.9205 -78.9863 16.9652 27.5782 -357.273 -102.689 -391.435 179.12 PRESSAVG: 526100 -14.2678 24.5846 -182.285 24.5846 -56.6574 36.1645 -182.285 36.1645 -65.5242 GPRESSAVG: 526100 -13.5978 28.3324 -180.204 7.88536 -50.7664 27.3971 -181.355 40.5644 -62.5208 ENERGY: 526100 2822.4944 12505.7438 6577.1350 269.2186 -121127.8545 1582.4913 0.0000 0.0000 31990.0925 -65380.6788 311.5147 -65160.5570 -65148.9755 309.2337 26.4150 61.6945 460208.5293 -45.4831 -42.2950 PRESSURE: 526150 91.964 2.63534 76.6163 2.63534 -229.592 40.4031 76.6163 40.4031 109.326 GPRESSURE: 526150 104.215 -54.7522 102.362 -24.8788 -176.214 -17.8438 -53.3288 -56.7457 126.33 PRESSAVG: 526150 -28.9047 2.7624 -169.117 2.7624 17.1285 -108.357 -169.117 -108.357 47.8755 GPRESSAVG: 526150 -29.0606 -3.87702 -163.08 3.09763 14.916 -99.256 -178.401 -106.342 51.7206 ENERGY: 526150 2889.0007 12453.7048 6618.2788 269.8991 -120853.3834 1554.6101 0.0000 0.0000 31709.2504 -65358.6396 308.7799 -65136.8932 -65130.1081 310.5962 -9.4340 18.1102 459944.2604 12.0331 12.5253 PRESSURE: 526200 -357.624 -3.36392 76.1985 -3.36392 -255.531 -101.548 76.1985 -101.548 -428.641 GPRESSURE: 526200 -261.689 -94.0921 204.505 55.6507 -185.717 -85.3537 81.9052 -30.0012 -463.359 PRESSAVG: 526200 35.4062 24.4932 -28.2693 24.4932 -147.085 -110.973 -28.2693 -110.973 -20.165 GPRESSAVG: 526200 36.8757 21.6979 -29.3899 29.5059 -137.4 -115.214 -12.9674 -113.619 -22.8385 ENERGY: 526200 2882.2124 12576.0162 6525.7145 277.5391 -120684.9342 1323.5539 0.0000 0.0000 31678.0305 -65421.8676 308.4759 -65199.9908 -65193.7585 309.4414 -347.2652 -303.5885 461189.7529 -43.9480 -41.1209 PRESSURE: 526250 40.1836 20.0502 -29.2367 20.0502 -307.039 -67.0211 -29.2367 -67.0211 520.636 GPRESSURE: 526250 -51.3606 119.311 75.6643 -40.0045 -190.538 -100.344 6.5377 -140.671 576.305 PRESSAVG: 526250 -79.9138 24.8069 -0.142861 24.8069 13.8427 -146.051 -0.142861 -146.051 37.3313 GPRESSAVG: 526250 -73.7952 22.9444 -0.132202 27.4217 8.43128 -149.09 2.38376 -148.097 44.1298 ENERGY: 526250 2849.5821 12549.8292 6555.1622 263.2916 -121292.0329 1845.9865 0.0000 0.0000 31755.5922 -65472.5891 309.2312 -65252.9983 -65239.6034 309.3346 84.5935 111.4687 460886.4091 -9.5799 -7.0780 PRESSURE: 526300 -63.2184 -296.889 -344.496 -296.889 315.202 -121.348 -344.496 -121.348 307.494 GPRESSURE: 526300 36.8472 -438.218 -212.157 -298.202 160.885 -88.2622 -193.319 -276.425 430.618 PRESSAVG: 526300 14.1938 -92.4436 -24.3801 -92.4436 86.1937 -0.736751 -24.3801 -0.736752 67.39 GPRESSAVG: 526300 11.2337 -87.7908 -23.1786 -89.1802 87.537 -10.346 -22.3928 -0.377225 61.0881 ENERGY: 526300 2874.6889 12491.9018 6494.9887 249.2103 -120875.4392 1522.6727 0.0000 0.0000 31864.7827 -65377.1941 310.2945 -65155.9435 -65149.7699 310.0640 186.4925 209.4500 461415.4271 55.9258 53.2863 PRESSURE: 526350 37.74 -385.867 -264.044 -385.867 165.899 -60.8514 -264.044 -60.8514 -329.82 GPRESSURE: 526350 51.1088 -274.051 -309.041 -345.771 150.132 92.4221 -275.086 -223.914 -273.005 PRESSAVG: 526350 51.7621 -48.2547 -94.3894 -48.2547 33.5254 71.8562 -94.3894 71.8562 1.40093 GPRESSAVG: 526350 51.1202 -50.2266 -97.4008 -59.0164 27.8769 79.2522 -92.1909 69.319 8.68773 ENERGY: 526350 2912.8435 12671.4931 6559.9542 253.5381 -121242.1813 1727.8274 0.0000 0.0000 31733.3872 -65383.1379 309.0150 -65156.4367 -65172.5276 309.1417 -42.0605 -23.9212 460968.8181 28.8962 29.2283 LDB: TIME 695.227 LOAD: AVG 2.55737 MAX 2.7273 PROXIES: TOTAL 426 MAXPE 7 MAXPATCH 8 None 0.651394 LDB: TIME 695.23 LOAD: AVG 2.55737 MAX 2.60704 PROXIES: TOTAL 446 MAXPE 9 MAXPATCH 9 Refine 0.651394 PRESSURE: 526400 139.784 372.634 89.4072 372.634 449.513 -88.842 89.4072 -88.842 -145.779 GPRESSURE: 526400 110.654 243.693 -12.3704 324.393 410.37 -68.6156 91.4157 -149.717 -52.8421 PRESSAVG: 526400 -28.9801 -40.9418 -53.1581 -40.9418 40.6543 -85.8687 -53.1581 -85.8687 32.2225 GPRESSAVG: 526400 -35.0064 -42.5731 -58.0704 -38.3715 44.9962 -83.177 -57.9316 -84.258 26.9012 ENERGY: 526400 2881.5501 12627.0272 6534.8070 253.5297 -120991.8314 1507.3679 0.0000 0.0000 31800.9638 -65386.5858 309.6730 -65162.8071 -65168.7503 309.9601 147.8392 156.0604 460506.9211 14.6323 12.2970 PRESSURE: 526450 45.8976 -153.538 -83.008 -153.538 -160.344 -162.67 -83.008 -162.67 -158.23 GPRESSURE: 526450 -86.224 -42.1393 -82.291 -123.152 2.47203 -109.168 -173.786 -280.836 -145.627 PRESSAVG: 526450 137.178 47.7684 -26.7149 47.7684 -69.7325 -111.145 -26.7149 -111.145 -14.8377 GPRESSAVG: 526450 130.857 60.2088 -19.8004 45.1168 -66.7697 -113.39 -40.1742 -119.206 -10.4082 ENERGY: 526450 2897.2943 12537.2863 6641.3546 290.4971 -121107.3159 1449.8973 0.0000 0.0000 31808.7801 -65482.2061 309.7491 -65260.7911 -65258.2439 309.1137 -90.8923 -76.4598 460840.4646 17.5358 17.8930 PRESSURE: 526500 -715.55 102.84 -93.9761 102.84 -671.392 -188.763 -93.9761 -188.763 -11.3429 GPRESSURE: 526500 -659.456 167.075 -55.0178 -57.4877 -564.889 34.9516 -153.248 -201.338 -101.95 PRESSAVG: 526500 -23.0825 -1.88599 134.703 -1.88599 -11.865 -62.8491 134.703 -62.8491 11.6754 GPRESSAVG: 526500 -20.2168 -11.8536 142.191 3.33489 -4.38235 -52.175 134.755 -72.6825 5.39764 TIMING: 526500 CPU: 691.907, 0.0284819/step Wall: 691.907, 0.0284819/step, 1.78407 hours remaining, 81593 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: 526500 2938.9218 12504.7515 6581.8366 274.5465 -121163.9496 1445.3046 0.0000 0.0000 31937.0710 -65481.5177 310.9984 -65261.1297 -65252.8622 310.2695 -466.0950 -442.0987 460291.6662 -7.7574 -6.4005 PRESSURE: 526550 91.9264 159.101 7.80519 159.101 -116.277 -74.9935 7.80519 -74.9935 49.3357 GPRESSURE: 526550 -25.572 164.045 48.6314 236.666 -21.1166 -130.523 -118.473 -138.107 99.7468 PRESSAVG: 526550 109.607 137.684 -3.96504 137.684 -48.475 -106.697 -3.96504 -106.697 -40.3311 GPRESSAVG: 526550 108.369 136.482 -9.36137 135.426 -58.3649 -105.464 -9.22493 -95.4848 -33.5973 ENERGY: 526550 2892.0453 12466.7292 6524.1328 282.9237 -120717.8027 1349.9181 0.0000 0.0000 31698.1292 -65503.9244 308.6716 -65283.0694 -65278.4761 309.7933 8.3285 17.6861 461454.9096 6.9336 5.4689 PRESSURE: 526600 -208.25 -132.511 151.698 -132.511 -24.859 -61.5988 151.698 -61.5988 41.4091 GPRESSURE: 526600 -227.96 14.8012 77.48 29.2614 101.368 -207.488 220.825 -30.8143 40.6947 PRESSAVG: 526600 -14.1616 20.4416 -79.1691 20.4416 -70.5114 -25.1929 -79.1691 -25.1929 -19.8995 GPRESSAVG: 526600 -8.38426 20.4315 -76.5956 24.4136 -69.6298 -31.868 -78.4683 -30.1909 -27.5953 ENERGY: 526600 2874.1395 12579.9700 6576.1306 278.9050 -121097.1809 1431.3707 0.0000 0.0000 31895.3279 -65461.3373 310.5919 -65239.2322 -65239.0805 309.0882 -63.9000 -28.6322 460804.2943 -34.8575 -35.2031 PRESSURE: 526650 -347.538 6.34415 315.095 6.34415 63.7256 -373.159 315.095 -373.159 4.96517 GPRESSURE: 526650 -263.59 -107.518 314.381 -175.745 98.3291 -285.314 207.92 -321.517 -13.2661 PRESSAVG: 526650 52.3784 66.9039 63.5359 66.9039 41.2067 -9.70164 63.5359 -9.70164 7.5814 GPRESSAVG: 526650 48.8051 58.5048 60.3756 68.6118 43.1451 -6.45802 61.1655 -3.08818 5.73514 ENERGY: 526650 2902.6946 12447.8921 6571.7246 262.4452 -121060.8798 1582.2258 0.0000 0.0000 31828.0262 -65465.8713 309.9366 -65247.7706 -65232.6836 310.6780 -92.9492 -59.5089 460367.5907 33.7222 32.5618 PRESSURE: 526700 7.26975 -52.9026 -270.378 -52.9026 254.847 -112.772 -270.378 -112.772 -148.077 GPRESSURE: 526700 8.20371 -106.907 -179.921 130.319 322.731 -214.031 -186.312 -55.9764 -93.2667 PRESSAVG: 526700 -6.72299 -52.1027 -7.46752 -52.1027 -51.2749 -115.301 -7.46752 -115.301 -19.9061 GPRESSAVG: 526700 -5.21937 -53.6047 -6.63766 -55.1114 -55.5546 -116.421 2.52319 -110.68 -19.5536 ENERGY: 526700 2836.5129 12430.6422 6619.1114 262.4196 -121056.3741 1639.3871 0.0000 0.0000 31698.6356 -65569.6653 308.6766 -65348.8775 -65344.8367 309.4994 38.0132 79.2225 460040.2399 -25.9680 -26.7759 PRESSURE: 526750 223.972 -405.296 187.105 -405.296 95.9384 -133.509 187.105 -133.509 287.894 GPRESSURE: 526750 264.403 -372.928 115.683 -270.272 215.762 -124.213 198.688 -270.203 243.495 PRESSAVG: 526750 -54.462 -54.7651 5.54601 -54.7651 18.0242 21.7937 5.54601 21.7937 34.7706 GPRESSAVG: 526750 -58.1551 -51.1972 1.67957 -56.8735 21.1195 24.3118 5.99993 16.5429 27.9942 ENERGY: 526750 2844.3124 12392.7209 6553.2029 267.1067 -121061.5197 1567.8991 0.0000 0.0000 31857.3788 -65578.8989 310.2224 -65359.8778 -65350.4803 309.3412 202.6017 241.2198 459677.1516 -0.5558 -3.0138 PRESSURE: 526800 93.7123 240.496 110.653 240.496 348.282 185.834 110.653 185.834 -395.618 GPRESSURE: 526800 35.1619 164.62 119.912 140.349 411.955 57.739 153.591 272.957 -355.518 PRESSAVG: 526800 -37.63 107.251 11.6725 107.251 7.32529 -103.68 11.6725 -103.68 16.7519 GPRESSAVG: 526800 -38.338 115.952 16.7383 106.012 1.84503 -103.642 -1.1936 -95.2361 14.4063 ENERGY: 526800 2885.8654 12483.2139 6557.5255 247.6709 -120944.3039 1411.7817 0.0000 0.0000 31759.7420 -65598.5044 309.2716 -65379.5001 -65369.9400 309.7383 15.4588 30.5327 460055.7064 -4.5176 -7.3622 PRESSURE: 526850 -30.6896 -133.645 -269.961 -133.645 -90.964 -39.3944 -269.961 -39.3944 -373.089 GPRESSURE: 526850 -100.309 -105.32 -143.12 -192.417 -63.2046 43.9879 -215.935 -104.196 -209.698 PRESSAVG: 526850 49.3909 50.196 -2.29482 50.196 100.341 57.9671 -2.29482 57.9671 -2.36336 GPRESSAVG: 526850 46.6093 41.4572 -3.56499 45.7309 95.3794 54.6847 11.1789 34.2126 2.07069 ENERGY: 526850 2882.4690 12420.3367 6521.6400 274.4567 -120983.0918 1313.2511 0.0000 0.0000 31928.5162 -65642.4222 310.9151 -65422.1986 -65415.5825 310.4152 -164.9141 -124.4039 459438.9589 49.1230 48.0198 PRESSURE: 526900 273.434 98.6188 323.695 98.6188 -319.145 291.829 323.695 291.829 -236.114 GPRESSURE: 526900 317.943 166.836 363.075 -67.6873 -205.578 315.585 323.134 265.159 -266.445 PRESSAVG: 526900 -25.7935 132.417 199.302 132.417 46.7098 9.99602 199.302 9.99602 -22.4834 GPRESSAVG: 526900 -26.5318 127.461 203.995 135.981 43.2812 19.1233 187.907 15.6674 -22.2556 ENERGY: 526900 2879.5128 12406.2188 6529.7815 265.7967 -121263.2399 1534.7872 0.0000 0.0000 32084.3487 -65562.7941 312.4326 -65341.7115 -65341.5112 309.9647 -93.9416 -51.3602 459364.7510 -0.5224 -1.8354 PRESSURE: 526950 402.932 255.31 292.511 255.31 164.54 -286.587 292.511 -286.587 -275.085 GPRESSURE: 526950 380.16 235.454 223.014 411.293 259.343 -222.677 232.739 -238.662 -224.83 PRESSAVG: 526950 40.9619 92.4645 80.6656 92.4645 -79.4696 75.5525 80.6656 75.5525 54.787 GPRESSAVG: 526950 42.7379 103.018 75.3597 110.418 -74.7416 74.7858 81.1048 64.2329 51.3484 ENERGY: 526950 2934.4343 12412.7149 6566.1970 273.5920 -121212.4388 1532.1195 0.0000 0.0000 31871.3608 -65622.0204 310.3585 -65404.8438 -65386.0426 309.6328 97.4624 138.2242 458782.7728 5.4264 6.4482 PRESSURE: 527000 -41.6643 61.3685 -281.865 61.3685 -654.426 -94.7767 -281.865 -94.7767 -223.372 GPRESSURE: 527000 -89.5547 32.1318 -338.56 -142.284 -634.547 -51.1534 -231.489 -28.0298 -146.164 PRESSAVG: 527000 56.8949 74.7757 46.6104 74.7757 -9.43488 -137.632 46.6104 -137.632 -53.7804 GPRESSAVG: 527000 56.0429 69.011 53.9292 70.5031 -8.29327 -149.967 40.3697 -118.38 -52.8339 TIMING: 527000 CPU: 706.185, 0.0285554/step Wall: 706.185, 0.0285554/step, 1.78471 hours remaining, 81748 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: 527000 2856.2516 12418.7254 6596.7221 276.6720 -120767.4211 1198.0136 0.0000 0.0000 31747.5637 -65673.4728 309.1530 -65452.6492 -65449.0983 309.6383 -306.4876 -290.0887 460429.2518 -2.1068 -1.6948 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 527000 WRITING COORDINATES TO DCD FILE AT STEP 527000 WRITING COORDINATES TO RESTART FILE AT STEP 527000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 527000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 527050 -416.237 -129.116 -131.514 -129.116 -1.92063 153.015 -131.514 153.015 -412.094 GPRESSURE: 527050 -348.336 -202.764 -110.531 -118.309 14.1685 112.513 -232.742 204.305 -387.531 PRESSAVG: 527050 -46.0178 49.4174 9.3573 49.4174 -6.98238 -8.04324 9.3573 -8.04324 51.5022 GPRESSAVG: 527050 -46.5464 45.8378 10.0208 43.4058 -10.543 -7.68094 15.827 -6.20454 57.2633 ENERGY: 527050 2922.6447 12602.1120 6556.0059 267.9144 -121052.0011 1476.3267 0.0000 0.0000 31485.1239 -65741.8736 306.5974 -65515.8202 -65531.7739 309.0339 -276.7505 -240.5660 459696.4333 -0.4993 0.0580 PRESSURE: 527100 199.127 -112.973 -146.576 -112.973 23.8863 -529.271 -146.576 -529.271 32.1811 GPRESSURE: 527100 273.454 -121.766 -195.333 -99.0452 6.79003 -554.743 -173.258 -528.522 58.8412 PRESSAVG: 527100 -8.32389 68.5416 10.4869 68.5416 -11.1143 90.7064 10.4869 90.7064 -13.8972 GPRESSAVG: 527100 -5.16056 66.0371 3.96753 77.2766 -12.0996 103.631 13.2421 96.0299 -21.4233 ENERGY: 527100 2894.1362 12481.6883 6550.5480 268.3502 -121194.0119 1566.2608 0.0000 0.0000 31658.1786 -65774.8498 308.2826 -65548.1658 -65566.5678 308.5341 85.0649 113.0284 459375.9467 -11.1118 -12.8945 PRESSURE: 527150 5.56788 -62.5367 227.639 -62.5367 138.588 -147.733 227.639 -147.733 -128.067 GPRESSURE: 527150 13.9827 14.7077 252.844 -271.135 202.339 15.9752 157.678 -130.769 -98.7322 PRESSAVG: 527150 17.3457 -6.38609 -128.945 -6.38609 -25.6245 -107.401 -128.945 -107.401 -33.7446 GPRESSAVG: 527150 11.6016 2.73262 -127.715 -8.1765 -25.2571 -109.95 -126.318 -112.602 -30.6561 ENERGY: 527150 2838.6357 12478.3007 6552.5637 248.0516 -120931.4360 1471.2354 0.0000 0.0000 31553.2136 -65789.4353 307.2605 -65568.5511 -65562.5477 308.3603 5.3630 39.1966 459259.3433 -14.0078 -14.7705 PRESSURE: 527200 -244.461 -17.7354 -278.17 -17.7354 1.38608 -62.888 -278.17 -62.888 24.0562 GPRESSURE: 527200 -300.801 -13.1364 -202.817 55.0932 152.353 -115.065 -305.205 -173.107 -33.8719 PRESSAVG: 527200 88.0645 21.5582 60.8882 21.5582 79.7523 -117.758 60.8882 -117.758 59.1644 GPRESSAVG: 527200 89.4044 18.2311 55.183 17.0279 75.5237 -125.845 65.1661 -117.794 55.163 ENERGY: 527200 2885.0981 12449.9152 6615.3858 259.5076 -121095.2206 1518.6152 0.0000 0.0000 31682.3296 -65684.3691 308.5178 -65464.9181 -65457.9424 308.6020 -73.0063 -60.7732 459119.8134 75.6604 73.3637 PRESSURE: 527250 -742.732 -362.805 -38.4841 -362.805 -90.8988 -80.5685 -38.4841 -80.5685 123.675 GPRESSURE: 527250 -675.361 -411.435 -27.3309 -304.645 -95.9942 -50.4615 -67.7389 -18.6912 116.057 PRESSAVG: 527250 -17.1522 -41.2423 2.53604 -41.2423 -22.7282 -43.2252 2.53604 -43.2252 -20.6831 GPRESSAVG: 527250 -13.1727 -42.7652 -0.218122 -40.9909 -19.4949 -41.1496 9.30111 -48.4214 -24.7437 ENERGY: 527250 2874.1979 12380.7976 6590.6288 263.0576 -120927.8082 1385.0994 0.0000 0.0000 31913.5327 -65520.4940 310.7692 -65300.2526 -65294.9387 309.6820 -236.6519 -218.4328 460374.2185 -20.1878 -19.1371 PRESSURE: 527300 18.6452 -52.5993 99.6179 -52.5993 198.234 -165.326 99.6179 -165.326 217.838 GPRESSURE: 527300 190.369 -220.514 171.78 6.11178 161.158 -163.09 139.495 -223.463 191.395 PRESSAVG: 527300 -3.84358 -79.5847 58.5743 -79.5847 49.3446 -79.2437 58.5743 -79.2437 -141.38 GPRESSAVG: 527300 2.64171 -77.0238 51.2015 -82.9931 43.6503 -67.5083 58.1723 -86.3239 -140.355 ENERGY: 527300 2925.2198 12382.0478 6530.8027 264.6679 -121017.7868 1589.0172 0.0000 0.0000 31771.9643 -65554.0672 309.3906 -65328.4569 -65344.2643 308.9444 144.9058 180.9738 459382.2134 -31.9598 -31.3543 PRESSURE: 527350 502.41 310.76 389.92 310.76 -185.379 -32.5467 389.92 -32.5467 -691.487 GPRESSURE: 527350 429.331 349.565 209.963 312.294 -222.169 3.23211 323.783 -89.8561 -497.037 PRESSAVG: 527350 42.6442 64.5896 107.072 64.5896 41.2095 -142.996 107.072 -142.996 87.9229 GPRESSAVG: 527350 47.6512 62.976 109.633 67.3815 37.5534 -149.472 107.473 -128.602 92.2307 ENERGY: 527350 2932.4840 12482.6097 6588.7941 258.3607 -121036.7349 1546.3572 0.0000 0.0000 31740.2663 -65487.8629 309.0820 -65266.8988 -65264.3735 309.8586 -124.8183 -96.6251 460082.2597 57.2589 59.1451 PRESSURE: 527400 -284.501 -70.4293 -141.909 -70.4293 80.7116 -183.356 -141.909 -183.356 244.927 GPRESSURE: 527400 -173.956 -47.7372 -107.802 30.0159 130.033 -167.004 -79.5276 -208.515 146.819 PRESSAVG: 527400 18.8209 -78.5471 -29.0989 -78.5471 -18.6143 -95.0611 -29.0989 -95.0611 -35.1008 GPRESSAVG: 527400 6.89405 -83.1674 -32.1842 -77.2758 -15.5041 -103.674 -34.1382 -94.4999 -26.1554 ENERGY: 527400 2866.5882 12492.7581 6525.4392 289.9519 -120971.3718 1570.3667 0.0000 0.0000 31717.9901 -65508.2776 308.8650 -65290.2493 -65273.5701 309.5380 13.7125 34.2990 460495.8842 -11.6314 -11.5885 PRESSURE: 527450 -18.0969 283.305 39.7656 283.305 -356.201 -468.89 39.7656 -468.89 -22.8895 GPRESSURE: 527450 19.4854 232.668 -9.95658 147.98 -445.167 -483.736 122.9 -342.426 97.6903 PRESSAVG: 527450 14.4509 123.663 38.0763 123.663 -36.1288 -101.085 38.0763 -101.085 -19.9211 GPRESSAVG: 527450 19.536 122.691 49.7538 127.661 -36.251 -103.129 40.541 -94.714 -21.5307 ENERGY: 527450 2861.3056 12570.2330 6601.2970 263.1569 -120808.5350 1397.7115 0.0000 0.0000 31668.6093 -65446.2217 308.3842 -65228.1288 -65213.5445 309.6695 -132.3957 -109.3304 460680.9373 -13.8663 -12.7486 PRESSURE: 527500 46.9016 323.849 -355.749 323.849 123.637 31.2958 -355.749 31.2958 524.789 GPRESSURE: 527500 85.9898 264.143 -180.79 223.27 248.025 -92.5792 -414.425 -6.7356 416.948 PRESSAVG: 527500 -6.57187 8.85275 -126.554 8.85275 39.5358 -111.929 -126.554 -111.929 21.1516 GPRESSAVG: 527500 -10.1112 10.4957 -119.872 7.90759 35.4438 -106.824 -127.483 -125.317 28.3951 TIMING: 527500 CPU: 720.573, 0.0287779/step Wall: 720.573, 0.0287779/step, 1.79462 hours remaining, 81606 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: 527500 2865.2303 12436.7869 6592.4045 258.1312 -121325.6460 1728.2335 0.0000 0.0000 31986.3282 -65458.5313 311.4781 -65234.0929 -65242.9408 310.8173 231.7757 250.3210 459409.5546 18.0385 17.9093 PRESSURE: 527550 -204.118 -176.077 44.186 -176.077 90.4967 -119.407 44.186 -119.407 -185.318 GPRESSURE: 527550 -201.325 -149.725 -60.8422 -217.178 143.313 -191.578 -21.4889 33.6519 -193.931 PRESSAVG: 527550 38.5217 -22.3916 -80.8184 -22.3916 51.9578 -95.2566 -80.8184 -95.2566 10.2029 GPRESSAVG: 527550 37.9028 -28.5354 -95.6451 -16.7179 57.0478 -91.0118 -85.2306 -93.4343 5.39278 ENERGY: 527550 2911.1233 12449.5942 6541.0414 262.6656 -120909.7593 1384.3951 0.0000 0.0000 31799.9257 -65561.0140 309.6629 -65337.1564 -65342.2057 309.8207 -99.6464 -83.9810 460832.3144 33.5608 33.4478 PRESSURE: 527600 -193.646 89.9234 34.9421 89.9234 22.9341 -373.021 34.9421 -373.021 -78.9227 GPRESSURE: 527600 -127.11 132.121 40.2012 17.606 45.2972 -529.51 166.19 -186.054 -52.5481 PRESSAVG: 527600 65.5458 -29.9049 -51.2474 -29.9049 14.2657 -27.7207 -51.2474 -27.7207 -63.6605 GPRESSAVG: 527600 64.8872 -34.1092 -57.9304 -44.2966 13.6849 -24.5875 -38.7485 -23.3766 -62.2921 ENERGY: 527600 2876.6967 12490.7809 6626.7482 248.5392 -120919.3090 1408.9092 0.0000 0.0000 31968.6615 -65298.9734 311.3060 -65075.8634 -65080.1612 310.0957 -83.2116 -44.7870 458570.8411 5.3837 5.4266 PRESSURE: 527650 132.593 196.992 -160.852 196.992 -160.409 70.9435 -160.852 70.9435 203.911 GPRESSURE: 527650 149.673 270.124 -376.083 216.299 -148.394 -68.9118 -309.394 191.419 203.832 PRESSAVG: 527650 -47.2399 -5.18581 -123.279 -5.18581 -43.0618 -43.7942 -123.279 -43.7942 34.0143 GPRESSAVG: 527650 -35.8012 -1.98713 -114.088 -2.82256 -50.8491 -42.561 -127.544 -42.9765 28.4584 ENERGY: 527650 2948.1017 12434.8235 6543.4729 260.0018 -120772.7329 1355.7338 0.0000 0.0000 31920.0406 -65310.5585 310.8326 -65089.0227 -65086.1419 311.2898 58.6983 68.3701 459111.9968 -18.7625 -19.3973 PRESSURE: 527700 3.3401 9.94555 26.5415 9.94555 -326.249 162.971 26.5415 162.971 -402.936 GPRESSURE: 527700 -39.4191 36.0715 -73.4582 -45.6798 -244.555 133.557 69.9603 146.736 -350.662 PRESSAVG: 527700 47.0603 109.694 -98.3575 109.694 34.3943 -41.9768 -98.3575 -41.9768 42.1988 GPRESSAVG: 527700 37.4554 112.096 -109.153 106.98 45.306 -55.2683 -95.0112 -45.6964 42.3115 ENERGY: 527700 2937.1520 12415.2660 6526.0847 271.0836 -120614.5904 1291.7196 0.0000 0.0000 31659.6303 -65513.6543 308.2967 -65289.4175 -65296.9386 310.1116 -241.9482 -211.5452 460860.2390 41.2178 41.6909 PRESSURE: 527750 -265.227 240.046 37.5648 240.046 -259.301 68.4594 37.5648 68.4594 -176.634 GPRESSURE: 527750 -255.625 269.519 74.2424 19.6072 -180.485 23.9838 37.0295 231.251 -178.389 PRESSAVG: 527750 -43.5928 55.8092 48.4249 55.8092 19.7323 -26.3501 48.4249 -26.3501 -40.6032 GPRESSAVG: 527750 -42.1021 62.5982 54.224 45.7628 22.9379 -6.77443 45.764 -26.6581 -39.3971 ENERGY: 527750 2915.2839 12410.3408 6542.5526 278.3828 -120767.4275 1399.3812 0.0000 0.0000 31763.8897 -65457.5965 309.3120 -65238.5108 -65231.5380 309.0334 -233.7208 -204.8328 461548.6776 -21.4879 -19.5204 PRESSURE: 527800 395.881 13.0787 346.808 13.0787 543.936 -165.046 346.808 -165.046 334.54 GPRESSURE: 527800 433.978 52.7754 115.917 -97.0414 686.899 -245.658 270.281 -228.86 221.841 PRESSAVG: 527800 -13.6977 92.4683 123.49 92.4683 37.9488 -146.463 123.49 -146.463 -5.09286 GPRESSAVG: 527800 -11.2324 82.8621 128.314 92.8495 33.7244 -145.166 118.317 -150.396 -3.27824 ENERGY: 527800 2842.5335 12456.0173 6500.2607 271.2276 -121070.4670 1829.2145 0.0000 0.0000 31885.9590 -65285.2543 310.5007 -65063.8380 -65067.4523 309.4302 424.7854 447.5723 460692.4455 6.3861 6.4046 PRESSURE: 527850 -202.934 -263.416 -193.059 -263.416 -172.135 -153.127 -193.059 -153.127 -537.111 GPRESSURE: 527850 -199.628 -157.706 -286.984 -178.759 -150.079 -146.993 -166.353 -263.671 -464.047 PRESSAVG: 527850 -35.9994 -142.045 -85.2777 -142.045 40.1028 -79.8184 -85.2777 -79.8184 -13.9329 GPRESSAVG: 527850 -32.6154 -133.74 -83.9178 -136.808 46.0908 -80.8952 -83.3093 -86.0079 -12.1543 ENERGY: 527850 2920.9523 12460.6945 6555.0287 256.3095 -120349.6373 1132.8795 0.0000 0.0000 31748.5019 -65275.2709 309.1622 -65053.0230 -65057.7136 309.8162 -304.0599 -271.2513 462538.5621 -3.2765 0.4404 PRESSURE: 527900 166.847 264.468 -31.7187 264.468 3.69959 69.9144 -31.7187 69.9144 310.059 GPRESSURE: 527900 322.636 182.189 6.76968 153.593 91.0415 68.8229 24.2562 35.7374 92.4481 PRESSAVG: 527900 -79.3057 -58.3939 -18.2444 -58.3939 -105.443 -118.485 -18.2444 -118.485 -13.8878 GPRESSAVG: 527900 -78.1875 -69.6886 -21.6918 -55.2312 -103.63 -109.946 -22.2287 -114.835 -14.9212 ENERGY: 527900 2924.3622 12480.0424 6522.2231 249.6629 -121022.4648 1858.6597 0.0000 0.0000 31661.7426 -65325.7720 308.3173 -65102.7653 -65106.3830 309.4161 160.2019 168.7085 461236.4161 -66.2123 -65.5794 PRESSURE: 527950 119.928 233.588 48.4925 233.588 197.147 398.894 48.4925 398.894 -93.6192 GPRESSURE: 527950 105.854 178.111 73.0658 90.0966 174.365 462.476 3.06052 449.302 84.3293 PRESSAVG: 527950 19.8781 -99.9946 -45.4325 -99.9946 11.7872 -21.6461 -45.4325 -21.6461 -37.1396 GPRESSAVG: 527950 14.7298 -88.9732 -30.9342 -117.857 11.5527 -37.2779 -51.8914 -16.758 -32.9736 ENERGY: 527950 2846.9506 12404.9111 6540.6813 275.5901 -121048.5145 1722.6149 0.0000 0.0000 31974.7559 -65283.0105 311.3654 -65061.8170 -65059.3183 310.6000 74.4855 121.5161 461949.3475 -1.8248 -2.2304 WRITING COORDINATES TO DCD FILE AT STEP 528000 WRITING COORDINATES TO RESTART FILE AT STEP 528000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 528000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 528000 238.371 -72.3822 251.425 -72.3822 -261.707 -1.03232 251.425 -1.03232 236.78 GPRESSURE: 528000 303.181 -119.211 157.272 55.1705 -160.769 79.417 318.408 76.8765 136.787 PRESSAVG: 528000 23.0581 -44.586 35.2233 -44.586 -53.8945 110.17 35.2233 110.17 9.65183 GPRESSAVG: 528000 24.5981 -45.2094 28.0992 -37.0813 -48.2708 110.155 35.7109 102.581 6.14675 TIMING: 528000 CPU: 734.828, 0.0285094/step Wall: 734.828, 0.0285094/step, 1.77392 hours remaining, 81605 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: 528000 2881.6097 12426.3248 6509.2456 273.6828 -121129.8614 1698.0051 0.0000 0.0000 32094.3683 -65246.6250 312.5302 -65027.1560 -65020.5813 311.4295 71.1482 93.0662 461395.1344 -7.0615 -5.8420 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 528000 PRESSURE: 528050 -463.55 -99.9545 -264.346 -99.9545 -142.263 -183.374 -264.346 -183.374 256.171 GPRESSURE: 528050 -408.342 -150.382 -156.346 -42.9785 -172.448 -314.07 -132.626 -84.3335 291.231 PRESSAVG: 528050 -37.2251 -23.2344 95.5054 -23.2344 -36.2913 -64.8761 95.5054 -64.8761 65.3624 GPRESSAVG: 528050 -37.3237 -17.0654 88.6627 -15.2627 -34.3752 -56.9233 85.6055 -61.0781 66.2159 ENERGY: 528050 2900.5623 12419.8466 6538.9796 269.1011 -120784.5469 1484.3125 0.0000 0.0000 31788.2516 -65383.4933 309.5492 -65166.0528 -65152.0695 311.2255 -116.5470 -96.5198 461715.0025 -2.7180 -1.8277 PRESSURE: 528100 -262.593 150.401 -123.069 150.401 23.3363 -17.2029 -123.069 -17.2029 -254.623 GPRESSURE: 528100 -225.23 152.408 -40.1884 122.396 59.7459 32.0636 -51.87 119.99 -209.126 PRESSAVG: 528100 38.1942 -25.3306 -15.9903 -25.3306 67.2858 56.7667 -15.9903 56.7667 131.78 GPRESSAVG: 528100 39.7547 -30.4141 -1.43401 -35.3455 62.9282 49.9448 -9.8615 59.4113 138.133 ENERGY: 528100 2875.3700 12345.2661 6569.0994 278.1215 -120865.7944 1377.4081 0.0000 0.0000 31961.4412 -65459.0881 311.2357 -65240.7186 -65227.9080 310.6627 -164.6265 -124.8701 461363.9553 79.0867 80.2719 PRESSURE: 528150 178.937 93.4541 38.8404 93.4541 78.6315 -219.819 38.8404 -219.819 -1.69341 GPRESSURE: 528150 121.374 182.975 13.9587 -66.4951 303.033 -276.875 -59.3585 -217.202 -145.568 PRESSAVG: 528150 10.1642 47.9503 9.89164 47.9503 -45.8252 93.0554 9.89164 93.0554 -77.2139 GPRESSAVG: 528150 15.0548 47.7582 2.58598 49.5014 -37.0156 94.8732 24.1331 88.1825 -84.3497 ENERGY: 528150 2897.1094 12364.8116 6554.1377 240.3752 -120885.8448 1517.6890 0.0000 0.0000 31931.1851 -65380.5368 310.9411 -65157.6659 -65163.5253 310.3296 85.2917 92.9462 460378.6149 -37.6250 -35.4368 PRESSURE: 528200 229.353 -23.4913 -305.269 -23.4913 414.744 236.817 -305.269 236.817 -139.88 GPRESSURE: 528200 114.625 -90.6577 -259.102 -35.8118 408.425 168.933 -291.198 208.965 55.108 PRESSAVG: 528200 29.2838 26.8531 49.3017 26.8531 7.8001 187.873 49.3017 187.873 3.28234 GPRESSAVG: 528200 30.0382 20.2355 51.8218 30.1581 6.30383 186.444 45.0885 196.72 6.99818 ENERGY: 528200 2859.1627 12442.7583 6580.6783 265.6486 -120993.8653 1505.2794 0.0000 0.0000 31901.1400 -65439.1980 310.6485 -65216.0334 -65222.8733 310.2443 168.0722 192.7193 460690.2555 13.4554 14.4467 PRESSURE: 528250 -183.026 123.936 185.321 123.936 -240.638 -160.959 185.321 -160.959 -807.651 GPRESSURE: 528250 -135.787 141.982 157.855 200.506 -226.017 -107.938 142.909 -130.728 -768.887 PRESSAVG: 528250 65.0158 -24.7581 -39.8135 -24.7581 -104.553 56.5318 -39.8135 56.5318 0.874582 GPRESSAVG: 528250 62.7358 -5.96119 -29.7656 -38.3668 -99.6097 70.0023 -49.5575 57.9136 -1.34172 ENERGY: 528250 2923.3667 12422.0665 6528.9694 279.0398 -120797.9748 1323.1058 0.0000 0.0000 31726.3994 -65595.0272 308.9469 -65370.6274 -65379.5611 310.2086 -410.4384 -376.8972 460736.9236 -12.8876 -12.7385 PRESSURE: 528300 -12.8011 -397.16 -127.884 -397.16 142.435 -99.6322 -127.884 -99.6322 46.3597 GPRESSURE: 528300 52.6253 -338.338 -59.4413 -338.842 160.535 -20.3872 -289.82 -130.397 23.0755 PRESSAVG: 528300 31.8533 3.60538 141.588 3.60538 53.2517 -15.4271 141.588 -15.4271 117.16 GPRESSAVG: 528300 36.8239 -3.45848 135.144 10.0399 46.9044 -22.7792 133.869 -14.2805 114.189 ENERGY: 528300 2858.1474 12513.6064 6546.8923 240.7296 -120743.1107 1288.4605 0.0000 0.0000 31733.0659 -65562.2084 309.0118 -65340.0826 -65342.7412 309.6824 58.6646 78.7451 460295.7229 67.4215 65.9724 PRESSURE: 528350 283.632 208.807 239.964 208.807 -30.7726 30.9664 239.964 30.9664 -6.81388 GPRESSURE: 528350 148.526 180.186 387.831 244.849 -47.3017 -46.3665 263.68 91.4116 180.739 PRESSAVG: 528350 -60.1638 -35.1774 80.2453 -35.1774 125.926 -3.05278 80.2453 -3.05278 -102.982 GPRESSAVG: 528350 -66.904 -39.8125 86.5408 -31.5798 124.155 2.16744 87.9355 1.72786 -96.1688 ENERGY: 528350 2894.4837 12482.2941 6607.1920 281.4055 -120896.6446 1447.1796 0.0000 0.0000 31712.2247 -65471.8651 308.8089 -65248.9290 -65255.9847 309.2771 82.0152 93.9877 460241.7004 -12.4067 -12.9728 PRESSURE: 528400 437.22 315.744 -286.835 315.744 585.902 96.0052 -286.835 96.0052 154.873 GPRESSURE: 528400 463.745 335.581 -301.135 329.15 603.351 95.4134 -249.855 -63.8125 225.424 PRESSAVG: 528400 -40.0675 81.4013 32.8902 81.4013 -14.8756 52.8286 32.8902 52.8286 -50.1157 GPRESSAVG: 528400 -37.652 88.897 31.8852 79.4399 -13.1104 59.6469 39.4433 45.1156 -45.8481 ENERGY: 528400 2835.8807 12398.9730 6584.6337 259.5769 -120942.5192 1721.8792 0.0000 0.0000 31624.4358 -65517.1399 307.9540 -65297.1947 -65294.9577 309.5586 392.6653 430.8402 459916.1513 -35.0196 -32.2035 PRESSURE: 528450 -553.651 -17.5809 124.022 -17.5809 -343.776 73.4009 124.022 73.4009 485.195 GPRESSURE: 528450 -338.38 33.8952 37.0234 -48.7822 -303.072 108.922 66.3205 60.5977 377.741 PRESSAVG: 528450 -19.6223 71.7345 128.179 71.7345 54.0306 28.8618 128.179 28.8618 30.0711 GPRESSAVG: 528450 -10.5696 76.4867 118.595 57.2872 51.5097 30.4534 127.298 25.6008 26.053 ENERGY: 528450 2810.6925 12455.0393 6555.5802 272.7192 -120895.1390 1359.2116 0.0000 0.0000 31987.2845 -65454.6117 311.4874 -65230.0112 -65242.0868 309.4050 -137.4106 -87.9037 460093.4009 21.4931 22.3310 PRESSURE: 528500 117.6 -81.3304 -18.1461 -81.3304 203.946 -120.113 -18.1461 -120.113 -211.06 GPRESSURE: 528500 33.6823 96.0527 5.21727 -148.915 275.719 -185.993 12.6201 3.99136 -123.685 PRESSAVG: 528500 -76.9423 -46.4378 -44.9425 -46.4378 62.3558 -106.577 -44.9425 -106.577 74.1424 GPRESSAVG: 528500 -72.0469 -57.651 -45.8607 -48.3419 59.7546 -117.873 -52.4244 -90.1836 74.7896 TIMING: 528500 CPU: 749.163, 0.0286689/step Wall: 749.163, 0.0286689/step, 1.77986 hours remaining, 81586 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: 528500 2880.8497 12275.0116 6577.8430 269.4537 -120862.8602 1322.5574 0.0000 0.0000 31905.7925 -65631.3522 310.6938 -65409.1824 -65412.1705 309.8616 36.8289 61.9056 460706.5150 19.8520 20.8324 PRESSURE: 528550 -353.747 -257.716 -218.409 -257.716 104.601 -65.6718 -218.409 -65.6718 210.198 GPRESSURE: 528550 -255.855 -113.818 -191.446 -435.857 126.549 44.5686 -162.929 -75.9997 163.422 PRESSAVG: 528550 16.6678 30.3343 -29.5594 30.3343 17.8689 -53.2406 -29.5594 -53.2406 53.6195 GPRESSAVG: 528550 5.2811 39.7474 -27.7091 33.5862 29.0118 -49.4927 -17.5443 -56.6744 53.0798 ENERGY: 528550 2864.9408 12338.7836 6576.7283 257.5862 -121152.8708 1548.3017 0.0000 0.0000 31905.6163 -65660.9138 310.6921 -65442.6281 -65435.3610 309.0506 -12.9829 11.3722 460441.1587 29.3854 29.1242 PRESSURE: 528600 -257.477 444.164 195.943 444.164 243.869 -311.147 195.943 -311.147 -179.897 GPRESSURE: 528600 -37.4394 460.337 241.183 291.836 212.894 -247.228 308.49 -310.051 -247.808 PRESSAVG: 528600 -38.6955 -85.3963 -146.031 -85.3963 -49.4326 -85.0303 -146.031 -85.0303 101.326 GPRESSAVG: 528600 -27.6793 -80.4183 -147.048 -76.8933 -53.4663 -86.5453 -152.174 -73.045 99.8834 ENERGY: 528600 2953.6098 12383.8144 6600.4077 279.0759 -121161.4596 1609.3448 0.0000 0.0000 31715.6897 -65619.5172 308.8426 -65400.0595 -65394.7601 309.5588 -64.5016 -24.1177 460355.7524 4.3994 6.2459 PRESSURE: 528650 -161.544 -92.9123 -376.024 -92.9123 -647.056 -261.957 -376.024 -261.957 -94.8648 GPRESSURE: 528650 -159.808 -180.578 -401.943 -42.028 -617.369 -271.422 -466.241 -238.705 -51.9539 PRESSAVG: 528650 -69.3036 86.9098 -220.057 86.9098 39.3188 -32.8929 -220.057 -32.8929 -28.3475 GPRESSAVG: 528650 -67.394 79.0829 -219.79 89.0395 45.4426 -31.186 -212.451 -38.4143 -26.2583 ENERGY: 528650 2911.5182 12474.2774 6563.5754 262.1497 -121139.4401 1568.9505 0.0000 0.0000 31861.3493 -65497.6195 310.2611 -65278.6871 -65271.2666 310.2738 -301.1549 -276.3772 460636.9077 -19.4441 -16.0699 PRESSURE: 528700 -117.054 220.002 -56.2799 220.002 -349.287 -297.113 -56.2799 -297.113 -259.435 GPRESSURE: 528700 -123.083 285.324 13.3671 131.036 -299.009 -230.839 -232.102 -177.071 -229.273 PRESSAVG: 528700 79.0779 -22.088 -150.095 -22.088 -4.0445 -19.1762 -150.095 -19.1762 13.3447 GPRESSAVG: 528700 80.0491 -22.9209 -154.017 -28.637 -6.89002 -14.2075 -146.635 -14.1802 16.8325 ENERGY: 528700 2863.2486 12482.4430 6609.3658 273.1617 -120789.5526 1336.2407 0.0000 0.0000 31682.2157 -65542.8771 308.5167 -65323.5915 -65317.4792 309.9084 -241.9253 -217.1214 460582.3091 29.4593 29.9972 PRESSURE: 528750 229.032 -176.344 -179.786 -176.344 281.504 -439.031 -179.786 -439.031 378.043 GPRESSURE: 528750 265.213 -40.6093 -237.484 -104.193 372.012 -394.377 -313.111 -326.715 350.078 PRESSAVG: 528750 -39.7306 -62.0133 -44.493 -62.0133 -94.4735 -35.5156 -44.493 -35.5156 -41.6733 GPRESSAVG: 528750 -39.1338 -47.1142 -41.2947 -65.2184 -90.0557 -44.6389 -43.5436 -34.2506 -38.7867 ENERGY: 528750 2864.3389 12462.8391 6571.5131 264.1749 -121069.9931 1693.4683 0.0000 0.0000 31763.0727 -65450.5861 309.3040 -65228.3169 -65234.6943 309.1059 296.1933 329.1011 460056.7930 -58.6258 -55.9921 PRESSURE: 528800 168.916 239.586 -109.704 239.586 -86.3844 100.504 -109.704 100.504 -539.168 GPRESSURE: 528800 100.067 218.515 -126.729 228.963 -47.7017 94.0141 46.6132 355.248 -430.701 PRESSAVG: 528800 11.819 59.0067 -75.6042 59.0067 51.4124 -26.6801 -75.6042 -26.6801 67.5967 GPRESSAVG: 528800 8.84975 54.8514 -68.8532 63.9594 48.2398 -26.7285 -75.3628 -22.9594 71.0189 ENERGY: 528800 2883.0255 12357.2076 6500.5786 266.9720 -121181.1011 1716.6975 0.0000 0.0000 32055.8922 -65400.7276 312.1555 -65180.2836 -65175.3664 310.3974 -152.2122 -126.1121 461787.1247 43.6094 42.7028 PRESSURE: 528850 -1.72798 31.3369 206.61 31.3369 453.734 -78.3155 206.61 -78.3155 175.04 GPRESSURE: 528850 211.873 155.274 336.634 63.404 377.09 -23.7086 264.153 -180.355 132.008 PRESSAVG: 528850 63.7404 -20.6298 25.9826 -20.6298 126.241 -17.8376 25.9826 -17.8376 -30.1158 GPRESSAVG: 528850 66.4115 -27.6087 23.8934 -26.3488 120.396 -13.684 26.6604 -31.5428 -25.7557 ENERGY: 528850 2832.2361 12438.0367 6546.7715 273.4951 -121190.6769 1777.7875 0.0000 0.0000 32033.6207 -65288.7293 311.9386 -65069.1037 -65063.8471 310.3047 209.0153 240.3238 461408.5450 53.2884 53.6840 PRESSURE: 528900 -70.2728 -105.686 -150.775 -105.686 49.4546 67.6312 -150.775 67.6312 -178.503 GPRESSURE: 528900 -113.216 -27.685 -123.109 -59.2399 117.174 73.0194 -129.809 37.9216 -55.0511 PRESSAVG: 528900 -38.6182 -54.2542 158.071 -54.2542 17.8197 10.6481 158.071 10.6481 18.9199 GPRESSAVG: 528900 -36.8109 -49.9341 158.788 -56.5536 17.8563 13.0779 160.619 9.0577 14.5563 ENERGY: 528900 2873.6508 12474.6170 6583.9925 260.1968 -120800.5644 1600.4582 0.0000 0.0000 31723.5467 -65284.1024 308.9191 -65063.7795 -65061.1574 309.5871 -66.4403 -17.0312 461333.4876 -0.6262 -1.4661 PRESSURE: 528950 468.288 64.1807 287.468 64.1807 617.914 -97.628 287.468 -97.628 271.725 GPRESSURE: 528950 441.519 29.5096 192.333 -53.6263 700.117 -115.81 248.302 -69.7064 307.371 PRESSAVG: 528950 -0.471881 -78.3018 -71.6717 -78.3018 34.3733 -98.829 -71.6717 -98.829 49.8843 GPRESSAVG: 528950 -3.56919 -77.7652 -73.3644 -82.7144 37.5381 -106.694 -72.7887 -82.7296 44.9988 ENERGY: 528950 2808.4913 12548.6814 6651.0025 278.3433 -120845.8340 1583.4758 0.0000 0.0000 31591.9958 -65383.8439 307.6381 -65159.8317 -65169.6592 309.2355 452.6422 483.0021 459784.9697 27.9286 26.3225 WRITING COORDINATES TO DCD FILE AT STEP 529000 WRITING COORDINATES TO RESTART FILE AT STEP 529000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 529000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 529000 100.637 -22.0185 -38.244 -22.0185 -206.719 -20.3803 -38.244 -20.3803 -296.239 GPRESSURE: 529000 39.621 -49.1557 81.3386 77.9145 -89.1522 33.3382 -196.621 -26.1885 -344.624 PRESSAVG: 529000 11.8097 76.4573 32.7305 76.4573 11.0672 -32.7568 32.7305 -32.7568 -35.3753 GPRESSAVG: 529000 13.2732 80.1578 42.241 65.4843 6.65036 -24.7186 21.5076 -56.0109 -30.661 TIMING: 529000 CPU: 763.41, 0.028495/step Wall: 763.41, 0.028495/step, 1.76511 hours remaining, 81709 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: 529000 2896.9953 12484.2399 6566.1745 301.9492 -120625.8507 1217.9634 0.0000 0.0000 31743.7142 -65414.8143 309.1155 -65194.1178 -65190.3138 309.3577 -134.1074 -131.3850 460553.4061 -4.1661 -3.5792 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 529000 PRESSURE: 529050 -163.02 -22.6378 -13.7296 -22.6378 -423.798 140.856 -13.7296 140.856 -128.017 GPRESSURE: 529050 -216.947 -37.6069 -96.3305 89.6765 -356.655 88.2495 145.504 194.48 -62.728 PRESSAVG: 529050 77.8369 -69.7872 -42.6398 -69.7872 -84.14 -17.4552 -42.6398 -17.4552 -16.0114 GPRESSAVG: 529050 78.78 -69.3134 -42.855 -65.9103 -85.6426 -34.2371 -36.1628 -3.3949 -12.5713 ENERGY: 529050 2914.9970 12459.0051 6621.5537 240.5723 -120885.2346 1383.2645 0.0000 0.0000 31941.2969 -65324.5452 311.0396 -65107.3992 -65090.3011 310.0068 -238.2785 -212.1101 460493.4696 -7.4381 -6.4780 PRESSURE: 529100 -457.204 -116.236 -157.322 -116.236 -281.692 43.6361 -157.322 43.6361 77.2297 GPRESSURE: 529100 -351.6 -213.194 -67.1096 -74.5503 -235.923 47.2632 -198.427 12.8482 73.1848 PRESSAVG: 529100 20.0069 11.1002 25.9649 11.1002 -57.8523 139.911 25.9649 139.911 32.6228 GPRESSAVG: 529100 18.4312 7.97306 24.3124 21.1426 -54.7059 134.373 19.2285 149.624 39.7858 ENERGY: 529100 2914.0304 12557.2991 6600.8834 255.9285 -121069.6524 1637.7334 0.0000 0.0000 31894.6594 -65209.1182 310.5854 -64989.7628 -64979.7524 310.7899 -220.5552 -171.4460 460456.3418 -1.7409 1.1704 PRESSURE: 529150 -234.082 276.627 -166.781 276.627 95.5154 80.2555 -166.781 80.2555 338.315 GPRESSURE: 529150 -117.496 370.791 -108.857 194.261 103.53 14.2224 -98.5678 126.143 279.201 PRESSAVG: 529150 69.3906 48.0961 -80.5465 48.0961 -104.931 -51.1317 -80.5465 -51.1317 71.7637 GPRESSAVG: 529150 77.0995 53.9041 -80.0266 35.5362 -106.133 -37.2079 -82.9361 -53.5856 67.1721 ENERGY: 529150 2863.2417 12553.1085 6591.3235 269.6425 -121124.2675 1509.5813 0.0000 0.0000 32185.7430 -65151.6270 313.4199 -64927.8037 -64932.4904 310.8664 66.5826 88.4114 460033.0340 12.0745 12.7129 PRESSURE: 529200 435.098 -260.474 -140.466 -260.474 -130.666 -59.8513 -140.466 -59.8513 427.989 GPRESSURE: 529200 377.373 -361.351 -176.525 -131.501 -40.7032 -141.972 -125.996 8.3639 520.202 PRESSAVG: 529200 23.8902 -69.8385 -37.0833 -69.8385 18.3195 36.5293 -37.0833 36.5293 12.8538 GPRESSAVG: 529200 23.4092 -79.2166 -29.061 -53.2039 12.9869 35.7478 -36.2721 30.7378 12.0465 ENERGY: 529200 2979.6355 12620.1531 6597.1226 269.8434 -121209.3330 1691.0388 0.0000 0.0000 31965.0913 -65086.4482 311.2713 -64861.0684 -64870.4543 311.6306 244.1403 285.6240 459542.6660 18.3545 16.1476 PRESSURE: 529250 -356.134 248.45 100.126 248.45 -290.452 -353.577 100.126 -353.577 79.9007 GPRESSURE: 529250 -351.467 132.445 29.0848 303.435 -228.612 -220.828 36.5905 -386.141 65.768 PRESSAVG: 529250 1.89268 4.37143 -5.24647 4.37143 56.9736 -33.9791 -5.24647 -33.9791 84.3192 GPRESSAVG: 529250 0.12963 12.0302 -21.6148 -0.0932336 60.1482 -38.4367 2.63323 -34.6575 85.2149 ENERGY: 529250 2983.7069 12594.5941 6585.6575 253.9489 -121175.3515 1517.4719 0.0000 0.0000 32116.8318 -65123.1404 312.7489 -64903.2340 -64891.4560 311.5449 -188.8951 -171.4371 460487.7391 47.7285 48.4976 PRESSURE: 529300 -345.531 17.7821 88.4247 17.7821 -182.461 -135.821 88.4247 -135.821 -450.029 GPRESSURE: 529300 -231.436 -13.0667 205.047 18.0122 -153.446 -143.951 197.669 -158.556 -492.237 PRESSAVG: 529300 58.261 -120.526 -40.4087 -120.526 59.3198 -17.9274 -40.4087 -17.9274 -63.4101 GPRESSAVG: 529300 62.2316 -118.092 -28.6158 -131.04 51.9501 -17.4003 -38.9097 -28.3745 -63.7277 ENERGY: 529300 2972.6212 12495.0701 6512.2163 275.4420 -120887.5865 1423.6598 0.0000 0.0000 32033.5727 -65175.0045 311.9381 -64952.2280 -64950.6806 311.2051 -326.0070 -292.3728 460772.2574 18.0569 16.8180 PRESSURE: 529350 -75.6581 -11.7838 -14.215 -11.7838 -32.4271 193.21 -14.215 193.21 -30.4554 GPRESSURE: 529350 -63.1753 -30.8893 -43.285 -59.006 -15.8199 257.79 -61.5719 203.042 -51.6497 PRESSAVG: 529350 68.1271 4.95773 76.5141 4.95773 -67.0733 64.8244 76.5141 64.8244 -2.53888 GPRESSAVG: 529350 61.3661 4.14501 78.3324 11.2665 -59.6776 71.9695 83.8722 70.6941 -4.80957 ENERGY: 529350 2828.6865 12553.3800 6595.1212 259.6528 -120989.7652 1447.1749 0.0000 0.0000 32090.9320 -65214.8178 312.4967 -64994.3259 -64987.6689 311.0356 -46.1802 -43.5483 460448.4118 -0.4950 -1.0404 PRESSURE: 529400 -285.719 -26.5923 50.8118 -26.5923 -176.476 -183.737 50.8118 -183.737 258.539 GPRESSURE: 529400 -270.279 -153.321 80.2952 97.9623 -38.2814 -204.2 27.4307 -239.46 220.344 PRESSAVG: 529400 -33.0975 -49.4506 62.1775 -49.4506 2.87258 -46.3161 62.1775 -46.3161 12.1777 GPRESSAVG: 529400 -22.4267 -54.5933 56.5436 -49.3882 7.08252 -53.4003 59.4359 -52.7041 -0.365552 ENERGY: 529400 2932.5301 12437.1697 6545.6225 250.1217 -121014.5996 1558.6703 0.0000 0.0000 31982.5368 -65307.9486 311.4412 -65085.1668 -65084.0599 311.1313 -67.8853 -29.4054 460617.7583 -6.0158 -5.2366 PRESSURE: 529450 11.8415 -62.8872 197.124 -62.8872 -303.714 -177.944 197.124 -177.944 -411.248 GPRESSURE: 529450 -41.9017 -112.664 205.699 -77.158 -267.606 -171.458 191.537 -125.936 -269.7 PRESSAVG: 529450 -12.381 -98.28 73.1554 -98.28 72.305 29.2039 73.1554 29.2039 26.5622 GPRESSAVG: 529450 -25.7927 -89.9026 77.3883 -115.342 68.365 24.8928 63.2637 33.4829 38.6349 ENERGY: 529450 2890.2041 12437.7624 6570.9317 255.5769 -121009.7049 1565.5228 0.0000 0.0000 31973.5363 -65316.1708 311.3535 -65092.3761 -65099.3679 311.0220 -234.3735 -193.0695 461211.7353 28.8288 27.0691 PRESSURE: 529500 -273.211 -102.572 -110.491 -102.572 -183.691 154.915 -110.491 154.915 92.0821 GPRESSURE: 529500 -92.1222 -51.0017 -77.1837 -153.68 -315.148 91.8651 -61.1119 85.0713 92.3357 PRESSAVG: 529500 -16.2629 -31.8401 42.5257 -31.8401 -56.2748 -23.5281 42.5257 -23.5281 18.7199 GPRESSAVG: 529500 -11.74 -35.0527 45.4 -27.7381 -44.1832 -30.7719 44.0055 -24.4045 8.21211 TIMING: 529500 CPU: 777.567, 0.028313/step Wall: 777.567, 0.028313/step, 1.7499 hours remaining, 81605 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: 529500 2881.1980 12494.7776 6629.1136 271.0061 -121294.7654 1572.8648 0.0000 0.0000 32037.6802 -65408.1251 311.9781 -65187.6195 -65184.7508 310.9407 -121.6068 -104.9781 459862.2362 -17.9393 -15.9037 PRESSURE: 529550 136.338 378.435 207.442 378.435 96.0125 -163.249 207.442 -163.249 208.608 GPRESSURE: 529550 184.129 357.511 305.483 329.378 134.894 -85.6917 123.026 -200.615 199.624 PRESSAVG: 529550 -73.1711 -7.88781 173.448 -7.88781 15.9432 66.003 173.448 66.003 -38.7535 GPRESSAVG: 529550 -73.5426 -15.3296 183.911 -3.02793 14.3093 71.5616 164.478 67.4027 -36.0158 ENERGY: 529550 2814.9433 12481.6629 6601.7673 279.2243 -121023.6516 1655.9454 0.0000 0.0000 31623.2858 -65566.8226 307.9428 -65341.4946 -65357.2932 310.1417 146.9863 172.8825 460406.7680 -31.9938 -31.7497 PRESSURE: 529600 236.675 -104.498 81.8772 -104.498 -144.694 -33.9396 81.8772 -33.9396 -208.859 GPRESSURE: 529600 202.953 -100.559 28.1104 -149.619 -83.1601 70.8072 211.807 -74.5702 -147.012 PRESSAVG: 529600 -49.3708 22.2637 124.988 22.2637 25.1315 99.0639 124.988 99.0639 82.2399 GPRESSAVG: 529600 -49.3002 27.1122 125.902 18.5853 16.2012 93.4725 124.152 101.694 89.3795 ENERGY: 529600 2924.6251 12531.8009 6506.0473 265.7028 -120876.8523 1371.7421 0.0000 0.0000 31724.5631 -65552.3710 308.9290 -65330.8523 -65334.4376 309.4918 -38.9593 -9.0730 460382.5562 19.3336 18.7602 PRESSURE: 529650 -387.124 -118.329 191.141 -118.329 -238.5 -307.276 191.141 -307.276 649.355 GPRESSURE: 529650 -360.387 -27.7352 359.252 -130.364 58.3501 -154.704 289.633 -305.257 463.47 PRESSAVG: 529650 6.69176 -43.9684 113.628 -43.9684 17.7257 -40.9057 113.628 -40.9057 -7.50427 GPRESSAVG: 529650 11.6201 -42.9702 109.525 -46.6056 27.353 -37.3811 125.743 -43.5179 -20.6623 ENERGY: 529650 2867.4504 12372.9363 6577.8442 253.6361 -121060.6354 1560.1288 0.0000 0.0000 31805.3958 -65623.2439 309.7162 -65406.7735 -65389.3235 309.8783 7.9104 53.8111 459840.1576 5.6377 6.1036 PRESSURE: 529700 329.922 225.671 105.766 225.671 453.198 -105.933 105.766 -105.933 -534.756 GPRESSURE: 529700 419.345 50.1879 222.743 174.673 296.985 -149.648 28.0771 -177.009 -382.188 PRESSAVG: 529700 45.001 152.605 128.931 152.605 68.0302 -34.0302 128.931 -34.0302 -47.765 GPRESSAVG: 529700 54.4226 146.692 130.497 150.334 57.9558 -24.9453 128.699 -48.0133 -43.9521 ENERGY: 529700 2941.0517 12485.2057 6546.3999 256.1669 -120906.9137 1573.1631 0.0000 0.0000 31501.8685 -65603.0580 306.7605 -65379.5142 -65390.5324 308.3776 82.7882 111.3807 460369.7756 21.7554 22.8088 PRESSURE: 529750 -120.239 -91.0469 -41.6683 -91.0469 -74.8029 -85.0506 -41.6683 -85.0506 -323.523 GPRESSURE: 529750 -123.823 124.061 -114.973 -37.2964 -99.4207 -75.3439 -105.632 -76.6592 -246.628 PRESSAVG: 529750 25.281 -14.4981 9.3066 -14.4981 31.5138 -14.3282 9.3066 -14.3282 -29.2635 GPRESSAVG: 529750 25.5041 -8.86556 15.7696 -9.18805 27.3504 -28.8013 10.7543 -0.929416 -20.9372 ENERGY: 529750 2964.5540 12353.7025 6495.8590 260.1714 -120905.6228 1424.0897 0.0000 0.0000 31774.3105 -65632.9359 309.4135 -65414.7261 -65401.7208 308.8224 -172.8547 -156.6241 460147.9973 9.1771 10.6391 PRESSURE: 529800 -104.001 57.6729 0.261345 57.6729 -320.469 -189.001 0.261345 -189.001 -548.497 GPRESSURE: 529800 -162.042 137.401 -113.414 3.61413 -98.3173 -110.048 -85.3116 -143.405 -629.868 PRESSAVG: 529800 25.1393 50.9863 60.852 50.9863 -16.7296 -35.5006 60.852 -35.5006 73.9586 GPRESSAVG: 529800 25.4886 50.67 60.6062 57.6525 -7.6226 -34.9913 71.724 -34.2784 62.4199 ENERGY: 529800 2969.7105 12445.7746 6533.5266 251.6033 -120674.2495 1265.3109 0.0000 0.0000 31708.7069 -65499.6166 308.7746 -65280.8142 -65271.3493 308.7424 -324.3224 -296.7422 460267.9252 27.4561 26.7620 PRESSURE: 529850 202.224 -152.109 186.043 -152.109 -27.3314 -16.031 186.043 -16.031 28.8212 GPRESSURE: 529850 342.799 -131.651 121.592 -285.641 -29.2081 70.4299 86.3574 -86.8793 -41.8125 PRESSAVG: 529850 -19.2442 14.001 -5.43873 14.001 0.845393 -52.9259 -5.43873 -52.9259 -46.1289 GPRESSAVG: 529850 -22.1235 15.8927 -15.0504 5.28736 5.65445 -54.3378 -22.6069 -59.6052 -48.9892 ENERGY: 529850 2964.1145 12475.7308 6489.2736 273.4608 -120991.9387 1558.3032 0.0000 0.0000 31683.8143 -65547.2415 308.5322 -65323.1485 -65335.1304 309.8655 67.9045 90.5927 459496.9605 -21.5092 -21.8194 PRESSURE: 529900 88.6821 -79.9123 -57.8965 -79.9123 -332.929 -178.937 -57.8965 -178.937 124.287 GPRESSURE: 529900 41.4138 -99.5319 55.5296 79.2347 -180.751 -87.4536 3.03132 -18.1281 71.2023 PRESSAVG: 529900 -3.81564 -87.2916 108.559 -87.2916 3.75446 -142.932 108.559 -142.932 108.08 GPRESSAVG: 529900 -2.82706 -83.292 111.746 -85.5443 -0.340397 -138.991 104.576 -139.357 107.57 ENERGY: 529900 2820.3789 12431.5542 6559.3296 256.2054 -120724.7922 1270.8896 0.0000 0.0000 31867.2445 -65519.1901 310.3185 -65295.4767 -65305.3325 309.7074 -39.9867 -22.7117 460360.5211 36.0061 34.8008 PRESSURE: 529950 143.273 129.313 115.354 129.313 104.545 10.6923 115.354 10.6923 33.2389 GPRESSURE: 529950 69.3516 218.937 235.516 122.388 166.93 49.7298 50.3036 36.8261 85.2043 PRESSAVG: 529950 32.0289 110.217 64.418 110.217 -8.8628 -20.3352 64.418 -20.3352 -17.5535 GPRESSAVG: 529950 24.3978 104.451 72.7552 120.258 -1.25905 -25.4581 72.7683 -18.6116 -19.8808 ENERGY: 529950 2909.6669 12316.1516 6563.4808 245.4651 -120850.8322 1435.0850 0.0000 0.0000 31862.5930 -65518.3898 310.2732 -65299.9191 -65290.3579 309.7321 93.6854 107.1620 459290.8800 1.8709 1.0860 PRESSURE: 530000 -385.127 9.42326 120.62 9.42326 69.5563 -144.182 120.62 -144.182 -712.035 GPRESSURE: 530000 -360.416 -36.1072 8.28493 -86.118 -20.9986 -262.105 192.815 23.1562 -516.978 PRESSAVG: 530000 -0.897367 -43.8347 102.821 -43.8347 -28.4152 -60.0929 102.821 -60.0929 14.8358 GPRESSAVG: 530000 8.15795 -45.4388 104.688 -52.5949 -41.5907 -58.6704 107.691 -53.1589 18.8345 TIMING: 530000 CPU: 791.683, 0.0282337/step Wall: 791.683, 0.0282337/step, 1.74108 hours remaining, 81751 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: 530000 2844.1978 12465.7295 6520.6567 259.5705 -120591.3731 1249.3575 0.0000 0.0000 31800.3150 -65451.5461 309.6667 -65234.3571 -65218.9034 309.4063 -342.5354 -299.4641 460656.4127 -4.8256 -4.8661 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 530000 WRITING COORDINATES TO DCD FILE AT STEP 530000 WRITING COORDINATES TO RESTART FILE AT STEP 530000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 530000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 530050 125.978 -53.1194 146.792 -53.1194 359.34 258.75 146.792 258.75 680.154 GPRESSURE: 530050 122.574 -54.8952 240.111 34.1465 334.176 312.442 327.277 126.822 748.329 PRESSAVG: 530050 -77.2789 -14.6913 -4.38821 -14.6913 -22.6 -110.799 -4.38821 -110.799 -95.3589 GPRESSAVG: 530050 -78.6394 -18.961 -20.1914 -7.25142 -18.208 -113.537 5.33923 -117.532 -97.5098 ENERGY: 530050 2875.9192 12450.8735 6567.7351 280.7905 -121050.6322 1683.7227 0.0000 0.0000 31913.3983 -65278.1930 310.7679 -65055.6903 -65063.9105 309.6520 388.4905 401.6929 460126.8923 -65.0793 -64.7857 PRESSURE: 530100 -23.0156 101.923 -235.334 101.923 230.042 -8.009 -235.334 -8.009 -316.409 GPRESSURE: 530100 73.0425 75.4862 -229.391 130.651 115.362 39.285 -159.212 -51.6816 -213.329 PRESSAVG: 530100 -1.79068 -10.963 -73.7441 -10.963 -16.9641 -35.9207 -73.7441 -35.9207 56.207 GPRESSAVG: 530100 -7.05009 -11.5044 -67.2544 -12.1517 -21.3694 -31.5434 -78.5378 -25.3221 63.5949 ENERGY: 530100 2975.3498 12296.3902 6564.3493 255.8119 -120801.9467 1457.7097 0.0000 0.0000 31863.1033 -65389.2324 310.2781 -65167.6527 -65167.0706 310.6462 -36.4607 -8.3083 460644.3993 12.4841 11.7251 PRESSURE: 530150 131.483 131.082 25.6419 131.082 -202.889 -67.3041 25.6419 -67.3041 -214.514 GPRESSURE: 530150 114.539 96.0699 -45.7304 116.942 -135.943 38.1641 35.4974 -106.052 -178.477 PRESSAVG: 530150 40.1733 -46.0042 51.9553 -46.0042 -29.8239 -181.024 51.9553 -181.024 65.886 GPRESSAVG: 530150 38.7044 -41.1722 64.9502 -47.0847 -30.3268 -169.697 43.9661 -190.428 61.881 ENERGY: 530150 2906.0773 12533.4123 6572.4864 263.0885 -120968.3178 1464.5525 0.0000 0.0000 31835.4231 -65393.2776 310.0086 -65171.4514 -65171.3754 310.0289 -95.3065 -66.6272 460262.4139 25.4118 23.4195 PRESSURE: 530200 -93.0655 -124.865 107.114 -124.865 -202.702 152.844 107.114 152.844 323.069 GPRESSURE: 530200 -73.7573 20.2846 133.855 -49.1879 -194.893 66.4 274.668 31.6268 400.669 PRESSAVG: 530200 -30.2973 -22.3911 -79.159 -22.3911 7.40213 31.8418 -79.159 31.8418 5.15667 GPRESSAVG: 530200 -31.9354 -35.5221 -90.8869 -17.3819 7.25145 29.4096 -72.1152 33.8395 8.66904 ENERGY: 530200 2918.5020 12370.1915 6650.7701 274.6566 -121099.3409 1566.5358 0.0000 0.0000 31979.3074 -65339.3774 311.4097 -65116.2584 -65119.5841 310.7974 9.1003 44.0062 460371.3502 -5.9128 -5.3383 PRESSURE: 530250 21.6259 -52.9896 79.139 -52.9896 -253.765 -169.892 79.139 -169.892 7.83706 GPRESSURE: 530250 132.742 165.807 169.955 -123.338 -238.97 -69.1699 122.066 -341.993 -110.078 PRESSAVG: 530250 11.6458 -15.9928 37.4317 -15.9928 -15.0624 -130.53 37.4317 -130.53 103.899 GPRESSAVG: 530250 23.8456 -11.5808 39.3486 -27.1952 -24.3634 -129.616 35.2509 -147.532 102.426 ENERGY: 530250 2875.1770 12510.3533 6607.0614 263.3798 -120858.9132 1421.0245 0.0000 0.0000 31853.9528 -65327.9645 310.1890 -65105.8991 -65104.5575 310.3103 -74.7674 -72.1018 460764.1098 33.4940 33.9695 PRESSURE: 530300 112.847 255.827 114.167 255.827 -97.9898 -253.163 114.167 -253.163 308.191 GPRESSURE: 530300 64.0664 191.36 147.703 356.282 -65.5713 -258.551 -4.50384 -231.619 395.558 PRESSAVG: 530300 -68.8908 -50.5392 56.4284 -50.5392 49.6156 -79.9942 56.4284 -79.9942 -98.8256 GPRESSAVG: 530300 -76.1985 -59.2654 48.0111 -42.8639 52.4536 -77.8519 47.8987 -61.4238 -98.561 ENERGY: 530300 2884.3583 12451.0847 6543.5594 234.6876 -120882.2263 1404.4565 0.0000 0.0000 31901.2060 -65462.8738 310.6492 -65238.2536 -65249.2636 310.0625 107.6826 131.3509 460430.0725 -39.3669 -40.7686 PRESSURE: 530350 -57.7147 -106.63 -298.364 -106.63 267.989 200.484 -298.364 200.484 402.391 GPRESSURE: 530350 74.4581 -125.455 -174.543 -205.831 211.655 167.575 -192.494 72.7616 400.856 PRESSAVG: 530350 -24.2313 35.025 -18.6109 35.025 3.87478 65.7167 -18.6109 65.7167 9.83792 GPRESSAVG: 530350 -33.2628 32.7427 -5.14368 26.5123 3.48093 69.5097 0.221848 60.6532 11.2915 ENERGY: 530350 2854.2330 12495.1091 6557.1616 269.4288 -121623.5196 1732.2545 0.0000 0.0000 32301.5976 -65413.7351 314.5481 -65192.4405 -65188.8100 310.9424 204.2217 228.9898 458953.7045 -3.5062 -6.1635 LDB: TIME 809.235 LOAD: AVG 2.56485 MAX 2.71591 PROXIES: TOTAL 426 MAXPE 7 MAXPATCH 8 None 0.652919 LDB: TIME 809.238 LOAD: AVG 2.56485 MAX 2.61406 PROXIES: TOTAL 446 MAXPE 9 MAXPATCH 9 Refine 0.652919 PRESSURE: 530400 387.068 -63.4239 -84.4817 -63.4239 -70.6596 -237.401 -84.4817 -237.401 -250.107 GPRESSURE: 530400 455.327 70.7678 -14.239 -166.665 -92.3769 -181.658 -234.099 -264.524 -199.042 PRESSAVG: 530400 -4.01312 -20.429 100.813 -20.429 24.9343 -78.3696 100.813 -78.3696 46.5561 GPRESSAVG: 530400 4.31239 -22.9977 96.708 -17.6823 21.167 -95.1015 98.0698 -86.1896 47.0377 ENERGY: 530400 2917.8769 12500.3226 6545.4529 265.7860 -120930.2813 1387.7346 0.0000 0.0000 31886.6213 -65426.4870 310.5071 -65208.4447 -65191.4145 311.3437 22.1004 54.6361 459767.7474 22.4924 24.1724 PRESSURE: 530450 -21.2428 -59.2053 -65.4357 -59.2053 498.999 -308.089 -65.4357 -308.089 105.618 GPRESSURE: 530450 -76.43 -78.6024 -7.65779 -124.895 539.35 -115.612 -34.3017 -117.547 126.27 PRESSAVG: 530450 45.6079 116.395 76.2786 116.395 86.2103 -120.504 76.2786 -120.504 -48.9217 GPRESSAVG: 530450 43.2979 130.456 66.9231 120.261 97.3039 -110.389 78.1477 -112.245 -54.7035 ENERGY: 530450 2974.2123 12432.7289 6517.3038 262.2376 -121340.9747 1689.1960 0.0000 0.0000 31940.5801 -65524.7160 311.0326 -65300.1339 -65310.8917 309.9460 194.4583 196.3968 459193.2524 27.6322 28.6328 PRESSURE: 530500 -323.322 120.855 85.8741 120.855 -280.578 220.742 85.8741 220.742 -317.332 GPRESSURE: 530500 -307.295 85.0855 24.4652 -69.7934 -318.377 192.709 88.9046 144.071 -201.065 PRESSAVG: 530500 13.76 52.705 -21.363 52.705 -33.7057 -8.59385 -21.363 -8.59385 56.0365 GPRESSAVG: 530500 10.2377 47.6008 -18.9427 56.657 -33.7703 -13.0376 -29.5903 -17.8274 63.9786 TIMING: 530500 CPU: 805.857, 0.0283473/step Wall: 805.857, 0.0283473/step, 1.74415 hours remaining, 81526 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: 530500 2886.4082 12483.1152 6571.7283 272.7217 -120741.2323 1217.2954 0.0000 0.0000 31772.2508 -65537.7128 309.3934 -65316.0244 -65314.0683 309.9994 -307.0773 -275.5791 461130.6563 12.0302 13.4820 PRESSURE: 530550 -687.579 -67.6681 -233.271 -67.6681 -50.7304 305.968 -233.271 305.968 -107.322 GPRESSURE: 530550 -672.893 -37.0406 -170.144 -97.9712 -41.7048 319.664 -242.095 237.162 -65.9948 PRESSAVG: 530550 -29.1615 74.7555 104.725 74.7555 -56.4891 17.9952 104.725 17.9952 -98.0014 GPRESSAVG: 530550 -24.0928 74.0348 104.999 79.5682 -57.3821 16.2539 114.374 16.0358 -101.627 ENERGY: 530550 2913.6946 12518.9377 6554.0090 269.7775 -121136.4094 1512.4995 0.0000 0.0000 31887.4889 -65480.0023 310.5156 -65257.2702 -65257.5893 310.4628 -281.8773 -260.1974 459649.2895 -61.2173 -61.0340 PRESSURE: 530600 68.5224 10.7207 426.512 10.7207 147.04 133.349 426.512 133.349 -94.1274 GPRESSURE: 530600 -8.16774 59.7313 420.87 -30.8092 145.343 8.023 366.721 -17.9624 42.0512 PRESSAVG: 530600 36.7152 -11.3468 146.925 -11.3468 36.0506 44.9438 146.925 44.9438 95.9359 GPRESSAVG: 530600 28.6444 -9.15518 149.157 -5.9087 39.286 42.564 145.935 40.1655 98.0596 ENERGY: 530600 2861.5769 12519.8529 6584.2705 276.9222 -121306.5915 1720.4111 0.0000 0.0000 31837.7184 -65505.8397 310.0309 -65282.3350 -65284.1474 309.8699 40.4784 59.7420 458903.9866 56.2339 55.3300 PRESSURE: 530650 -645.045 142.266 14.3607 142.266 -165.538 -88.207 14.3607 -88.207 -10.8093 GPRESSURE: 530650 -516.988 82.4994 155.331 167.455 -165.595 -111.481 28.2171 -28.42 -39.9998 PRESSAVG: 530650 -6.21897 -47.7473 31.5288 -47.7473 42.4999 -41.7379 31.5288 -41.7379 -2.87854 GPRESSAVG: 530650 -4.72535 -57.2355 21.8441 -60.3911 38.4042 -44.0909 28.122 -41.5078 -0.571075 ENERGY: 530650 2930.4245 12472.8155 6538.2013 274.3009 -121141.1791 1505.5052 0.0000 0.0000 31916.9516 -65502.9802 310.8025 -65281.6501 -65279.5448 309.9072 -273.7973 -240.8609 459656.3886 11.1341 11.0359 PRESSURE: 530700 76.9204 -21.7757 11.5227 -21.7757 257.678 -94.578 11.5227 -94.578 328.187 GPRESSURE: 530700 174.609 219.134 29.8218 -131.409 113.993 -159.042 -87.6864 -31.7622 423.924 PRESSAVG: 530700 4.11915 41.2045 38.5862 41.2045 38.3116 -32.5945 38.5862 -32.5945 0.053677 GPRESSAVG: 530700 2.93492 50.7618 42.9026 45.032 36.6475 -20.3148 35.6912 -33.252 2.58805 ENERGY: 530700 2855.4495 12588.6204 6528.1025 256.9399 -120954.5071 1443.0826 0.0000 0.0000 31739.2450 -65543.0671 309.0720 -65326.4985 -65305.8981 309.6327 220.9283 237.5083 458608.4885 14.1615 14.0568 PRESSURE: 530750 202.034 241.072 180.755 241.072 -491.912 -66.5617 180.755 -66.5617 253.289 GPRESSURE: 530750 260.834 238.562 61.9467 149.121 -440.519 -28.7935 111.5 -27.6306 245.401 PRESSAVG: 530750 -19.7013 -1.10501 81.224 -1.10501 -62.5078 -28.4652 81.224 -28.4652 28.3616 GPRESSAVG: 530750 -21.8493 7.77213 67.5849 9.32555 -58.5849 -36.1219 88.9471 -25.149 20.0568 ENERGY: 530750 2890.8730 12331.0492 6566.9427 277.2023 -121112.2522 1546.4460 0.0000 0.0000 31932.7303 -65567.0088 310.9561 -65347.3419 -65338.1484 310.6242 -12.1962 21.9054 459336.0179 -17.9492 -20.1258 PRESSURE: 530800 523.037 68.1461 180.601 68.1461 364.751 329.153 180.601 329.153 279.777 GPRESSURE: 530800 585.132 -30.9746 142.812 89.5324 362.676 352.002 176.637 323.444 245.729 PRESSAVG: 530800 46.6119 61.5025 -54.14 61.5025 -0.275105 65.1264 -54.14 65.1264 37.3184 GPRESSAVG: 530800 46.8749 52.0227 -44.5463 58.6239 -2.51388 65.4658 -60.1586 63.6482 41.7794 ENERGY: 530800 2809.2803 12596.2207 6588.1229 251.3595 -121089.8430 1640.6797 0.0000 0.0000 31793.3254 -65410.8546 309.5986 -65186.8130 -65196.6091 310.9318 389.1882 397.8457 458977.9821 27.8851 28.7135 PRESSURE: 530850 -306.28 -283.142 -7.6634 -283.142 -141.234 -303.358 -7.6634 -303.358 -53.2688 GPRESSURE: 530850 -271.54 -197.411 8.38509 -329.239 -185.782 -250.623 68.1152 -317.418 18.2221 PRESSAVG: 530850 -99.6824 -76.4261 -6.62298 -76.4261 -19.1239 -14.3431 -6.62298 -14.3431 109.618 GPRESSAVG: 530850 -103.988 -66.5436 -13.1416 -80.3388 -24.6822 -18.5686 -5.10645 -5.60405 110.77 ENERGY: 530850 2951.3835 12451.2736 6532.9667 264.4704 -120844.5415 1443.2274 0.0000 0.0000 31840.1856 -65361.0342 310.0550 -65140.7984 -65134.1319 310.8714 -166.9277 -146.3668 460018.9106 -3.0626 -5.9667 PRESSURE: 530900 -97.6018 -34.3021 127.796 -34.3021 56.0464 -37.1967 127.796 -37.1967 -79.4917 GPRESSURE: 530900 -151.026 -94.5023 89.8188 -31.1669 230.324 -121.282 137.477 86.2807 -139.727 PRESSAVG: 530900 -56.7255 -17.5588 61.0059 -17.5588 36.8573 -173.887 61.0059 -173.887 24.9705 GPRESSAVG: 530900 -53.7275 -29.3533 70.2306 -12.9214 37.9875 -172.438 64.1522 -178.279 20.6018 ENERGY: 530900 2949.3312 12452.4237 6557.5000 281.9512 -121117.3688 1629.7644 0.0000 0.0000 31878.2786 -65368.1197 310.4259 -65144.2551 -65149.5604 310.5763 -40.3490 -20.1430 460423.4133 1.7008 1.6206 PRESSURE: 530950 148.217 85.0619 312.239 85.0619 330.198 66.4266 312.239 66.4266 540.662 GPRESSURE: 530950 267.66 62.4291 351.567 164.999 332.748 76.0244 400.014 10.3755 496.408 PRESSAVG: 530950 26.2679 -15.5445 23.2293 -15.5445 -10.6764 27.4966 23.2293 27.4966 33.9772 GPRESSAVG: 530950 18.6951 -11.5886 27.1378 -5.84871 -10.3553 28.2334 19.8992 30.9539 33.6619 ENERGY: 530950 2901.9757 12432.2561 6576.3093 252.8472 -121288.5560 1779.0384 0.0000 0.0000 31982.7851 -65363.3442 311.4436 -65139.1528 -65146.6992 310.6970 339.6922 365.6054 458672.7835 16.5229 14.0006 PRESSURE: 531000 197.398 217.946 -11.4631 217.946 113.37 17.7006 -11.4631 17.7006 -67.8773 GPRESSURE: 531000 131.057 122.985 -13.3505 249.415 168.424 3.70813 -134.899 -85.162 -16.9104 PRESSAVG: 531000 -1.76634 -13.3556 -20.9841 -13.3556 51.5998 3.23259 -20.9841 3.23259 23.2043 GPRESSAVG: 531000 7.80907 -26.0544 -29.7969 -25.0384 49.7919 0.437909 -16.3053 1.17902 12.0598 TIMING: 531000 CPU: 819.809, 0.0279035/step Wall: 819.809, 0.0279035/step, 1.71296 hours remaining, 81689 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: 531000 2915.8564 12534.6784 6523.1223 247.0287 -121151.0657 1495.8379 0.0000 0.0000 32000.9179 -65433.6242 311.6201 -65212.2386 -65206.6376 310.3922 80.9633 94.1902 458397.0071 24.3459 23.2203 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 531000 WRITING COORDINATES TO DCD FILE AT STEP 531000 WRITING COORDINATES TO RESTART FILE AT STEP 531000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 531000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 531050 -688.858 68.2047 -30.9916 68.2047 -189.719 -210.608 -30.9916 -210.608 -619.016 GPRESSURE: 531050 -712.209 60.9804 155.217 178.643 -151.754 -208.388 -47.1104 -171.769 -557.792 PRESSAVG: 531050 12.5501 -15.1034 1.58735 -15.1034 25.0048 -130 1.58735 -130 24.7333 GPRESSAVG: 531050 1.86085 -8.01063 8.92335 -22.4545 25.7539 -127.08 0.810379 -132.678 33.9095 ENERGY: 531050 3010.5546 12552.8453 6508.6550 266.5202 -120790.5377 1266.5055 0.0000 0.0000 31817.8764 -65367.5806 309.8377 -65141.0877 -65157.2415 310.7487 -499.1972 -473.9181 459126.5453 20.7627 20.5081 PRESSURE: 531100 414.752 -57.1103 -151.466 -57.1103 -396.667 79.0109 -151.466 79.0109 318.385 GPRESSURE: 531100 436.202 -37.2314 -109.18 -203.075 -320.803 159.402 -233.353 27.3978 320.793 PRESSAVG: 531100 29.2156 38.3104 -87.0158 38.3104 -56.3006 -35.1358 -87.0158 -35.1358 35.1023 GPRESSAVG: 531100 25.6744 41.2368 -84.2112 46.3869 -44.2683 -24.579 -93.6329 -37.4878 27.3976 ENERGY: 531100 3010.7766 12356.1844 6473.9399 253.9927 -120971.3559 1518.2929 0.0000 0.0000 31830.6787 -65527.4906 309.9624 -65304.3797 -65306.2587 310.5699 112.1564 145.3975 458106.5216 2.6724 2.9346 PRESSURE: 531150 45.3456 109.67 -63.8089 109.67 -177.908 347.211 -63.8089 347.211 -41.7405 GPRESSURE: 531150 65.6304 -11.439 -14.6872 110.829 -174.78 451.186 -125.663 197.294 -17.091 PRESSAVG: 531150 -50.3141 5.79546 69.7577 5.79546 56.521 -104.272 69.7577 -104.272 58.6395 GPRESSAVG: 531150 -58.9841 0.786399 63.7065 4.48302 53.0694 -111.79 57.5665 -94.5606 58.0303 ENERGY: 531150 2891.8404 12417.4017 6557.1829 249.4987 -120732.8582 1339.0462 0.0000 0.0000 31837.7856 -65440.1029 310.0316 -65216.6604 -65223.0997 308.8406 -58.1010 -42.0801 459267.6028 21.6155 17.3719 PRESSURE: 531200 -12.0281 12.1528 -337.322 12.1528 -492.586 279.41 -337.322 279.41 -122.265 GPRESSURE: 531200 77.81 115.22 -271.14 32.8552 -522.692 296.144 -283.216 228.524 -90.6901 PRESSAVG: 531200 56.7059 3.63616 11.9313 3.63616 -1.27508 8.82572 11.9313 8.82572 -105.179 GPRESSAVG: 531200 61.0954 -5.17436 10.563 14.1943 -17.2326 15.1241 25.7218 -0.315005 -99.575 ENERGY: 531200 2947.9781 12629.5821 6575.6050 256.9004 -121102.1878 1594.9191 0.0000 0.0000 31813.3936 -65283.8096 309.7941 -65061.4889 -65062.6602 310.1417 -208.9599 -178.5240 458338.4557 -16.5829 -18.5707 PRESSURE: 531250 72.4085 113.342 -206.068 113.342 -129.096 1.95815 -206.068 1.95815 208.984 GPRESSURE: 531250 -82.9454 220.319 -282.041 132.672 146.618 59.0397 -225.963 42.0033 182.368 PRESSAVG: 531250 -45.92 -36.4858 63.0655 -36.4858 58.8813 -42.8349 63.0655 -42.8349 203.155 GPRESSAVG: 531250 -47.2893 -10.8649 58.8207 -56.7786 72.8015 -52.4992 59.1554 -28.8403 193.44 ENERGY: 531250 2860.1200 12469.5338 6496.5474 248.8091 -121067.6576 1643.0510 0.0000 0.0000 32011.0806 -65338.5157 311.7191 -65116.4436 -65117.6480 311.1980 50.7655 82.0136 458708.8501 72.0387 72.9840 PRESSURE: 531300 329.609 -31.541 126.656 -31.541 67.7546 213.445 126.656 213.445 -267.639 GPRESSURE: 531300 313.64 53.1193 121.928 -62.0927 -112.377 160.82 216.014 24.2877 -48.8604 PRESSAVG: 531300 -28.0793 130.212 17.5763 130.212 17.4896 0.525177 17.5763 0.525177 39.2405 GPRESSAVG: 531300 -26.5879 126.145 22.6458 134.861 9.79785 3.13955 16.3073 -10.408 41.8099 ENERGY: 531300 2935.0936 12486.5954 6528.4531 275.9737 -120903.2718 1434.6858 0.0000 0.0000 31866.9165 -65375.5538 310.3153 -65148.0057 -65169.7901 311.2815 43.2415 50.8008 459675.4098 9.5503 8.3399 PRESSURE: 531350 -114.475 -85.0249 88.3787 -85.0249 -291.769 193.981 88.3787 193.981 -101.133 GPRESSURE: 531350 -71.2032 -92.0689 43.1092 -114.956 -160.118 311.971 -72.4747 205.344 -206.376 PRESSAVG: 531350 70.5011 13.7997 23.7839 13.7997 -24.3647 -0.128955 23.7839 -0.128955 7.7154 GPRESSAVG: 531350 67.7284 0.57318 14.2989 21.2856 -24.9535 14.5068 32.7509 0.611118 14.5129 ENERGY: 531350 2927.8596 12433.9098 6530.2815 272.1467 -120774.6011 1411.7183 0.0000 0.0000 31811.9995 -65386.6858 309.7805 -65161.6647 -65172.3198 310.8556 -169.1256 -145.8992 460518.3510 17.9506 19.0959 PRESSURE: 531400 538.72 52.3869 -36.784 52.3869 112.156 17.2551 -36.784 17.2551 625.725 GPRESSURE: 531400 480.361 209.911 -192.495 -3.95098 201.794 5.72661 -48.6902 100.608 610.58 PRESSAVG: 531400 47.1462 -37.7245 90.4331 -37.7245 -63.2583 -84.697 90.4331 -84.697 6.73986 GPRESSAVG: 531400 52.3761 -23.4778 78.7614 -42.3858 -59.3775 -90.186 91.6391 -85.2233 1.54401 ENERGY: 531400 2933.8901 12494.9817 6533.8795 274.6774 -121131.0292 1623.8699 0.0000 0.0000 31870.8558 -65398.8748 310.3536 -65179.3622 -65171.5929 310.7447 425.5336 430.9118 459750.6352 -3.1241 -1.8192 PRESSURE: 531450 11.6214 210.098 -195.607 210.098 -98.5962 -30.5359 -195.607 -30.5359 155.322 GPRESSURE: 531450 190.598 -75.0831 -81.3344 227.171 -185.181 78.9208 16.1375 -152.582 161.037 PRESSAVG: 531450 7.92591 102.684 -186.386 102.684 16.4582 -0.608848 -186.386 -0.608848 -7.54945 GPRESSAVG: 531450 7.77431 100.24 -173.951 111.382 10.357 -5.23924 -185.986 3.02943 -9.06455 ENERGY: 531450 2783.2105 12534.4524 6560.9791 268.0900 -120778.3034 1443.1328 0.0000 0.0000 31840.5893 -65347.8491 310.0589 -65128.3777 -65120.8216 310.3504 22.7824 55.4846 460311.9080 5.6116 3.0223 PRESSURE: 531500 525.974 -16.5323 -34.0403 -16.5323 101.526 -165.695 -34.0403 -165.695 -14.034 GPRESSURE: 531500 626.763 -174.053 -136.095 -46.853 -11.6228 -246.836 17.9327 -132.772 96.7872 PRESSAVG: 531500 -12.3045 -30.1914 -23.8803 -30.1914 -21.0829 -58.6743 -23.8803 -58.6743 94.2203 GPRESSAVG: 531500 -12.5823 -38.0727 -29.774 -35.2666 -24.0895 -63.2876 -29.8676 -55.1423 97.8296 TIMING: 531500 CPU: 833.844, 0.028071/step Wall: 833.844, 0.028071/step, 1.71935 hours remaining, 81513 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: 531500 2881.3944 12482.4822 6590.0925 258.0550 -121290.0290 1597.0495 0.0000 0.0000 32032.8684 -65448.0869 311.9313 -65224.6937 -65230.0007 310.1675 204.4885 237.3093 459475.1824 20.2776 20.3859 PRESSURE: 531550 -198.438 61.5185 -0.651172 61.5185 -70.3813 135.69 -0.651172 135.69 162.178 GPRESSURE: 531550 -202.48 217.341 39.6218 -91.7313 -75.5765 97.9434 28.1592 74.8566 242.978 PRESSAVG: 531550 14.1596 -102.872 -65.7271 -102.872 45.8583 68.928 -65.7271 68.928 118.344 GPRESSAVG: 531550 16.6176 -104.001 -71.4833 -98.3282 47.7832 75.3366 -61.9847 63.0716 117.736 ENERGY: 531550 2851.9506 12401.4991 6529.6808 274.0044 -121218.1609 1647.0022 0.0000 0.0000 32020.5773 -65493.4464 311.8116 -65270.8252 -65276.0911 310.5500 -35.5471 -11.6927 460037.9720 59.4540 60.7123 PRESSURE: 531600 -249.08 -243.215 -29.2488 -243.215 -459.697 -175.585 -29.2488 -175.585 193.822 GPRESSURE: 531600 -223.508 -182.73 -42.3424 -80.7755 -373.589 -165.786 10.6333 -111.237 206.934 PRESSAVG: 531600 10.5449 -1.92991 18.1837 -1.92991 -204.558 30.0695 18.1837 30.0695 28.8355 GPRESSAVG: 531600 3.56792 3.03909 32.9651 1.10074 -203.966 27.0973 24.4593 46.9056 28.3275 ENERGY: 531600 2812.8421 12349.6698 6516.2069 267.4472 -121065.2738 1605.5945 0.0000 0.0000 31923.4554 -65590.0579 310.8658 -65367.8300 -65369.9413 310.2448 -171.6515 -130.0543 461188.5876 -55.0591 -57.3569 PRESSURE: 531650 136.398 -329.338 -15.2805 -329.338 53.4375 -256.047 -15.2805 -256.047 4.87845 GPRESSURE: 531650 139.276 -223.115 -183.739 -252.308 75.6967 -328.614 17.3292 -372.245 40.333 PRESSAVG: 531650 -37.3813 -91.2167 -16.6962 -91.2167 34.8491 -22.4756 -16.6962 -22.4756 -36.7832 GPRESSAVG: 531650 -34.1065 -77.1005 -31.0859 -95.4197 34.9494 -22.5424 -26.8103 -26.0289 -39.9243 ENERGY: 531650 2871.1239 12492.0978 6552.1107 243.6689 -121298.3881 1656.1687 0.0000 0.0000 31905.5354 -65577.6826 310.6913 -65356.6097 -65355.9517 309.6352 64.9046 85.1020 460100.5514 -13.1051 -13.0271 PRESSURE: 531700 -402.68 -23.0829 388.844 -23.0829 -42.7421 -93.8521 388.844 -93.8521 -289.071 GPRESSURE: 531700 -292.826 -222.652 454.086 119.405 -102.614 -23.8983 368.72 -68.9047 -207.172 PRESSAVG: 531700 76.8174 -28.3037 3.23105 -28.3037 131.151 -64.985 3.23105 -64.985 6.60489 GPRESSAVG: 531700 77.416 -38.2711 8.45114 -33.8193 130.774 -61.7536 13.2956 -59.7419 10.8135 ENERGY: 531700 2915.5014 12370.1869 6551.2398 256.1267 -120903.1910 1460.8763 0.0000 0.0000 31816.1457 -65533.1142 309.8209 -65310.4120 -65319.3281 309.1376 -244.8309 -200.8709 460394.9294 71.5244 73.0011 PRESSURE: 531750 35.3407 83.3113 157.988 83.3113 -131.022 -165.62 157.988 -165.62 -109.544 GPRESSURE: 531750 24.0104 14.7034 165.445 159.403 -47.9395 -178.678 117.931 -249.697 -159.861 PRESSAVG: 531750 93.0275 -30.6026 120.256 -30.6026 -95.0648 -104.459 120.256 -104.459 58.9721 GPRESSAVG: 531750 85.9376 -24.8248 138.335 -26.8567 -90.6315 -104.197 107.695 -107.935 55.2285 ENERGY: 531750 2891.8254 12465.5952 6543.6829 257.5852 -120769.0809 1426.7437 0.0000 0.0000 31901.1470 -65282.5015 310.6486 -65062.2601 -65062.0275 309.3372 -68.4087 -61.2635 460382.0258 18.9783 16.8449 PRESSURE: 531800 -380.925 66.9321 -2.63205 66.9321 147.647 332.031 -2.63205 332.031 488.056 GPRESSURE: 531800 -307.333 48.764 -19.7674 133.315 85.0863 247.009 -45.4815 198.582 531.773 PRESSAVG: 531800 14.4666 85.1154 22.5864 85.1154 28.7424 68.9668 22.5864 68.9668 -19.6579 GPRESSAVG: 531800 15.353 85.5156 13.9715 88.8495 33.748 66.6188 20.5911 61.6915 -19.5818 ENERGY: 531800 2834.6183 12363.7109 6543.4252 255.6592 -120860.3016 1691.3734 0.0000 0.0000 31805.1991 -65366.3155 309.7143 -65143.3952 -65149.4165 310.4741 84.9256 103.1752 459992.0532 7.8503 9.8397 PRESSURE: 531850 -292.902 137.115 47.7178 137.115 -354.632 -47.3611 47.7178 -47.3611 -6.13888 GPRESSURE: 531850 -200.931 185.508 190.334 86.6068 -424.395 117.127 -8.46871 -0.381945 41.7283 PRESSAVG: 531850 39.302 -79.321 73.199 -79.321 -18.0361 111.552 73.199 111.552 45.2439 GPRESSAVG: 531850 41.6996 -78.0996 79.4626 -84.7205 -27.1403 115.28 86.9484 118.049 49.6069 ENERGY: 531850 2881.0632 12415.9609 6563.4070 259.5153 -120983.0809 1527.5763 0.0000 0.0000 31977.7379 -65357.8203 311.3944 -65141.7869 -65121.8015 310.5852 -217.8908 -194.5327 460286.1545 22.1699 21.3887 PRESSURE: 531900 -259.349 -306.501 21.8623 -306.501 130.607 -249.332 21.8623 -249.332 541.614 GPRESSURE: 531900 -168.813 -428.203 -48.8293 -114.465 115.893 -255.586 1.52231 -285.598 509.494 PRESSAVG: 531900 -138.114 -21.7362 -69.2186 -21.7362 -10.9677 -14.2562 -69.2186 -14.2562 12.9994 GPRESSAVG: 531900 -133.394 -33.0928 -76.0608 -8.85352 -10.4458 -27.4719 -79.0471 -7.41629 6.99499 ENERGY: 531900 2842.8057 12325.8965 6617.9629 242.7485 -120707.5155 1494.7633 0.0000 0.0000 31870.3765 -65312.9622 310.3490 -65089.1927 -65102.2370 309.8938 137.6239 152.1916 460148.9087 -45.3608 -45.6148 PRESSURE: 531950 -59.0331 -115.099 -12.2267 -115.099 -153.972 -182.844 -12.2267 -182.844 204.259 GPRESSURE: 531950 -26.7538 -54.3885 -128.794 -109.919 -40.2575 -148.092 -78.0198 -259.409 138.898 PRESSAVG: 531950 64.8063 -213.972 26.8598 -213.972 -62.4691 -40.2283 26.8598 -40.2283 -30.2954 GPRESSAVG: 531950 62.9272 -218.384 29.1107 -216.325 -58.82 -33.4914 34.0562 -47.6552 -33.0659 ENERGY: 531950 2841.4382 12542.5010 6593.8646 247.2767 -120772.0137 1574.7997 0.0000 0.0000 31703.8943 -65268.2392 308.7278 -65043.7417 -65058.8475 309.2484 -2.9157 23.9624 461188.4333 -9.3194 -9.6529 WRITING COORDINATES TO DCD FILE AT STEP 532000 WRITING COORDINATES TO RESTART FILE AT STEP 532000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 532000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 532000 68.7517 -66.41 -85.3772 -66.41 355.668 -187.739 -85.3772 -187.739 -3.67562 GPRESSURE: 532000 -24.9815 -85.0649 -131.271 -84.7141 514.267 -13.0236 -100.803 -192.86 29.4476 PRESSAVG: 532000 44.2975 63.9627 13.8006 63.9627 24.3476 -37.4249 13.8006 -37.4249 -80.1732 GPRESSAVG: 532000 50.4444 67.0296 11.8072 62.5936 18.2189 -49.3531 12.1034 -28.1842 -81.0081 TIMING: 532000 CPU: 847.993, 0.0282973/step Wall: 847.993, 0.0282973/step, 1.72928 hours remaining, 81644 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: 532000 2850.9837 12481.0249 6620.2967 293.4339 -120942.4524 1595.3099 0.0000 0.0000 32069.6596 -65031.7438 312.2895 -64808.7861 -64814.9798 310.7734 140.2481 172.9112 460446.7320 -3.8427 -4.1150 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 532000 PRESSURE: 532050 4.49602 -145.875 200.837 -145.875 317.634 -404.622 200.837 -404.622 -304.812 GPRESSURE: 532050 14.049 -65.3855 240.446 -93.9164 406.515 -344.908 165.447 -424.432 -279.058 PRESSAVG: 532050 -15.7946 -48.1495 -94.5874 -48.1495 64.5478 -64.2837 -94.5874 -64.2837 -51.7701 GPRESSAVG: 532050 -14.155 -38.733 -100.747 -43.5731 58.7799 -51.4765 -92.6522 -76.3372 -46.4285 ENERGY: 532050 2840.1216 12540.0672 6584.3899 274.7261 -120658.5107 1478.4245 0.0000 0.0000 31780.5576 -65160.2239 309.4743 -64941.9891 -64923.6435 310.1053 5.7729 47.1687 461906.8339 -1.0056 -0.6012 PRESSURE: 532100 -151.044 -86.8469 70.1251 -86.8469 -155.892 -73.0515 70.1251 -73.0515 145.973 GPRESSURE: 532100 -122.72 -97.6565 74.5251 -124.688 -113.77 -28.9259 -76.2219 -257.858 157.166 PRESSAVG: 532100 -84.3617 19.474 51.5354 19.474 53.8794 -52.3726 51.5354 -52.3726 -54.8576 GPRESSAVG: 532100 -81.5616 19.5941 55.4895 16.4222 51.736 -64.9876 37.0431 -46.84 -51.8724 ENERGY: 532100 2880.6068 12471.5289 6566.7577 269.1854 -120742.1788 1496.8141 0.0000 0.0000 31860.8130 -65196.4728 310.2558 -64972.5039 -64974.0031 310.0611 -53.6545 -26.4415 461860.7654 -28.4466 -27.2326 PRESSURE: 532150 35.0577 53.0509 -174.012 53.0509 -288.26 -145.446 -174.012 -145.446 48.831 GPRESSURE: 532150 -76.6961 185.849 -290.644 91.4427 -187.114 -44.1111 -62.8844 -129.777 131.527 PRESSAVG: 532150 -13.1709 -46.7177 35.0541 -46.7177 -10.4811 -142.217 35.0541 -142.217 -61.748 GPRESSAVG: 532150 -18.5929 -54.7247 24.5301 -35.464 -5.65277 -138.739 45.3698 -154.999 -63.5698 ENERGY: 532150 2865.4961 12411.8389 6559.7313 290.9772 -120689.7538 1535.1882 0.0000 0.0000 31850.6579 -65175.8640 310.1569 -64951.9072 -64956.3657 309.7769 -68.1238 -44.0943 461094.8832 -28.4667 -29.2718 PRESSURE: 532200 -337.12 120.882 156.974 120.882 -222.029 -124.829 156.974 -124.829 213.144 GPRESSURE: 532200 -205.021 -10.1798 224.334 -2.54932 -139.655 -122.485 122.844 5.08422 110.363 PRESSAVG: 532200 -12.9072 13.2951 57.4481 13.2951 -122.731 -134.131 57.4481 -134.131 34.2845 GPRESSAVG: 532200 -9.54271 24.0005 73.469 12.0416 -121.318 -141.908 49.3625 -116.059 38.034 ENERGY: 532200 2879.4333 12438.3465 6587.1603 258.5036 -120904.9498 1582.5116 0.0000 0.0000 31812.3911 -65346.6034 309.7843 -65123.6469 -65122.0098 310.7725 -115.3352 -78.1044 462028.1814 -33.7846 -30.9421 PRESSURE: 532250 -12.2883 -197.812 -171.186 -197.812 215.901 -209.426 -171.186 -209.426 -74.2845 GPRESSURE: 532250 -2.58468 -152.903 -189.324 -314.435 240.562 -193.669 -97.3172 -231.061 -13.8598 PRESSAVG: 532250 40.7317 -74.7194 26.5812 -74.7194 77.6701 -98.3166 26.5812 -98.3166 0.728463 GPRESSAVG: 532250 47.6414 -81.3401 15.0296 -86.4645 67.674 -98.2505 29.9553 -114.963 4.76093 ENERGY: 532250 2926.1131 12429.9544 6496.2299 239.4000 -121052.2446 1679.7269 0.0000 0.0000 31896.3957 -65384.4246 310.6023 -65162.9894 -65159.2058 310.1813 43.1095 74.7059 461471.1904 39.7101 40.0255 PRESSURE: 532300 -182.691 -133.643 54.0771 -133.643 -522.61 -74.284 54.0771 -74.284 -99.7242 GPRESSURE: 532300 -101.631 -67.1797 160.815 82.2683 -480.662 -129.6 -71.3962 21.2888 -125.931 PRESSAVG: 532300 10.6437 -47.8029 -49.9934 -47.8029 -13.0279 -73.859 -49.9934 -73.859 -64.5054 GPRESSAVG: 532300 6.55739 -42.22 -44.0876 -27.783 -1.27473 -78.3081 -50.6672 -61.223 -69.6552 ENERGY: 532300 2950.3092 12414.5393 6531.2868 260.2528 -120946.1266 1680.7187 0.0000 0.0000 31810.8437 -65298.1761 309.7692 -65077.1797 -65071.9912 309.6133 -268.3416 -236.0747 461900.5479 -22.2965 -21.4575 PRESSURE: 532350 -123.041 126.695 51.929 126.695 -25.0022 196.5 51.929 196.5 200.656 GPRESSURE: 532350 -53.3816 107.844 54.8123 241.488 -47.4203 213.364 97.4701 261.823 234.87 PRESSAVG: 532350 -14.7144 113.977 14.3454 113.977 -57.1115 0.276527 14.3454 0.276527 6.05277 GPRESSAVG: 532350 -5.76067 112.546 19.8189 109.083 -67.46 8.68454 8.64523 -3.16216 11.6345 ENERGY: 532350 2846.0902 12437.1268 6608.2244 259.8149 -121111.5754 1764.9499 0.0000 0.0000 31920.5870 -65274.7822 310.8379 -65052.1797 -65052.5707 310.6775 17.5378 44.6894 461591.3697 -21.9244 -20.5287 PRESSURE: 532400 -22.5943 -170.516 -69.2955 -170.516 -44.0417 -444.538 -69.2955 -444.538 39.6814 GPRESSURE: 532400 20.1695 -91.399 1.6151 -72.1981 37.7879 -318.265 -55.2677 -501.043 -0.57915 PRESSAVG: 532400 -21.391 25.5118 64.5062 25.5118 -99.049 -3.42091 64.5062 -3.42091 -39.9661 GPRESSAVG: 532400 -22.2595 19.4069 66.519 28.5044 -93.6177 -8.53299 67.6797 6.90205 -42.9576 ENERGY: 532400 2881.8921 12259.5514 6585.8631 251.3468 -120874.8727 1611.8117 0.0000 0.0000 31866.4695 -65417.9381 310.3109 -65190.6520 -65210.7091 310.7987 -8.9849 19.1261 461427.0907 -53.4687 -52.9449 PRESSURE: 532450 -298.267 13.4786 384.015 13.4786 -421.667 30.1898 384.015 30.1898 219.448 GPRESSURE: 532450 -191.871 47.329 311.263 38.1626 -388.123 34.5493 442.853 -38.0529 182.496 PRESSAVG: 532450 -13.7507 -94.2637 -6.01199 -94.2637 -28.2457 -106.113 -6.01199 -106.113 -24.4682 GPRESSAVG: 532450 -9.56626 -92.1398 -14.3067 -89.6534 -27.8367 -103.381 -5.10764 -111.749 -19.8131 ENERGY: 532450 2920.3482 12412.1283 6575.0743 257.9055 -120774.2326 1399.7504 0.0000 0.0000 31700.6266 -65508.3993 308.6960 -65283.2723 -65296.6172 309.6694 -166.8288 -132.4990 460450.5873 -22.1549 -19.0720 PRESSURE: 532500 125.077 -186.243 39.4614 -186.243 369.4 171.193 39.4614 171.193 -24.7596 GPRESSURE: 532500 89.2594 -195.416 10.303 -83.2265 291.58 40.2417 -12.5707 166.772 151.326 PRESSAVG: 532500 64.6047 41.3486 120.935 41.3486 -40.9636 -14.8853 120.935 -14.8853 26.7654 GPRESSAVG: 532500 62.2767 38.8654 121.195 23.1064 -46.0859 -11.9091 115.431 -17.2307 35.4444 TIMING: 532500 CPU: 862.011, 0.0280359/step Wall: 862.011, 0.0280359/step, 1.70941 hours remaining, 81512 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: 532500 2867.3786 12460.5403 6530.9025 252.8684 -120918.9420 1413.8257 0.0000 0.0000 31786.0861 -65607.3403 309.5281 -65388.3489 -65381.2973 309.3879 156.5724 177.3884 459653.9015 16.8022 17.2118 PRESSURE: 532550 23.534 -34.3759 311.672 -34.3759 667.053 379.976 311.672 379.976 191.218 GPRESSURE: 532550 96.5614 -21.798 116.801 19.2328 710.373 312.202 201.061 337.674 126.827 PRESSAVG: 532550 -67.8215 -61.0558 8.03363 -61.0558 80.835 48.9395 8.03363 48.9395 -1.41928 GPRESSAVG: 532550 -67.6676 -69.3586 5.0499 -51.4455 83.1587 43.2452 6.51698 44.2538 -8.35936 ENERGY: 532550 2874.9797 12347.3408 6590.0574 234.1962 -120777.3842 1325.6279 0.0000 0.0000 31784.1270 -65621.0551 309.5091 -65400.5250 -65398.2597 309.0739 293.9349 311.2536 460174.3760 3.8647 2.3772 PRESSURE: 532600 -80.5545 -96.2422 482.885 -96.2422 251.802 -13.6638 482.885 -13.6638 -105.474 GPRESSURE: 532600 14.0863 -109.886 406.818 14.0291 289.231 -66.8962 496.166 36.3855 -147.143 PRESSAVG: 532600 -9.0064 15.7929 111.74 15.7929 -7.40065 77.4245 111.74 77.4245 35.1886 GPRESSAVG: 532600 -5.47138 19.6487 110.3 10.2561 -8.44521 69.0315 112.703 70.4858 35.8885 ENERGY: 532600 2800.1563 12435.3452 6592.9640 258.8135 -121275.4245 1684.5878 0.0000 0.0000 31940.6504 -65562.9073 311.0333 -65341.8479 -65343.6563 308.8727 21.9243 52.0581 459928.7476 6.2605 7.3240 PRESSURE: 532650 -45.2877 206.491 -33.1519 206.491 -5.33626 343.696 -33.1519 343.696 -356.234 GPRESSURE: 532650 49.0196 40.6354 15.2175 147.541 -107.168 503.659 -8.17384 387.665 -355.588 PRESSAVG: 532650 18.0737 43.9219 72.8029 43.9219 43.9132 143.557 72.8029 143.557 110.514 GPRESSAVG: 532650 11.5509 42.0996 75.4679 48.9293 52.1421 144.182 74.7283 152.953 102.434 ENERGY: 532650 2821.6839 12456.1782 6610.8673 263.8774 -121033.5435 1459.1187 0.0000 0.0000 31808.6923 -65613.1257 309.7483 -65390.5696 -65392.5101 309.4240 -135.6194 -137.9124 461314.3599 57.5002 55.3756 PRESSURE: 532700 -139.76 -159.813 -180.033 -159.813 -533.246 -51.8582 -180.033 -51.8582 131.131 GPRESSURE: 532700 -207.365 -113.871 -108.276 -17.6672 -394.403 -85.6425 -247.687 -16.0714 185.226 PRESSAVG: 532700 -35.309 53.4943 18.2026 53.4943 -151.44 35.2749 18.2026 35.2749 -52.5251 GPRESSAVG: 532700 -34.0446 50.108 23.2531 56.7384 -156.646 35.443 19.9072 40.1028 -50.1668 ENERGY: 532700 2858.8333 12483.9490 6520.0336 267.4208 -120713.8001 1217.1093 0.0000 0.0000 31708.9918 -65657.4623 308.7774 -65436.9999 -65434.7619 309.0251 -180.6248 -138.8475 461410.0007 -79.7581 -80.2859 PRESSURE: 532750 -687.075 -201.405 144.341 -201.405 -292.147 112.047 144.341 112.047 -20.3205 GPRESSURE: 532750 -647.146 -195.116 111.035 -102.165 -217.644 126.316 87.6471 81.2692 -86.0371 PRESSAVG: 532750 62.3745 -61.9956 57.4673 -61.9956 15.9271 -36.9738 57.4673 -36.9738 51.59 GPRESSAVG: 532750 60.8059 -57.2204 44.8161 -70.7193 23.4422 -39.3845 46.109 -35.8304 52.8137 ENERGY: 532750 2933.9039 12386.2641 6509.6663 259.4062 -120939.8901 1423.1680 0.0000 0.0000 31790.0416 -65637.4401 309.5667 -65419.4115 -65408.0052 309.1193 -333.1808 -316.9422 461187.9716 43.2972 45.6873 PRESSURE: 532800 297.536 203.843 237.5 203.843 317.215 193.484 237.5 193.484 63.0786 GPRESSURE: 532800 327.41 200.755 285.701 24.6011 318.474 154.932 211.235 193.935 115.765 PRESSAVG: 532800 -121.172 -11.198 33.4105 -11.198 63.8025 72.7952 33.4105 72.7952 17.7232 GPRESSAVG: 532800 -121.834 -5.75352 33.034 -6.2928 60.3748 81.6064 44.9413 59.7421 17.396 ENERGY: 532800 2852.4616 12517.2370 6551.0781 259.5663 -120786.8997 1427.4837 0.0000 0.0000 31460.5246 -65718.5485 306.3579 -65496.0140 -65503.1627 308.1845 225.9431 253.8829 460242.3512 -13.2154 -14.6878 PRESSURE: 532850 92.4611 35.04 104.595 35.04 157.468 208.416 104.595 208.416 244.9 GPRESSURE: 532850 55.1994 82.3322 158.719 104.074 220.862 121.149 0.993888 184.193 258.286 PRESSAVG: 532850 -36.568 9.80297 43.7992 9.80297 3.63336 90.0602 43.7992 90.0602 -28.1929 GPRESSAVG: 532850 -35.1114 -2.66261 57.4859 7.65262 -3.79802 92.1042 41.5005 90.4757 -19.661 ENERGY: 532850 2873.1238 12386.3762 6541.5225 246.1275 -120790.8396 1545.6055 0.0000 0.0000 31686.5367 -65511.5474 308.5588 -65287.4906 -65299.1754 308.6344 164.9431 178.1157 460277.9271 -20.3758 -19.5235 PRESSURE: 532900 41.8137 263.555 -47.1643 263.555 50.3898 -238.684 -47.1643 -238.684 -122.349 GPRESSURE: 532900 194.216 335.044 -210.804 240.99 -11.7929 -294.996 -138.519 -195.429 -163.376 PRESSAVG: 532900 -16.6726 71.9324 -12.2414 71.9324 39.9138 3.20047 -12.2414 3.20047 -29.6373 GPRESSAVG: 532900 -12.9444 77.8724 -30.0983 78.4635 40.2128 -1.99771 -9.61289 0.883402 -32.4533 ENERGY: 532900 3002.3276 12573.9585 6521.3457 255.2568 -120903.5986 1490.4286 0.0000 0.0000 31651.4081 -65408.8732 308.2167 -65183.6059 -65195.5292 309.1717 -10.0486 6.3491 459808.0597 -2.1321 -1.7283 PRESSURE: 532950 -48.6926 327.733 -64.1481 327.733 -277.65 -156.468 -64.1481 -156.468 -257.382 GPRESSURE: 532950 67.3122 243.349 -26.3637 353.378 -217.144 -53.1466 -152.568 -87.6805 -333.954 PRESSAVG: 532950 61.9397 76.5701 0.00238684 76.5701 -3.5908 -87.0765 0.00238684 -87.0765 -31.3172 GPRESSAVG: 532950 65.4092 71.8458 8.02303 76.4436 -13.5899 -89.9864 2.13148 -73.4909 -19.6147 ENERGY: 532950 2873.8940 12448.6779 6492.0192 269.2749 -120691.1367 1182.9070 0.0000 0.0000 31958.9704 -65465.3932 311.2117 -65241.3561 -65247.8770 310.0963 -194.5751 -161.2619 461023.1402 9.0105 10.7349 WRITING COORDINATES TO DCD FILE AT STEP 533000 WRITING COORDINATES TO RESTART FILE AT STEP 533000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 533000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 533000 -150.285 101.775 282.61 101.775 -191.082 -33.5804 282.61 -33.5804 -319.865 GPRESSURE: 533000 -127.798 72.5034 201.144 91.4668 -144.841 83.5254 382.093 -62.4034 -270.522 PRESSAVG: 533000 7.07512 -8.07348 183.805 -8.07348 -41.8682 127.13 183.805 127.13 -88.0356 GPRESSAVG: 533000 -0.701827 -7.21765 175.206 -11.6995 -32.5753 135.258 184.395 111.763 -93.2277 TIMING: 533000 CPU: 876.078, 0.0281334/step Wall: 876.078, 0.0281334/step, 1.71145 hours remaining, 81653 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: 533000 2877.3165 12522.2590 6508.4137 279.5461 -120556.2922 1318.6991 0.0000 0.0000 31707.3304 -65342.7274 308.7612 -65120.4964 -65121.6069 310.0032 -220.4109 -181.0538 461843.7904 -40.9429 -42.1683 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 533000 PRESSURE: 533050 378.878 59.1875 71.0123 59.1875 -47.5869 119.198 71.0123 119.198 98.4105 GPRESSURE: 533050 267.501 64.0218 -78.3137 116.899 38.749 162.426 135.463 104.473 193.384 PRESSAVG: 533050 83.4869 9.36471 -53.5066 9.36471 32.2167 62.159 -53.5066 62.159 70.5584 GPRESSAVG: 533050 74.517 10.6473 -57.9869 13.1892 32.6076 56.2307 -46.1949 65.6351 73.9988 ENERGY: 533050 2901.9046 12410.8091 6521.7899 234.6603 -120793.0179 1506.2729 0.0000 0.0000 31845.8203 -65371.7608 310.1098 -65144.1376 -65163.4690 310.9240 143.2339 166.5444 460990.1451 62.0873 60.3744 PRESSURE: 533100 -173.973 -527.879 7.86961 -527.879 464.532 27.8096 7.86961 27.8096 303.605 GPRESSURE: 533100 -104.904 -499.984 -10.1471 -374.52 436.859 -54.3414 -74.3295 58.8786 309.436 PRESSAVG: 533100 65.2192 -53.5213 -73.3816 -53.5213 16.9537 -28.5085 -73.3816 -28.5085 60.9712 GPRESSAVG: 533100 68.0362 -52.2337 -68.9296 -54.0231 11.3512 -24.7179 -78.3861 -10.1664 63.3013 ENERGY: 533100 2906.5666 12422.3970 6539.6031 239.4240 -120864.9464 1504.4561 0.0000 0.0000 32004.7491 -65247.7505 311.6575 -65028.5797 -65017.6296 310.6963 198.0549 213.7971 460884.8770 47.7147 47.5629 PRESSURE: 533150 -552.626 -137.388 89.3414 -137.388 -57.6139 71.6033 89.3414 71.6033 -176.027 GPRESSURE: 533150 -529.817 -82.5883 118.729 -98.147 -52.2541 30.8536 -9.16134 -35.9704 -177.502 PRESSAVG: 533150 2.99742 -93.7439 43.5009 -93.7439 -25.4922 -22.2084 43.5009 -22.2084 0.363848 GPRESSAVG: 533150 4.07705 -85.7075 57.8822 -105.828 -29.8828 -30.6888 41.3175 -38.8139 2.20935 ENERGY: 533150 2994.6889 12403.0807 6560.9429 277.4552 -120673.3249 1461.7465 0.0000 0.0000 31731.7036 -65243.7070 308.9986 -65023.2049 -65014.3525 311.1200 -262.0890 -253.1910 460490.3928 -7.3770 -7.8655 PRESSURE: 533200 -30.674 -337.161 -6.42773 -337.161 -147.362 -107.466 -6.42773 -107.466 240.382 GPRESSURE: 533200 -110.518 -127.036 169.264 -409.828 68.3816 20.281 -76.148 -59.0507 195.624 PRESSAVG: 533200 112.091 -66.7119 41.6047 -66.7119 -7.40225 -102.859 41.6047 -102.859 18.8717 GPRESSAVG: 533200 99.6327 -72.4584 44.8103 -54.5098 2.80621 -95.6179 44.9266 -95.8508 15.9862 ENERGY: 533200 2877.5752 12486.7277 6463.2514 250.4532 -120440.3140 1253.8345 0.0000 0.0000 31801.9237 -65306.5483 309.6824 -65082.1264 -65090.2209 310.2487 20.7820 51.1624 460669.3113 41.1869 39.4751 PRESSURE: 533250 -271.818 -103.442 132.091 -103.442 68.5516 67.63 132.091 67.63 -234.306 GPRESSURE: 533250 -266.11 -73.38 -26.2585 -54.3972 20.257 161.935 197.915 -52.6337 -98.4972 PRESSAVG: 533250 -82.9169 -13.8313 -8.73062 -13.8313 -25.6709 -59.0769 -8.73062 -59.0769 -4.16028 GPRESSAVG: 533250 -83.4963 -8.93586 -22.2554 -16.8714 -22.3932 -65.6059 1.03298 -54.3083 -5.04275 ENERGY: 533250 2895.0260 12459.7822 6534.1591 255.4163 -120729.7190 1478.8218 0.0000 0.0000 31843.2574 -65263.2564 310.0849 -65041.2231 -65041.4041 309.5247 -145.8575 -114.7835 460346.5403 -37.5827 -36.9774 PRESSURE: 533300 163.959 -119.209 76.9565 -119.209 -329.265 -120.761 76.9565 -120.761 -85.5122 GPRESSURE: 533300 164.607 -17.901 110.94 -128.357 -283.434 -113.797 181.599 -61.144 -65.0627 PRESSAVG: 533300 40.6116 23.6746 28.1941 23.6746 72.7816 39.3438 28.1941 39.3438 51.6158 GPRESSAVG: 533300 50.6905 23.971 27.6129 31.2139 71.3629 35.3164 23.3015 35.9525 48.4663 ENERGY: 533300 2928.5487 12450.2104 6511.1330 257.7371 -120537.5647 1246.7479 0.0000 0.0000 31813.3706 -65329.8170 309.7938 -65105.8077 -65115.4438 310.9420 -83.6060 -61.2965 459961.4120 55.0030 56.8399 PRESSURE: 533350 253.93 155.258 114.989 155.258 -4.19631 249.609 114.989 249.609 381.194 GPRESSURE: 533350 287.026 122.945 92.9017 -56.2221 143.438 274.629 49.347 165.773 351.338 PRESSAVG: 533350 -43.9521 -7.18187 -25.122 -7.18187 31.7139 109.458 -25.122 109.458 -42.5743 GPRESSAVG: 533350 -46.6806 -14.6613 -35.5482 -10.8483 33.4457 126.974 -27.1414 106.593 -46.8179 ENERGY: 533350 2889.7781 12423.2620 6517.3071 233.2432 -120949.4621 1516.2494 0.0000 0.0000 32003.2355 -65366.3868 311.6427 -65146.8543 -65141.7079 310.4216 210.3093 260.6008 459111.7653 -18.2708 -20.0176 PRESSURE: 533400 -482.609 176.295 0.519739 176.295 -171.038 139.148 0.519739 139.148 27.9177 GPRESSURE: 533400 -464.563 273.629 52.3022 143.002 -71.7095 212.941 -106.519 298.794 -2.07658 PRESSAVG: 533400 -2.39155 67.3387 136.121 67.3387 63.9034 107.776 136.121 107.776 63.4622 GPRESSAVG: 533400 -10.3816 67.0488 146.574 61.8778 67.3537 104.154 129.945 102.661 59.8008 ENERGY: 533400 2804.1888 12340.6510 6503.8862 256.0708 -120871.1619 1503.7813 0.0000 0.0000 31992.3647 -65470.2192 311.5369 -65250.0384 -65246.2753 309.5613 -208.5762 -179.4496 460295.9172 41.6580 38.9243 PRESSURE: 533450 69.5006 69.6486 -259.47 69.6486 -161.479 172.02 -259.47 172.02 -315.688 GPRESSURE: 533450 166.971 -84.8511 -193.165 248.043 -199.012 25.9141 -237.215 124.096 -233.162 PRESSAVG: 533450 -56.657 -21.743 -10.4571 -21.743 29.2129 -16.1986 -10.4571 -16.1986 -20.0496 GPRESSAVG: 533450 -56.6093 -19.2986 -9.34428 -7.84683 20.0768 -20.9209 1.6947 -8.55656 -11.4576 ENERGY: 533450 2873.0534 12235.7302 6590.6938 264.2765 -120403.4125 1127.1039 0.0000 0.0000 31737.0725 -65575.4822 309.0509 -65354.3934 -65357.7047 308.4552 -135.8889 -88.4010 461107.0518 -15.8312 -15.9967 PRESSURE: 533500 17.245 165.975 15.6913 165.975 -177.963 -38.5503 15.6913 -38.5503 111.234 GPRESSURE: 533500 78.3101 121.534 -39.3358 30.3462 -61.8145 26.5601 -51.0054 -51.9867 1.46309 PRESSAVG: 533500 -43.8217 -69.0384 -19.5849 -69.0384 -16.629 -26.7528 -19.5849 -26.7528 -48.9439 GPRESSAVG: 533500 -42.8138 -76.0781 -19.6952 -73.9037 -5.97922 -28.4928 -19.0808 -30.8986 -56.7431 TIMING: 533500 CPU: 890.021, 0.0278859/step Wall: 890.021, 0.0278859/step, 1.69252 hours remaining, 81516 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: 533500 2792.6696 12326.1291 6486.9889 249.0203 -120658.1023 1335.9379 0.0000 0.0000 31882.0946 -65585.2619 310.4631 -65372.0614 -65342.9186 308.9802 -16.4949 5.9862 460657.3201 -36.4649 -35.1787 PRESSURE: 533550 -183.183 -277.108 -39.4122 -277.108 87.2696 106.482 -39.4122 106.482 -217.057 GPRESSURE: 533550 -251.936 -139.949 -77.0589 -296.056 75.6054 60.0095 -68.6343 75.9259 -33.8685 PRESSAVG: 533550 1.14879 -97.7318 -25.956 -97.7318 -20.2238 -2.19849 -25.956 -2.19849 45.4916 GPRESSAVG: 533550 6.09073 -94.5244 -28.8373 -91.0713 -24.7422 3.05886 -32.4137 -3.75161 46.4986 ENERGY: 533550 2882.1050 12386.4345 6500.7654 261.5978 -120933.9458 1528.0836 0.0000 0.0000 31836.1055 -65538.8540 310.0152 -65318.6072 -65318.4602 309.3064 -104.3236 -70.0664 459173.5093 8.8055 9.2823 PRESSURE: 533600 -234.342 -42.6831 -199.388 -42.6831 377.032 -3.86599 -199.388 -3.86599 -179.49 GPRESSURE: 533600 -91.9182 -32.6311 -225.569 45.2158 278.283 -45.452 -3.01808 0.0713817 -121.584 PRESSAVG: 533600 -21.8479 -5.64544 51.0816 -5.64544 -56.8803 -28.4236 51.0816 -28.4236 -14.3972 GPRESSAVG: 533600 -18.8163 -1.92112 37.8806 -10.383 -57.3472 -37.7342 54.3725 -24.5496 -15.0139 ENERGY: 533600 2902.6825 12287.1186 6503.7477 260.3050 -120790.0572 1259.9956 0.0000 0.0000 31905.6561 -65670.5519 310.6925 -65451.7180 -65441.5365 309.7245 -12.2666 21.5938 460281.8790 -31.0418 -30.3925 PRESSURE: 533650 -253.846 -82.1217 72.8232 -82.1217 194.375 -256.191 72.8232 -256.191 87.0431 GPRESSURE: 533650 -265.899 14.7888 96.8688 -104.361 229.508 -125.005 -67.5889 -77.5897 60.897 PRESSAVG: 533650 -54.1044 -11.5849 -78.6167 -11.5849 5.19049 -134.52 -78.6167 -134.52 18.3169 GPRESSAVG: 533650 -57.731 -8.4825 -67.7734 -13.5043 4.76726 -138.374 -78.4037 -126.21 17.1368 ENERGY: 533650 2857.2684 12317.2180 6500.7958 269.2645 -120889.3864 1405.5129 0.0000 0.0000 31979.9780 -65559.3488 311.4162 -65339.8416 -65335.6910 309.5296 9.1906 8.1686 459815.5131 -10.1990 -11.9423 PRESSURE: 533700 168.958 -4.66512 -31.2914 -4.66512 265.481 268.594 -31.2914 268.594 427.669 GPRESSURE: 533700 190.78 -150.063 10.6147 64.8023 319.256 213.554 -192.117 296.182 428.235 PRESSAVG: 533700 98.2565 -50.4543 104.791 -50.4543 21.1398 -89.2594 104.791 -89.2594 -9.17819 GPRESSAVG: 533700 102.659 -54.3683 109.216 -50.2612 16.3852 -91.9116 92.1883 -93.2481 -9.88611 ENERGY: 533700 2929.1785 12390.1247 6497.4461 247.8176 -120908.1273 1486.9909 0.0000 0.0000 31833.4303 -65523.1392 309.9892 -65301.9685 -65305.5112 310.2428 287.3692 312.7569 459514.7215 36.7394 36.3859 PRESSURE: 533750 -505.738 -138.01 70.3586 -138.01 -241.271 -231.027 70.3586 -231.027 9.96877 GPRESSURE: 533750 -459.381 -270.349 -26.5732 -171.561 -178.316 -331.45 -10.2175 -231.128 -32.5267 PRESSAVG: 533750 -12.5526 -21.1013 40.0168 -21.1013 68.3576 -64.6041 40.0168 -64.6041 14.1509 GPRESSAVG: 533750 -14.6275 -19.6883 35.4325 -27.35 73.9493 -60.989 48.3213 -57.2211 7.14269 ENERGY: 533750 2885.4180 12426.0041 6526.4579 266.3947 -120718.3250 1263.4005 0.0000 0.0000 31782.3373 -65568.3125 309.4916 -65345.1170 -65356.5480 309.8622 -245.6801 -223.4079 460000.3578 23.3186 22.1548 PRESSURE: 533800 -80.4614 262.538 -81.8858 262.538 -370.571 0.315058 -81.8858 0.315058 -318.969 GPRESSURE: 533800 -41.3761 258.486 -98.9921 295.795 -321.6 -105.597 -55.0758 -221.791 -319.803 PRESSAVG: 533800 11.3649 -39.3606 85.6245 -39.3606 38.2209 -114.152 85.6245 -114.152 -134.716 GPRESSAVG: 533800 20.086 -33.228 88.1638 -36.9441 31.7726 -119.882 89.3718 -134.503 -133.162 ENERGY: 533800 2913.6187 12308.7102 6490.4429 253.6870 -120977.9324 1614.9035 0.0000 0.0000 31835.3982 -65561.1719 310.0083 -65345.7846 -65327.6922 309.2251 -256.6669 -227.5931 459954.4719 -28.3766 -27.1011 PRESSURE: 533850 497.456 -12.441 -214.021 -12.441 331.117 -105.85 -214.021 -105.85 -491.346 GPRESSURE: 533850 473.666 -1.71269 -81.2511 141.948 391.25 -228.831 -142.931 -116.423 -431.473 PRESSAVG: 533850 -25.835 -0.591806 119.776 -0.591806 -53.5915 -3.85201 119.776 -3.85201 -36.414 GPRESSAVG: 533850 -29.4474 5.93785 110.282 1.59366 -48.139 -6.28919 131.045 11.5029 -35.1722 ENERGY: 533850 2820.6734 12578.4119 6439.7798 246.4069 -120733.5432 1404.5528 0.0000 0.0000 31715.3158 -65528.4026 308.8390 -65307.9357 -65310.0928 308.8254 112.4090 144.4810 460540.2157 -38.6135 -37.5862 PRESSURE: 533900 301.116 -123.231 206.886 -123.231 -382.449 -152.245 206.886 -152.245 -386.976 GPRESSURE: 533900 224.144 -203.24 315.467 -165.181 -283.228 -31.4115 147.734 -306.594 -313.531 PRESSAVG: 533900 80.3107 -117.853 16.4558 -117.853 109.302 -96.6778 16.4558 -96.6778 48.0386 GPRESSAVG: 533900 79.2499 -130.801 23.5694 -119.521 113.013 -87.5587 5.16407 -96.7046 49.8252 ENERGY: 533900 2804.6213 12415.1454 6546.0789 255.5665 -120550.7647 1293.5590 0.0000 0.0000 31777.8366 -65457.9570 309.4478 -65239.0471 -65235.0249 309.6137 -156.1032 -124.2050 460936.6049 79.2171 80.6960 PRESSURE: 533950 -37.5009 167.986 -3.16335 167.986 149.948 -88.4299 -3.16335 -88.4299 -337.322 GPRESSURE: 533950 87.2326 245.99 12.2549 94.8295 98.8621 -131.265 125.841 -137.83 -345.09 PRESSAVG: 533950 -1.02921 -14.5013 -41.6099 -14.5013 -94.4264 9.92249 -41.6099 9.92249 -31.9002 GPRESSAVG: 533950 5.31731 -3.8931 -45.4845 -19.8242 -102.306 8.67939 -43.1716 13.9254 -28.9327 ENERGY: 533950 2902.3581 12331.3758 6520.0090 275.2704 -120481.8981 1383.0818 0.0000 0.0000 31697.5887 -65372.2142 308.6664 -65153.5996 -65147.7223 308.9644 -74.9583 -52.9984 460228.9215 -42.4519 -41.9739 WRITING COORDINATES TO DCD FILE AT STEP 534000 WRITING COORDINATES TO RESTART FILE AT STEP 534000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 534000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 534000 235.562 -0.998789 313.284 -0.998789 -134.31 -36.9867 313.284 -36.9867 632.365 GPRESSURE: 534000 279.014 -170.145 310.762 87.7943 -21.7405 -64.505 347.187 106.436 497.847 PRESSAVG: 534000 147.907 -20.8013 -82.1349 -20.8013 28.9949 1.72775 -82.1349 1.72775 7.46282 GPRESSAVG: 534000 146.41 -27.793 -83.7064 -10.9204 34.8014 -4.10455 -73.2577 -1.89717 -1.39868 TIMING: 534000 CPU: 904.028, 0.0280156/step Wall: 904.028, 0.0280156/step, 1.6965 hours remaining, 81649 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: 534000 2885.1508 12463.5982 6593.8860 259.9058 -120608.1206 1358.9186 0.0000 0.0000 31758.5789 -65288.0823 309.2603 -65069.2911 -65063.3350 309.9071 244.5390 251.7066 459579.9232 61.4548 59.9375 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 534000 PRESSURE: 534050 -383.045 63.7413 140.35 63.7413 -64.0898 253.718 140.35 253.718 -302.618 GPRESSURE: 534050 -349.53 183.164 183.906 -6.28619 -12.9381 236.24 52.7458 266.371 -317.647 PRESSAVG: 534050 4.02584 -50.9867 168.776 -50.9867 96.6175 55.7973 168.776 55.7973 -71.6084 GPRESSAVG: 534050 2.52795 -54.7881 167.018 -45.4227 94.6263 59.2702 172.077 57.5236 -60.7912 ENERGY: 534050 2805.0936 12324.9728 6499.3859 282.9139 -120506.2757 1296.2702 0.0000 0.0000 31932.6494 -65364.9899 310.9554 -65143.1807 -65146.9782 310.5880 -249.9177 -226.7050 459799.6786 9.6783 12.1210 PRESSURE: 534100 -471.774 121.777 -231.34 121.777 -13.6866 -133.721 -231.34 -133.721 108.741 GPRESSURE: 534100 -397.963 -34.1867 -186.14 50.0324 -37.3748 29.5034 -283.999 -208.041 155.003 PRESSAVG: 534100 -81.6947 -94.9462 -48.4463 -94.9462 -71.8382 28.1537 -48.4463 28.1537 -47.8442 GPRESSAVG: 534100 -83.3719 -92.7334 -43.1946 -93.9914 -72.877 21.2542 -53.2118 28.3336 -40.4815 ENERGY: 534100 2889.8611 12569.1291 6530.9143 282.5792 -120815.9901 1514.2204 0.0000 0.0000 31687.5004 -65341.7856 308.5681 -65118.5703 -65126.8309 309.5938 -125.5731 -93.4450 461370.1988 -67.1257 -65.5768 PRESSURE: 534150 -84.8155 -151.788 267.571 -151.788 -15.3299 217.843 267.571 217.843 -347.863 GPRESSURE: 534150 -37.4792 -58.2173 210.235 -121.341 -111.771 173.453 287.771 217.858 -228.371 PRESSAVG: 534150 -54.6028 51.1669 41.1962 51.1669 91.034 -23.7469 41.1962 -23.7469 -160.252 GPRESSAVG: 534150 -48.4179 65.8975 25.7123 40.3149 94.0043 -11.9296 43.478 -30.3495 -160.998 ENERGY: 534150 2917.3841 12335.5518 6475.5529 265.2681 -120683.5357 1387.3119 0.0000 0.0000 32003.2257 -65299.2413 311.6426 -65080.9206 -65072.4690 309.8954 -149.3361 -125.8738 460240.0924 -41.2734 -38.4705 PRESSURE: 534200 128.917 -171.319 88.2402 -171.319 203.258 38.4516 88.2402 38.4516 -116.5 GPRESSURE: 534200 53.2157 -128.939 23.5681 -204.497 292.792 44.3784 175.25 66.5909 -36.8913 PRESSAVG: 534200 58.7668 -94.7179 16.3766 -94.7179 -42.1122 50.7785 16.3766 50.7785 78.8335 GPRESSAVG: 534200 60.2451 -95.3338 19.6362 -96.6203 -36.3565 52.0092 15.8352 57.8164 80.5043 ENERGY: 534200 2926.7924 12364.7882 6570.1595 265.2468 -120871.7745 1638.0078 0.0000 0.0000 31824.9959 -65281.7840 309.9070 -65064.6432 -65047.0363 311.5061 71.8916 103.0387 460207.0600 31.8294 34.7976 PRESSURE: 534250 -171.625 -109.679 -246.178 -109.679 -299.485 -282.228 -246.178 -282.228 358.978 GPRESSURE: 534250 -192.569 -282.238 -251.617 -47.5562 -286.2 -334.199 -205.952 -168.01 388.513 PRESSAVG: 534250 -93.2061 31.2466 -103.931 31.2466 1.38088 9.50242 -103.931 9.50242 -25.4927 GPRESSAVG: 534250 -100.558 19 -90.6494 45.8102 2.28372 3.04193 -96.7545 10.0258 -18.7979 ENERGY: 534250 2818.0274 12398.6180 6539.6155 263.5342 -120597.1131 1342.1286 0.0000 0.0000 31856.2641 -65378.9252 310.2115 -65154.4840 -65165.5504 310.1744 -37.3774 -30.0852 461313.4342 -39.1060 -39.0241 PRESSURE: 534300 -215.122 97.5548 200.967 97.5548 -164.636 141.321 200.967 141.321 256.431 GPRESSURE: 534300 -196.691 31.0605 78.5134 24.5955 -106.858 220.226 142.182 33.2848 252.712 PRESSAVG: 534300 113.133 -70.7564 135.914 -70.7564 16.7439 -69.4653 135.914 -69.4653 51.1195 GPRESSAVG: 534300 123.699 -72.4791 122.314 -70.0371 16.9744 -62.7356 134.224 -78.1671 48.3313 ENERGY: 534300 2844.2369 12459.8717 6563.9692 259.5877 -120904.6502 1586.4795 0.0000 0.0000 31859.8800 -65330.6253 310.2467 -65109.3531 -65110.1477 310.3616 -41.1089 -16.9455 459344.6215 60.3323 63.0015 PRESSURE: 534350 51.9783 -10.2934 -41.3908 -10.2934 33.4057 -151.041 -41.3908 -151.041 -411.411 GPRESSURE: 534350 50.1169 -110.815 133.466 156.463 94.9687 -65.0798 -101.612 -286.835 -365.48 PRESSAVG: 534350 -44.5766 15.7952 55.4434 15.7952 15.8297 30.6612 55.4434 30.6612 10.252 GPRESSAVG: 534350 -49.9312 24.3852 60.1031 1.74896 21.5341 22.5769 51.0637 30.3457 9.32721 ENERGY: 534350 2881.3208 12514.2155 6560.8221 241.9482 -120922.4019 1462.4047 0.0000 0.0000 31932.8255 -65328.8651 310.9571 -65107.1972 -65110.6911 310.9589 -108.6756 -73.4649 459572.9108 -6.1650 -6.3566 LDB: TIME 921.427 LOAD: AVG 2.56867 MAX 2.7138 PROXIES: TOTAL 426 MAXPE 7 MAXPATCH 8 None 0.653737 LDB: TIME 921.43 LOAD: AVG 2.56867 MAX 2.61922 PROXIES: TOTAL 446 MAXPE 9 MAXPATCH 9 Refine 0.653737 PRESSURE: 534400 153.202 -38.1696 -424.427 -38.1696 18.6131 262.913 -424.427 262.913 380.874 GPRESSURE: 534400 249.843 72.2382 -316.234 -244.25 49.3727 138.118 -446.964 178.627 337.28 PRESSAVG: 534400 84.8856 -8.73026 -131.373 -8.73026 -2.84829 61.0426 -131.373 61.0426 76.7559 GPRESSAVG: 534400 89.4442 -12.8423 -127.136 -4.36113 -7.66908 56.4421 -128.203 61.9618 80.9633 ENERGY: 534400 2923.5560 12504.4901 6564.7629 269.0340 -120939.9342 1426.7320 0.0000 0.0000 32025.6699 -65225.6893 311.8612 -65003.9658 -65008.4943 311.3778 184.2295 212.1652 460208.0099 52.9311 54.2462 PRESSURE: 534450 -471.433 -52.1056 -77.5587 -52.1056 -282.48 -86.7843 -77.5587 -86.7843 2.15132 GPRESSURE: 534450 -394.765 59.475 -93.0448 -55.9809 -159.898 105.687 -173.175 -153.403 -91.6101 PRESSAVG: 534450 -40.9793 24.8696 -104.641 24.8696 7.43598 -2.33282 -104.641 -2.33282 -16.3956 GPRESSAVG: 534450 -43.9157 36.4441 -114.198 19.7027 15.7473 1.43603 -104.431 8.44953 -23.3339 ENERGY: 534450 2857.2452 12434.2259 6577.7071 249.2987 -120690.8999 1519.3289 0.0000 0.0000 31946.1332 -65106.9610 311.0867 -64887.5840 -64880.7526 310.9834 -250.5870 -215.4243 461723.2248 -16.6463 -17.1674 PRESSURE: 534500 -16.8303 -182.652 -257.813 -182.652 5.44892 17.0473 -257.813 17.0473 -353.845 GPRESSURE: 534500 45.0125 -123.879 -357.561 -103.005 -143.689 14.1505 -209.88 -53.8374 -218.375 PRESSAVG: 534500 -127.121 95.9326 -53.5424 95.9326 -107.554 16.9002 -53.5424 16.9002 -50.7669 GPRESSAVG: 534500 -129.567 77.7899 -57.5586 108.716 -103.72 27.0466 -51.6972 9.44661 -51.2366 TIMING: 534500 CPU: 918.092, 0.0281278/step Wall: 918.092, 0.0281278/step, 1.69939 hours remaining, 81534 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: 534500 2870.9919 12528.2184 6518.0427 247.3144 -120848.3884 1553.2920 0.0000 0.0000 32098.8184 -65031.7105 312.5735 -64807.5617 -64815.7169 312.1053 -121.7423 -105.6836 461581.2795 -95.1472 -94.8411 PRESSURE: 534550 -350.679 133.692 -156.072 133.692 -616.227 -212.439 -156.072 -212.439 -253.627 GPRESSURE: 534550 -318.531 101.396 -187.203 150.239 -594.985 -194.118 -177.338 -87.8519 -174.812 PRESSAVG: 534550 -111.559 -2.63734 -82.2235 -2.63734 1.52248 -67.571 -82.2235 -67.571 70.4854 GPRESSAVG: 534550 -108.079 3.09012 -84.362 -5.76712 -5.43703 -76.0235 -84.8093 -77.1835 78.732 ENERGY: 534550 2894.4357 12494.0683 6541.1958 249.5967 -120688.7353 1467.3758 0.0000 0.0000 32055.7521 -64986.3108 312.1541 -64768.7022 -64752.3276 312.0144 -406.8440 -362.7757 462543.6331 -13.1837 -11.5946 PRESSURE: 534600 -354.071 60.0838 199.522 60.0838 38.8038 120.364 199.522 120.364 296.596 GPRESSURE: 534600 -318.132 127.964 256.425 8.12382 65.4179 134.899 228.233 26.9001 321.673 PRESSAVG: 534600 -82.0668 51.5476 -149.899 51.5476 2.50682 50.8386 -149.899 50.8386 -26.6793 GPRESSAVG: 534600 -86.0182 39.7983 -150.2 60.1889 8.3992 49.3205 -154.115 71.9244 -37.2829 ENERGY: 534600 2878.2942 12581.3059 6525.7846 255.4179 -120797.5173 1516.4511 0.0000 0.0000 32133.0911 -64907.1725 312.9072 -64685.8777 -64687.6195 312.3495 -6.2239 22.9861 461141.7537 -35.4131 -38.3006 PRESSURE: 534650 -372.989 -59.9588 -97.5546 -59.9588 -305.046 116.231 -97.5546 116.231 -294.736 GPRESSURE: 534650 -339.557 -61.7556 -110.125 -160.712 -346.946 76.0792 -185.082 98.555 -273.621 PRESSAVG: 534650 28.9712 -0.281104 -72.1286 -0.281104 72.6715 -56.2704 -72.1286 -56.2704 -48.5778 GPRESSAVG: 534650 27.7107 -4.19592 -65.238 1.28824 63.5955 -49.9859 -60.7992 -55.9511 -43.4756 ENERGY: 534650 2926.9002 12485.0241 6587.4272 262.4272 -120843.7802 1431.2240 0.0000 0.0000 32250.2562 -64900.5214 314.0482 -64681.6592 -64674.7416 313.4167 -324.2570 -320.0416 460753.5391 17.6883 15.9435 PRESSURE: 534700 298.4 119.681 -250.835 119.681 -26.8643 -13.6344 -250.835 -13.6344 264.546 GPRESSURE: 534700 309.865 216.677 -313.419 253.125 107.685 7.10284 -165.385 10.2785 209.114 PRESSAVG: 534700 -71.4802 18.2714 -69.7129 18.2714 -140.823 22.4666 -69.7129 22.4666 -11.2035 GPRESSAVG: 534700 -64.8888 35.6768 -76.2947 13.9179 -146.881 24.0845 -79.5766 19.5819 -9.81806 ENERGY: 534700 2829.4470 12436.8055 6643.3463 268.4872 -120884.1919 1493.7368 0.0000 0.0000 32236.4844 -64975.8847 313.9141 -64754.8442 -64753.2349 312.2660 178.6938 208.8880 460230.3768 -74.5022 -73.8627 PRESSURE: 534750 92.7308 3.677 -14.7695 3.677 304.648 41.2674 -14.7695 41.2674 -258.24 GPRESSURE: 534750 158.593 -17.6655 -88.6246 -12.4396 283.476 31.0972 61.5946 -71.5413 -193.796 PRESSAVG: 534750 92.5768 -35.5466 -141.468 -35.5466 57.112 105.084 -141.468 105.084 7.83378 GPRESSAVG: 534750 85.8709 -43.2782 -132.18 -36.4152 68.6625 106.116 -145.566 93.1781 3.47813 ENERGY: 534750 2850.2869 12415.0743 6664.8061 258.6069 -120679.2028 1461.9452 0.0000 0.0000 32089.6356 -64938.8477 312.4841 -64717.1825 -64720.1425 311.6835 46.3796 82.7574 460576.3746 52.5075 52.6705 PRESSURE: 534800 -125.214 -239.248 -299.065 -239.248 270.91 417.056 -299.065 417.056 -394.304 GPRESSURE: 534800 47.5986 -279.568 -217.15 -1.10367 215.489 523.134 -319.432 257.985 -410.652 PRESSAVG: 534800 -74.2954 -153.475 -7.07677 -153.475 -68.4878 197.227 -7.07677 197.227 37.2359 GPRESSAVG: 534800 -69.7599 -146.948 -10.569 -154.654 -70.0905 183.373 9.06421 199.488 32.6997 ENERGY: 534800 2931.6180 12355.1982 6572.8134 249.9452 -120579.2984 1399.6121 0.0000 0.0000 32026.3101 -65043.8015 311.8674 -64822.1128 -64824.0954 312.0890 -82.8696 -49.1881 459971.8847 -35.1825 -35.7169 PRESSURE: 534850 -491.548 -168.736 14.2963 -168.736 -579.855 -192.485 14.2963 -192.485 264.061 GPRESSURE: 534850 -448.59 -105.026 62.0851 -183.285 -424.741 -74.8947 86.7622 -79.8044 159.332 PRESSAVG: 534850 -35.614 72.3429 -30.0307 72.3429 42.8358 110.533 -30.0307 110.533 -94.1793 GPRESSAVG: 534850 -28.6515 66.176 -38.3494 78.2997 43.3605 117.685 -38.0619 111.378 -91.4211 ENERGY: 534850 2933.2804 12450.7162 6550.7897 285.7619 -120380.7935 1245.9713 0.0000 0.0000 31919.8363 -64994.4379 310.8306 -64774.1703 -64771.0706 310.9727 -269.1138 -237.9997 460807.7093 -28.9858 -25.5707 PRESSURE: 534900 148.274 -248.96 -161.986 -248.96 63.8031 119.185 -161.986 119.185 123.209 GPRESSURE: 534900 122.023 -384.954 -32.0381 -225.887 123.32 -30.5551 -117.137 -82.7667 168.771 PRESSAVG: 534900 -1.77485 -115.722 -77.4023 -115.722 -68.3428 -41.7872 -77.4023 -41.7872 -68.8977 GPRESSAVG: 534900 -2.32527 -114.055 -74.3951 -112.773 -66.5735 -34.3446 -63.8008 -38.8446 -60.6464 ENERGY: 534900 2916.1544 12437.4928 6561.3894 266.3647 -120595.5569 1525.4298 0.0000 0.0000 31876.6088 -65012.1170 310.4096 -64793.5628 -64783.7443 310.8141 111.7623 138.0382 460979.7169 -46.3384 -43.1817 PRESSURE: 534950 -570.042 -295.535 124.801 -295.535 24.6931 258.112 124.801 258.112 -687.53 GPRESSURE: 534950 -502.237 -191.055 185.467 -343.969 22.4807 226.002 123.745 141.391 -651.08 PRESSAVG: 534950 62.0537 -95.2727 22.3665 -95.2727 -12.4888 60.1681 22.3665 60.1681 70.2653 GPRESSAVG: 534950 61.1372 -92.7663 22.7496 -95.4218 -18.1016 49.0415 5.46289 58.1233 77.2757 ENERGY: 534950 2992.5913 12367.4879 6550.7239 269.6402 -120660.1561 1425.5794 0.0000 0.0000 32043.1704 -65010.9630 312.0316 -64792.9199 -64781.1777 310.8231 -410.9597 -376.9452 461375.7655 39.9434 40.1038 PRESSURE: 535000 98.1369 416.994 230.979 416.994 -190.163 -113.262 230.979 -113.262 -18.2392 GPRESSURE: 535000 74.4452 300.483 68.372 312.868 -163.91 42.1122 289.454 -39.5799 82.5445 PRESSAVG: 535000 40.4701 7.9079 -3.00783 7.9079 65.5171 -65.6532 -3.00783 -65.6532 -93.7881 GPRESSAVG: 535000 45.7501 3.7077 -6.0095 -5.85087 66.0902 -59.0475 -3.35508 -57.1309 -94.7495 TIMING: 535000 CPU: 932.135, 0.0280849/step Wall: 932.135, 0.0280849/step, 1.6929 hours remaining, 81512 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: 535000 2905.2000 12533.3446 6529.2510 271.0854 -120830.3442 1439.8661 0.0000 0.0000 31963.6089 -65187.9881 311.2568 -64969.5765 -64956.2357 311.2778 -36.7551 -2.3067 461080.4977 4.0663 5.6969 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 535000 WRITING COORDINATES TO DCD FILE AT STEP 535000 WRITING COORDINATES TO RESTART FILE AT STEP 535000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 535000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 535050 55.823 -109.018 -215.935 -109.018 -636.263 204.003 -215.935 204.003 77.9619 GPRESSURE: 535050 140.387 -178.36 -134.711 -159.01 -626.923 162.99 -104.378 37.0274 29.2145 PRESSAVG: 535050 -59.3879 57.7679 1.28795 57.7679 -49.1929 28.7545 1.28795 28.7545 86.841 GPRESSAVG: 535050 -63.0873 54.7918 2.81604 68.9666 -46.8746 35.4773 0.374338 24.4456 92.3249 ENERGY: 535050 2814.1709 12489.9392 6538.8233 266.7823 -120672.1096 1479.4764 0.0000 0.0000 31890.9909 -65191.9265 310.5497 -64969.4477 -64974.7780 311.7572 -167.4925 -152.4404 461123.2862 -7.2466 -5.8790 PRESSURE: 535100 645.825 180.776 40.1764 180.776 291.924 81.0339 40.1764 81.0339 157.611 GPRESSURE: 535100 639.117 71.6035 95.4145 280.242 337.8 97.444 -126.038 4.32654 202.698 PRESSAVG: 535100 26.9686 -52.0012 43.36 -52.0012 40.3457 38.5448 43.36 38.5448 127.279 GPRESSAVG: 535100 29.6995 -43.0224 40.6555 -60.8232 33.2062 37.5751 51.7944 45.2456 128.868 ENERGY: 535100 2850.8638 12391.7450 6590.1995 272.4538 -120791.8684 1599.3726 0.0000 0.0000 31872.7668 -65214.4670 310.3722 -64992.7858 -64996.8011 310.0463 365.1200 393.2049 460962.7659 64.8643 63.9245 PRESSURE: 535150 200.428 64.8494 -130.691 64.8494 -496.244 -203.76 -130.691 -203.76 -275.094 GPRESSURE: 535150 217.586 -16.1883 -36.9773 47.6647 -432.441 -287.708 13.098 -195.911 -263.37 PRESSAVG: 535150 -85.2998 8.4399 -16.1756 8.4399 -48.7487 -70.0605 -16.1756 -70.0605 -74.3566 GPRESSAVG: 535150 -91.4028 13.9613 -25.691 15.1003 -41.0131 -74.3275 -27.6557 -77.8438 -75.1665 ENERGY: 535150 2910.6234 12427.7621 6539.9978 258.6562 -120692.0222 1542.4305 0.0000 0.0000 31784.3922 -65228.1599 309.5117 -65004.9389 -65012.1646 310.6772 -190.3035 -159.4083 461690.8122 -69.4684 -69.1941 PRESSURE: 535200 247.641 176.502 86.0237 176.502 47.4115 -151.825 86.0237 -151.825 241.436 GPRESSURE: 535200 223.008 20.2512 247.67 248.253 18.3563 -65.0367 33.0693 -177.248 315.748 PRESSAVG: 535200 10.3657 -0.555999 -20.1063 -0.555999 -25.3182 -60.1144 -20.1063 -60.1144 -80.8734 GPRESSAVG: 535200 16.3972 -16.7019 -0.832318 6.99284 -35.421 -60.8032 -17.0212 -52.1885 -84.0222 ENERGY: 535200 2757.6436 12345.3295 6560.7151 260.7313 -120752.4637 1507.5158 0.0000 0.0000 31943.5304 -65376.9981 311.0613 -65160.8822 -65143.8662 310.1014 178.8293 185.7039 460882.7959 -31.9420 -34.3487 PRESSURE: 535250 59.0779 -42.5338 122.537 -42.5338 43.2243 67.7716 122.537 67.7716 241.389 GPRESSURE: 535250 119.674 -8.63172 65.0939 11.3901 46.714 77.1939 63.8649 -66.5047 241.381 PRESSAVG: 535250 -82.5307 -67.7325 25.9464 -67.7325 7.58325 -200.789 25.9464 -200.789 -0.957498 GPRESSAVG: 535250 -87.2846 -68.7799 17.8844 -64.7403 11.6445 -204.629 33.1602 -200.572 -1.30579 ENERGY: 535250 2852.1979 12482.3192 6485.3575 257.7953 -120786.5018 1541.9373 0.0000 0.0000 31718.0895 -65448.8051 308.8660 -65231.2238 -65222.1415 309.5904 114.5638 135.9231 460118.3355 -25.3016 -25.6486 PRESSURE: 535300 389.284 140.247 -308.145 140.247 429.894 56.6707 -308.145 56.6707 -94.0915 GPRESSURE: 535300 458.716 55.8705 -436.696 135.214 415.995 195.096 -71.8223 -79.1569 -59.4815 PRESSAVG: 535300 3.03421 8.92734 17.1873 8.92734 53.3217 -38.5422 17.1873 -38.5422 -3.28787 GPRESSAVG: 535300 2.31332 3.20598 24.0864 9.31445 56.4928 -32.6006 21.5533 -48.6578 -3.79282 ENERGY: 535300 2844.4741 12138.3556 6483.1984 280.3234 -120562.1409 1223.2942 0.0000 0.0000 32054.1996 -65538.2956 312.1390 -65323.7882 -65304.7604 309.8152 241.6953 271.7433 460660.4694 17.6894 18.3378 PRESSURE: 535350 -160.101 42.8147 -265.801 42.8147 -499.049 55.0097 -265.801 55.0097 -107.059 GPRESSURE: 535350 -162.055 111.508 -248.4 93.1612 -436.165 83.7503 -139.505 147.178 -157.702 PRESSAVG: 535350 -137.718 -83.4983 -33.4501 -83.4983 5.22992 25.7223 -33.4501 25.7223 48.6802 GPRESSAVG: 535350 -132.855 -75.9216 -43.8784 -78.7868 13.9179 23.4783 -33.2081 33.5053 37.8899 ENERGY: 535350 2975.1656 12300.5064 6536.0494 261.8821 -120716.6235 1448.7306 0.0000 0.0000 31827.4716 -65366.8178 309.9312 -65152.1622 -65131.1657 309.0567 -255.4030 -251.9742 461362.3938 -27.9360 -27.0156 PRESSURE: 535400 -288.956 -56.4523 -2.61228 -56.4523 -409.041 -37.9505 -2.61228 -37.9505 -557.555 GPRESSURE: 535400 -250.634 -19.9259 -22.3223 20.5372 -283.546 -62.3614 79.9428 -120.693 -625.279 PRESSAVG: 535400 -9.95535 -76.3219 76.4231 -76.3219 -24.7566 -73.762 76.4231 -73.762 -11.5903 GPRESSAVG: 535400 -13.2786 -85.9665 69.0856 -68.1086 -28.8387 -75.1133 92.9291 -84.6456 -3.46064 ENERGY: 535400 2906.2945 12408.0456 6581.8022 259.9018 -120975.1171 1571.5147 0.0000 0.0000 32010.2652 -65237.2932 311.7112 -65016.7638 -65018.2346 310.3042 -418.5176 -386.4862 460668.5813 -15.4341 -15.1927 PRESSURE: 535450 26.2093 85.6543 208.011 85.6543 175.643 5.15787 208.011 5.15787 638.585 GPRESSURE: 535450 15.1221 139.039 214.919 74.5488 253.862 -95.6516 267.559 -72.887 683.162 PRESSAVG: 535450 -8.62986 14.2904 15.6714 14.2904 -26.1667 43.5034 15.6714 43.5034 -51.3427 GPRESSAVG: 535450 -2.64617 24.1565 18.322 -3.2071 -23.8086 43.109 -3.44835 50.7975 -52.5753 ENERGY: 535450 2850.5458 12331.1549 6539.2981 261.8074 -120480.9866 1296.0227 0.0000 0.0000 31988.0065 -65214.1512 311.4944 -64997.0164 -64987.0858 309.6992 280.1457 317.3823 460262.6242 -28.7131 -26.3434 PRESSURE: 535500 -621.211 -229.772 -240.616 -229.772 -68.9893 -167.964 -240.616 -167.964 2.81222 GPRESSURE: 535500 -599.138 -345.818 -239.549 -174.351 30.4067 -177.824 -216.148 -107.477 -14.3437 PRESSAVG: 535500 44.5426 36.0277 23.4637 36.0277 -9.84071 -36.1574 23.4637 -36.1574 51.1471 GPRESSAVG: 535500 41.208 31.7319 28.4928 42.0367 -8.29724 -24.6717 28.659 -41.4866 52.0488 TIMING: 535500 CPU: 946.212, 0.0281538/step Wall: 946.212, 0.0281538/step, 1.69314 hours remaining, 81562 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: 535500 2818.5473 12421.5005 6526.9741 253.6330 -120278.0575 1259.2100 0.0000 0.0000 31800.8700 -65197.3227 309.6721 -64978.9194 -64973.0649 310.4022 -229.1292 -194.3584 460768.9737 28.6163 28.3198 PRESSURE: 535550 -270.071 -103.49 81.1494 -103.49 -319.767 103.527 81.1494 103.527 -404.538 GPRESSURE: 535550 -255.413 -145.256 72.0423 -111.629 -322.753 -21.2368 14.0498 156.808 -332.606 PRESSAVG: 535550 -44.7217 -46.7886 86.5946 -46.7886 27.0472 1.58192 86.5946 1.58192 -67.8254 GPRESSAVG: 535550 -39.7647 -52.4221 77.2112 -50.6134 27.5844 5.71537 92.6445 -5.71706 -67.5456 ENERGY: 535550 2895.8260 12261.1526 6585.9775 275.8786 -120624.3033 1441.4086 0.0000 0.0000 31852.1277 -65311.9323 310.1713 -65092.5586 -65089.8539 309.4103 -331.4583 -303.5909 460160.3262 -28.5000 -26.5753 PRESSURE: 535600 -163.033 -102.987 -99.6892 -102.987 -49.7967 313.792 -99.6892 313.792 -158.281 GPRESSURE: 535600 -56.7205 -103.412 -227.466 -0.631943 -98.992 524.924 -5.07721 253.982 -150.824 PRESSAVG: 535600 62.0539 14.2091 90.421 14.2091 -13.7993 53.6559 90.421 53.6559 -8.03296 GPRESSAVG: 535600 53.9564 22.6827 85.5846 17.8847 -13.6493 45.547 83.2409 52.8729 -7.94131 ENERGY: 535600 2827.0445 12486.7436 6491.9371 268.5275 -120482.4621 1447.7447 0.0000 0.0000 31689.5952 -65270.8696 308.5885 -65047.0519 -65061.8407 309.7652 -123.7036 -102.1788 459824.4858 13.4072 10.7886 PRESSURE: 535650 89.4238 -7.46298 -5.44827 -7.46298 -458.004 -114.172 -5.44827 -114.172 -575.027 GPRESSURE: 535650 32.0218 42.4961 29.032 -38.4899 -433.322 -22.0362 41.544 -12.2308 -483.215 PRESSAVG: 535650 48.8086 45.2474 -78.1973 45.2474 23.9291 87.4098 -78.1973 87.4098 -52.2178 GPRESSAVG: 535650 51.3116 48.3979 -86.9271 41.7673 23.3538 90.6124 -74.9564 84.9034 -56.9066 ENERGY: 535650 2888.6317 12461.4577 6554.7646 271.4792 -120461.5692 1145.2617 0.0000 0.0000 31902.8295 -65237.1448 310.6650 -65020.0032 -65006.8815 309.9373 -314.5357 -294.8381 460451.7120 6.8400 5.9196 PRESSURE: 535700 200.694 47.7842 122.707 47.7842 562.982 -92.5288 122.707 -92.5288 -198.907 GPRESSURE: 535700 285.801 -46.613 24.5829 74.2964 518.823 -52.7629 137.499 -161.412 -97.3561 PRESSAVG: 535700 17.2373 -68.2895 52.8207 -68.2895 -45.0605 -75.8511 52.8207 -75.8511 -57.026 GPRESSAVG: 535700 19.1715 -76.9438 61.463 -66.1721 -43.5785 -76.1238 43.221 -69.9911 -57.6263 ENERGY: 535700 2823.9387 12421.3623 6508.5772 266.8956 -120300.7424 1278.2616 0.0000 0.0000 31642.7682 -65358.9389 308.1325 -65139.7723 -65134.0713 309.7338 188.2564 235.7557 460175.9830 -28.2831 -27.3444 PRESSURE: 535750 -95.3773 7.62265 -19.7656 7.62265 -45.0369 -47.2441 -19.7656 -47.2441 -331.665 GPRESSURE: 535750 -79.1543 -67.9647 -57.2992 134.936 58.0565 -112.956 -30.2411 -9.28118 -406.477 PRESSAVG: 535750 -12.032 -4.95748 67.254 -4.95748 37.1825 9.64695 67.254 9.64695 27.0981 GPRESSAVG: 535750 -12.5171 -7.49545 55.1878 -2.01335 36.8359 9.4099 68.6555 7.47413 27.9025 ENERGY: 535750 2902.0246 12412.0376 6537.7248 269.5074 -120648.5719 1327.6474 0.0000 0.0000 31925.6828 -65273.9472 310.8875 -65054.4477 -65049.5436 309.7633 -157.3598 -142.5251 459529.1402 17.4162 17.4071 PRESSURE: 535800 -374.059 -33.2363 -225.292 -33.2363 20.5809 -125.96 -225.292 -125.96 -205.174 GPRESSURE: 535800 -346.186 -176.242 -136.967 146.793 52.1268 -156.008 -258.289 -96.6319 -221.503 PRESSAVG: 535800 -9.83381 -35.6047 -63.3592 -35.6047 124.615 44.947 -63.3592 44.947 -57.9319 GPRESSAVG: 535800 -11.0931 -43.2219 -61.9269 -27.8758 123.218 31.2959 -57.0778 45.0754 -53.9579 ENERGY: 535800 2908.7631 12489.2756 6557.3341 281.5379 -120564.1811 1243.9705 0.0000 0.0000 31695.4718 -65387.8281 308.6458 -65165.9254 -65167.2089 310.3297 -186.2175 -171.8543 460365.8464 18.9499 19.3892 PRESSURE: 535850 -84.9738 -50.7118 -296.877 -50.7118 -41.6437 126.428 -296.877 126.428 278.206 GPRESSURE: 535850 -141.675 -17.1151 -277.296 -25.9756 44.5796 161.73 -215.406 50.0015 334.007 PRESSAVG: 535850 -55.9335 29.805 -78.1215 29.805 -101.826 70.2027 -78.1215 70.2027 -17.6604 GPRESSAVG: 535850 -57.2643 31.2296 -76.5994 27.3468 -100.068 80.3022 -75.8646 77.3289 -15.4919 ENERGY: 535850 2857.7936 12503.4761 6557.0862 243.8085 -120549.7666 1423.4968 0.0000 0.0000 31541.9823 -65422.1231 307.1511 -65201.1445 -65201.2746 308.6738 50.5295 78.9705 460440.5632 -58.4731 -57.6082 PRESSURE: 535900 46.197 144.371 -61.3517 144.371 186.007 214.206 -61.3517 214.206 -183.759 GPRESSURE: 535900 147.046 129.035 25.3225 151.731 235.634 169.073 -53.0298 146.164 -287.051 PRESSAVG: 535900 101.764 44.687 -107.912 44.687 -25.3358 56.8095 -107.912 56.8095 57.7585 GPRESSAVG: 535900 92.6756 47.2194 -102.626 43.4506 -18.1101 49.392 -112.653 47.6454 55.5035 ENERGY: 535900 2882.1929 12421.4684 6547.1149 251.2395 -120881.6456 1436.1135 0.0000 0.0000 31922.4018 -65421.1146 310.8556 -65200.9365 -65199.2966 309.7862 16.1484 31.8764 460136.8035 44.7288 43.3563 PRESSURE: 535950 282.633 -106.37 -173.809 -106.37 69.3372 -324.554 -173.809 -324.554 -99.3888 GPRESSURE: 535950 224.611 -219.938 -140.449 -213.822 82.9976 -276.171 -224.214 -294.566 23.1495 PRESSAVG: 535950 4.39591 -10.4275 -43.5208 -10.4275 37.4256 10.7641 -43.5208 10.7641 -12.42 GPRESSAVG: 535950 14.1556 -11.4821 -50.7689 -19.105 29.4931 13.5261 -46.4763 6.81592 -11.6168 ENERGY: 535950 2879.6940 12471.1157 6505.4937 265.0380 -120954.5034 1524.5912 0.0000 0.0000 31889.1877 -65419.3830 310.5321 -65203.8667 -65184.7909 310.2497 84.1939 110.2528 460358.1577 9.8005 10.6773 PRESSURE: 536000 12.3497 -22.9205 -243.243 -22.9205 -312.54 392.156 -243.243 392.156 533.88 GPRESSURE: 536000 -138.634 107.805 -278.768 57.2321 -129.228 251.603 -162.851 320.352 450.511 PRESSAVG: 536000 -57.8665 73.8194 -79.8831 73.8194 -51.0475 -7.35253 -79.8831 -7.35253 15.4001 GPRESSAVG: 536000 -67.5416 91.1974 -78.2762 86.119 -55.3052 -19.3627 -72.8339 12.4372 21.283 TIMING: 536000 CPU: 960.278, 0.0281327/step Wall: 960.278, 0.0281327/step, 1.68796 hours remaining, 81740 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: 536000 2894.9445 12431.5457 6580.1669 273.6397 -121209.5120 1790.9471 0.0000 0.0000 31852.7609 -65385.5070 310.1774 -65164.2812 -65166.8127 309.8968 77.8966 60.8830 459619.8942 -31.1713 -33.8546 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 536000 WRITING COORDINATES TO DCD FILE AT STEP 536000 WRITING COORDINATES TO RESTART FILE AT STEP 536000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 536000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 536050 268.19 294.052 42.0903 294.052 -109.95 238.988 42.0903 238.988 -46.4277 GPRESSURE: 536050 191.009 137.87 132.635 172.899 -11.4492 229.578 -61.3898 294.235 -47.5859 PRESSAVG: 536050 78.2545 -92.618 -33.7329 -92.618 54.9437 39.3987 -33.7329 39.3987 -37.5371 GPRESSAVG: 536050 71.9769 -100.611 -33.0757 -92.397 54.398 34.4224 -34.0855 32.9353 -32.9406 ENERGY: 536050 2909.1846 12505.3284 6596.4785 268.4717 -120623.4074 1379.0489 0.0000 0.0000 31755.7778 -65209.1176 309.2330 -64985.0140 -64995.9043 310.1663 37.2706 43.9914 460481.2769 31.8870 31.1448 PRESSURE: 536100 286.853 -111.036 -98.8159 -111.036 93.112 -135.746 -98.8159 -135.746 -89.0206 GPRESSURE: 536100 204.442 -147.525 -94.3767 -27.6158 133.794 -155.004 -32.0578 -30.3816 34.4829 PRESSAVG: 536100 -14.036 40.3642 -20.7836 40.3642 -44.2002 118.156 -20.7836 118.156 27.0805 GPRESSAVG: 536100 -15.1611 31.2707 -23.6786 40.3274 -38.2118 131.835 -16.2306 114.617 28.055 ENERGY: 536100 2885.9647 12449.2032 6538.9815 261.9813 -121100.9953 1665.3716 0.0000 0.0000 32039.9121 -65259.5809 311.9999 -65036.7525 -65039.5717 310.0054 96.9813 124.2398 459261.5689 -10.3852 -8.4393 PRESSURE: 536150 86.6839 -58.3826 -67.8992 -58.3826 -761.763 281.676 -67.8992 281.676 482.163 GPRESSURE: 536150 103.568 -48.408 -128.281 -48.174 -670.055 91.8004 -15.7944 307.062 431.572 PRESSAVG: 536150 -52.1308 19.1126 -34.109 19.1126 68.0672 -97.3882 -34.109 -97.3882 39.871 GPRESSAVG: 536150 -52.0161 26.1165 -32.7059 24.2205 70.198 -109.136 -37.2738 -106.434 39.7676 ENERGY: 536150 2930.3777 12548.8571 6492.8850 266.7452 -120996.7846 1478.3224 0.0000 0.0000 31937.8450 -65341.7522 311.0060 -65118.2452 -65124.2707 310.7035 -64.3055 -44.9717 459282.4915 18.6024 19.3165 PRESSURE: 536200 222.039 117.008 -158.737 117.008 -2.0369 -54.1422 -158.737 -54.1422 192.656 GPRESSURE: 536200 270.114 147.434 -224.221 -82.9973 91.2143 -14.7572 -180.218 53.1878 149.259 PRESSAVG: 536200 -88.9868 -36.7477 3.70723 -36.7477 -77.9589 -35.6085 3.70723 -35.6085 29.7469 GPRESSAVG: 536200 -83.869 -30.5456 -1.98572 -44.0796 -83.8226 -24.2627 3.08101 -30.4833 24.7695 ENERGY: 536200 2926.4594 12465.0568 6579.3497 284.6496 -121144.3974 1553.2794 0.0000 0.0000 32038.5806 -65297.0219 311.9869 -65076.7038 -65068.8839 310.8846 137.5524 170.1957 459343.7075 -45.7329 -47.6407 PRESSURE: 536250 -316.54 52.4164 -229.545 52.4164 -516.809 -51.4602 -229.545 -51.4602 -117.733 GPRESSURE: 536250 -372.258 -108.564 -132.155 -29.7975 -426.55 -87.0458 -250.666 -11.9186 -49.7296 PRESSAVG: 536250 -56.9003 -72.1699 45.003 -72.1699 -11.1828 -67.57 45.003 -67.57 -24.6617 GPRESSAVG: 536250 -61.664 -86.9057 49.8149 -70.3055 -10.4274 -77.4525 53.0416 -68.514 -19.8637 ENERGY: 536250 2970.1726 12491.6670 6585.6404 252.2678 -120755.5114 1236.5917 0.0000 0.0000 31958.1562 -65261.0157 311.2037 -65034.3245 -65050.4142 311.5189 -317.0273 -282.8458 460511.6010 -30.9149 -30.6517 PRESSURE: 536300 -118.026 -20.4167 -35.7024 -20.4167 174.15 146.122 -35.7024 146.122 147.398 GPRESSURE: 536300 -60.7403 81.9173 -130.668 -3.72519 155.877 307.926 -161.995 96.5588 124.553 PRESSAVG: 536300 43.8261 -48.6164 -3.53936 -48.6164 47.6368 -100.384 -3.53936 -100.384 52.6248 GPRESSAVG: 536300 39.9757 -36.8353 -5.82573 -51.8835 42.6868 -97.5723 -19.366 -100.601 54.627 ENERGY: 536300 2938.6584 12517.4876 6512.9423 255.1873 -121077.8626 1644.8857 0.0000 0.0000 31943.5821 -65265.1191 311.0618 -65047.6285 -65026.5468 311.6581 67.8406 73.2298 459757.9013 48.0292 45.7632 PRESSURE: 536350 138.528 20.5757 -194.049 20.5757 260.245 -436.033 -194.049 -436.033 -213.902 GPRESSURE: 536350 188.123 56.2862 -198.863 -51.9364 283.029 -300.822 -270.694 -228.011 -211.506 PRESSAVG: 536350 -29.3227 -71.6005 -183.997 -71.6005 -11.2273 -40.4049 -183.997 -40.4049 -22.8416 GPRESSAVG: 536350 -21.3344 -82.5737 -186.309 -64.3757 -14.3908 -32.7065 -179.674 -49.7127 -30.6838 ENERGY: 536350 2851.6920 12452.3508 6538.1813 248.3116 -120791.1903 1402.3439 0.0000 0.0000 32007.1235 -65291.1871 311.6806 -65073.1962 -65057.4816 310.8788 61.6237 86.5488 460570.6016 -21.1306 -22.1364 PRESSURE: 536400 -311.113 102.482 -180.972 102.482 -78.3355 106.29 -180.972 106.29 -282.648 GPRESSURE: 536400 -290.588 55.5482 -71.6697 -21.0141 -144.232 122.697 -73.8241 193.782 -231.446 PRESSAVG: 536400 36.075 115.599 -2.48104 115.599 -37.4757 31.1639 -2.48104 31.1639 31.2287 GPRESSAVG: 536400 28.6139 114.196 1.15332 101.028 -39.6139 22.9287 -5.94602 44.2244 42.4603 ENERGY: 536400 2866.2224 12559.4300 6580.9881 265.3446 -121056.6088 1609.5222 0.0000 0.0000 31945.5097 -65229.5919 311.0806 -65008.5227 -65005.5589 311.3436 -224.0323 -222.0884 459762.1369 9.9427 10.4868 PRESSURE: 536450 -459.293 86.2058 33.6485 86.2058 -270.167 73.4871 33.6485 73.4871 8.41898 GPRESSURE: 536450 -482.581 199.149 62.8977 69.6183 -91.1893 62.9112 -51.9936 2.7936 -78.9006 PRESSAVG: 536450 -42.108 68.5596 -21.8122 68.5596 -17.4179 44.9273 -21.8122 44.9273 -128.236 GPRESSAVG: 536450 -39.4309 64.3645 -39.922 68.3429 -5.64442 37.0415 -18.7259 33.589 -139.012 ENERGY: 536450 2878.0503 12539.4618 6577.8071 281.1085 -120645.9341 1324.8419 0.0000 0.0000 31803.7990 -65240.8655 309.7006 -65017.2920 -65023.5232 310.8088 -240.3473 -217.5571 460930.8899 -62.5874 -61.3623 PRESSURE: 536500 -368.284 351.826 183.182 351.826 -401.405 181.037 183.182 181.037 -426.348 GPRESSURE: 536500 -384.871 227.43 202.751 332.09 -408.774 236.577 70.1805 246.146 -336.091 PRESSAVG: 536500 -72.2961 -1.58409 15.9468 -1.58409 -2.92296 31.4103 15.9468 31.4103 15.3765 GPRESSAVG: 536500 -76.8438 5.16683 25.34 3.30717 -10.5452 45.1042 4.58231 35.4193 31.8524 TIMING: 536500 CPU: 974.434, 0.0283119/step Wall: 974.434, 0.0283119/step, 1.69478 hours remaining, 81548 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: 536500 2972.3927 12576.4240 6548.0573 264.4826 -120698.5737 1306.3984 0.0000 0.0000 31847.7280 -65183.0907 310.1284 -64956.1589 -64972.9534 310.6639 -398.6787 -376.5785 460853.3953 -19.9475 -18.5122 PRESSURE: 536550 496.262 -55.1589 -122.632 -55.1589 81.9218 -80.2017 -122.632 -80.2017 218.932 GPRESSURE: 536550 511.103 -173.265 -94.8877 -171.383 191.371 -106.313 -172.04 -267.252 189.559 PRESSAVG: 536550 -72.0568 5.04689 -10.0961 5.04689 -14.9425 0.670549 -10.0961 0.670549 40.2886 GPRESSAVG: 536550 -71.0081 -7.75121 -14.9028 -0.197076 -13.6715 -6.06297 -10.2361 4.35712 38.6962 ENERGY: 536550 3063.6720 12429.2271 6533.9739 252.0719 -121213.6814 1877.4553 0.0000 0.0000 31866.9954 -65190.2857 310.3160 -64967.1693 -64969.1934 310.8593 265.7054 297.3445 459750.9194 -15.5702 -15.3278 PRESSURE: 536600 64.0292 -60.0556 -186.058 -60.0556 123.328 204.918 -186.058 204.918 592.163 GPRESSURE: 536600 146.387 -94.8997 -192.595 -135.752 68.4803 326.535 -184.333 133.901 618.746 PRESSAVG: 536600 -36.2198 -13.0916 -77.8579 -13.0916 20.8168 22.7942 -77.8579 22.7942 60.0589 GPRESSAVG: 536600 -34.761 -12.1709 -80.7355 -9.13113 22.6692 21.1556 -64.7478 17.0107 56.7243 ENERGY: 536600 2942.8610 12499.2975 6529.4878 270.9200 -120850.9074 1408.3150 0.0000 0.0000 32002.3607 -65197.6654 311.6342 -64973.3338 -64978.8070 311.1951 259.8401 277.8712 460460.6343 14.8853 14.8775 PRESSURE: 536650 -535.086 -90.1563 163.423 -90.1563 -78.7466 -110.623 163.423 -110.623 -610.935 GPRESSURE: 536650 -568.158 -13.5094 107.081 -77.4328 87.5353 15.0322 110.409 -30.8546 -655.912 PRESSAVG: 536650 -82.4118 55.0289 12.6904 55.0289 -22.1462 27.6359 12.6904 27.6359 -120.692 GPRESSAVG: 536650 -81.9515 51.5177 12.3196 67.9001 -25.6211 30.0749 -7.41864 36.4213 -118.299 ENERGY: 536650 2930.8779 12536.7316 6557.1000 267.1563 -121008.1781 1410.2236 0.0000 0.0000 32030.7447 -65275.3439 311.9106 -65055.8448 -65042.6554 310.1860 -408.2560 -378.8451 460378.8210 -75.0833 -75.2904 PRESSURE: 536700 -453.059 -114.178 -166.541 -114.178 -353.66 -82.2974 -166.541 -82.2974 -2.30275 GPRESSURE: 536700 -294.595 -34.6591 20.0332 -233.542 -442.834 -87.3682 -40.8804 -75.5311 30.8306 PRESSAVG: 536700 34.97 -7.39787 64.5597 -7.39787 11.4628 -33.5088 64.5597 -33.5088 -26.0868 GPRESSAVG: 536700 36.0204 0.381 61.0273 -5.46475 15.956 -28.9115 77.9455 -41.2009 -33.9984 ENERGY: 536700 2932.5720 12432.2052 6545.3446 277.7240 -121035.4499 1550.0734 0.0000 0.0000 31939.0585 -65358.4723 311.0178 -65138.0360 -65128.3707 311.3942 -269.6739 -235.5328 460963.0878 6.7820 5.9927 PRESSURE: 536750 -18.9963 -17.3128 4.80176 -17.3128 -48.2599 67.3543 4.80176 67.3543 282.416 GPRESSURE: 536750 -3.76954 -87.7631 -130.529 -98.9177 -13.3146 2.83491 -273.657 119.389 317.749 PRESSAVG: 536750 -115.128 -45.1696 54.4882 -45.1696 -57.094 -48.1608 54.4882 -48.1608 41.2255 GPRESSAVG: 536750 -120.544 -45.1537 51.072 -58.0095 -59.937 -62.9641 51.2743 -46.9627 45.1077 ENERGY: 536750 2891.0304 12420.8451 6561.4334 253.3721 -120772.7790 1460.6071 0.0000 0.0000 31852.0407 -65333.4503 310.1704 -65108.7346 -65119.3690 309.9692 71.7199 100.2216 461054.2729 -43.6655 -45.1245 PRESSURE: 536800 -362.773 -22.6696 78.6447 -22.6696 -300.465 105.489 78.6447 105.489 80.2543 GPRESSURE: 536800 -388.562 70.8411 116.186 -105.238 -182.09 179.422 65.9965 244.64 45.3721 PRESSAVG: 536800 55.7844 -3.6346 -116.278 -3.6346 -40.1928 179.826 -116.278 179.826 50.2686 GPRESSAVG: 536800 50.9482 -7.52975 -113.272 7.96944 -32.1138 182.159 -116.108 185.93 51.9231 ENERGY: 536800 2957.0942 12391.8481 6557.6476 259.0270 -120947.2629 1645.8307 0.0000 0.0000 31850.3903 -65285.4250 310.1543 -65067.9512 -65049.8158 310.2801 -194.3278 -175.0933 460282.6356 21.9534 23.5858 PRESSURE: 536850 -26.4316 165.654 27.3859 165.654 255.81 -6.28091 27.3859 -6.28091 397.337 GPRESSURE: 536850 7.4711 154.778 53.8387 172.773 264.997 36.8822 175.357 -64.917 394.172 PRESSAVG: 536850 -20.9302 -89.9758 42.4156 -89.9758 21.0531 100.201 42.4156 100.201 -34.7829 GPRESSAVG: 536850 -15.3066 -71.797 30.7144 -101.984 13.303 112.037 40.0243 106.95 -31.5844 ENERGY: 536850 2872.4576 12459.8909 6577.3813 271.0363 -120688.4118 1357.8179 0.0000 0.0000 31910.8153 -65239.0125 310.7427 -65022.0897 -65003.6792 310.9285 208.9051 222.2132 459878.1768 -11.5533 -11.1960 PRESSURE: 536900 197.446 226.946 425.464 226.946 -257.505 -52.8269 425.464 -52.8269 -285.392 GPRESSURE: 536900 151.109 201.096 380.957 213.835 -211.104 -154.563 459.058 -170.435 -220.085 PRESSAVG: 536900 40.125 30.4488 68.6969 30.4488 -3.66558 -46.1461 68.6969 -46.1461 -27.652 GPRESSAVG: 536900 29.2084 26.223 75.9951 45.4474 -0.0948998 -55.8577 66.4544 -45.7614 -21.5682 ENERGY: 536900 2914.5739 12686.2392 6594.4241 253.9580 -121054.7814 1556.1913 0.0000 0.0000 31859.8541 -65189.5408 310.2465 -64966.1262 -64973.1890 311.0357 -115.1505 -93.3599 460709.4786 2.9358 2.5151 PRESSURE: 536950 -187.521 403.663 302.525 403.663 -258.439 -49.2574 302.525 -49.2574 -406.309 GPRESSURE: 536950 -57.2073 271.289 253.054 280.728 -242.544 89.6753 252.616 -124.887 -430.884 PRESSAVG: 536950 97.7093 -10.4459 51.1167 -10.4459 1.51217 38.8261 51.1167 38.8261 140.944 GPRESSAVG: 536950 103.008 -25.0551 50.7087 -19.3127 5.09419 51.1948 49.067 30.5662 135.378 ENERGY: 536950 2954.0372 12450.5166 6579.8982 267.5523 -121264.0484 1631.0271 0.0000 0.0000 32026.1232 -65354.8939 311.8656 -65131.6911 -65132.6951 311.3140 -284.0895 -243.5451 460014.4336 80.0553 81.1601 PRESSURE: 537000 439.601 150.409 -186.535 150.409 221.417 397.595 -186.535 397.595 -199.68 GPRESSURE: 537000 423.955 154.762 -262.259 179.851 255.319 382.772 -159.184 279.53 -136.462 PRESSAVG: 537000 24.8329 19.8633 15.3821 19.8633 66.4148 142.631 15.3821 142.631 -37.8121 GPRESSAVG: 537000 19.0018 33.634 12.6265 14.1533 68.6677 132.057 25.2213 145.104 -35.8703 TIMING: 537000 CPU: 988.577, 0.0282862/step Wall: 988.577, 0.0282862/step, 1.68931 hours remaining, 81716 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: 537000 2870.8402 12436.5934 6590.7581 266.9981 -121366.0643 1813.0285 0.0000 0.0000 31914.8568 -65472.9893 310.7821 -65249.8549 -65250.3754 311.4942 153.7792 180.9373 460022.3269 17.8118 17.2664 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 537000 WRITING COORDINATES TO DCD FILE AT STEP 537000 WRITING COORDINATES TO RESTART FILE AT STEP 537000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 537000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 537050 -505.997 -32.558 -24.2 -32.558 -112.968 -91.5965 -24.2 -91.5965 367.424 GPRESSURE: 537050 -518.887 1.99877 7.09573 21.8103 -12.8124 -97.7734 -147.884 -22.6868 331.707 PRESSAVG: 537050 -56.6472 4.93115 -49.4629 4.93115 38.1091 -0.358465 -49.4629 -0.358465 -84.6524 GPRESSAVG: 537050 -54.6513 -5.54937 -48.4068 15.2451 37.9648 6.97786 -54.3609 5.61189 -85.3333 ENERGY: 537050 2917.9129 12614.6936 6568.8390 260.9498 -121021.6270 1401.8223 0.0000 0.0000 31650.0003 -65607.4092 308.2030 -65382.3155 -65390.9022 309.5348 -83.8472 -66.6639 460892.4763 -34.3968 -34.0066 PRESSURE: 537100 -105.412 -164.104 -207.37 -164.104 -349.019 -171.974 -207.37 -171.974 96.7858 GPRESSURE: 537100 -62.5352 -223.254 -187.254 -74.389 -243.407 -19.7832 -256.841 -112.183 80.8398 PRESSAVG: 537100 31.402 -0.795674 -78.2612 -0.795674 71.8358 -40.4257 -78.2612 -40.4257 72.9701 GPRESSAVG: 537100 27.1232 -4.82127 -81.0682 6.89654 73.1031 -45.5938 -77.3132 -42.8904 75.4522 ENERGY: 537100 2867.2367 12504.3888 6522.8832 249.6439 -121056.2393 1446.1661 0.0000 0.0000 31729.0178 -65736.9028 308.9724 -65516.8820 -65509.5552 309.1102 -119.2149 -75.0341 460639.0953 58.7360 58.5595 PRESSURE: 537150 272.107 -251.474 177.412 -251.474 -48.36 -254.616 177.412 -254.616 -180.137 GPRESSURE: 537150 207.221 -312.396 208.991 -225.298 -18.7161 -250.998 242.492 -191.875 -139.394 PRESSAVG: 537150 26.2589 -50.8949 68.3229 -50.8949 -101.626 22.055 68.3229 22.055 -84.7306 GPRESSAVG: 537150 20.6515 -36.2516 72.6862 -55.5236 -102.673 22.7306 73.8444 16.453 -87.8847 ENERGY: 537150 2907.4938 12499.7761 6569.3083 258.8087 -121118.1475 1483.1236 0.0000 0.0000 31656.6782 -65742.9588 308.2680 -65523.0546 -65519.6535 308.8073 14.5365 16.3703 461343.0884 -53.3660 -56.6355 PRESSURE: 537200 -238.422 -238.816 384.139 -238.816 -142.556 -30.4023 384.139 -30.4023 -246.008 GPRESSURE: 537200 -175.161 -388.474 314.777 -199.205 -162.276 51.8816 378.496 -50.3457 -223.844 PRESSAVG: 537200 3.10525 1.72553 89.5675 1.72553 -48.4047 78.0073 89.5675 78.0073 -7.57696 GPRESSAVG: 537200 1.08015 -6.12835 94.3222 2.70924 -49.2041 71.0096 90.917 91.1273 -11.1723 ENERGY: 537200 2878.4510 12345.0774 6566.1935 267.5687 -120935.5505 1476.8680 0.0000 0.0000 31651.1282 -65750.2637 308.2139 -65530.2508 -65526.8493 309.1055 -208.9952 -187.0938 461030.5934 -17.6255 -19.7654 PRESSURE: 537250 30.9738 18.6305 149.658 18.6305 250.332 305.919 149.658 305.919 15.0937 GPRESSURE: 537250 93.2307 -146.528 136.19 -118.24 226.847 319.818 -21.7039 262.368 5.34192 PRESSAVG: 537250 11.4931 125.337 143.576 125.337 -48.3901 22.4608 143.576 22.4608 14.0583 GPRESSAVG: 537250 22.6066 126.975 140.883 127.269 -50.6332 35.7121 135.293 7.80222 8.64873 ENERGY: 537250 2784.4068 12303.9073 6520.8855 244.0432 -120978.7281 1645.1023 0.0000 0.0000 31706.3659 -65774.0171 308.7518 -65553.0108 -65551.6605 307.7622 98.7999 108.4732 460028.4347 -7.6129 -6.4593 PRESSURE: 537300 410.758 59.1941 110.567 59.1941 12.51 -95.0433 110.567 -95.0433 -19.089 GPRESSURE: 537300 435.564 120.899 9.00846 -19.1175 17.571 -122.837 180.506 -36.0061 37.1871 PRESSAVG: 537300 -35.3165 -106.094 55.7406 -106.094 -55.1341 -54.7239 55.7406 -54.7239 -47.4938 GPRESSAVG: 537300 -48.8673 -109.552 57.1316 -108.554 -52.3633 -55.7721 53.2076 -42.0638 -36.1471 ENERGY: 537300 2868.8415 12508.7501 6505.2137 269.3521 -121109.2526 1538.7047 0.0000 0.0000 31662.3091 -65756.0814 308.3228 -65532.4044 -65544.9829 308.2996 134.7262 163.4405 459498.8651 -45.9815 -45.7926 PRESSURE: 537350 -436.731 102.88 144.39 102.88 -332.313 55.0699 144.39 55.0699 32.3091 GPRESSURE: 537350 -295.266 78.3779 71.9487 53.6589 -280.442 74.4957 127.71 164.499 -59.7627 PRESSAVG: 537350 -11.9145 78.6399 113.723 78.6399 10.1782 57.0732 113.723 57.0732 -7.47154 GPRESSAVG: 537350 -9.70485 83.9157 114.192 79.9652 15.5125 49.4889 107.336 60.7827 -20.4362 ENERGY: 537350 2878.4541 12409.2731 6481.4200 253.0937 -120543.2721 1132.0690 0.0000 0.0000 31713.3029 -65675.6594 308.8194 -65455.4456 -65457.1560 309.1574 -245.5782 -211.8238 459999.0096 -3.0693 -4.8762 PRESSURE: 537400 142.525 33.9948 414.13 33.9948 -8.82041 335.625 414.13 335.625 -80.5471 GPRESSURE: 537400 46.4341 56.6898 440.092 -31.8521 -1.9492 295.567 455.842 345.964 90.5818 PRESSAVG: 537400 65.615 119.392 146.696 119.392 18.5095 -27.0383 146.696 -27.0383 -60.3186 GPRESSAVG: 537400 65.8178 111.684 143.75 126.049 10.1366 -26.5944 161.011 -33.8131 -48.9463 ENERGY: 537400 2901.3560 12285.9427 6532.2030 268.9456 -121105.7553 1476.9385 0.0000 0.0000 31921.0314 -65719.3381 310.8422 -65499.8172 -65497.3960 308.6922 17.7190 45.0222 459756.9728 7.9353 9.0027 PRESSURE: 537450 -40.3204 5.78702 123.698 5.78702 -230.278 -18.6503 123.698 -18.6503 130.446 GPRESSURE: 537450 89.0432 21.6764 67.8583 8.84704 -222.335 19.3576 111.12 -69.0265 153.469 PRESSAVG: 537450 91.4546 19.764 -32.923 19.764 49.2813 27.905 -32.923 27.905 10.9153 GPRESSAVG: 537450 94.0323 27.2693 -21.6366 1.90471 47.6303 28.5678 -37.5392 28.5444 17.8155 ENERGY: 537450 2970.4857 12432.1161 6485.4100 250.5973 -120932.9307 1518.0580 0.0000 0.0000 31649.0899 -65627.1736 308.1941 -65402.4301 -65420.9652 309.2397 -46.7172 6.7258 460355.0682 50.5504 53.1594 PRESSURE: 537500 137.438 -297.656 11.3136 -297.656 -267.798 -17.2532 11.3136 -17.2532 99.3657 GPRESSURE: 537500 141.375 -320.651 -40.8418 -237.399 -178.68 -61.908 -74.2302 15.9738 69.4004 PRESSAVG: 537500 -13.253 8.13098 54.1506 8.13098 -57.3359 -78.3414 54.1506 -78.3414 -8.3199 GPRESSAVG: 537500 -16.33 7.48199 48.8459 15.6158 -46.6266 -83.2896 43.7999 -85.2955 -19.5671 TIMING: 537500 CPU: 1002.76, 0.0283757/step Wall: 1002.76, 0.0283757/step, 1.69072 hours remaining, 81550 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: 537500 2907.3782 12401.0447 6524.1969 263.0396 -121007.4543 1358.5572 0.0000 0.0000 32019.7361 -65533.5016 311.8034 -65312.1284 -65314.8850 309.0380 -10.3315 10.6983 461231.7160 -26.3029 -27.5079 PRESSURE: 537550 -81.22 175.028 125.246 175.028 463.112 -83.5263 125.246 -83.5263 -364.31 GPRESSURE: 537550 10.6159 328.549 60.5748 193.143 396.656 -85.6503 28.4635 -133.478 -378.417 PRESSAVG: 537550 -168.515 -7.06242 31.2981 -7.06242 78.1238 -52.9484 31.2981 -52.9484 36.1458 GPRESSAVG: 537550 -152.117 -19.4973 14.3727 -12.9995 68.9836 -54.3718 45.1149 -39.2927 43.4471 ENERGY: 537550 2926.3501 12447.2406 6539.3768 263.7240 -121169.2266 1587.8893 0.0000 0.0000 31957.5496 -65447.0963 311.1978 -65226.0259 -65227.2761 309.9852 5.8608 9.6185 459716.1057 -18.0818 -13.2289 PRESSURE: 537600 -123.309 248.609 266.88 248.609 318.466 -200.12 266.88 -200.12 404.997 GPRESSURE: 537600 -155.658 143.07 347.835 286.272 333.706 -214.358 250.278 -361.265 486.502 PRESSAVG: 537600 20.215 60.4051 51.5133 60.4051 -26.3499 -50.2256 51.5133 -50.2256 35.7852 GPRESSAVG: 537600 10.7517 58.2986 60.0138 73.538 -15.2752 -37.6974 44.6804 -63.7655 28.81 ENERGY: 537600 2918.2468 12475.0585 6570.8950 257.1611 -121035.9223 1584.8881 0.0000 0.0000 31744.1182 -65485.5547 309.1195 -65259.3655 -65278.4816 310.7554 200.0513 221.5168 459417.6476 9.8834 8.0955 PRESSURE: 537650 -118.197 110.425 -40.2884 110.425 125.943 -163.349 -40.2884 -163.349 -64.789 GPRESSURE: 537650 -86.9728 267.923 -65.8822 -0.501099 69.5873 -43.7632 123.283 -245.954 21.907 PRESSAVG: 537650 3.7901 -34.7672 -8.41006 -34.7672 115.159 -54.1548 -8.41006 -54.1548 47.0945 GPRESSAVG: 537650 1.264 -28.0685 -6.00532 -44.0507 108.43 -56.6349 -7.68503 -54.9139 61.2877 ENERGY: 537650 2827.6885 12626.9991 6526.3806 251.5337 -120838.4743 1521.8577 0.0000 0.0000 31652.9799 -65431.0347 308.2320 -65207.6597 -65214.0272 309.7875 -19.0145 1.5071 459689.4968 55.3478 56.9938 PRESSURE: 537700 218.229 -82.3334 -47.2095 -82.3334 13.8113 -145.974 -47.2095 -145.974 -184.409 GPRESSURE: 537700 256.064 -134.68 72.9906 -145.089 -38.074 -113.654 -67.9477 -167.333 -72.4654 PRESSAVG: 537700 43.3839 83.9414 56.1885 83.9414 -101.123 89.5118 56.1885 89.5118 -40.1889 GPRESSAVG: 537700 50.7431 80.2147 53.2948 74.9572 -97.6019 84.5687 64.267 80.445 -48.0339 ENERGY: 537700 2869.2768 12505.2174 6492.7727 255.4492 -120801.4142 1632.4829 0.0000 0.0000 31681.8629 -65364.3525 308.5132 -65146.7822 -65130.6264 309.1316 15.8770 48.5081 460987.0304 -32.6426 -31.6309 PRESSURE: 537750 -135.039 -20.2693 62.8706 -20.2693 288.601 274.781 62.8706 274.781 391.276 GPRESSURE: 537750 -31.554 -75.5068 -33.4667 -42.1083 383.652 338.391 109.46 141.336 317.418 PRESSAVG: 537750 -6.24936 15.5307 -26.5262 15.5307 43.1861 -13.2599 -26.5262 -13.2599 50.4165 GPRESSAVG: 537750 -6.10499 16.0646 -27.1446 8.84396 40.4198 -17.2095 -31.6041 -2.80304 47.4316 ENERGY: 537750 2859.2510 12467.1013 6545.8056 263.9591 -121043.9138 1633.0718 0.0000 0.0000 31915.4117 -65359.3132 310.7875 -65136.9986 -65138.4733 309.6428 181.6128 223.1720 460690.9005 29.1177 27.2488 PRESSURE: 537800 145.762 84.4098 248.814 84.4098 -189.524 -125.512 248.814 -125.512 -748.276 GPRESSURE: 537800 31.1774 35.4017 200.457 97.5591 -165.03 -69.5891 224.653 -149.171 -580.725 PRESSAVG: 537800 -12.156 -52.8769 166.154 -52.8769 73.9697 -9.93063 166.154 -9.93063 5.55055 GPRESSAVG: 537800 -14.54 -53.6172 167.049 -33.4996 71.3534 -7.61749 168.114 -10.7745 6.93303 ENERGY: 537800 2888.6460 12428.1048 6562.4108 252.8184 -120513.2478 1273.1716 0.0000 0.0000 31698.9893 -65409.1067 308.6800 -65187.5915 -65182.8265 309.2485 -264.0129 -238.1927 461451.9884 22.4547 21.2488 PRESSURE: 537850 -131.423 26.113 -4.33526 26.113 98.9551 56.146 -4.33526 56.146 -221.334 GPRESSURE: 537850 -66.7167 122.927 -46.6748 -33.9993 24.8825 -33.1813 -26.7192 142.36 -177.109 PRESSAVG: 537850 -47.1301 -92.7924 97.0887 -92.7924 -47.8504 -53.936 97.0887 -53.936 -94.6749 GPRESSAVG: 537850 -44.0817 -96.926 95.7491 -98.1573 -54.5835 -49.63 92.6391 -51.617 -89.3459 ENERGY: 537850 2897.4821 12572.9865 6424.9768 256.4448 -120902.1921 1474.0584 0.0000 0.0000 31986.9418 -65289.3017 311.4841 -65070.1871 -65056.0386 310.2622 -84.6004 -72.9811 461116.9472 -63.2185 -62.6704 PRESSURE: 537900 -50.9741 40.4424 187.782 40.4424 -582.363 -38.0612 187.782 -38.0612 410.931 GPRESSURE: 537900 68.1437 -34.3597 115.713 50.3396 -510.501 3.19576 157.26 2.54659 283.195 PRESSAVG: 537900 46.3563 32.3246 -34.4347 32.3246 7.71162 85.1309 -34.4347 85.1309 85.8443 GPRESSAVG: 537900 52.4059 28.9174 -42.2511 39.213 9.22439 80.5113 -21.262 83.5838 78.4395 ENERGY: 537900 2871.5593 12480.3031 6550.3797 242.3818 -120552.6854 1289.7393 0.0000 0.0000 31893.5554 -65224.7668 310.5747 -64998.6142 -65014.1265 310.2485 -74.1353 -53.0541 460716.4641 46.6374 46.6899 PRESSURE: 537950 237.27 -91.2981 -53.6211 -91.2981 -313.531 -128.31 -53.6211 -128.31 -112.598 GPRESSURE: 537950 172.938 -48.4021 -99.2538 45.2188 -197.81 -74.4076 -26.391 -77.9929 -61.5203 PRESSAVG: 537950 29.9571 -7.69015 -14.0465 -7.69015 -29.6583 -4.15066 -14.0465 -4.15066 -55.0151 GPRESSAVG: 537950 29.3067 -1.82394 -4.47053 -7.53394 -16.1685 -2.69913 -20.4576 4.11019 -61.1738 ENERGY: 537950 2915.9648 12392.6138 6531.5444 264.0680 -120874.5006 1626.4831 0.0000 0.0000 31955.1628 -65188.6638 311.1746 -64965.8591 -64969.6036 310.4117 -62.9529 -28.7974 460378.7566 -18.2388 -16.0118 WRITING COORDINATES TO DCD FILE AT STEP 538000 WRITING COORDINATES TO RESTART FILE AT STEP 538000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 538000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 538000 87.8695 -86.7256 140.178 -86.7256 -109.445 -86.255 140.178 -86.255 -30.3397 GPRESSURE: 538000 175.012 -264.371 212.259 -71.2707 -161.657 -102.521 56.4569 27.2559 3.45439 PRESSAVG: 538000 -12.7322 -65.3491 125.133 -65.3491 49.1961 52.6961 125.133 52.6961 73.3172 GPRESSAVG: 538000 -16.8427 -70.9825 116.393 -63.433 40.8549 35.0717 122.599 56.8998 84.4808 TIMING: 538000 CPU: 1016.87, 0.0282008/step Wall: 1016.87, 0.0282007/step, 1.67638 hours remaining, 81681 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: 538000 2947.6685 12432.6785 6466.7620 258.2570 -120632.0916 1530.1096 0.0000 0.0000 31872.9991 -65123.6168 310.3745 -64905.4632 -64892.5645 310.8561 -17.3049 5.6031 460585.0467 36.5937 36.1644 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 538000 PRESSURE: 538050 -236.591 285.938 254.43 285.938 -191.622 -40.7621 254.43 -40.7621 160.497 GPRESSURE: 538050 -224.452 303.766 280.243 87.838 -160.918 -42.3875 296.807 15.7902 148.407 PRESSAVG: 538050 -21.7294 11.1394 131.95 11.1394 -33.1225 5.85545 131.95 5.85545 -15.6134 GPRESSAVG: 538050 -10.7109 7.03651 130.436 -2.2162 -34.1973 14.0026 136.637 11.1281 -20.1788 ENERGY: 538050 2916.9580 12547.1297 6537.5585 251.9543 -120411.1350 1162.0518 0.0000 0.0000 32005.2007 -64990.2820 311.6619 -64768.0833 -64772.1357 311.6386 -89.2386 -78.9876 461327.6340 -23.4884 -21.6957 PRESSURE: 538100 42.7242 239.32 5.54594 239.32 80.4294 50.9256 5.54594 50.9256 -277.795 GPRESSURE: 538100 5.38087 248.38 2.60975 380.177 150.496 44.7281 -59.6615 -24.5517 -257.503 PRESSAVG: 538100 28.2913 7.13526 78.0564 7.13526 -47.1177 14.2754 78.0564 14.2754 -108.078 GPRESSAVG: 538100 22.0249 4.61556 87.5731 11.8509 -39.8179 25.2674 68.7559 6.63731 -101.589 ENERGY: 538100 2922.6414 12462.6796 6512.6623 254.1955 -120646.0024 1372.4099 0.0000 0.0000 32157.0809 -64964.3328 313.1408 -64738.7141 -64752.9198 312.5515 -51.5472 -33.8754 460271.0411 -42.3015 -39.7939 PRESSURE: 538150 -628.141 -153.007 186.079 -153.007 -233.674 -204.095 186.079 -204.095 -443.724 GPRESSURE: 538150 -541.802 -274.898 177.276 -187.194 -304.629 -111.639 210.064 -255.474 -376.041 PRESSAVG: 538150 58.4502 13.6291 63.9468 13.6291 24.0649 -26.6183 63.9468 -26.6183 42.2426 GPRESSAVG: 538150 64.5324 22.4423 59.2444 23.509 17.5963 -27.1245 71.6966 -20.3667 40.1404 ENERGY: 538150 2896.1814 12359.5279 6546.3372 274.9517 -120104.4157 1109.1772 0.0000 0.0000 31938.6267 -64979.6136 311.0136 -64755.7858 -64763.8717 311.5161 -435.1798 -407.4907 461369.5375 41.5859 40.7564 PRESSURE: 538200 -101.41 -206.239 78.4007 -206.239 -118.77 270.529 78.4007 270.529 -66.0939 GPRESSURE: 538200 -8.85983 -228.07 61.4641 -85.1996 -50.5738 264.165 57.7094 190.817 -149.805 PRESSAVG: 538200 -47.7068 -27.0837 -6.69925 -27.0837 36.6988 26.9892 -6.69925 26.9892 -66.6061 GPRESSAVG: 538200 -44.5643 -30.3334 -5.84291 -32.4596 38.0616 23.3562 -6.18924 29.2901 -67.1058 ENERGY: 538200 2882.1348 12474.5682 6529.4323 258.1035 -120452.2253 1383.1737 0.0000 0.0000 31839.6054 -65085.2073 310.0493 -64857.7846 -64877.4460 311.0272 -95.4249 -69.7460 461265.9940 -25.8714 -24.5362 PRESSURE: 538250 45.8422 64.4633 -223.569 64.4633 -45.6667 -72.9336 -223.569 -72.9336 -197.149 GPRESSURE: 538250 156.749 214.836 -19.6875 21.1676 -169.136 -118.743 -97.4846 170.554 -162.706 PRESSAVG: 538250 50.4718 -36.701 -27.42 -36.701 -21.8876 48.8212 -27.42 48.8212 -6.40735 GPRESSAVG: 538250 50.7369 -22.9653 -11.869 -41.5877 -21.6882 44.5807 -27.8206 48.4845 -13.323 ENERGY: 538250 2985.1315 12509.4766 6529.8028 268.3610 -120709.4270 1500.8782 0.0000 0.0000 31948.5842 -64967.1926 311.1105 -64749.4328 -64732.0125 310.4985 -65.6577 -58.3643 461181.7135 7.3923 5.2419 PRESSURE: 538300 -154.533 148.64 76.1649 148.64 -530.531 -250.686 76.1649 -250.686 246.583 GPRESSURE: 538300 -175.307 201.077 17.8791 177.59 -525.559 -387.056 33.7474 -146.856 354.705 PRESSAVG: 538300 41.5154 8.96131 3.96707 8.96131 -33.7131 30.466 3.96707 30.466 -55.2984 GPRESSAVG: 538300 36.9017 -4.40323 -5.43092 15.8151 -39.5852 31.8618 16.3013 36.1406 -55.2345 ENERGY: 538300 2880.0120 12504.2393 6490.3218 259.9323 -120495.7692 1453.6392 0.0000 0.0000 31967.5189 -64940.1057 311.2949 -64716.9637 -64719.9697 310.4072 -146.1604 -115.3869 461287.4375 -15.8320 -19.3060 PRESSURE: 538350 -8.07431 -196.972 189.564 -196.972 148.858 -168.001 189.564 -168.001 -175.312 GPRESSURE: 538350 38.3245 -115.939 187.063 -237.405 55.7365 -108.554 42.7283 -130.737 -104.674 PRESSAVG: 538350 4.05013 2.93714 -38.4407 2.93714 -13.1654 57.9152 -38.4407 57.9152 64.5249 GPRESSAVG: 538350 6.65221 0.683168 -35.4311 -1.2422 -16.9116 63.3663 -50.8239 51.1633 63.4707 ENERGY: 538350 2963.3357 12592.4811 6480.0888 267.2084 -120247.8550 1196.7699 0.0000 0.0000 32002.0960 -64745.8753 311.6316 -64524.1414 -64522.0171 311.0655 -11.5093 -3.5378 461111.0729 18.4699 17.7371 LDB: TIME 1034.35 LOAD: AVG 2.55781 MAX 2.68837 PROXIES: TOTAL 426 MAXPE 7 MAXPATCH 8 None 0.650835 LDB: TIME 1034.35 LOAD: AVG 2.55781 MAX 2.60861 PROXIES: TOTAL 446 MAXPE 9 MAXPATCH 9 Refine 0.650835 PRESSURE: 538400 286.959 -202.163 -8.89522 -202.163 314.816 -3.02714 -8.89522 -3.02714 327.262 GPRESSURE: 538400 309.7 -119.939 148.403 -79.1471 332.979 -29.8898 -9.8792 -47.3795 347.817 PRESSAVG: 538400 28.2159 -41.8842 29.7608 -41.8842 -38.9818 -136.536 29.7608 -136.536 -105.22 GPRESSAVG: 538400 16.2853 -35.1549 29.9913 -41.5373 -30.987 -133.998 37.7136 -133.556 -96.4085 ENERGY: 538400 2947.7850 12509.2093 6541.2828 277.5317 -120590.8344 1524.6483 0.0000 0.0000 32013.0231 -64777.3542 311.7380 -64554.8565 -64552.8017 311.2618 309.6791 330.1653 461548.4837 -38.6620 -37.0367 PRESSURE: 538450 -34.0566 -279.694 -55.0131 -279.694 -99.1842 -67.1133 -55.0131 -67.1133 4.58312 GPRESSURE: 538450 -61.512 -193.797 -25.7709 -358.397 -45.2273 -35.7923 -158.295 -26.1542 36.4445 PRESSAVG: 538450 -80.7249 -63.0683 -35.5358 -63.0683 70.0574 -9.97336 -35.5358 -9.97336 55.9164 GPRESSAVG: 538450 -78.5013 -64.3315 -26.5468 -63.0668 68.6246 -7.15352 -40.7241 -16.2259 54.0118 ENERGY: 538450 2888.6449 12496.9522 6469.4405 271.7297 -120350.9827 1351.8851 0.0000 0.0000 31993.8657 -64878.4646 311.5515 -64655.3932 -64654.1215 311.2429 -42.8859 -23.4316 462249.8743 15.0830 14.7117 PRESSURE: 538500 273.302 -71.6508 12.8773 -71.6508 -43.7263 -126.842 12.8773 -126.842 -551.49 GPRESSURE: 538500 221.353 -119.115 -101.079 -21.0444 -26.3189 -184.456 -173.109 -254.808 -513.1 PRESSAVG: 538500 34.1393 -76.9543 176.62 -76.9543 -87.0637 -83.5641 176.62 -83.5641 -46.199 GPRESSAVG: 538500 31.332 -76.4859 168.864 -73.6816 -78.7096 -84.4119 184.521 -74.6128 -53.2016 TIMING: 538500 CPU: 1030.99, 0.0282474/step Wall: 1030.99, 0.0282474/step, 1.67523 hours remaining, 81492 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: 538500 2878.2572 12488.0234 6563.2116 271.5243 -120465.9823 1447.0772 0.0000 0.0000 31854.7688 -64963.1198 310.1970 -64737.5289 -64744.5766 310.9919 -107.3050 -106.0221 461050.9254 -33.0411 -33.5264 PRESSURE: 538550 -550.397 -189.665 -133.638 -189.665 95.0803 -520.038 -133.638 -520.038 163.242 GPRESSURE: 538550 -370.247 -262.079 -73.6047 -252.771 -30.8716 -487.354 -199.827 -474.929 162.325 PRESSAVG: 538550 78.342 -55.0651 -9.0503 -55.0651 15.274 -47.7064 -9.0503 -47.7064 -78.343 GPRESSAVG: 538550 84.5588 -64.1823 -9.8101 -49.2081 6.41668 -52.2302 -10.3193 -52.6122 -65.7652 ENERGY: 538550 2960.1205 12451.9535 6520.0682 274.6973 -120695.9006 1488.0606 0.0000 0.0000 31994.9443 -65006.0563 311.5620 -64783.3357 -64780.2465 311.6817 -97.3584 -79.5980 461463.0761 5.0910 8.4034 PRESSURE: 538600 250.857 129.535 78.7131 129.535 426.158 -133.822 78.7131 -133.822 128.088 GPRESSURE: 538600 343.286 -54.9533 -34.3877 213.942 386.98 -81.5338 -57.1284 -139.786 158.037 PRESSAVG: 538600 53.915 40.6936 4.45848 40.6936 24.4351 -3.86711 4.45848 -3.86711 -12.9191 GPRESSAVG: 538600 59.9771 40.0184 11.8828 35.2266 25.6728 11.5787 -1.8307 1.71316 -11.9604 ENERGY: 538600 2900.4985 12440.9638 6525.9396 263.3593 -120824.5956 1677.3852 0.0000 0.0000 31872.6261 -65143.8231 310.3709 -64917.8868 -64929.7077 311.3006 268.3675 296.1008 461551.1556 21.8103 24.5632 PRESSURE: 538650 -265.555 -80.5205 -70.2504 -80.5205 -375.557 229.324 -70.2504 229.324 76.8007 GPRESSURE: 538650 -259.214 -26.0737 4.85289 -44.4642 -379.675 349.162 -165.587 203.094 159.265 PRESSAVG: 538650 -55.0695 -31.6861 -87.9567 -31.6861 -41.2669 1.38265 -87.9567 1.38265 -84.9059 GPRESSAVG: 538650 -57.4011 -32.0671 -99.5606 -34.3792 -38.217 -8.45878 -89.3356 14.6115 -81.6203 ENERGY: 538650 2872.7707 12542.1874 6503.1258 257.6835 -120632.9237 1457.5496 0.0000 0.0000 31868.6233 -65130.9834 310.3319 -64912.1283 -64899.9587 310.5082 -188.1036 -159.8747 461907.4654 -60.4141 -59.0795 PRESSURE: 538700 -49.4886 -130.709 65.0183 -130.709 -303.85 321.629 65.0183 321.629 -247.186 GPRESSURE: 538700 -15.6221 -94.8806 199.984 8.70109 -198.437 108.297 88.5335 305.515 -267.689 PRESSAVG: 538700 -13.6746 -142.187 33.67 -142.187 5.51018 96.8615 33.67 96.8615 -62.4138 GPRESSAVG: 538700 -12.5254 -134.743 38.5833 -144.913 10.3018 84.2307 37.4266 80.5317 -66.6037 ENERGY: 538700 2944.7305 12527.2624 6506.8720 275.5572 -120632.6831 1301.1686 0.0000 0.0000 31787.2655 -65289.8270 309.5396 -65066.8869 -65068.2916 310.3021 -200.1748 -160.5825 461496.2293 -23.5261 -22.9425 PRESSURE: 538750 15.9349 51.3825 -61.4976 51.3825 -41.0802 -315.608 -61.4976 -315.608 -150.219 GPRESSURE: 538750 -0.792968 122.851 13.8583 -56.8164 -27.6351 -324.035 -289.687 -283.938 -74.1784 PRESSAVG: 538750 -149.212 6.31688 -0.913632 6.31688 -8.99554 -21.595 -0.913632 -21.595 -1.64051 GPRESSAVG: 538750 -141.833 7.04705 -0.675257 13.5884 -11.4849 -13.3587 -11.1573 -6.93913 -8.09348 ENERGY: 538750 2912.5053 12484.3929 6529.1913 255.2481 -120476.8515 1262.2571 0.0000 0.0000 31845.4767 -65187.7801 310.1065 -64967.4140 -64963.0114 309.6321 -58.4549 -34.2022 461664.7364 -53.2826 -53.8037 PRESSURE: 538800 -193.232 274.252 -157.252 274.252 29.5141 -183.874 -157.252 -183.874 -449.246 GPRESSURE: 538800 -76.7188 168.825 -195.552 167.844 12.5035 -251.445 -160.658 -154.964 -388.351 PRESSAVG: 538800 3.36034 -42.7797 -23.0863 -42.7797 1.64332 -69.7854 -23.0863 -69.7854 -24.9915 GPRESSAVG: 538800 5.95495 -43.1136 -14.2824 -41.1955 -0.377731 -68.0743 -13.2551 -74.6538 -23.6103 ENERGY: 538800 2856.8882 12419.4377 6516.3151 267.2922 -120425.9348 1388.3029 0.0000 0.0000 31756.1718 -65221.5269 309.2368 -64997.0760 -65006.3003 310.9119 -204.3210 -150.8555 461427.2041 -6.6626 -6.0110 PRESSURE: 538850 -243.003 19.6501 36.9369 19.6501 52.4 26.3657 36.9369 26.3657 88.6202 GPRESSURE: 538850 -219.278 114.211 -57.8361 21.587 154.017 -98.5281 3.15648 103.009 49.9894 PRESSAVG: 538850 119.158 27.7243 19.42 27.7243 -53.6456 -13.4473 19.42 -13.4473 -54.4131 GPRESSAVG: 538850 111.956 42.2181 5.15002 16.0234 -47.3638 -24.4685 20.1775 -8.25914 -53.1804 ENERGY: 538850 2890.5906 12461.6116 6569.7499 248.5220 -120737.0640 1533.6510 0.0000 0.0000 31653.0898 -65379.8492 308.2331 -65157.9773 -65155.7657 310.2810 -33.9943 -5.0905 460942.5517 3.6997 3.8041 PRESSURE: 538900 -202.4 -41.4918 -147.411 -41.4918 -100.396 29.0966 -147.411 29.0966 -273.641 GPRESSURE: 538900 -164.294 -203.199 -30.9941 -39.9892 -112.854 -44.0161 -166.112 21.7294 -166.145 PRESSAVG: 538900 26.5013 -44.7244 -0.0788634 -44.7244 104.529 -37.3944 -0.0788634 -37.3944 48.9578 GPRESSAVG: 538900 29.7121 -59.4686 4.34352 -27.8948 100.074 -29.2808 -7.20539 -44.5429 48.2133 ENERGY: 538900 2899.3082 12345.5479 6531.7288 266.9442 -120736.2624 1447.2177 0.0000 0.0000 31751.8594 -65493.6561 309.1949 -65271.9433 -65273.6180 309.0909 -192.1455 -147.7644 461079.8169 59.9961 59.3333 PRESSURE: 538950 363.823 -214.275 -197.825 -214.275 -62.4143 -1.6353 -197.825 -1.6353 281.906 GPRESSURE: 538950 339.635 -216.634 -26.6561 -16.2246 25.7465 -1.05483 -104.258 -59.2149 305.732 PRESSAVG: 538950 -0.631703 8.57308 22.1119 8.57308 7.74361 30.5817 22.1119 30.5817 8.22925 GPRESSAVG: 538950 3.49966 2.08169 27.6481 0.703667 0.08308 26.5499 31.1951 34.1186 16.8485 ENERGY: 538950 2858.9843 12446.7265 6534.1066 274.8913 -120792.3619 1422.3196 0.0000 0.0000 31792.5384 -65462.7952 309.5910 -65241.4399 -65241.3566 309.3295 194.4384 223.7042 462371.5518 5.1137 6.8104 PRESSURE: 539000 118.534 -68.3402 52.1973 -68.3402 -30.5577 -100.948 52.1973 -100.948 -293.07 GPRESSURE: 539000 81.0853 -101.457 -32.6706 -50.9616 52.3149 -103.376 0.242334 -135.628 -230.841 PRESSAVG: 539000 -0.195652 -65.9595 125.53 -65.9595 -25.8198 -70.0036 125.53 -70.0036 -26.9159 GPRESSAVG: 539000 -9.86928 -58.0593 128.523 -64.5845 -13.7985 -73.3695 134.53 -73.1856 -28.3683 TIMING: 539000 CPU: 1044.91, 0.0278326/step Wall: 1044.91, 0.0278326/step, 1.64676 hours remaining, 81682 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: 539000 2895.4007 12385.1308 6496.9679 252.8167 -120931.8854 1442.6159 0.0000 0.0000 31919.4723 -65539.4811 310.8270 -65317.6781 -65320.4379 309.8077 -68.3646 -32.4802 460185.0519 -17.6438 -17.3454 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 539000 WRITING COORDINATES TO DCD FILE AT STEP 539000 WRITING COORDINATES TO RESTART FILE AT STEP 539000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 539000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 539050 215.782 184.591 31.6804 184.591 -125.715 122.827 31.6804 122.827 23.3257 GPRESSURE: 539050 355.61 184.966 9.84313 184.014 -329.083 66.2542 15.7403 2.81978 116.979 PRESSAVG: 539050 -89.9069 122.041 -4.3615 122.041 75.3088 -77.6928 -4.3615 -77.6928 66.4694 GPRESSAVG: 539050 -87.6042 115.508 -12.8912 120.535 63.52 -69.3777 -2.81944 -82.6017 70.6675 ENERGY: 539050 2845.3192 12428.4737 6558.4229 262.5287 -120699.0662 1372.9787 0.0000 0.0000 31774.0255 -65457.3176 309.4107 -65235.5549 -65237.0041 309.4783 37.7978 47.8354 461099.3394 17.2905 15.5278 PRESSURE: 539100 -493.364 -160.63 -286.738 -160.63 41.5857 158.456 -286.738 158.456 -43.1448 GPRESSURE: 539100 -416.665 -154.17 -242.664 -216.617 128.637 144.109 -195.868 89.0693 -128.163 PRESSAVG: 539100 -20.8664 62.1794 4.208 62.1794 21.956 36.6259 4.208 36.6259 42.3913 GPRESSAVG: 539100 -20.0112 62.2687 5.18114 71.3334 23.6124 29.8794 2.44757 40.5454 36.3531 ENERGY: 539100 2921.4524 12440.4350 6486.1066 251.2753 -120860.1679 1499.8448 0.0000 0.0000 31719.7775 -65541.2764 308.8824 -65322.6793 -65309.0922 309.2317 -164.9743 -138.7305 460438.9347 14.4936 13.3181 PRESSURE: 539150 -39.3828 -163.878 291.299 -163.878 -319.423 96.0412 291.299 96.0412 57.1758 GPRESSURE: 539150 -0.936762 -212.171 35.8909 -118.32 -242.765 6.99527 189.669 110.839 28.2684 PRESSAVG: 539150 6.79225 -2.73395 -48.0427 -2.73395 -65.5482 23.8812 -48.0427 23.8812 22.3613 GPRESSAVG: 539150 4.0909 7.75575 -45.6594 -0.476516 -63.8236 30.6708 -51.4946 22.8702 18.5176 ENERGY: 539150 2856.8493 12352.6175 6575.2355 249.4341 -120694.8299 1308.7255 0.0000 0.0000 31829.5630 -65522.4049 309.9515 -65299.6907 -65302.4220 309.7728 -100.5435 -71.8112 460559.4794 -12.1316 -13.7384 PRESSURE: 539200 -331.058 -249.236 37.7143 -249.236 85.1304 -173.754 37.7143 -173.754 -417.956 GPRESSURE: 539200 -236.226 -182.092 85.5694 -212.057 -2.56009 -130.624 177.947 -295.066 -339.986 PRESSAVG: 539200 -10.4942 -87.3141 82.2285 -87.3141 -33.8423 -97.1132 82.2285 -97.1132 -84.9465 GPRESSAVG: 539200 -16.8829 -95.4067 82.9399 -94.8796 -34.2511 -90.0852 80.2188 -94.3725 -76.8971 ENERGY: 539200 2861.3639 12411.3646 6514.3005 273.1600 -120827.5229 1461.0140 0.0000 0.0000 31818.7980 -65487.5219 309.8467 -65266.7227 -65265.1124 309.3031 -221.2947 -192.9241 460818.4971 -43.0943 -42.6771 PRESSURE: 539250 630.041 -252.993 -56.155 -252.993 6.92512 36.1745 -56.155 36.1745 356.328 GPRESSURE: 539250 684.22 -173.751 -56.4476 -84.5152 35.1041 -87.8182 51.0063 4.51146 303.134 PRESSAVG: 539250 -22.8141 -16.9041 20.3082 -16.9041 1.69294 13.9476 20.3082 13.9476 15.1001 GPRESSAVG: 539250 -15.925 -20.5096 26.3587 -5.20719 2.98414 13.2353 25.2321 22.381 7.63369 ENERGY: 539250 2896.9790 12532.5637 6554.0497 256.2982 -120888.6250 1508.6543 0.0000 0.0000 31644.8080 -65495.2722 308.1524 -65273.1670 -65276.6531 309.6126 331.0981 340.8193 460166.2104 -2.0070 -1.7691 PRESSURE: 539300 319.231 46.3778 -505.626 46.3778 54.4757 140.808 -505.626 140.808 233.543 GPRESSURE: 539300 355.657 69.1475 -434.377 -85.2821 120.548 25.3816 -495.299 156.944 186.88 PRESSAVG: 539300 63.9833 44.3658 -11.2356 44.3658 -34.0942 35.3466 -11.2356 35.3466 -24.3232 GPRESSAVG: 539300 58.6089 54.5151 -17.119 31.9049 -29.2071 31.1642 -14.4247 39.4343 -21.5445 ENERGY: 539300 2891.8593 12483.5388 6561.3524 278.1125 -121379.8367 1650.4809 0.0000 0.0000 32001.4290 -65513.0638 311.6251 -65296.4165 -65277.7941 310.1522 202.4166 221.0284 459847.3437 1.8553 2.6191 PRESSURE: 539350 152.729 -85.1106 74.0118 -85.1106 6.72082 -187.751 74.0118 -187.751 193.393 GPRESSURE: 539350 300.36 -78.0497 134.063 2.23096 -46.4165 -1.04778 37.0047 -184.259 164.979 PRESSAVG: 539350 -53.8442 -26.0634 109.516 -26.0634 -57.7381 150.473 109.516 150.473 29.4351 GPRESSAVG: 539350 -50.4694 -25.28 104.322 -28.8604 -61.0014 164.992 112.725 146.435 30.9997 ENERGY: 539350 2908.6111 12421.4618 6601.2812 274.7913 -121016.4909 1575.2678 0.0000 0.0000 31648.7853 -65586.2924 308.1911 -65364.2675 -65366.8833 309.7279 117.6140 139.6409 460558.9881 -27.3824 -26.8237 PRESSURE: 539400 -253.079 378.997 212.011 378.997 -92.2558 405.556 212.011 405.556 -145.281 GPRESSURE: 539400 -201.75 386.056 -0.199605 283.183 -3.04215 176.228 251.435 467.221 -146.587 PRESSAVG: 539400 37.8369 56.2633 100.033 56.2633 6.88651 28.5569 100.033 28.5569 45.5056 GPRESSAVG: 539400 34.8737 43.8865 99.7531 65.4675 3.11339 22.0615 100.989 17.8498 40.669 ENERGY: 539400 2860.9781 12510.6211 6517.8564 256.4235 -120833.6556 1389.4152 0.0000 0.0000 31854.7258 -65443.6355 310.1966 -65222.1200 -65223.7824 309.1080 -163.5384 -117.1263 461055.1920 30.0763 26.2187 PRESSURE: 539450 123.334 -14.9029 71.1412 -14.9029 101.702 220.966 71.1412 220.966 -5.92537 GPRESSURE: 539450 169.212 -7.68638 112.095 27.9787 165.092 195.046 138.44 328.251 -18.4227 PRESSAVG: 539450 21.6615 -45.6812 182.201 -45.6812 -15.3762 116.218 182.201 116.218 -29.332 GPRESSAVG: 539450 20.9026 -38.3426 181.77 -41.1766 -19.5863 116.022 177.405 116.848 -28.6956 ENERGY: 539450 2879.5543 12472.1258 6544.9201 254.1546 -121014.7901 1468.2997 0.0000 0.0000 31888.8493 -65506.8863 310.5288 -65283.5401 -65286.3067 309.3245 73.0368 105.2936 460341.7494 -7.6822 -9.1264 PRESSURE: 539500 -346.985 -4.78279 194.227 -4.78279 -194.805 -100.459 194.227 -100.459 69.4684 GPRESSURE: 539500 -237.104 -6.50555 130.382 20.6147 -256.417 -11.961 249.915 -68.0876 112.585 PRESSAVG: 539500 13.1105 97.4986 76.5173 97.4986 -21.0474 -52.4946 76.5173 -52.4946 63.5133 GPRESSAVG: 539500 22.0399 82.1607 71.0702 101.308 -25.1547 -56.7084 81.2447 -45.9536 59.3734 TIMING: 539500 CPU: 1058.97, 0.0281241/step Wall: 1058.97, 0.0281241/step, 1.66011 hours remaining, 81495 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: 539500 2924.3637 12450.5643 6558.0125 263.3095 -120853.9500 1397.4684 0.0000 0.0000 31898.2841 -65361.9474 310.6207 -65137.3103 -65146.9783 311.0213 -157.4407 -126.9787 460627.7078 18.5255 18.7529 PRESSURE: 539550 -85.3566 -145.164 -11.1165 -145.164 -85.8047 -17.1751 -11.1165 -17.1751 -44.336 GPRESSURE: 539550 -71.2037 -60.6149 -77.2163 -180.419 -67.9051 -104.094 -169.307 135.259 67.8949 PRESSAVG: 539550 -47.5104 71.7373 181.047 71.7373 33.548 -46.8802 181.047 -46.8802 -59.5748 GPRESSAVG: 539550 -56.3973 83.2478 185.951 63.762 37.6872 -48.4703 174.122 -47.9163 -50.0301 ENERGY: 539550 2913.5917 12503.9605 6572.0691 251.8191 -120843.4996 1436.8543 0.0000 0.0000 31835.7775 -65329.4273 310.0120 -65112.5434 -65092.4709 310.1993 -71.8324 -23.7380 460855.6643 -24.5124 -22.9134 PRESSURE: 539600 -236.888 109.259 -11.2958 109.259 -375.392 -179.802 -11.2958 -179.802 312.364 GPRESSURE: 539600 -158.232 71.6138 40.5453 51.6864 -371.565 -188.611 -56.0286 -192.53 306.69 PRESSAVG: 539600 113.04 -44.6533 3.81335 -44.6533 62.709 -76.4526 3.81335 -76.4526 43.0506 GPRESSAVG: 539600 107.972 -55.2774 5.56138 -40.7538 62.2478 -76.9323 -3.75489 -78.4795 40.8418 ENERGY: 539600 2859.1487 12644.9827 6544.0815 269.5898 -121307.9326 1631.6070 0.0000 0.0000 31988.3734 -65370.1495 311.4980 -65148.5375 -65143.9204 310.7839 -99.9722 -74.3691 460080.2178 72.9332 70.3539 PRESSURE: 539650 416.598 119.869 108.917 119.869 396.666 -18.959 108.917 -18.959 733.042 GPRESSURE: 539650 443.401 122.348 126.67 140.505 348.497 94.4657 258.103 -123.665 794.714 PRESSAVG: 539650 25.6985 55.8833 142.768 55.8833 -38.2417 7.04235 142.768 7.04235 43.9241 GPRESSAVG: 539650 24.7716 64.1504 124.823 61.6291 -31.3215 11.3903 164.307 -8.0061 37.7375 ENERGY: 539650 2924.1458 12410.5229 6526.1289 246.4117 -121063.9075 1672.4418 0.0000 0.0000 31790.1949 -65494.0616 309.5682 -65271.3095 -65272.0094 310.1658 515.4355 528.8709 459208.8652 10.4603 10.3958 PRESSURE: 539700 -18.9357 -47.9539 62.6681 -47.9539 139.82 -152.251 62.6681 -152.251 -116.705 GPRESSURE: 539700 -25.7068 -9.18013 11.9786 87.2702 217.266 -167.329 169.746 -118.65 -138.92 PRESSAVG: 539700 -74.2697 47.6307 103.759 47.6307 102.002 -69.7945 103.759 -69.7945 88.8104 GPRESSAVG: 539700 -73.0409 47.253 116.454 40.8701 95.3674 -70.3494 93.4392 -61.9842 96.6268 ENERGY: 539700 2899.5620 12453.3991 6567.9844 255.9476 -120854.2235 1380.3013 0.0000 0.0000 31775.0522 -65521.9770 309.4207 -65297.8364 -65303.1691 309.6723 1.3933 17.5464 460516.5761 38.8474 39.6511 PRESSURE: 539750 326.411 28.1626 -14.6812 28.1626 -252.737 -466.455 -14.6812 -466.455 26.3296 GPRESSURE: 539750 294.908 97.8575 -76.588 178.519 -120.616 -373.845 -24.7638 -438.909 -13.0864 PRESSAVG: 539750 87.5208 -13.5205 95.8732 -13.5205 -47.6056 -145.032 95.8732 -145.032 -24.3771 GPRESSAVG: 539750 77.2018 -11.0726 95.3209 -3.79893 -37.4833 -142.115 93.3323 -141.25 -23.2565 ENERGY: 539750 2866.3607 12600.8145 6504.6908 239.9635 -120905.1997 1406.8078 0.0000 0.0000 31912.4356 -65374.1268 310.7585 -65151.8665 -65152.0465 309.9653 33.3346 53.7353 459714.5149 5.1794 5.4873 PRESSURE: 539800 -125.093 165.274 -31.7027 165.274 -191.151 -83.9201 -31.7027 -83.9201 -517.227 GPRESSURE: 539800 -67.1927 178.375 7.52557 123.207 -198.55 -132.63 -41.3283 -59.7336 -523.675 PRESSAVG: 539800 -15.7351 -5.00366 23.6049 -5.00366 75.3804 -119.322 23.6049 -119.322 27.8061 GPRESSAVG: 539800 -6.71695 -14.5908 23.1519 -1.95539 63.2922 -112.005 19.6136 -117.993 27.1344 ENERGY: 539800 2856.3085 12315.2100 6525.0792 255.7263 -120640.3866 1140.8638 0.0000 0.0000 32078.3208 -65468.8780 312.3739 -65245.5329 -65247.5431 310.3722 -277.8235 -263.1392 460032.4508 29.1504 27.9032 PRESSURE: 539850 -318.634 343.859 329.835 343.859 -324.438 -37.8794 329.835 -37.8794 225.64 GPRESSURE: 539850 -237.2 192.627 229.362 300.588 -281.82 -234.384 262.694 -25.2895 232.228 PRESSAVG: 539850 -32.2413 177.393 124.321 177.393 -3.99892 -41.6319 124.321 -41.6319 -27.16 GPRESSAVG: 539850 -39.0301 184.408 126.669 170.313 6.51678 -41.6346 123.728 -52.5092 -26.0833 ENERGY: 539850 2854.4493 12494.8399 6585.7724 261.6771 -120772.2541 1202.7329 0.0000 0.0000 31861.2344 -65511.5481 310.2599 -65287.5218 -65293.5461 310.0733 -139.1440 -95.5971 459315.5630 -21.1334 -19.5322 PRESSURE: 539900 -282.445 150.483 -5.87327 150.483 -3.82279 142.485 -5.87327 142.485 209.826 GPRESSURE: 539900 -177.219 217.694 -38.1731 118.096 -57.8671 232.594 76.185 180.544 213.81 PRESSAVG: 539900 15.5755 55.8844 39.7421 55.8844 6.83837 -91.6911 39.7421 -91.6911 -37.297 GPRESSAVG: 539900 15.4093 64.1226 30.1947 55.7675 0.769945 -92.2901 50.1259 -85.7705 -33.7038 ENERGY: 539900 2842.8427 12437.9783 6528.9032 268.7097 -120894.0297 1375.4760 0.0000 0.0000 31829.5361 -65610.5838 309.9513 -65387.8090 -65389.4086 310.1115 -25.4807 -7.0922 458562.9916 -4.9610 -5.8415 PRESSURE: 539950 122.197 -68.1994 -297.662 -68.1994 -547.586 -123.715 -297.662 -123.715 -142.576 GPRESSURE: 539950 56.3561 39.5959 -244.876 -93.1793 -403.466 -106.324 -279.885 68.8348 -152.672 PRESSAVG: 539950 89.0483 7.47987 -57.9175 7.47987 41.0273 -9.99301 -57.9175 -9.99301 124.197 GPRESSAVG: 539950 86.651 1.23816 -57.9247 20.2389 43.7416 -5.79905 -55.1897 -6.29944 132.966 ENERGY: 539950 2825.8713 12629.3733 6495.4466 262.4775 -120852.1392 1285.5812 0.0000 0.0000 31802.6376 -65550.7517 309.6893 -65328.3282 -65330.2243 309.4623 -189.3217 -166.5942 459410.7817 84.7574 87.7862 WRITING COORDINATES TO DCD FILE AT STEP 540000 WRITING COORDINATES TO RESTART FILE AT STEP 540000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 540000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 540000 -15.2286 36.3824 -80.5146 36.3824 -273.977 -126.87 -80.5146 -126.87 -51.2629 GPRESSURE: 540000 -103.435 69.7122 -82.5936 -0.462622 -150.362 -78.869 -135.604 -78.0623 -19.1034 PRESSAVG: 540000 4.24104 33.8792 -12.0614 33.8792 -34.709 -72.4306 -12.0614 -72.4306 -26.0411 GPRESSAVG: 540000 3.21757 40.8314 -6.96214 26.0614 -26.0785 -75.5125 -24.2059 -70.0781 -36.5192 TIMING: 540000 CPU: 1073.05, 0.0281638/step Wall: 1073.05, 0.0281638/step, 1.65854 hours remaining, 81622 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: 540000 2838.1112 12492.5864 6564.9207 260.0949 -120822.3516 1374.2851 0.0000 0.0000 31911.3028 -65381.0506 310.7475 -65158.0478 -65162.4849 309.6438 -113.4895 -90.9667 459741.8796 -18.8363 -19.7934 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 540000 PRESSURE: 540050 324.29 -209.729 -106.907 -209.729 67.2788 -163.617 -106.907 -163.617 -227.603 GPRESSURE: 540050 367.69 -253.173 -152.053 -112.363 48.864 -180.328 -56.1421 -162.538 -152.908 PRESSAVG: 540050 7.96114 10.968 -24.132 10.968 57.4385 94.525 -24.132 94.525 -76.9505 GPRESSAVG: 540050 15.3945 3.58291 -26.4134 7.87724 50.3318 107.618 -15.7908 85.6794 -72.3959 ENERGY: 540050 2882.8223 12527.1265 6517.3812 277.8714 -120588.3314 1189.8893 0.0000 0.0000 31860.9885 -65332.2521 310.2575 -65108.8773 -65112.7852 310.6228 54.6553 87.8819 459580.8678 -3.8503 -2.2232 PRESSURE: 540100 -74.8528 -8.92513 -241.572 -8.92513 -375.033 -135.117 -241.572 -135.117 316.508 GPRESSURE: 540100 -18.9755 -69.7317 -289.499 85.642 -311.921 -137.774 -18.7995 -89.4632 258.768 PRESSAVG: 540100 2.67263 -39.0219 29.3408 -39.0219 1.83161 -90.9309 29.3408 -90.9309 49.8162 GPRESSAVG: 540100 -2.84665 -28.9338 34.1158 -36.3037 4.37395 -103.249 28.0857 -87.2386 46.7266 ENERGY: 540100 2841.6561 12463.9308 6553.5807 250.4831 -120791.4645 1348.3005 0.0000 0.0000 31996.3509 -65337.1623 311.5757 -65118.5654 -65101.2735 310.1439 -44.4595 -24.0429 460305.8620 18.1068 16.0846 PRESSURE: 540150 112.116 -1.01432 321.939 -1.01432 302.192 278.457 321.939 278.457 306.044 GPRESSURE: 540150 82.6988 -29.9634 258.59 20.6546 416.083 425.737 314.979 319.771 307.905 PRESSAVG: 540150 -14.7273 -0.329739 -33.6566 -0.329739 59.478 80.6768 -33.6566 80.6768 -22.5758 GPRESSAVG: 540150 -16.2325 -15.0951 -32.2304 3.31219 69.2075 89.9479 -24.7239 77.117 -27.1767 ENERGY: 540150 2850.3310 12456.3961 6483.0525 247.5959 -120996.8241 1629.4552 0.0000 0.0000 32015.6821 -65314.3111 311.7639 -65090.2196 -65096.0368 311.4473 240.1172 268.8955 459297.3873 7.3916 8.5995 PRESSURE: 540200 164.455 105.902 139.08 105.902 211.16 -16.7686 139.08 -16.7686 -68.3387 GPRESSURE: 540200 141.916 112.436 125.394 195.158 323.104 -6.56085 169.194 38.1388 -16.9294 PRESSAVG: 540200 -50.4158 -52.5743 103.025 -52.5743 -4.31251 -37.4765 103.025 -37.4765 55.385 GPRESSAVG: 540200 -46.6333 -50.2558 103.457 -58.2847 -6.21324 -46.8934 100.759 -36.6515 59.9992 ENERGY: 540200 2867.8619 12372.2777 6535.7311 282.1013 -120595.6232 1328.5879 0.0000 0.0000 32052.1995 -65156.8638 312.1195 -64933.0277 -64939.6366 311.4775 102.4255 149.3636 459905.0693 0.2189 2.3842 PRESSURE: 540250 -75.3449 46.635 56.3219 46.635 -98.8858 20.8981 56.3219 20.8981 381.15 GPRESSURE: 540250 66.741 77.061 -51.3342 25.815 -91.3896 43.3946 210.863 67.7322 328.686 PRESSAVG: 540250 -12.2274 -62.2441 122.407 -62.2441 -7.22593 72.9098 122.407 72.9098 19.4676 GPRESSAVG: 540250 -6.29537 -60.1888 127.367 -54.3851 -10.1218 87.1715 121.298 64.538 24.3867 ENERGY: 540250 2857.4966 12648.4033 6533.0141 265.7585 -120675.1186 1311.5930 0.0000 0.0000 31943.2467 -65115.6065 311.0586 -64893.4423 -64891.4573 311.2978 68.9732 101.3459 459932.8222 0.0048 2.6565 PRESSURE: 540300 -216.731 62.1972 -50.6559 62.1972 -57.4443 -49.5094 -50.6559 -49.5094 -202.514 GPRESSURE: 540300 -179.687 204.862 -94.4253 -31.7965 27.3462 -39.9681 -209.293 -29.6403 -215.13 PRESSAVG: 540300 -20.195 -80.7829 52.5535 -80.7829 -26.1091 86.5101 52.5535 86.5101 -43.7365 GPRESSAVG: 540300 -18.878 -65.042 43.4938 -87.8654 -28.3946 66.1924 58.4393 99.8319 -44.4477 ENERGY: 540300 2926.0928 12678.7398 6593.6420 271.0051 -120922.8078 1502.2791 0.0000 0.0000 31845.5596 -65105.4893 310.1073 -64879.7013 -64888.6273 310.5507 -158.8966 -122.4905 459407.7930 -30.0135 -30.5735 PRESSURE: 540350 527.614 -227.1 -356.234 -227.1 323.516 -69.6651 -356.234 -69.6651 278.244 GPRESSURE: 540350 622.676 -124.059 -407.216 -243.765 374.96 -101.146 -208.333 -63.9813 224.974 PRESSAVG: 540350 3.4612 14.2344 3.81201 14.2344 160.16 -135.443 3.81201 -135.443 64.136 GPRESSAVG: 540350 4.06979 4.67113 3.90745 9.08405 156.517 -134.829 -4.05348 -132.064 62.0839 ENERGY: 540350 2802.7109 12563.2629 6539.6549 267.5615 -120787.8484 1562.2916 0.0000 0.0000 31851.6855 -65200.6811 310.1669 -64979.5066 -64970.5327 310.9442 376.4583 407.5364 458885.9067 75.9190 74.2237 PRESSURE: 540400 -736.074 -308.958 -39.9751 -308.958 -512.804 -194.958 -39.9751 -194.958 -611.798 GPRESSURE: 540400 -723.534 -350.004 -22.2544 -114.883 -449.745 -257.441 20.2474 -248.361 -678.548 PRESSAVG: 540400 26.1966 -17.3271 -44.2354 -17.3271 50.1361 -71.2686 -44.2354 -71.2686 -82.2434 GPRESSAVG: 540400 27.6256 -23.326 -41.5097 -7.65006 52.8723 -71.6379 -30.7266 -67.7541 -88.7191 ENERGY: 540400 2927.1220 12433.2355 6639.2607 258.0997 -120330.6340 971.1192 0.0000 0.0000 31905.1891 -65196.6077 310.6880 -64974.6585 -64969.7077 310.1356 -620.2253 -617.2759 459643.8810 -1.9702 -2.7404 PRESSURE: 540450 38.7213 -168.622 84.6883 -168.622 -190.191 -117.843 84.6883 -117.843 -745.951 GPRESSURE: 540450 -71.339 -145.612 -135.952 -118.681 -197.771 -21.7564 225.437 -142.934 -524.34 PRESSAVG: 540450 6.77186 18.3178 -2.86045 18.3178 -44.6125 11.9227 -2.86045 11.9227 10.9047 GPRESSAVG: 540450 -7.24449 23.7693 -17.3912 13.0218 -47.5045 15.955 -2.00482 0.930311 20.2719 ENERGY: 540450 2942.4158 12559.0400 6592.4331 271.7683 -121063.6572 1464.0705 0.0000 0.0000 32054.4582 -65179.4713 312.1415 -64958.6521 -64949.6646 311.0761 -299.1403 -264.4833 458891.2269 -8.9786 -11.4923 PRESSURE: 540500 31.7918 92.0222 -111.397 92.0222 -481.422 -68.9067 -111.397 -68.9067 556.396 GPRESSURE: 540500 121.232 140.089 -268.076 43.4434 -390.456 -94.6542 -22.4587 -6.49903 436.397 PRESSAVG: 540500 40.8909 -28.1514 56.3748 -28.1514 76.2407 -125.408 56.3748 -125.408 65.2703 GPRESSAVG: 540500 48.2584 -30.5711 63.8811 -23.5128 70.7593 -117.285 54.4065 -132.594 61.969 TIMING: 540500 CPU: 1087.02, 0.0279401/step Wall: 1087.02, 0.0279401/step, 1.64148 hours remaining, 81398 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: 540500 2868.2709 12493.0866 6561.2402 263.0140 -120779.3078 1447.1161 0.0000 0.0000 31933.1307 -65213.4494 310.9600 -64990.4452 -64993.6593 311.1333 35.5885 55.7244 459081.0242 60.8006 60.3289 PRESSURE: 540550 -296.764 -56.5912 -137.957 -56.5912 -58.9166 -229.248 -137.957 -229.248 -201.311 GPRESSURE: 540550 -205.039 81.4355 -102.693 -133.087 -106.516 -309.919 -78.5265 -85.1859 -123.155 PRESSAVG: 540550 -69.7823 94.6421 -28.1921 94.6421 -28.0025 -165.996 -28.1921 -165.996 26.2544 GPRESSAVG: 540550 -65.4801 99.3887 -16.7273 84.5329 -26.5776 -166.108 -38.6265 -154.876 24.6086 ENERGY: 540550 2918.8393 12417.6278 6554.0018 283.5797 -120770.1996 1314.5486 0.0000 0.0000 32082.9403 -65198.6621 312.4189 -64979.5438 -64966.2442 310.5099 -185.6638 -144.9036 459238.5610 -23.8435 -22.4830 PRESSURE: 540600 -167.019 72.4314 35.42 72.4314 58.4743 -168.12 35.42 -168.12 219.353 GPRESSURE: 540600 -86.7784 40.7686 2.47069 59.4317 -58.3514 -83.508 75.5708 -88.3278 323.635 PRESSAVG: 540600 76.8793 -118.129 -118.611 -118.129 34.8146 -145.333 -118.611 -145.333 9.31755 GPRESSAVG: 540600 72.9002 -120.181 -134.86 -114.498 30.7758 -143.659 -106.913 -152.119 19.9464 ENERGY: 540600 2898.8033 12658.2964 6538.7821 248.6139 -120516.6014 1206.1309 0.0000 0.0000 31757.7942 -65208.1805 309.2526 -64982.2406 -64993.6581 310.0388 36.9359 59.5017 460103.5525 40.3372 41.2074 PRESSURE: 540650 -76.5204 141.358 102.569 141.358 202.473 -145.734 102.569 -145.734 589.338 GPRESSURE: 540650 18.5097 -20.8566 179.853 203.745 272.55 -242.383 98.6119 -201.509 501.508 PRESSAVG: 540650 -6.95142 5.66538 26.9446 5.66538 -21.973 18.5714 26.9446 18.5714 51.2719 GPRESSAVG: 540650 -2.44725 0.810301 39.1117 5.18234 -16.8579 20.8685 21.9431 14.7922 45.6101 ENERGY: 540650 2867.7568 12498.7587 6479.6318 278.4575 -120641.4581 1539.1949 0.0000 0.0000 31772.7283 -65204.9302 309.3981 -64979.7889 -64990.5143 309.9904 238.4300 264.1893 459374.7782 7.4492 8.7683 PRESSURE: 540700 -303.46 -60.0057 -152.09 -60.0057 -135.881 63.1313 -152.09 63.1313 -435.279 GPRESSURE: 540700 -285.112 14.6404 -259.382 -71.0379 -97.4749 129.834 -46.483 84.444 -394.442 PRESSAVG: 540700 -40.497 4.30488 47.5801 4.30488 4.09666 -9.15798 47.5801 -9.15798 -84.4323 GPRESSAVG: 540700 -40.6357 12.7067 48.5555 0.521584 7.92423 -23.6566 48.2125 0.00315758 -85.1088 ENERGY: 540700 2935.2653 12477.4708 6542.4210 268.0347 -120541.1708 1218.2530 0.0000 0.0000 31916.9246 -65182.8015 310.8022 -64961.2240 -64957.5266 309.8525 -291.5401 -259.0098 460225.4111 -40.2776 -39.2734 PRESSURE: 540750 -219.519 233.053 -98.3695 233.053 -282.781 -30.9274 -98.3695 -30.9274 -152.24 GPRESSURE: 540750 -201.555 376.71 -86.5463 25.8554 -264.923 83.2058 -21.7764 -60.4852 -65.7979 PRESSAVG: 540750 -49.8621 -82.6661 5.27306 -82.6661 -5.20551 -87.5397 5.27306 -87.5397 -86.2778 GPRESSAVG: 540750 -57.4643 -74.3864 5.30431 -87.428 -5.9001 -76.208 13.4754 -94.6935 -80.027 ENERGY: 540750 2924.4334 12534.5715 6570.4424 249.0350 -120319.9550 1383.4618 0.0000 0.0000 31353.5482 -65304.4626 305.3162 -65082.2489 -65082.3501 309.1943 -218.1798 -177.4253 461954.8420 -47.1151 -47.7972 PRESSURE: 540800 -655.438 143.247 -27.0968 143.247 -206.296 263.869 -27.0968 263.869 -65.1588 GPRESSURE: 540800 -533.409 38.3373 -9.70538 52.3167 -160.304 274.874 15.9034 272.371 -198.704 PRESSAVG: 540800 -16.307 63.7331 80.7382 63.7331 -112.277 -6.5245 80.7382 -6.5245 -50.9506 GPRESSAVG: 540800 -11.0296 53.3152 82.6864 61.1852 -111.829 -14.344 74.0009 -2.15691 -53.9814 ENERGY: 540800 2935.5374 12340.2277 6551.2635 259.1260 -120566.9219 1366.8808 0.0000 0.0000 31881.3884 -65232.4981 310.4562 -65011.3285 -65009.5489 309.0571 -308.9645 -297.4726 461238.0329 -59.8447 -58.9468 PRESSURE: 540850 453.968 -53.3499 240.014 -53.3499 245.834 -163.136 240.014 -163.136 136.002 GPRESSURE: 540850 432.212 73.6713 270.996 -4.06912 323.443 -132.094 248.318 -71.5623 134.062 PRESSAVG: 540850 14.0955 32.2781 -18.7278 32.2781 11.8585 -33.6145 -18.7278 -33.6145 36.8285 GPRESSAVG: 540850 14.928 29.1606 -22.8754 43.0755 17.548 -39.3867 -28.3307 -26.9102 32.752 ENERGY: 540850 2873.1193 12430.8068 6605.5755 261.4838 -120634.8817 1528.1504 0.0000 0.0000 31687.0010 -65248.7449 308.5633 -65026.7181 -65026.0642 310.4426 278.6012 296.5721 461580.4192 20.9275 21.7427 PRESSURE: 540900 -165.192 -146.157 -244.834 -146.157 -42.6527 151.318 -244.834 151.318 318.48 GPRESSURE: 540900 -128.772 -134.768 -309.347 -194.687 48.6618 179.601 -17.535 48.0355 215.676 PRESSAVG: 540900 -32.5977 -6.36797 -53.3791 -6.36797 -106.378 62.0069 -53.3791 62.0069 -58.4649 GPRESSAVG: 540900 -31.2273 4.10052 -47.7059 -3.55033 -104.361 70.7367 -41.2664 52.5188 -62.6955 ENERGY: 540900 2865.3180 12317.0637 6516.8493 247.5273 -120609.4945 1323.9071 0.0000 0.0000 31893.9642 -65444.8649 310.5786 -65224.4914 -65217.5617 309.4987 36.8786 45.1887 462154.8249 -65.8134 -66.0947 PRESSURE: 540950 57.7046 -38.1612 -6.54618 -38.1612 361.699 -84.5774 -6.54618 -84.5774 -351.938 GPRESSURE: 540950 -15.8743 -176.354 8.36711 -29.6715 393.89 -45.4788 -84.392 -78.0073 -266.193 PRESSAVG: 540950 59.0555 37.5227 52.5146 37.5227 5.66865 -160.784 52.5146 -160.784 -18.9992 GPRESSAVG: 540950 52.6467 15.8491 50.3231 46.5129 2.7895 -154.07 43.7735 -148.079 -13.2966 ENERGY: 540950 2944.8955 12433.1844 6577.7019 263.5609 -120641.9130 1535.2830 0.0000 0.0000 31588.8108 -65298.4764 307.6071 -65076.1647 -65082.5995 308.8862 22.4886 37.2742 460649.3668 15.2417 14.0465 WRITING COORDINATES TO DCD FILE AT STEP 541000 WRITING COORDINATES TO RESTART FILE AT STEP 541000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 541000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 541000 -47.4283 -36.2266 45.4476 -36.2266 -414.538 131.99 45.4476 131.99 -119.455 GPRESSURE: 541000 -34.2402 -39.871 23.1236 180.656 -273.557 254.977 -93.5061 1.133 -142.481 PRESSAVG: 541000 0.565239 58.9091 -70.6731 58.9091 -35.1507 42.8813 -70.6731 42.8813 -112.171 GPRESSAVG: 541000 0.149208 66.1563 -74.6054 53.1851 -27.0343 33.9303 -64.4581 42.8152 -123.706 TIMING: 541000 CPU: 1101.01, 0.0279851/step Wall: 1101.01, 0.0279851/step, 1.64024 hours remaining, 81615 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: 541000 2963.5152 12416.8319 6492.2238 262.7512 -120303.2490 1156.4689 0.0000 0.0000 31681.2798 -65330.1780 308.5076 -65111.9563 -65103.0629 308.8184 -193.8072 -150.0927 461601.9157 -48.9187 -50.1971 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 541000 PRESSURE: 541050 -541.488 -223.485 -221.262 -223.485 -203.817 246.562 -221.262 246.562 -161.224 GPRESSURE: 541050 -472.303 -303.483 -143.941 -276.866 -250.946 208.561 -220.109 142.008 -123.709 PRESSAVG: 541050 -26.6853 -88.1977 20.5645 -88.1977 82.3987 -68.7924 20.5645 -68.7924 -15.6719 GPRESSAVG: 541050 -20.3806 -86.0066 15.6295 -91.824 74.6222 -55.6359 29.5164 -79.1577 -15.838 ENERGY: 541050 2972.4624 12420.9725 6526.0023 229.4890 -120519.9932 1372.8776 0.0000 0.0000 31709.4502 -65288.7392 308.7819 -65064.4288 -65078.3663 310.1338 -302.1761 -282.3194 461438.8893 13.3472 12.8012 PRESSURE: 541100 443.633 -265.359 -42.4896 -265.359 -46.1488 -114.457 -42.4896 -114.457 -396.643 GPRESSURE: 541100 456.819 -141.242 -149.12 -61.3277 -81.467 -116.058 -158.322 -148.576 -322.095 PRESSAVG: 541100 19.33 -98.5848 81.3337 -98.5848 -63.0867 110.064 81.3337 110.064 41.0823 GPRESSAVG: 541100 14.8909 -90.2141 83.4353 -96.8825 -66.5989 103.563 57.9318 106.869 55.3158 ENERGY: 541100 2824.2743 12526.6102 6496.3166 258.6525 -120366.2017 1246.4618 0.0000 0.0000 31872.7733 -65141.1130 310.3723 -64918.1336 -64925.8056 310.2607 0.2803 17.7523 461621.3768 -0.8915 1.2026 PRESSURE: 541150 -58.3606 174.563 25.5831 174.563 -29.5558 -14.5825 25.5831 -14.5825 -419.861 GPRESSURE: 541150 51.3119 17.7045 50.3634 34.5886 25.8893 -115.831 139.995 -55.9341 -523.975 PRESSAVG: 541150 -18.0824 50.8647 10.7508 50.8647 -76.1006 0.0304951 10.7508 0.0304951 17.4254 GPRESSAVG: 541150 -10.3366 46.9384 16.9333 47.0803 -65.4877 -10.5464 19.9783 14.4389 6.52555 ENERGY: 541150 2847.8855 12445.5990 6539.1958 246.6908 -120322.5829 1186.8735 0.0000 0.0000 31962.6831 -65093.6552 311.2478 -64873.6485 -64868.6094 309.9124 -169.2591 -148.9246 462384.3314 -25.5859 -23.0996 PRESSURE: 541200 -517.982 169.857 -410.018 169.857 -392.853 -52.0932 -410.018 -52.0932 46.9697 GPRESSURE: 541200 -569.975 188.389 -430.626 194.659 -299.202 -90.6384 -414.082 -273.094 70.7667 PRESSAVG: 541200 -41.0535 41.1704 -82.2168 41.1704 31.4815 54.1207 -82.2168 54.1207 -48.9468 GPRESSAVG: 541200 -46.5897 30.163 -76.0019 47.4061 20.1606 53.9056 -87.3956 49.9174 -42.1698 ENERGY: 541200 2920.5459 12369.4990 6534.9730 291.2324 -120351.5894 1332.3885 0.0000 0.0000 31928.5554 -64974.3952 310.9155 -64752.5459 -64751.8337 310.5418 -287.9552 -266.1369 462059.1470 -19.5063 -22.8663 PRESSURE: 541250 174.793 187.632 -98.716 187.632 -347.556 -20.6112 -98.716 -20.6112 -224.547 GPRESSURE: 541250 191.495 65.6689 -7.97807 304.179 -322.453 49.4536 -187.438 25.7871 -196.329 PRESSAVG: 541250 43.6583 -22.7748 -62.9656 -22.7748 -68.4993 -40.8965 -62.9656 -40.8965 -8.52575 GPRESSAVG: 541250 46.6892 -9.01799 -78.5111 -22.8925 -68.1461 -36.5593 -71.5639 -36.0488 -8.75697 ENERGY: 541250 2897.2102 12390.3053 6491.7519 259.6593 -120420.6090 1283.2403 0.0000 0.0000 32046.0984 -65052.3436 312.0601 -64828.4453 -64833.4455 310.9552 -132.4364 -109.0957 461761.0194 -11.1223 -10.0713 PRESSURE: 541300 58.8991 149.43 -96.0044 149.43 -555.675 181.196 -96.0044 181.196 -244.971 GPRESSURE: 541300 123.711 287.885 -119.641 128.91 -553.926 88.9035 -78.9972 165.346 -187.046 PRESSAVG: 541300 55.7384 22.853 -35.5243 22.853 41.0555 33.818 -35.5243 33.818 109.992 GPRESSAVG: 541300 54.5508 14.0055 -25.2069 33.883 39.1029 37.0082 -31.2638 24.1711 110.549 ENERGY: 541300 2832.9793 12529.7520 6558.6012 267.8974 -120379.0933 1279.9920 0.0000 0.0000 31828.2594 -65081.6121 309.9388 -64860.3397 -64857.7654 310.3488 -247.2492 -205.7538 462068.5212 68.9288 68.0676 PRESSURE: 541350 -204.554 -61.4123 -25.4268 -61.4123 -336.966 -304.144 -25.4268 -304.144 -122.476 GPRESSURE: 541350 -123.706 -135.808 -115.293 -79.2488 -338.649 -281.416 -20.2889 -204.509 -155.509 PRESSAVG: 541350 14.3327 -46.258 10.809 -46.258 -41.9537 24.3212 10.809 24.3212 -97.9375 GPRESSAVG: 541350 9.11517 -50.1013 3.12887 -58.0132 -39.9783 21.8667 8.44438 23.7685 -94.7791 ENERGY: 541350 2889.7336 12426.1222 6548.7831 272.7370 -120534.2973 1444.7356 0.0000 0.0000 31866.7267 -65085.4592 310.3134 -64865.7364 -64857.2857 310.8800 -221.3321 -205.9547 462114.3114 -41.8528 -41.8807 PRESSURE: 541400 513.451 -91.7853 9.3352 -91.7853 -199.831 52.6596 9.3352 52.6596 60.7692 GPRESSURE: 541400 507.051 -56.592 77.3033 -49.9715 -127.068 -87.9352 -73.3188 6.31526 91.1832 PRESSAVG: 541400 62.5924 38.55 63.3483 38.55 33.8869 -62.9776 63.3483 -62.9776 9.67449 GPRESSAVG: 541400 64.1219 44.3906 62.9129 30.5992 28.7901 -66.5282 61.2497 -54.6837 7.78262 ENERGY: 541400 2863.4742 12440.4827 6561.8065 273.7996 -120517.0537 1356.5556 0.0000 0.0000 31940.7382 -65080.1969 311.0341 -64859.5383 -64856.3809 311.1136 124.7962 157.0556 461733.6064 35.3846 33.5649 PRESSURE: 541450 -218.819 -326.484 146.152 -326.484 919.98 66.1068 146.152 66.1068 -386.394 GPRESSURE: 541450 -209.192 -134.325 225.891 -207.84 814.882 -38.7967 52.1124 -15.2625 -222.507 PRESSAVG: 541450 -65.9993 -37.7912 61.2071 -37.7912 16.2664 -40.5473 61.2071 -40.5473 -72.7665 GPRESSAVG: 541450 -72.1583 -36.5328 71.792 -22.8294 17.2916 -33.2077 58.1135 -52.5546 -67.5394 ENERGY: 541450 2876.3902 12568.7541 6487.3276 289.4864 -120483.7030 1443.7831 0.0000 0.0000 31752.2318 -65065.7297 309.1985 -64839.9782 -64855.8753 310.6156 104.9223 127.7277 460889.7504 -40.8331 -40.8020 PRESSURE: 541500 352.823 32.4824 203.953 32.4824 157.792 27.1175 203.953 27.1175 746.667 GPRESSURE: 541500 412.314 22.0956 97.7563 -21.2434 315.098 121.996 210.592 151.207 638.245 PRESSAVG: 541500 12.2126 -32.0853 163.843 -32.0853 49.4895 -6.37264 163.843 -6.37264 -18.5528 GPRESSAVG: 541500 19.8831 -26.5328 156.29 -40.9292 48.1251 -7.74533 174.328 -0.495619 -15.8108 TIMING: 541500 CPU: 1114.91, 0.0278055/step Wall: 1114.91, 0.0278055/step, 1.62585 hours remaining, 81489 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: 541500 2900.3272 12310.8536 6544.3846 286.2878 -120496.3033 1409.6246 0.0000 0.0000 32022.5723 -65022.2531 311.8310 -64799.7228 -64801.7310 310.8313 419.0941 455.2188 459748.5535 14.3831 17.3991 PRESSURE: 541550 315.848 -3.66409 173.852 -3.66409 -200.267 15.9321 173.852 15.9321 253.322 GPRESSURE: 541550 296 -4.41171 69.5696 12.04 -149.984 -101.912 156.854 -20.0674 288.356 PRESSAVG: 541550 -95.6454 4.57531 50.7138 4.57531 36.3364 139.546 50.7138 139.546 26.2481 GPRESSAVG: 541550 -98.7982 2.7664 55.6197 -3.95266 34.7491 139.264 47.3301 142.373 27.887 ENERGY: 541550 2849.0909 12427.7204 6540.8161 256.6446 -120681.4134 1438.0881 0.0000 0.0000 32123.2834 -65045.7700 312.8117 -64824.1991 -64820.2189 311.4658 122.9675 144.7908 460219.3278 -11.0203 -12.0540 PRESSURE: 541600 -215.663 -116.754 -104.165 -116.754 -281.385 -8.44031 -104.165 -8.44031 -268.419 GPRESSURE: 541600 -265.75 -158.099 44.5572 -93.1126 -197.205 40.4453 -160.599 -25.0798 -243.711 PRESSAVG: 541600 82.7667 -19.316 -33.9689 -19.316 40.2356 46.9929 -33.9689 46.9929 47.1674 GPRESSAVG: 541600 84.9517 -15.1024 -24.3648 -19.6471 42.3621 48.8428 -41.2957 44.0628 39.7606 ENERGY: 541600 2842.8306 12452.3617 6572.1478 271.1044 -120247.9170 1205.3275 0.0000 0.0000 31936.0618 -64968.0831 310.9886 -64748.6440 -64741.0355 310.7468 -255.1554 -235.5554 461450.6344 56.7233 55.6915 PRESSURE: 541650 -344.599 -142.849 36.9027 -142.849 -30.0041 6.22495 36.9027 6.22495 -0.603728 GPRESSURE: 541650 -270.397 -33.5983 182.789 -183.928 -44.6343 24.126 -121.486 -86.2319 25.1698 PRESSAVG: 541650 -136.678 -37.4981 -38.8068 -37.4981 28.307 45.9101 -38.8068 45.9101 -17.7511 GPRESSAVG: 541650 -141.926 -44.9312 -31.7062 -35.006 25.0404 37.8917 -31.4556 41.6957 -8.54755 ENERGY: 541650 2928.3978 12279.9359 6530.0826 266.0023 -120288.2487 1397.8644 0.0000 0.0000 31902.6905 -64983.2751 310.6636 -64761.7438 -64761.6893 310.9752 -125.0689 -96.6205 462271.0108 -42.0408 -41.8110 PRESSURE: 541700 -530.715 15.6252 39.4209 15.6252 -412.76 8.78754 39.4209 8.78754 24.5712 GPRESSURE: 541700 -426.413 21.9976 2.20425 -62.5296 -391.158 27.0709 -97.3772 -166.996 -20.5625 PRESSAVG: 541700 26.5511 -118.385 54.9617 -118.385 -9.56387 -17.0536 54.9617 -17.0536 86.3036 GPRESSAVG: 541700 28.6532 -112.549 45.5386 -107.522 -7.9904 -21.9921 39.3154 -18.4865 82.8582 ENERGY: 541700 2881.3000 12497.9006 6508.8634 260.5795 -120457.4369 1258.0834 0.0000 0.0000 32005.4243 -65045.2856 311.6640 -64822.6192 -64825.6479 310.4664 -306.3015 -279.3777 462098.6221 34.4303 34.5070 PRESSURE: 541750 67.7054 -43.4897 237.929 -43.4897 470.261 161.966 237.929 161.966 427.811 GPRESSURE: 541750 197.831 -125.637 326.862 -61.0111 462.343 223.924 390.264 160.975 433.435 PRESSAVG: 541750 -17.0743 -10.5737 66.1877 -10.5737 37.4058 21.8247 66.1877 21.8247 -8.04004 GPRESSAVG: 541750 -11.7137 -4.04911 57.7599 -34.2479 37.7403 21.8055 91.7187 14.3771 -8.93292 ENERGY: 541750 2785.3821 12379.0807 6499.9004 276.0569 -120639.9581 1558.8326 0.0000 0.0000 32156.5041 -64984.2013 313.1352 -64760.4679 -64771.0761 311.1353 321.9258 364.5363 461666.8072 4.0971 5.6979 PRESSURE: 541800 4.23692 -90.9024 -185.992 -90.9024 -153.681 311.342 -185.992 311.342 -285.771 GPRESSURE: 541800 -52.8679 -18.4554 -185.449 -92.8558 -95.784 337.321 -160.291 353.659 -168.727 PRESSAVG: 541800 107.043 -83.7948 -6.20442 -83.7948 55.7675 10.7865 -6.20442 10.7865 20.7223 GPRESSAVG: 541800 100.66 -85.7721 -15.1783 -66.5176 60.7423 22.266 -17.7424 16.2372 27.7329 ENERGY: 541800 2845.4818 12502.9267 6493.2738 291.6318 -120559.7558 1482.5500 0.0000 0.0000 32018.2212 -64925.6705 311.7886 -64699.4017 -64720.5676 312.0243 -145.0719 -105.7930 461149.4952 61.1776 63.0451 PRESSURE: 541850 -215.708 -279.653 -175.744 -279.653 186.811 300.798 -175.744 300.798 -172.943 GPRESSURE: 541850 -168.398 -225.857 -270.373 -275.075 247.159 302.574 -187.208 346.376 -174.319 PRESSAVG: 541850 -30.8472 -10.6005 19.6194 -10.6005 86.8251 191.77 19.6194 191.77 -6.02734 GPRESSAVG: 541850 -25.3035 -10.058 32.3703 -13.8561 77.8169 180.973 15.1111 183.053 -8.28505 ENERGY: 541850 2869.3700 12550.0805 6549.3315 256.7565 -120369.1328 1480.9946 0.0000 0.0000 31768.7006 -64893.8992 309.3589 -64670.4059 -64677.5791 312.0344 -67.2800 -31.8526 461796.6624 16.6502 14.7428 PRESSURE: 541900 17.6542 -137.462 96.7949 -137.462 -90.988 287.701 96.7949 287.701 87.9167 GPRESSURE: 541900 9.83127 -58.4803 74.9042 -191.577 29.2548 410.683 -35.4143 165.078 51.9778 PRESSAVG: 541900 58.7186 -104.139 -64.8103 -104.139 -23.037 102.905 -64.8103 102.905 -66.1973 GPRESSAVG: 541900 54.9409 -96.7238 -75.1786 -109.467 -17.061 116.178 -62.2498 89.3498 -69.2957 ENERGY: 541900 2839.1859 12515.0544 6519.4057 264.5378 -120352.5810 1312.9566 0.0000 0.0000 31897.9314 -65003.5092 310.6173 -64779.6601 -64786.3328 310.4801 4.8610 30.3546 461722.6538 -10.1719 -10.4719 PRESSURE: 541950 -505.482 133.743 -208.625 133.743 -83.4426 307.285 -208.625 307.285 -277.322 GPRESSURE: 541950 -535.327 125.614 -51.5134 -51.9538 -51.6441 379.724 -141.95 224.689 -243.528 PRESSAVG: 541950 72.534 -4.61914 18.7929 -4.61914 16.3427 -9.01608 18.7929 -9.01608 40.4121 GPRESSAVG: 541950 78.646 -0.571734 31.0697 -13.8789 13.3248 -13.9711 20.6065 1.25564 39.4332 ENERGY: 541950 2837.3576 12365.2454 6448.4015 252.5973 -120328.7812 1224.8773 0.0000 0.0000 32091.9150 -65108.3871 312.5063 -64888.7431 -64880.7121 312.0003 -288.7488 -276.8333 461854.0181 43.0962 43.8013 WRITING COORDINATES TO DCD FILE AT STEP 542000 WRITING COORDINATES TO RESTART FILE AT STEP 542000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 542000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 542000 -347.259 -78.5736 371.882 -78.5736 390.707 -66.1398 371.882 -66.1398 -223.631 GPRESSURE: 542000 -277.889 7.20769 324.337 -89.6401 343.535 -235.935 375.434 -136.947 -163.144 PRESSAVG: 542000 -40.1673 69.0069 -11.0596 69.0069 -79.1199 29.8657 -11.0596 29.8657 -5.82369 GPRESSAVG: 542000 -39.3457 54.0362 -5.16953 73.4968 -76.0723 23.0012 -16.6598 36.0343 -2.17294 TIMING: 542000 CPU: 1128.88, 0.0279395/step Wall: 1128.88, 0.0279395/step, 1.6298 hours remaining, 81610 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: 542000 2857.7580 12434.6916 6455.1744 245.4855 -120585.0053 1319.3097 0.0000 0.0000 32038.0311 -65234.5550 311.9816 -65017.7401 -65001.9098 310.7798 -60.0610 -32.4993 461497.4682 -41.7036 -39.1970 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 542000 PRESSURE: 542050 -99.6992 92.6581 -51.9808 92.6581 -656.919 -84.2591 -51.9808 -84.2591 -34.8107 GPRESSURE: 542050 -150.078 62.8299 72.5152 72.5414 -552.073 35.3827 -85.4875 -93.7845 -9.99238 PRESSAVG: 542050 -4.18527 33.111 -97.8482 33.111 -18.1732 19.2055 -97.8482 19.2055 -6.21609 GPRESSAVG: 542050 -8.17646 43.6331 -109.469 24.1871 -20.5728 23.0182 -93.9392 19.1596 -0.368201 ENERGY: 542050 2828.9600 12512.9249 6464.8611 259.4523 -120514.6437 1208.6420 0.0000 0.0000 31815.7524 -65424.0510 309.8170 -65204.9734 -65202.0049 309.8875 -263.8095 -237.3811 460441.9748 -9.5249 -9.7058 PRESSURE: 542100 334.292 -81.345 -591.071 -81.345 -428.901 52.4802 -591.071 52.4802 -3.94546 GPRESSURE: 542100 349.329 -154.919 -538.126 26.8432 -291.96 77.4744 -414.308 118.222 -71.5362 PRESSAVG: 542100 12.1693 -5.65928 45.9005 -5.65928 -21.9615 69.4513 45.9005 69.4513 -32.8744 GPRESSAVG: 542100 15.4583 -16.5667 46.6981 6.52744 -17.0869 74.7495 53.3381 64.8763 -42.3198 ENERGY: 542100 2837.4195 12463.5594 6526.3010 249.9550 -120493.6753 1288.2892 0.0000 0.0000 31697.0994 -65431.0518 308.6616 -65208.9023 -65217.7377 309.2638 -32.8514 -4.7226 460701.2660 -14.2222 -14.6494 PRESSURE: 542150 278.731 7.87028 31.8661 7.87028 265.062 5.44844 31.8661 5.44844 -29.1974 GPRESSURE: 542150 240.315 -15.5446 -27.4354 4.58794 182.104 110.866 156.896 -223.581 125.187 PRESSAVG: 542150 10.1029 -157.465 -77.8725 -157.465 58.7522 77.6605 -77.8725 77.6605 11.0143 GPRESSAVG: 542150 6.18032 -161.375 -76.8256 -154.705 53.6556 70.6312 -69.1852 84.5591 23.8883 ENERGY: 542150 2934.7669 12401.1177 6539.7939 273.5840 -120754.3448 1369.9827 0.0000 0.0000 31993.7772 -65241.3224 311.5506 -65023.3633 -65016.5536 309.8310 171.5317 182.5355 460155.9466 26.6231 27.9081 PRESSURE: 542200 -233.116 -215.239 60.3861 -215.239 53.3615 3.65176 60.3861 3.65176 -18.7099 GPRESSURE: 542200 -200.058 -243.836 75.7953 -222.564 66.3005 168.56 -73.2159 -102.213 12.3542 PRESSAVG: 542200 121.902 79.2087 -73.7063 79.2087 -49.8512 6.50555 -73.7063 6.50555 99.9955 GPRESSAVG: 542200 125.699 86.5032 -75.6846 74.2691 -54.2957 26.6836 -72.4902 -7.55137 101.068 ENERGY: 542200 2846.4675 12453.9423 6582.7701 263.3051 -120619.8300 1356.6968 0.0000 0.0000 31855.8343 -65260.8139 310.2073 -65044.0958 -65030.0376 310.5640 -66.1548 -40.4676 459851.8430 57.3487 57.4905 PRESSURE: 542250 163.731 44.273 163.398 44.273 -107.943 262.746 163.398 262.746 -150.14 GPRESSURE: 542250 113.498 106.453 52.7068 -53.5985 38.7828 263.931 150.358 188.777 -174.949 PRESSAVG: 542250 -88.2404 -11.2711 -15.8983 -11.2711 51.0969 -6.97611 -15.8983 -6.97611 52.2132 GPRESSAVG: 542250 -91.6837 -1.96797 -19.1367 -7.79629 60.955 -15.4816 -19.362 0.435614 45.2134 ENERGY: 542250 2845.3209 12412.7623 6541.8018 286.3637 -120237.2649 1224.4863 0.0000 0.0000 31844.4273 -65082.1026 310.0963 -64864.2498 -64853.9102 310.3732 -31.4511 -7.5559 460854.2894 5.0232 4.8282 PRESSURE: 542300 216.515 -38.9125 -136.81 -38.9125 261.465 -11.3844 -136.81 -11.3844 -129.397 GPRESSURE: 542300 320.916 -60.6056 -78.0421 -44.6286 312.227 82.4767 -61.6836 17.5604 -171.199 PRESSAVG: 542300 94.5268 -65.4767 -101.145 -65.4767 -18.6386 -16.5609 -101.145 -16.5609 -33.8298 GPRESSAVG: 542300 88.8546 -74.2447 -95.4508 -55.5567 -25.3886 -23.3291 -109.449 -18.7244 -29.472 ENERGY: 542300 2883.1710 12499.9977 6539.0637 279.8980 -120820.3628 1560.1150 0.0000 0.0000 31918.5753 -65139.5421 310.8183 -64917.9387 -64918.6576 310.4579 116.1943 153.9814 459628.7994 14.0195 11.3313 PRESSURE: 542350 -159.723 68.856 -140.269 68.856 60.4811 397.64 -140.269 397.64 -114.392 GPRESSURE: 542350 -87.9922 142.467 -181.779 100.899 135.502 339.765 -201.461 542.338 -226.314 PRESSAVG: 542350 11.5813 -16.4602 8.27934 -16.4602 30.9706 -76.7167 8.27934 -76.7167 99.7029 GPRESSAVG: 542350 21.3282 -24.5742 -0.780847 -19.1385 36.0246 -75.3501 19.0208 -71.8966 91.471 ENERGY: 542350 2866.1238 12409.3789 6564.8794 257.7662 -120417.1977 1255.0846 0.0000 0.0000 31834.5311 -65229.4336 309.9999 -65006.7666 -65013.0002 310.6215 -71.2114 -59.6014 460136.1824 47.4183 49.6079 LDB: TIME 1146.23 LOAD: AVG 2.56614 MAX 2.69191 PROXIES: TOTAL 426 MAXPE 7 MAXPATCH 8 None 0.654138 LDB: TIME 1146.23 LOAD: AVG 2.56614 MAX 2.61593 PROXIES: TOTAL 446 MAXPE 9 MAXPATCH 9 Refine 0.654138 PRESSURE: 542400 -206.374 200.82 117.62 200.82 205.437 254.821 117.62 254.821 109.201 GPRESSURE: 542400 -342.931 169.99 175.978 163.857 283.969 192.663 134.657 221.311 235.739 PRESSAVG: 542400 43.1478 148.134 -4.67987 148.134 17.9499 1.71878 -4.67987 1.71878 25.5637 GPRESSAVG: 542400 36.9401 166.249 -3.0974 137.876 20.1877 5.08514 -9.45385 1.26535 32.1831 ENERGY: 542400 2833.4781 12256.1700 6589.2467 244.5570 -120727.3192 1525.7903 0.0000 0.0000 31989.9248 -65288.1524 311.5131 -65073.1407 -65052.3620 309.9061 36.0876 58.9255 459444.4856 28.8871 29.7703 PRESSURE: 542450 234.326 108.216 -205.872 108.216 -132.8 -40.6272 -205.872 -40.6272 -296.51 GPRESSURE: 542450 301.956 190.082 -226.53 253.437 -154.653 24.7676 -25.7525 -117.795 -300.653 PRESSAVG: 542450 38.2373 38.2549 97.1915 38.2549 -7.62151 64.957 97.1915 64.957 38.328 GPRESSAVG: 542450 35.8525 23.481 106.877 50.1628 -2.81133 60.0144 104.97 75.373 42.5792 ENERGY: 542450 2898.8143 12566.6379 6552.8401 269.2490 -120619.4279 1312.7076 0.0000 0.0000 31866.0670 -65153.1120 310.3070 -64929.5791 -64938.8714 311.2520 -64.9946 -51.1166 460132.3758 22.9813 25.2068 PRESSURE: 542500 -55.4943 -205.092 41.1924 -205.092 -466.807 10.1615 41.1924 10.1615 -457.144 GPRESSURE: 542500 -112.478 -263.827 -3.23654 -69.7147 -435.053 28.745 -37.4721 -32.2738 -345.556 PRESSAVG: 542500 37.5771 62.0199 -92.239 62.0199 29.8736 -93.5335 -92.239 -93.5335 8.02481 GPRESSAVG: 542500 37.0963 63.8257 -96.7257 64.7931 33.7582 -90.9601 -97.3359 -99.939 2.77374 TIMING: 542500 CPU: 1142.9, 0.0280278/step Wall: 1142.9, 0.0280278/step, 1.63106 hours remaining, 81498 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: 542500 2958.0684 12437.0343 6555.7042 257.6886 -120492.8561 1135.9777 0.0000 0.0000 31936.3766 -65212.0064 310.9917 -64993.0159 -64985.5189 311.0342 -326.4817 -297.6956 459712.5445 25.1585 24.5428 PRESSURE: 542550 229.557 246.458 -86.174 246.458 -23.5122 299.621 -86.174 299.621 25.0595 GPRESSURE: 542550 308.142 77.3819 -131.726 151.212 -114.083 338.331 12.0436 395.959 60.8739 PRESSAVG: 542550 90.2111 69.6079 11.2483 69.6079 83.2836 39.3352 11.2483 39.3352 61.3084 GPRESSAVG: 542550 91.3551 71.049 4.23484 57.0444 74.5488 41.8403 7.58083 44.7286 66.3199 ENERGY: 542550 2838.7335 12442.0481 6568.8479 262.8591 -120479.7915 1439.7179 0.0000 0.0000 31887.9551 -65039.6299 310.5201 -64819.8558 -64816.5863 310.6551 77.0348 84.9779 460079.3706 78.2677 77.4080 PRESSURE: 542600 395.049 130.835 171.862 130.835 -301.421 290.474 171.862 290.474 -178.018 GPRESSURE: 542600 471.373 127.743 253.866 36.4216 -355.3 164.573 118.263 144.324 -113.006 PRESSAVG: 542600 98.6398 -80.0044 -41.0055 -80.0044 3.19 41.0117 -41.0055 41.0117 77.1295 GPRESSAVG: 542600 93.6546 -79.0954 -35.3528 -87.742 5.34263 37.8887 -43.2606 40.6092 72.2837 ENERGY: 542600 2829.0361 12365.3444 6592.1496 259.1881 -120359.7684 1351.4812 0.0000 0.0000 31809.7994 -65152.7695 309.7591 -64930.9736 -64931.5977 310.3140 -28.1297 1.0222 459955.5940 59.6531 57.0937 PRESSURE: 542650 -301.15 -131.476 -48.4733 -131.476 44.5346 -424.985 -48.4733 -424.985 156.383 GPRESSURE: 542650 -235.436 -60.8921 11.4782 36.7025 -6.74399 -374.14 -61.9271 -419.971 284.432 PRESSAVG: 542650 19.4936 18.8843 107.31 18.8843 58.1249 34.4525 107.31 34.4525 94.5847 GPRESSAVG: 542650 26.8959 10.9126 117.457 25.0336 46.4796 33.4433 103.978 30.3816 95.1591 ENERGY: 542650 2913.9347 12431.0267 6486.8373 256.7713 -120515.6548 1492.4401 0.0000 0.0000 31795.5117 -65139.1330 309.6199 -64914.9430 -64922.8446 310.9141 -33.4106 14.0840 460608.3285 57.4011 56.1782 PRESSURE: 542700 -343.348 -186.593 -63.9097 -186.593 -230.283 -148.486 -63.9097 -148.486 484.498 GPRESSURE: 542700 -293.988 -174.345 -43.9911 -307.475 -161.142 -77.4816 4.37471 -226.341 414.766 PRESSAVG: 542700 0.339387 -68.3878 37.507 -68.3878 -124.28 -57.7795 37.507 -57.7795 -33.1032 GPRESSAVG: 542700 -0.884181 -73.0293 28.081 -66.7469 -115.462 -49.6901 43.3042 -59.0523 -41.284 ENERGY: 542700 2943.8616 12398.0953 6476.0207 270.7113 -120708.9148 1582.5507 0.0000 0.0000 31993.7466 -65043.9286 311.5503 -64820.0172 -64828.7889 310.0641 -29.7110 -13.4544 460905.6062 -52.3478 -52.5433 PRESSURE: 542750 -131.533 -285.68 -67.7368 -285.68 -21.6218 -115.934 -67.7368 -115.934 -175.107 GPRESSURE: 542750 28.9676 -191.561 -209.016 -303.992 -106.31 -87.1068 -104.028 -46.3577 -151.923 PRESSAVG: 542750 -43.5975 -66.1827 -111.088 -66.1827 3.06688 53.7358 -111.088 53.7358 87.4109 GPRESSAVG: 542750 -43.7921 -70.425 -93.0485 -73.9042 -3.69843 51.4467 -116.054 60.8463 90.1867 ENERGY: 542750 2945.3652 12468.7815 6553.9432 262.4570 -120306.8148 1166.1002 0.0000 0.0000 31954.8696 -64955.2980 311.1717 -64732.3474 -64737.8971 310.6734 -109.4207 -76.4218 461306.0288 15.6267 14.2320 PRESSURE: 542800 -433.987 -89.3237 96.499 -89.3237 -69.22 209.606 96.499 209.606 -434.46 GPRESSURE: 542800 -308.847 -14.8126 79.213 -7.40835 -94.6542 240.73 198.649 217.307 -418.845 PRESSAVG: 542800 9.92324 4.19006 31.784 4.19006 -146.568 -37.4145 31.784 -37.4145 -112.335 GPRESSAVG: 542800 4.42441 4.78769 22.2551 11.6831 -143.891 -27.3909 39.2669 -36.2603 -113.965 ENERGY: 542800 2861.1940 12423.2951 6516.6545 248.0439 -120101.4904 1116.7314 0.0000 0.0000 31913.8051 -65021.7664 310.7719 -64800.2884 -64798.9391 310.7897 -312.5558 -274.1153 461937.1972 -82.9934 -84.4774 PRESSURE: 542850 -90.2324 50.9505 -72.77 50.9505 -80.6568 149.773 -72.77 149.773 -35.5841 GPRESSURE: 542850 -28.2875 124.813 -54.3635 64.3928 16.2103 96.8739 -188.94 107.896 -99.3139 PRESSAVG: 542850 -136.65 52.9791 -10.3294 52.9791 -27.8398 37.9434 -10.3294 37.9434 20.7286 GPRESSAVG: 542850 -127.709 51.622 -9.59628 53.301 -27.0733 27.238 -16.4193 37.079 17.5417 ENERGY: 542850 2844.7443 12406.7205 6562.5429 259.0579 -120509.9256 1466.0117 0.0000 0.0000 31912.6003 -65058.2481 310.7601 -64838.4755 -64827.1399 311.0970 -68.8244 -37.1304 462027.4590 -47.9204 -45.7468 PRESSURE: 542900 556.764 532.948 -165.748 532.948 -449.775 38.9289 -165.748 38.9289 -460.106 GPRESSURE: 542900 554.933 615.221 -115.228 505.233 -478.16 171.654 18.1688 192.878 -305.671 PRESSAVG: 542900 -24.8935 51.0757 -48.0961 51.0757 -8.50515 29.2599 -48.0961 29.2599 8.01055 GPRESSAVG: 542900 -23.0567 56.3271 -49.5383 63.9097 -14.8253 37.3574 -42.7369 30.4002 10.1715 ENERGY: 542900 2937.1560 12382.3752 6518.7986 282.6660 -120438.0132 1372.5428 0.0000 0.0000 31886.3729 -65058.1018 310.5047 -64837.2018 -64834.4264 310.7062 -117.7054 -76.2994 462001.0750 -8.4627 -9.2368 PRESSURE: 542950 -63.9725 34.2801 134.193 34.2801 222.194 158.158 134.193 158.158 386.239 GPRESSURE: 542950 13.9742 100.366 114.457 -78.2033 253.558 109.477 24.8488 179.987 316.302 PRESSAVG: 542950 49.1132 -9.35848 -10.5049 -9.35848 45.6664 66.5552 -10.5049 66.5552 -44.2788 GPRESSAVG: 542950 37.7113 -7.36567 -11.8297 -18.3516 41.0479 68.718 -10.1835 64.8646 -37.4365 ENERGY: 542950 2890.5819 12499.3941 6529.8205 269.2158 -120956.1319 1602.5447 0.0000 0.0000 32091.8111 -65072.7639 312.5053 -64853.4772 -64843.4589 311.3130 181.4870 194.6113 460842.5821 16.8336 13.7742 WRITING COORDINATES TO DCD FILE AT STEP 543000 WRITING COORDINATES TO RESTART FILE AT STEP 543000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 543000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 543000 53.6835 -95.4926 0.8059 -95.4926 194.738 48.9352 0.8059 48.9352 426.491 GPRESSURE: 543000 57.5166 -50.6456 21.4303 -182.505 217.349 47.5904 135.991 69.3374 490.999 PRESSAVG: 543000 -3.64213 65.16 148.56 65.16 31.6527 11.0614 148.56 11.0614 -27.7982 GPRESSAVG: 543000 -2.71649 63.6319 162.269 62.421 31.7303 9.8441 141.777 8.68841 -26.3284 TIMING: 543000 CPU: 1156.88, 0.0279578/step Wall: 1156.88, 0.0279578/step, 1.6231 hours remaining, 81622 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: 543000 2838.2984 12500.1959 6515.8632 267.7307 -120581.5543 1460.9374 0.0000 0.0000 31904.0424 -65094.4863 310.6768 -64872.6086 -64873.8090 311.9619 224.9706 255.2880 461143.9049 0.0708 0.8951 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 543000 PRESSURE: 543050 -138.398 -287.96 89.1021 -287.96 271.049 155.216 89.1021 155.216 130.884 GPRESSURE: 543050 58.0861 -207.274 -43.0874 -200.608 231.717 14.5564 -33.3216 247.48 58.1582 PRESSAVG: 543050 6.99056 -36.3538 22.2151 -36.3538 53.7238 132.369 22.2151 132.369 81.6074 GPRESSAVG: 543050 10.8481 -29.2157 10.331 -32.3919 56.1499 135.806 21.0874 124.212 76.1475 ENERGY: 543050 2897.1317 12516.7911 6503.4951 255.0949 -120597.8390 1440.8116 0.0000 0.0000 31910.4978 -65074.0167 310.7397 -64847.5872 -64866.4570 310.6014 87.8447 115.9871 460601.4066 47.4406 47.7152 PRESSURE: 543100 -426.802 -176.98 2.88434 -176.98 -23.2691 217.206 2.88434 217.206 -436.997 GPRESSURE: 543100 -388.042 -247.13 169.717 -199.159 -92.9692 199.633 15.5884 201.215 -305.703 PRESSAVG: 543100 -69.5804 73.7229 100.926 73.7229 -51.5906 17.2037 100.926 17.2037 38.1703 GPRESSAVG: 543100 -74.0779 66.5739 113.191 77.1042 -49.6469 23.5783 99.834 13.7036 40.6865 ENERGY: 543100 2920.4787 12461.1287 6544.8313 262.4013 -120587.8662 1447.2328 0.0000 0.0000 31940.7951 -65010.9982 311.0347 -64790.9592 -64785.4195 310.8823 -295.6894 -262.2380 461007.8847 -27.6669 -27.6794 PRESSURE: 543150 136.753 -116.094 -201.943 -116.094 -208.922 272.09 -201.943 272.09 360.082 GPRESSURE: 543150 188.291 -64.8874 -330.544 -106.589 -170.67 159.976 -191.489 484.289 310.8 PRESSAVG: 543150 14.712 30.6957 -33.6113 30.6957 -38.6687 3.25957 -33.6113 3.25957 77.2045 GPRESSAVG: 543150 16.3058 26.799 -45.8173 38.905 -43.6968 -12.0595 -20.8496 7.85646 78.9642 ENERGY: 543150 2908.9195 12462.0253 6602.7276 272.8977 -120438.3297 1446.2347 0.0000 0.0000 31787.3242 -64958.2006 309.5402 -64734.4302 -64742.0930 311.1334 95.9712 109.4736 461003.9970 17.7493 17.1911 PRESSURE: 543200 -19.1636 38.4419 286.668 38.4419 -128.434 229.075 286.668 229.075 -264.573 GPRESSURE: 543200 -137.725 25.0823 237.158 74.6316 53.876 250.367 314.892 226.411 -270.321 PRESSAVG: 543200 -53.6554 -72.4024 -44.4631 -72.4024 12.1643 -8.50881 -44.4631 -8.50881 27.7714 GPRESSAVG: 543200 -39.3955 -59.3603 -53.5423 -64.4577 9.02383 -2.13226 -47.4899 -11.0011 15.6985 ENERGY: 543200 2946.0906 12533.2515 6529.9734 288.3455 -120524.4966 1309.6181 0.0000 0.0000 31780.7690 -65136.4486 309.4764 -64909.4885 -64924.8536 310.6844 -137.3900 -118.0566 459950.9497 -4.5732 -4.8911 PRESSURE: 543250 461.851 -30.4065 -57.2879 -30.4065 408.183 -20.6113 -57.2879 -20.6113 -389.07 GPRESSURE: 543250 499.475 -63.1893 -116.139 3.67311 432.78 -135.979 72.4996 170.326 -385.419 PRESSAVG: 543250 36.1054 -142.903 -13.5051 -142.903 -50.2966 85.0574 -13.5051 85.0574 -53.0455 GPRESSAVG: 543250 32.5639 -144.28 -5.94375 -154.544 -43.2955 91.7722 -13.1212 88.862 -50.3327 ENERGY: 543250 2931.6814 12483.9104 6591.8156 261.2198 -120760.2475 1554.7156 0.0000 0.0000 31778.1579 -65158.7468 309.4509 -64936.8166 -64934.4087 310.8765 160.3213 182.2783 460036.7528 -22.4123 -20.3548 PRESSURE: 543300 313.356 -172.854 64.2146 -172.854 296.431 102.25 64.2146 102.25 -286.851 GPRESSURE: 543300 370.354 -61.7817 55.8776 -91.3343 262.848 32.8799 -61.5721 17.849 -174.835 PRESSAVG: 543300 21.9011 2.14969 22.9657 2.14969 22.5281 83.4201 22.9657 83.4201 8.39439 GPRESSAVG: 543300 23.2139 10.0898 20.9731 2.0844 19.0822 73.2522 23.4932 78.3689 12.0494 ENERGY: 543300 2919.2236 12574.0432 6570.0914 248.0168 -120674.9565 1438.0831 0.0000 0.0000 31825.4845 -65100.0139 309.9118 -64878.8396 -64875.6429 310.3664 107.6455 152.7890 460082.7047 17.6079 18.1152 PRESSURE: 543350 -244.15 93.149 -84.2402 93.149 -5.61393 -132.924 -84.2402 -132.924 -294.455 GPRESSURE: 543350 -314.356 2.10879 24.2848 40.3565 95.4271 -199.268 -63.9016 -102.792 -260.06 PRESSAVG: 543350 14.8968 79.5868 89.4375 79.5868 -61.5199 -40.3082 89.4375 -40.3082 -14.7587 GPRESSAVG: 543350 10.2282 77.4186 79.6953 76.583 -54.5477 -35.1572 87.4039 -37.0037 -14.1333 ENERGY: 543350 2937.1685 12470.3156 6565.0277 254.8377 -120826.4761 1453.5526 0.0000 0.0000 32084.8866 -65060.6874 312.4378 -64838.8787 -64834.6200 312.0223 -181.4065 -159.6631 461164.1872 -20.4606 -19.4843 PRESSURE: 543400 -29.3285 117.436 -305.243 117.436 -125.26 -122.701 -305.243 -122.701 169.255 GPRESSURE: 543400 -46.1931 117.701 -186.764 61.2648 36.6784 -52.9284 -288.258 46.7421 78.2265 PRESSAVG: 543400 -53.6817 100.5 -46.5981 100.5 -56.3581 3.20621 -46.5981 3.20621 -55.227 GPRESSAVG: 543400 -49.0705 92.4866 -42.6002 96.0991 -49.5972 8.59275 -40.0702 14.5832 -52.9681 ENERGY: 543400 2899.1255 12483.9272 6601.6262 273.0106 -120853.2290 1553.7294 0.0000 0.0000 31909.6810 -65132.1290 310.7317 -64908.0877 -64909.5354 311.1542 4.8889 22.9039 461369.2179 -55.0889 -50.5453 PRESSURE: 543450 -178.405 -379.071 16.7429 -379.071 -183.289 -142.059 16.7429 -142.059 -136.693 GPRESSURE: 543450 -89.5153 -226.651 -61.6196 -335.628 -201.049 -141.649 55.3422 -249.465 -128.304 PRESSAVG: 543450 21.7873 -18.1352 -73.7434 -18.1352 -39.6995 -136.488 -73.7434 -136.488 0.089721 GPRESSAVG: 543450 22.1113 -9.57098 -60.4723 -6.4157 -43.8632 -135.522 -84.1999 -143.717 0.587769 ENERGY: 543450 2907.0207 12660.2392 6530.4809 259.3721 -120619.7600 1425.4118 0.0000 0.0000 31563.0693 -65274.1661 307.3564 -65049.1287 -65058.4981 310.4995 -166.1288 -139.6226 462272.0743 -5.9409 -7.0547 PRESSURE: 543500 96.3471 119.259 -3.78386 119.259 311.817 409.374 -3.78386 409.374 267.163 GPRESSURE: 543500 214.747 3.84986 -62.676 -15.2913 285.607 471.138 -40.2861 459.818 264.863 PRESSAVG: 543500 11.6429 141.199 -61.2641 141.199 8.40673 81.1509 -61.2641 81.1509 26.8761 GPRESSAVG: 543500 13.5544 127.74 -69.6982 138.789 9.46939 85.8116 -54.4097 66.9562 26.6369 TIMING: 543500 CPU: 1170.81, 0.0278654/step Wall: 1170.81, 0.0278654/step, 1.61387 hours remaining, 81487 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: 543500 2871.7955 12534.5577 6592.0585 251.4601 -120957.7734 1575.0928 0.0000 0.0000 31745.2540 -65387.5549 309.1305 -65162.4315 -65173.1332 309.4344 225.1091 255.0726 461285.3956 15.6419 16.5536 PRESSURE: 543550 53.4692 -132.151 -78.6742 -132.151 8.81761 181.549 -78.6742 181.549 -211.42 GPRESSURE: 543550 48.8143 5.51116 -51.8579 -114.973 -6.0203 212.465 -65.2251 267.757 -106.85 PRESSAVG: 543550 -45.8776 2.08325 -84.6848 2.08325 10.7927 133.743 -84.6848 133.743 75.2641 GPRESSAVG: 543550 -43.3215 18.5639 -83.2037 -11.2031 18.4797 130.413 -75.8003 163.552 69.4433 ENERGY: 543550 2882.7732 12407.0788 6531.9478 281.0070 -120981.6032 1596.2621 0.0000 0.0000 31782.1974 -65500.3368 309.4903 -65277.8294 -65277.0164 309.0027 -49.7111 -21.3519 461106.3547 13.3931 14.8671 PRESSURE: 543600 81.3609 24.9487 -7.61561 24.9487 82.4469 115.404 -7.61561 115.404 -94.4473 GPRESSURE: 543600 54.0162 -9.23849 25.7791 1.66427 161.636 116.238 -39.5464 92.6177 -76.4996 PRESSAVG: 543600 -39.2933 -17.7682 -49.0442 -17.7682 -24.7901 34.021 -49.0442 34.021 -17.9561 GPRESSAVG: 543600 -43.2784 -22.0308 -56.2663 -3.36026 -24.4568 39.9287 -57.7171 19.7115 -11.4807 ENERGY: 543600 2972.9979 12597.2394 6597.2563 278.5840 -120961.3910 1520.1839 0.0000 0.0000 31671.3146 -65323.8150 308.4105 -65095.7520 -65119.8593 309.4350 23.1201 46.3843 461515.6623 -27.3465 -26.4053 PRESSURE: 543650 -81.6385 -52.9133 114.313 -52.9133 -19.0955 154.086 114.313 154.086 -162.317 GPRESSURE: 543650 -99.2636 -82.2072 262.307 29.3962 97.5849 234.837 109.837 268.642 -168.802 PRESSAVG: 543650 5.81859 6.55899 8.14485 6.55899 86.0737 84.0307 8.14485 84.0307 7.59957 GPRESSAVG: 543650 5.39387 10.9919 4.05927 3.45778 91.7807 77.3081 4.83493 84.6381 7.95307 ENERGY: 543650 2924.1386 12508.1775 6574.1173 266.1663 -120701.6018 1477.5759 0.0000 0.0000 31579.2682 -65372.1579 307.5142 -65147.7868 -65152.8465 308.6809 -87.6837 -56.8267 461104.5072 33.1640 35.0425 PRESSURE: 543700 -422.339 93.6881 -77.189 93.6881 -13.763 24.7041 -77.189 24.7041 -156.224 GPRESSURE: 543700 -364.857 153.44 -23.8669 44.6187 -35.0901 3.41109 -211.812 221.073 -139.656 PRESSAVG: 543700 12.4687 -47.6361 -88.5744 -47.6361 -52.8473 30.2513 -88.5744 30.2513 21.1802 GPRESSAVG: 543700 15.874 -38.9603 -80.3521 -55.1568 -58.8263 30.8712 -79.3531 30.9226 23.7186 ENERGY: 543700 2899.8631 12540.5342 6517.6080 269.9485 -120759.9931 1390.1504 0.0000 0.0000 31707.0643 -65434.8246 308.7586 -65212.5089 -65210.3052 309.8994 -197.4420 -179.8679 461119.7091 -6.3995 -6.4112 PRESSURE: 543750 -123.083 35.8125 -66.6709 35.8125 15.6848 0.380248 -66.6709 0.380248 70.7254 GPRESSURE: 543750 -131.27 9.49664 -202.682 -28.7159 50.431 76.1756 5.38973 -13.3501 108.444 PRESSAVG: 543750 -39.05 56.6447 -87.0283 56.6447 -22.6454 22.6518 -87.0283 22.6518 61.6391 GPRESSAVG: 543750 -38.9497 48.482 -85.0962 59.8362 -18.1487 31.6263 -97.0058 15.8538 53.8356 ENERGY: 543750 2880.4737 12519.2385 6507.4765 269.8298 -120739.2990 1405.2111 0.0000 0.0000 31807.7081 -65349.3612 309.7387 -65127.1637 -65129.3426 309.5185 -12.2242 9.2017 460444.9657 -0.0188 -1.0876 PRESSURE: 543800 -401.964 -343.367 72.9485 -343.367 -287.042 106.99 72.9485 106.99 -120.987 GPRESSURE: 543800 -346.377 -388.09 128.627 -219.772 -297.59 -69.1645 149.411 129.516 -68.5119 PRESSAVG: 543800 -136.804 78.3495 -1.72785 78.3495 38.4731 17.2592 -1.72785 17.2592 26.3266 GPRESSAVG: 543800 -138.489 82.8196 0.735393 83.3279 32.7592 16.8633 -0.190342 25.3955 43.3524 ENERGY: 543800 2919.0291 12437.8288 6534.5954 250.8100 -120384.1799 1179.3189 0.0000 0.0000 31810.6648 -65251.9329 309.7675 -65029.7795 -65033.4235 309.5379 -269.9976 -237.4931 460715.7307 -24.0016 -20.7924 PRESSURE: 543850 117.274 78.1853 -230.03 78.1853 174.964 -272.453 -230.03 -272.453 244.626 GPRESSURE: 543850 148.544 -57.2265 -152.633 -28.948 151.136 -142.923 -299.902 -222.994 232.985 PRESSAVG: 543850 60.2682 24.5564 -6.51111 24.5564 2.77403 -73.3436 -6.51111 -73.3436 48.7935 GPRESSAVG: 543850 60.0391 23.2671 -10.2073 18.6273 7.18166 -62.433 -3.35681 -88.4249 41.5646 ENERGY: 543850 2854.9198 12460.7725 6528.3124 265.1891 -120659.1211 1450.5296 0.0000 0.0000 31811.5364 -65287.8612 309.7760 -65067.3025 -65064.9877 310.3276 178.9544 177.5553 460486.8529 37.2786 36.2618 PRESSURE: 543900 142.036 -266.388 -211.384 -266.388 111.669 74.3266 -211.384 74.3266 257.363 GPRESSURE: 543900 156.293 -191.539 -235.059 -235.693 136.712 227.488 -300.578 145.864 253.765 PRESSAVG: 543900 -25.8364 -37.0377 -83.1273 -37.0377 -43.5483 94.6309 -83.1273 94.6309 -83.624 GPRESSAVG: 543900 -21.7293 -40.6816 -93.1747 -36.5018 -42.118 99.1119 -80.5388 102.224 -84.1227 ENERGY: 543900 2781.0284 12431.4847 6573.6692 270.9135 -120603.3077 1446.3627 0.0000 0.0000 31856.3875 -65243.4618 310.2127 -65023.9875 -65018.1028 309.9451 170.3562 182.2564 460696.1150 -51.0029 -49.3233 PRESSURE: 543950 -81.9533 -38.5215 -21.5332 -38.5215 -169.071 627.257 -21.5332 627.257 -271.535 GPRESSURE: 543950 -195.652 -50.6921 180.105 -16.4601 -33.0914 639.254 -31.7547 366.061 -226.661 PRESSAVG: 543950 21.105 -54.978 79.9314 -54.978 -98.9058 43.9485 79.9314 43.9485 26.911 GPRESSAVG: 543950 15.8588 -53.9897 87.9595 -54.9062 -96.9728 36.2778 70.8259 38.2568 25.599 ENERGY: 543950 2897.0406 12409.9328 6510.9687 267.4479 -120770.3235 1334.0690 0.0000 0.0000 32075.8184 -65275.0462 312.3495 -65059.9979 -65037.9585 310.4296 -174.1865 -151.8016 460274.5926 -16.9633 -18.5050 WRITING COORDINATES TO DCD FILE AT STEP 544000 WRITING COORDINATES TO RESTART FILE AT STEP 544000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 544000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 544000 -349.187 144.075 -24.3697 144.075 -356.239 -171.543 -24.3697 -171.543 -463.724 GPRESSURE: 544000 -252.221 -71.6187 -57.8256 122.698 -488.087 -122.022 16.4304 -237.005 -316.845 PRESSAVG: 544000 -82.1655 71.4221 24.0255 71.4221 140.011 30.4119 24.0255 30.4119 -30.7076 GPRESSAVG: 544000 -81.341 74.9504 34.6885 68.6905 141.383 31.5474 35.6522 26.4852 -29.1985 TIMING: 544000 CPU: 1184.73, 0.027849/step Wall: 1184.73, 0.027849/step, 1.60905 hours remaining, 81620 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: 544000 2923.7532 12409.6921 6503.4137 256.7753 -120290.9461 1241.9575 0.0000 0.0000 31757.1377 -65198.2166 309.2463 -64977.3379 -64978.3100 311.1889 -389.7169 -352.3844 460985.2828 9.0459 10.2813 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 544000 PRESSURE: 544050 573.984 15.9632 -60.921 15.9632 130.4 129.078 -60.921 129.078 587.755 GPRESSURE: 544050 626.408 34.62 -89.1567 42.2588 146.156 25.6771 -79.8082 110.774 568.209 PRESSAVG: 544050 88.5283 -105.588 36.8264 -105.588 31.6331 44.8238 36.8264 44.8238 -55.9206 GPRESSAVG: 544050 93.3867 -108.39 30.2539 -109.13 29.2691 50.1131 31.6351 46.1841 -57.6553 ENERGY: 544050 2878.8642 12375.5886 6570.3513 259.6015 -120744.3328 1447.1321 0.0000 0.0000 31884.8909 -65327.9041 310.4903 -65111.9586 -65090.1185 310.0930 430.7130 446.9243 459893.2375 21.4136 21.6668 PRESSURE: 544100 -145.872 -327.49 89.613 -327.49 -271.972 103.667 89.613 103.667 -436.515 GPRESSURE: 544100 -190.965 -296.328 93.9948 -286.722 -137.139 -9.39279 111.242 85.3969 -400.079 PRESSAVG: 544100 -65.677 -114.306 -164.392 -114.306 53.9669 166.494 -164.392 166.494 36.9219 GPRESSAVG: 544100 -66.9049 -100.805 -154.869 -106.983 58.2415 167.849 -169.107 171.127 37.4901 ENERGY: 544100 2830.7847 12519.1272 6506.1511 266.1698 -120778.0144 1443.9062 0.0000 0.0000 31766.1669 -65445.7084 309.3342 -65223.5979 -65227.0675 309.9556 -284.7862 -242.7278 459752.6768 8.4040 9.6089 PRESSURE: 544150 152.334 131.61 -174.617 131.61 -431.292 10.8149 -174.617 10.8149 -159.059 GPRESSURE: 544150 202.641 71.9687 -238.049 -44.344 -376.52 3.44094 -19.8338 -93.5206 -178.597 PRESSAVG: 544150 42.0219 47.798 19.0691 47.798 -80.4138 50.8652 19.0691 50.8652 -136.474 GPRESSAVG: 544150 36.2942 38.2717 20.7052 40.154 -80.4645 51.7934 24.0047 49.4169 -129.984 ENERGY: 544150 2883.4644 12381.8376 6533.4575 271.3323 -120684.8767 1507.8883 0.0000 0.0000 31779.1684 -65327.7283 309.4608 -65103.4070 -65118.8479 310.2161 -146.0058 -117.4919 459803.2205 -58.2886 -58.0513 PRESSURE: 544200 239.134 -357.475 53.4312 -357.475 313.084 -293.104 53.4312 -293.104 -107.465 GPRESSURE: 544200 306.78 -242.732 46.4312 -233.141 368.594 -255.838 117.133 -254.149 -224.207 PRESSAVG: 544200 2.32154 -5.03926 -57.7485 -5.03926 26.0685 52.89 -57.7485 52.89 -37.5697 GPRESSAVG: 544200 14.4568 -8.87614 -72.8416 1.16212 25.7456 43.9955 -47.6059 56.2393 -44.648 ENERGY: 544200 2881.7570 12406.1492 6524.1413 285.6040 -120698.0708 1474.1033 0.0000 0.0000 31765.0446 -65361.2713 309.3232 -65140.4654 -65138.7036 310.0383 148.2507 150.3893 460152.7775 -3.0599 -1.4819 PRESSURE: 544250 -374.008 -93.2498 65.8319 -93.2498 -154.36 -205.719 65.8319 -205.719 75.4704 GPRESSURE: 544250 -242.13 -103.821 10.7308 -118.519 -173.917 -132.148 -9.11112 -278.292 12.1206 PRESSAVG: 544250 13.6464 -37.7449 -19.5239 -37.7449 53.6806 -14.8725 -19.5239 -14.8725 21.7591 GPRESSAVG: 544250 21.2998 -32.6982 -5.69693 -39.247 51.4817 -5.78206 -37.5267 -14.5308 20.1379 ENERGY: 544250 2924.6622 12440.5721 6503.5145 273.7178 -120937.9103 1450.3672 0.0000 0.0000 31967.6588 -65377.4175 311.2963 -65153.2734 -65164.9650 310.5452 -150.9658 -134.6422 461365.9707 29.6954 30.9731 PRESSURE: 544300 433.467 121.536 41.3166 121.536 -161.714 37.7846 41.3166 37.7846 -303.779 GPRESSURE: 544300 271.211 140.323 30.9792 276.83 -1.67498 150.651 33.7698 -238.42 -202.736 PRESSAVG: 544300 15.966 78.1365 16.5273 78.1365 -66.8998 39.0885 16.5273 39.0885 -14.943 GPRESSAVG: 544300 11.1394 74.8636 10.8471 76.9415 -66.3515 39.8144 20.2793 27.9802 -8.4718 ENERGY: 544300 2878.1978 12433.4337 6476.7765 254.9792 -120790.8944 1519.2830 0.0000 0.0000 31822.5447 -65405.6795 309.8832 -65182.8696 -65188.0471 310.0786 -10.6753 22.2665 461448.2124 -21.9589 -21.2280 PRESSURE: 544350 29.2623 -299.65 -240.093 -299.65 34.4701 -15.1503 -240.093 -15.1503 74.4841 GPRESSURE: 544350 128.414 -292.106 -218.095 -387.425 -71.2544 -45.6027 -271.781 -14.983 45.201 PRESSAVG: 544350 39.0568 -77.1691 -97.852 -77.1691 6.74562 -67.4754 -97.852 -67.4754 27.0763 GPRESSAVG: 544350 39.5293 -75.4459 -86.7896 -66.916 1.01437 -68.7113 -90.8776 -51.938 25.8218 ENERGY: 544350 2912.5584 12434.5957 6517.1208 292.3779 -121049.1933 1708.5714 0.0000 0.0000 31771.9484 -65412.0207 309.3905 -65190.1136 -65187.7725 310.4223 46.0722 34.1201 460161.4272 24.2929 22.1218 PRESSURE: 544400 -340.99 224.349 227.028 224.349 144.616 -71.8496 227.028 -71.8496 63.8048 GPRESSURE: 544400 -251.67 62.5539 218.838 259.581 177.982 -185.553 112.539 -124.189 70.3567 PRESSAVG: 544400 -1.37466 38.5833 66.3073 38.5833 -87.5964 32.5135 66.3073 32.5135 -34.7045 GPRESSAVG: 544400 -0.895149 31.175 57.6274 27.8293 -88.1313 29.6248 63.0785 31.3719 -37.2341 ENERGY: 544400 2895.8943 12471.2191 6540.5641 258.3405 -120918.4652 1562.4515 0.0000 0.0000 31851.8857 -65338.1101 310.1689 -65113.9177 -65121.3295 309.8195 -44.1900 -1.1104 461338.3313 -41.2252 -42.0868 PRESSURE: 544450 -0.528138 2.13374 68.7113 2.13374 239.66 -307.494 68.7113 -307.494 73.8463 GPRESSURE: 544450 -0.359004 54.0764 64.2427 59.6928 240.931 -188.727 98.9389 -270.466 88.0842 PRESSAVG: 544450 -23.8737 -68.462 -9.33475 -68.462 -20.8347 -203.821 -9.33475 -203.821 -49.6567 GPRESSAVG: 544450 -23.9897 -61.3279 -3.54192 -69.1317 -15.9081 -203.556 -22.9608 -201.38 -51.1258 ENERGY: 544450 2886.0196 12359.6942 6512.0724 253.0411 -120893.2191 1616.9149 0.0000 0.0000 32091.8219 -65173.6550 312.5054 -64954.1987 -64942.0253 309.5363 104.3262 109.5522 461043.5498 -31.4550 -30.3412 PRESSURE: 544500 -77.6978 -384.701 -268.859 -384.701 6.40547 31.0141 -268.859 31.0141 -754.491 GPRESSURE: 544500 -102.944 -378.433 -179.569 -217.499 10.0296 -230.453 -350.943 103.586 -685.56 PRESSAVG: 544500 -13.1429 -42.7714 -114.026 -42.7714 11.9951 -63.5524 -114.026 -63.5524 44.6394 GPRESSAVG: 544500 -16.5114 -40.9731 -114.607 -47.6941 10.919 -58.1025 -100.98 -70.0233 48.1338 TIMING: 544500 CPU: 1198.79, 0.0281091/step Wall: 1198.79, 0.0281091/step, 1.62018 hours remaining, 81491 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: 544500 2865.2407 12496.9785 6607.8595 247.9270 -120416.8956 1244.3661 0.0000 0.0000 31783.5278 -65170.9959 309.5032 -64950.8949 -64941.5454 310.4254 -275.2609 -259.4917 461464.1754 14.4972 14.1805 PRESSURE: 544550 68.8776 -107.037 115.231 -107.037 -302.088 -278.192 115.231 -278.192 -219.222 GPRESSURE: 544550 78.5026 -148.289 173.295 -110.507 -357.385 -277.256 -37.8806 -319.66 -103.223 PRESSAVG: 544550 53.5838 51.9063 -10.7346 51.9063 12.363 -20.6436 -10.7346 -20.6436 -31.0118 GPRESSAVG: 544550 54.2909 52.0568 -22.7824 71.0067 8.41854 -20.1503 -12.5525 -25.0896 -30.5757 ENERGY: 544550 2881.8677 12466.3326 6515.8885 266.3026 -120658.5673 1502.8890 0.0000 0.0000 31777.2153 -65248.0717 309.4418 -65026.5695 -65023.9561 309.8159 -150.8109 -127.3682 460321.0686 11.6450 10.7112 PRESSURE: 544600 -307.785 -32.1494 82.789 -32.1494 -584.057 -20.6382 82.789 -20.6382 -296.308 GPRESSURE: 544600 -371.932 -124.442 141.502 -212.826 -386.213 -33.7806 60.4938 -0.466219 -353.396 PRESSAVG: 544600 44.8307 2.58116 87.1344 2.58116 -69.2185 -145.033 87.1344 -145.033 -21.9733 GPRESSAVG: 544600 41.8311 1.52754 99.8718 -6.75147 -57.6962 -144.811 97.4515 -139.14 -22.1952 ENERGY: 544600 3008.2334 12673.5207 6568.4948 277.6053 -120761.6741 1316.0506 0.0000 0.0000 31688.0952 -65229.6740 308.5739 -65005.5145 -65014.6849 309.7482 -396.0497 -370.5137 460383.9505 -15.4537 -12.6868 PRESSURE: 544650 -244.924 -185.033 -197.889 -185.033 204.839 69.9757 -197.889 69.9757 562.529 GPRESSURE: 544650 -145.604 -112.486 -199.436 -73.3755 268.846 -80.8734 -82.2231 180.336 481.63 PRESSAVG: 544650 88.2007 -96.044 188.949 -96.044 11.3143 5.29544 188.949 5.29544 72.0754 GPRESSAVG: 544650 84.8951 -74.826 185.786 -98.8607 7.11853 4.83581 187.242 12.1988 73.711 ENERGY: 544650 2958.9138 12442.1883 6539.3960 277.7827 -121116.5148 1690.0819 0.0000 0.0000 32002.9689 -65205.1832 311.6401 -64980.9941 -64985.9019 311.4404 174.1481 201.6240 460489.0703 57.1968 55.2416 PRESSURE: 544700 92.3189 54.2928 -162.9 54.2928 -264.368 16.7448 -162.9 16.7448 240.225 GPRESSURE: 544700 194.365 -57.1098 -132.672 74.7254 -313.432 35.7958 -92.3224 44.1327 266.531 PRESSAVG: 544700 -154.902 -18.3268 63.557 -18.3268 -2.68067 -64.8144 63.557 -64.8144 16.3064 GPRESSAVG: 544700 -144.484 -16.4737 61.7928 -23.7096 -9.30538 -78.3048 57.9521 -62.4468 14.1139 ENERGY: 544700 2950.9375 12554.5505 6558.0380 265.5135 -120740.7210 1439.1544 0.0000 0.0000 31717.2564 -65255.2707 308.8579 -65030.8674 -65035.1181 310.6277 22.7252 49.1547 460036.6941 -47.0919 -46.5586 PRESSURE: 544750 202.224 -17.8836 -137.586 -17.8836 179.434 169.825 -137.586 169.825 88.2731 GPRESSURE: 544750 83.1982 99.8367 -125.422 -29.9912 305.198 160.545 -140.139 286.195 193.958 PRESSAVG: 544750 110.179 -76.5785 43.1424 -76.5785 14.0602 45.9735 43.1424 45.9735 86.2834 GPRESSAVG: 544750 103.868 -81.6695 54.3736 -81.755 20.1995 54.6911 45.5628 41.2951 91.6879 ENERGY: 544750 2935.3828 12494.5415 6499.4086 280.3058 -120960.1651 1522.0655 0.0000 0.0000 31920.4135 -65308.0474 310.8362 -65086.4609 -65080.0665 310.0132 156.6438 194.1179 459096.0715 70.1742 71.9185 PRESSURE: 544800 -48.5524 -152.25 -41.5855 -152.25 -313.332 -331.19 -41.5855 -331.19 -450.304 GPRESSURE: 544800 -95.4808 -121.724 -64.9091 -145.269 -169.116 -245.284 107.402 -269.689 -477.271 PRESSAVG: 544800 -35.2333 -122.731 -57.7086 -122.731 23.7183 -5.94471 -57.7086 -5.94471 24.9822 GPRESSAVG: 544800 -42.65 -131.789 -59.7868 -112.951 27.3964 -9.95666 -71.4037 -2.1374 28.3233 ENERGY: 544800 2946.9866 12539.5099 6530.4735 247.8977 -121059.3201 1471.5263 0.0000 0.0000 32092.5872 -65230.3389 312.5128 -65004.7587 -65015.5287 310.6661 -270.7294 -247.2892 459489.6332 4.4891 4.3566 PRESSURE: 544850 70.7293 -4.97306 -138.172 -4.97306 497.643 -261.122 -138.172 -261.122 363.643 GPRESSURE: 544850 253.715 -238.143 -120.729 -13.845 447.711 -205.67 110.007 -208.623 308.287 PRESSAVG: 544850 31.5208 -53.9861 -79.7406 -53.9861 82.2255 44.4626 -79.7406 44.4626 62.4396 GPRESSAVG: 544850 39.4254 -57.8659 -77.4046 -61.5558 79.3266 45.2811 -57.838 44.1076 53.7019 ENERGY: 544850 2806.0416 12614.8572 6494.2574 283.9771 -121190.4609 1845.3384 0.0000 0.0000 31928.7656 -65217.2237 310.9175 -64992.1720 -65001.5882 311.9790 310.6720 336.5710 459374.2180 58.7286 57.4846 PRESSURE: 544900 -461.665 -84.9547 459.907 -84.9547 -135.326 1.37595 459.907 1.37595 -102.947 GPRESSURE: 544900 -367.001 48.2149 446.375 -46.1106 -186.772 47.7697 384.786 -51.7155 -60.5792 PRESSAVG: 544900 -18.1234 -50.6922 -75.5677 -50.6922 29.9586 9.86342 -75.5677 9.86342 -60.9616 GPRESSAVG: 544900 -27.2892 -55.0861 -78.0357 -44.3668 23.6355 7.80175 -81.5688 17.087 -53.7468 ENERGY: 544900 2903.3407 12637.7629 6490.6583 272.1681 -120886.3689 1586.9040 0.0000 0.0000 31844.2675 -65151.2673 310.0947 -64930.4376 -64928.1135 310.6680 -233.3124 -204.7843 459995.0280 -16.3755 -19.1335 PRESSURE: 544950 -172.551 88.6057 -43.4641 88.6057 -53.6444 -114.953 -43.4641 -114.953 220.075 GPRESSURE: 544950 -184.514 11.2224 -62.1873 247.69 91.7494 -140.628 -9.74363 -248.57 185.587 PRESSAVG: 544950 -35.4487 -150.613 -35.4467 -150.613 -14.5483 -59.6819 -35.4467 -59.6819 144.776 GPRESSAVG: 544950 -41.7466 -141.95 -35.3777 -166.045 -5.08857 -60.0238 -39.3027 -65.877 141.32 ENERGY: 544950 2882.8822 12672.2019 6530.6163 273.1610 -120690.0750 1383.9627 0.0000 0.0000 31892.1952 -65055.0557 310.5614 -64829.2721 -64845.2596 311.5256 -2.0402 30.9409 459718.9046 31.5930 31.4949 WRITING COORDINATES TO DCD FILE AT STEP 545000 WRITING COORDINATES TO RESTART FILE AT STEP 545000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 545000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 545000 268.335 -117.619 -36.1638 -117.619 86.1429 303.56 -36.1638 303.56 235.809 GPRESSURE: 545000 310.34 44.0411 -126.379 -78.8505 69.3881 253.804 -8.22861 28.9654 298.413 PRESSAVG: 545000 3.30455 94.8935 113.12 94.8935 80.6039 -16.8019 113.12 -16.8019 -41.5186 GPRESSAVG: 545000 2.40909 104.61 107.011 95.7198 69.7492 -20.3762 122.585 -5.82338 -33.4594 TIMING: 545000 CPU: 1212.99, 0.0284003/step Wall: 1212.99, 0.0284003/step, 1.63302 hours remaining, 81588 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: 545000 2996.9776 12569.0302 6528.9288 276.2872 -121102.1529 1699.1652 0.0000 0.0000 31964.0808 -65067.6832 311.2614 -64841.6599 -64850.2657 311.8330 196.7623 226.0471 458808.0298 14.1300 12.8996 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 545000 PRESSURE: 545050 144.161 108.101 -150.432 108.101 -165.845 368.437 -150.432 368.437 -280.991 GPRESSURE: 545050 46.7717 88.8089 -167.449 89.097 -83.1344 390.663 -149.662 277.201 -182.763 PRESSAVG: 545050 -11.5323 -20.2378 -59.1734 -20.2378 -32.2578 -36.5874 -59.1734 -36.5874 -4.67922 GPRESSAVG: 545050 0.375674 -30.7332 -48.2735 -21.9378 -42.0316 -33.3632 -64.6484 -56.2913 -0.993529 ENERGY: 545050 2974.3778 12612.5050 6531.9665 288.8633 -120651.7361 1384.7852 0.0000 0.0000 31930.7494 -64928.4889 310.9369 -64702.5687 -64711.5932 312.3555 -100.8918 -73.0418 459961.0933 -16.1564 -14.2165 PRESSURE: 545100 340.298 193.701 223.993 193.701 423.822 -243.965 223.993 -243.965 -716.473 GPRESSURE: 545100 355.266 354.669 215.107 63.7423 386.758 -250.965 202.76 -151.172 -688.741 PRESSAVG: 545100 -29.7009 17.0372 7.94605 17.0372 19.166 -29.6718 7.94605 -29.6718 -27.614 GPRESSAVG: 545100 -39.5756 14.1165 2.36506 23.137 27.5003 -28.5452 18.3429 -15.0731 -25.4005 ENERGY: 545100 2880.5396 12568.3001 6584.5863 266.7570 -120864.9613 1515.7353 0.0000 0.0000 31902.4696 -65146.5734 310.6615 -64918.8086 -64933.5746 310.9472 15.8821 17.7612 459015.5704 -12.7163 -12.4919 PRESSURE: 545150 -9.68624 14.9849 143.91 14.9849 160.412 -58.1536 143.91 -58.1536 -330.307 GPRESSURE: 545150 42.1594 48.3623 76.2366 87.6048 91.2807 -50.7059 217.634 35.0135 -190.066 PRESSAVG: 545150 78.739 -31.8564 -67.5771 -31.8564 23.5343 55.7262 -67.5771 55.7262 -1.49125 GPRESSAVG: 545150 82.8373 -27.4025 -67.6773 -31.7267 20.7766 59.7732 -68.2994 57.4347 -7.76345 ENERGY: 545150 2923.8370 12579.2249 6570.5245 263.6725 -120754.4571 1404.9029 0.0000 0.0000 31676.4715 -65335.8238 308.4607 -65113.3108 -65109.6311 309.8017 -59.8605 -18.8754 459431.5039 33.5940 31.9501 PRESSURE: 545200 200.867 143.587 172.282 143.587 -140.623 -37.4991 172.282 -37.4991 109.851 GPRESSURE: 545200 179.481 191.458 160.917 -35.9464 -88.2023 4.47093 223.438 107.501 163.256 PRESSAVG: 545200 -77.1297 49.3239 75.9682 49.3239 -4.82144 45.7233 75.9682 45.7233 27.997 GPRESSAVG: 545200 -82.7781 44.016 83.5371 42.3957 -12.1449 40.3678 79.6294 49.388 38.8809 ENERGY: 545200 2860.8703 12463.3909 6528.6880 248.6607 -120932.1852 1529.4022 0.0000 0.0000 31931.3922 -65369.7810 310.9431 -65144.7299 -65154.6110 310.5307 56.6982 84.8450 459034.9494 -17.9847 -18.6807 PRESSURE: 545250 -0.495672 -214.777 -137.575 -214.777 -80.3305 -109.238 -137.575 -109.238 427.939 GPRESSURE: 545250 65.9263 -195.618 -175.764 -179.695 101.333 -246.002 -156.116 -154.41 266.27 PRESSAVG: 545250 43.3825 -37.2496 35.8545 -37.2496 5.40082 22.2095 35.8545 22.2095 21.8208 GPRESSAVG: 545250 46.0964 -42.9215 24.3072 -22.4809 13.1865 14.2966 35.2137 15.5647 11.8034 ENERGY: 545250 2949.1137 12413.7218 6601.0055 283.2886 -121057.9941 1557.9547 0.0000 0.0000 31770.8878 -65482.0220 309.3802 -65257.8510 -65263.8509 310.5244 115.7042 144.5098 459549.8604 23.5347 23.6954 PRESSURE: 545300 -472.163 19.7345 -264.017 19.7345 360.577 -145.916 -264.017 -145.916 -380.284 GPRESSURE: 545300 -504.329 5.42363 -204.964 114.968 314.683 -219.621 -336.203 -178.993 -235.065 PRESSAVG: 545300 -40.1569 66.8398 29.0306 66.8398 62.1922 30.6025 29.0306 30.6025 -76.6861 GPRESSAVG: 545300 -34.3287 70.1153 29.9562 62.2513 57.2907 25.8902 31.9881 41.7147 -76.7434 ENERGY: 545300 2865.2856 12402.7646 6589.5514 263.3890 -120727.0194 1241.4209 0.0000 0.0000 31890.7461 -65473.8618 310.5473 -65250.6040 -65250.8345 309.5257 -163.9567 -141.5705 459694.5654 -18.2169 -17.9271 PRESSURE: 545350 -219.991 -197.152 -20.3811 -197.152 -123.645 116.593 -20.3811 116.593 -907.47 GPRESSURE: 545350 -122.332 -334.76 -101.092 -85.6406 -114.092 115.296 -43.5387 87.6869 -946.707 PRESSAVG: 545350 -13.6902 -18.8049 32.7425 -18.8049 -23.3598 -58.6438 32.7425 -58.6438 -37.999 GPRESSAVG: 545350 -28.5217 -19.0896 38.3514 -24.3726 -17.1261 -61.4853 36.8948 -69.4792 -34.6046 ENERGY: 545350 2911.1085 12534.1628 6632.5578 279.0021 -120881.9904 1191.9654 0.0000 0.0000 31872.2362 -65460.9577 310.3671 -65238.8442 -65236.0414 309.9314 -417.0356 -394.3772 460354.2547 -25.0163 -26.7508 PRESSURE: 545400 204.669 -32.3124 1.35359 -32.3124 80.2437 23.8369 1.35359 23.8369 -64.1947 GPRESSURE: 545400 266.7 -103.432 52.802 -69.8204 45.4674 133.546 -3.44862 11.2889 -1.72675 PRESSAVG: 545400 39.8118 84.7374 -90.4721 84.7374 -10.0995 -43.9318 -90.4721 -43.9318 -148.048 GPRESSAVG: 545400 43.7156 71.6959 -84.5712 84.5136 -12.3314 -45.6282 -100.761 -33.4889 -149.785 ENERGY: 545400 2904.7754 12422.6122 6629.5139 264.5947 -120981.6020 1456.1442 0.0000 0.0000 32012.5815 -65291.3800 311.7337 -65071.8624 -65061.1840 310.8367 73.5727 103.4804 459271.0627 -39.4454 -39.4670 PRESSURE: 545450 159.694 -209.581 -22.2908 -209.581 -105.319 228.526 -22.2908 228.526 13.8252 GPRESSURE: 545450 70.6669 -89.8576 28.839 -294.389 -49.188 265.453 -42.7498 79.62 117.824 PRESSAVG: 545450 116.821 -50.3892 -21.0374 -50.3892 13.7515 58.4851 -21.0374 58.4851 128.261 GPRESSAVG: 545450 117.897 -43.663 -34.1118 -51.2474 15.4553 55.2868 -10.0345 52.6449 127.271 ENERGY: 545450 2866.6102 12420.0915 6593.9355 250.1501 -121076.8891 1531.5351 0.0000 0.0000 32046.4427 -65368.1240 312.0635 -65144.6991 -65147.5526 311.1714 22.7331 46.4343 459372.9224 86.2779 86.8745 PRESSURE: 545500 -269.394 -253.07 -416.244 -253.07 162.897 168.824 -416.244 168.824 119.915 GPRESSURE: 545500 -79.9111 -125.37 -223.388 -236.308 107.173 70.3523 -339.18 254.501 51.2196 PRESSAVG: 545500 -50.6979 -20.591 -64.6356 -20.591 -49.6648 6.91357 -64.6356 6.91357 -51.0904 GPRESSAVG: 545500 -46.0808 -11.3874 -51.4257 -13.1534 -49.376 15.2134 -63.2897 4.92864 -56.2968 TIMING: 545500 CPU: 1227.12, 0.0282535/step Wall: 1227.12, 0.0282535/step, 1.62065 hours remaining, 81486 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: 545500 2922.8144 12431.8597 6583.4430 261.7666 -120621.8392 1403.2844 0.0000 0.0000 31792.7806 -65225.8905 309.5933 -65004.6780 -65001.9955 309.9355 4.4728 26.1603 460402.4421 -50.4844 -50.5845 PRESSURE: 545550 -175.187 642.724 103.041 642.724 -246.838 157.539 103.041 157.539 127.565 GPRESSURE: 545550 -55.1882 484.393 52.059 444.174 -212.244 35.9941 189.023 233.136 101.455 PRESSAVG: 545550 -75.4342 81.8185 -35.1056 81.8185 -54.504 19.8402 -35.1056 19.8402 -36.6211 GPRESSAVG: 545550 -70.7099 79.3115 -41.4188 75.558 -59.8838 21.4991 -48.8146 29.6464 -37.3716 ENERGY: 545550 2922.1911 12575.2148 6568.8450 270.0149 -120682.0582 1399.1956 0.0000 0.0000 31842.2355 -65104.3613 310.0749 -64884.3635 -64875.5620 310.4048 -98.1532 -55.3258 460832.6395 -55.5198 -55.9884 PRESSURE: 545600 -229.288 386.175 -51.7641 386.175 59.7317 -7.64631 -51.7641 -7.64631 348.19 GPRESSURE: 545600 -299.89 373.387 -18.1021 313.394 140.378 42.6774 16.4088 -134.829 405.051 PRESSAVG: 545600 67.2943 78.3825 51.1273 78.3825 55.5404 -4.95571 51.1273 -4.95571 -49.0359 GPRESSAVG: 545600 59.6427 73.9287 49.6889 84.5894 58.6179 1.52584 59.1579 -10.1093 -43.2956 ENERGY: 545600 2958.1426 12397.9704 6529.5145 277.1624 -120703.9501 1302.4268 0.0000 0.0000 32151.1748 -65087.5587 313.0833 -64866.0846 -64863.8983 311.5815 59.5445 81.8459 459274.3598 24.5996 24.9883 PRESSURE: 545650 -70.9065 -84.59 141.388 -84.59 -58.2885 77.821 141.388 77.821 168.512 GPRESSURE: 545650 29.754 3.13227 -29.6649 -32.1525 -97.8294 6.7828 -72.2689 192.152 205.453 PRESSAVG: 545650 -25.2707 132.477 -37.1421 132.477 -8.80751 70.855 -37.1421 70.855 83.767 GPRESSAVG: 545650 -15.558 136.519 -39.9495 121.569 -18.0063 57.0237 -42.8396 87.8919 81.5144 ENERGY: 545650 2886.8617 12467.7974 6520.9327 280.8176 -120486.6056 1257.4433 0.0000 0.0000 32012.4386 -65060.3143 311.7323 -64835.9339 -64846.6396 311.5228 13.1058 45.7926 459315.0695 16.5629 15.9833 PRESSURE: 545700 -261.991 29.7436 -217.22 29.7436 -181.803 -174.44 -217.22 -174.44 -251.234 GPRESSURE: 545700 -212.924 100.638 -272.714 28.6212 -203.066 -6.01224 -344.771 -54.7219 -255.301 PRESSAVG: 545700 -45.8331 83.6706 -80.4705 83.6706 97.9371 97.0967 -80.4705 97.0967 -56.9858 GPRESSAVG: 545700 -52.6999 96.3147 -82.2814 75.6954 107.795 108.107 -84.658 85.5979 -64.0779 ENERGY: 545700 2891.7499 12534.3099 6599.9997 252.7805 -120462.5664 1204.5360 0.0000 0.0000 31813.2398 -65165.9507 309.7926 -64938.8529 -64953.6744 310.9647 -231.6760 -223.7636 459315.9936 -1.6272 -2.9941 PRESSURE: 545750 84.0458 71.7152 -141.361 71.7152 -204.158 -43.4444 -141.361 -43.4444 -67.6137 GPRESSURE: 545750 44.598 89.1344 99.3073 162.286 -223.035 -25.2178 -224.59 -137.142 92.0308 PRESSAVG: 545750 63.6906 39.2851 2.59084 39.2851 -119.773 80.078 2.59084 80.078 32.7121 GPRESSAVG: 545750 63.6184 36.2743 17.1514 39.2729 -129.136 78.7073 9.24825 78.6094 43.6956 ENERGY: 545750 2919.2631 12369.5502 6618.7050 254.8468 -120532.2203 1149.4625 0.0000 0.0000 31875.7780 -65344.6146 310.4016 -65120.1484 -65124.9154 310.2748 -62.5751 -28.8021 459751.5817 -7.7901 -7.2740 PRESSURE: 545800 274.489 92.6732 217.256 92.6732 457.866 -314.412 217.256 -314.412 475.933 GPRESSURE: 545800 377.461 96.3225 299.935 0.93933 452.795 -339.8 6.67186 -145.647 416.715 PRESSAVG: 545800 -65.4526 95.4161 45.0059 95.4161 13.023 -42.315 45.0059 -42.315 -57.117 GPRESSAVG: 545800 -64.1187 94.519 34.8814 87.0225 12.2384 -39.0222 32.7748 -47.7842 -63.1851 ENERGY: 545800 2876.7640 12519.6353 6576.6224 263.2030 -121170.3804 1904.3531 0.0000 0.0000 31759.3713 -65270.4312 309.2680 -65045.9140 -65056.1455 310.5669 402.7625 415.6569 459725.7786 -36.5155 -38.3551 PRESSURE: 545850 101.75 304.474 291.784 304.474 -255.44 -68.2211 291.784 -68.2211 10.8676 GPRESSURE: 545850 80.8342 330.265 345.69 311.626 -112.918 -29.8559 278.527 -60.9882 -27.1896 PRESSAVG: 545850 83.8412 44.6595 172.406 44.6595 44.1119 -16.6613 172.406 -16.6613 -13.7197 GPRESSAVG: 545850 77.7421 38.1985 171.473 56.5785 45.8807 -9.64343 174.125 -20.1944 -12.4425 ENERGY: 545850 2859.2537 12378.9903 6593.7672 270.8887 -120704.6519 1477.8780 0.0000 0.0000 31698.5473 -65425.3268 308.6757 -65208.1654 -65190.1751 309.6636 -47.6073 -19.7579 460221.9017 38.0778 37.0601 PRESSURE: 545900 11.9828 -277.922 45.7385 -277.922 172.857 282.851 45.7385 282.851 -417.469 GPRESSURE: 545900 146.806 -168.786 56.1977 -190.021 118.336 318.001 39.6589 194.716 -445.047 PRESSAVG: 545900 -36.8563 -90.0574 57.1174 -90.0574 49.5865 116.956 57.1174 116.956 -55.6017 GPRESSAVG: 545900 -37.5434 -84.2646 48.424 -83.8098 46.5975 114.615 53.5531 112.865 -48.7355 ENERGY: 545900 2874.2399 12373.0693 6557.9958 255.3887 -120601.7313 1393.9800 0.0000 0.0000 31863.8983 -65283.1593 310.2859 -65061.3443 -65064.5773 309.4256 -77.5430 -59.9683 459590.0264 -14.2905 -13.2271 PRESSURE: 545950 -246.013 171.35 245.117 171.35 308.39 107.346 245.117 107.346 250.86 GPRESSURE: 545950 -199.13 101.614 137.196 279.736 378.458 115.854 299.468 143.861 228.659 PRESSAVG: 545950 -20.5671 83.5693 -0.989214 83.5693 -46.9796 59.6968 -0.989214 59.6968 46.8439 GPRESSAVG: 545950 -13.5641 75.8569 -4.24202 90.2713 -48.2129 59.7893 2.41596 64.4218 40.8929 ENERGY: 545950 2877.8559 12452.6345 6545.1685 246.2900 -120522.8073 1201.2840 0.0000 0.0000 31921.0191 -65278.5554 310.8421 -65056.5270 -65059.1482 309.1694 104.4121 135.9957 459534.8444 -6.9009 -6.9614 WRITING COORDINATES TO DCD FILE AT STEP 546000 WRITING COORDINATES TO RESTART FILE AT STEP 546000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 546000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 546000 -114.736 99.659 113.704 99.659 -280.793 8.9662 113.704 8.9662 149.715 GPRESSURE: 546000 -114.54 -69.1011 -71.1168 66.3054 -174.508 72.9853 155.818 50.8043 164.48 PRESSAVG: 546000 -23.1582 13.8994 -8.7449 13.8994 75.1373 100.21 -8.7449 100.21 -13.1988 GPRESSAVG: 546000 -19.4869 11.744 -6.55083 11.244 71.1125 103.292 -25.1236 92.9897 -12.1979 TIMING: 546000 CPU: 1241.17, 0.0281114/step Wall: 1241.17, 0.0281114/step, 1.60859 hours remaining, 81602 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: 546000 2925.4977 12504.5688 6543.1980 252.7480 -120804.9013 1420.9637 0.0000 0.0000 31855.2882 -65302.6368 310.2020 -65080.4644 -65083.4907 310.3426 -81.9379 -41.5225 458904.5714 12.9267 13.1426 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 546000 PRESSURE: 546050 204.845 233.652 -58.479 233.652 335.643 276.768 -58.479 276.768 314.724 GPRESSURE: 546050 369.727 71.6031 -41.5372 305.745 363.687 180.232 40.9899 237.362 249.26 PRESSAVG: 546050 37.8178 37.3719 -9.52364 37.3719 -32.4954 86.2814 -9.52364 86.2814 -99.523 GPRESSAVG: 546050 33.3051 28.1864 -14.5422 37.5231 -27.6482 70.4314 -1.05445 98.9512 -97.3616 ENERGY: 546050 2902.2658 12384.6517 6565.0485 282.0242 -121005.1434 1544.8274 0.0000 0.0000 31945.0090 -65381.3169 311.0757 -65157.3486 -65168.0911 310.7740 285.0711 327.5577 458033.8815 -31.4002 -30.5682 PRESSURE: 546100 -227.931 -65.2292 -83.6598 -65.2292 -70.1142 114.209 -83.6598 114.209 -228.271 GPRESSURE: 546100 -296.058 -119.196 -51.7595 39.6252 1.3075 159.896 -102.49 25.2907 -182.13 PRESSAVG: 546100 49.9206 -14.417 94.6951 -14.417 12.6485 175.396 94.6951 175.396 23.19 GPRESSAVG: 546100 49.6554 -6.2927 101.16 -11.0678 14.5753 177.025 93.5471 169.611 18.1667 ENERGY: 546100 2845.7794 12419.0589 6510.7568 268.7723 -120806.1706 1413.6075 0.0000 0.0000 31806.2137 -65541.9820 309.7241 -65317.6780 -65329.6234 310.1852 -175.4386 -158.9602 459359.8696 28.5864 27.4658 PRESSURE: 546150 164.22 181.297 399.204 181.297 318.199 -156.751 399.204 -156.751 343.692 GPRESSURE: 546150 153.88 210.059 372.738 53.4607 418.782 -202.461 511.686 -198.166 302.6 PRESSAVG: 546150 -7.42183 63.8375 38.4361 63.8375 -61.6345 53.9922 38.4361 53.9922 -79.3095 GPRESSAVG: 546150 -8.55924 58.8743 40.165 72.1249 -55.0131 56.4638 30.0758 45.5857 -81.071 ENERGY: 546150 2817.7006 12307.1685 6545.2832 264.0747 -120619.2185 1558.8218 0.0000 0.0000 31667.2943 -65458.8754 308.3714 -65242.9185 -65227.5259 308.9863 275.3706 291.7538 459733.1585 -49.4553 -48.2144 PRESSURE: 546200 59.3073 128.902 158.776 128.902 298.812 -156.165 158.776 -156.165 -365.803 GPRESSURE: 546200 102.065 145.14 133.377 124.867 169.479 -57.3358 165.499 -139.333 -227.518 PRESSAVG: 546200 74.1744 109.95 75.1516 109.95 93.8943 -20.3817 75.1516 -20.3817 29.1825 GPRESSAVG: 546200 76.9644 103.417 77.7853 108.464 90.4805 -20.5765 87.5151 -20.4756 35.762 ENERGY: 546200 2884.4960 12503.8878 6502.0141 272.6539 -120734.7568 1408.6902 0.0000 0.0000 31717.5575 -65445.4574 308.8608 -65222.0354 -65232.3382 308.9408 -2.5612 14.6754 459571.1257 65.7504 67.7356 PRESSURE: 546250 -113.613 32.3159 19.9041 32.3159 275.757 11.4518 19.9041 11.4518 -127.227 GPRESSURE: 546250 -23.0312 42.6895 12.126 70.8283 213.306 64.8374 -123.983 19.8682 -158.597 PRESSAVG: 546250 29.7619 -46.2285 28.7533 -46.2285 -4.87512 14.8851 28.7533 14.8851 -4.84333 GPRESSAVG: 546250 23.7225 -43.6997 15.7095 -42.8536 4.49317 14.092 31.2708 21.3775 -4.329 ENERGY: 546250 2851.2237 12455.7997 6578.2150 274.7507 -120964.4850 1555.5400 0.0000 0.0000 31792.2087 -65456.7472 309.5878 -65234.0934 -65239.2814 310.1054 11.6393 10.5591 459776.7424 6.6812 7.9622 PRESSURE: 546300 -411.086 -249.717 -153.418 -249.717 83.4317 -204.045 -153.418 -204.045 -256.301 GPRESSURE: 546300 -392.925 -248.964 -137.754 -215.304 89.9611 -196.859 -285.155 -196.812 -227.254 PRESSAVG: 546300 -12.3061 -50.9525 -80.113 -50.9525 -51.7633 -103.391 -80.113 -103.391 -80.1 GPRESSAVG: 546300 -13.4413 -51.5446 -80.2516 -54.1598 -48.3625 -106.487 -76.3527 -106.839 -81.3569 ENERGY: 546300 2895.7454 12495.6844 6560.2915 270.6538 -121194.7975 1619.7232 0.0000 0.0000 31813.3792 -65539.3201 309.7939 -65321.2450 -65307.6962 309.3254 -194.6518 -176.7392 459359.2951 -48.0565 -47.7202 PRESSURE: 546350 -87.71 140.087 116.208 140.087 -362.713 11.3505 116.208 11.3505 -235.729 GPRESSURE: 546350 -87.7503 266.63 82.6315 159.185 -351.187 37.3128 210.546 96.9509 -195.425 PRESSAVG: 546350 -30.9106 20.0727 -10.5628 20.0727 -24.9093 50.2105 -10.5628 50.2105 -46.7235 GPRESSAVG: 546350 -19.8152 28.06 -4.4747 11.2052 -33.4058 48.1926 -12.5395 48.2804 -49.4387 ENERGY: 546350 2894.3292 12379.2287 6587.5263 275.0243 -120802.4859 1409.6646 0.0000 0.0000 31745.2917 -65511.4212 309.1309 -65291.4437 -65288.0765 309.1637 -228.7174 -211.4543 460108.7069 -34.1811 -34.2199 LDB: TIME 1258.51 LOAD: AVG 2.56563 MAX 2.68444 PROXIES: TOTAL 426 MAXPE 7 MAXPATCH 8 None 0.651734 LDB: TIME 1258.51 LOAD: AVG 2.56563 MAX 2.61441 PROXIES: TOTAL 446 MAXPE 9 MAXPATCH 9 Refine 0.651734 PRESSURE: 546400 -115.478 -112.626 -0.0140779 -112.626 -96.4351 48.1727 -0.0140779 48.1727 232.751 GPRESSURE: 546400 -233.718 -184.948 -151.891 -125.038 58.0303 60.5829 3.85181 28.7405 261 PRESSAVG: 546400 -33.7726 4.3731 15.3472 4.3731 -29.3111 -0.353131 15.3472 -0.353131 -12.5007 GPRESSAVG: 546400 -46.254 6.60723 0.864718 -1.18116 -15.796 2.32002 18.7434 -14.3725 -19.6371 ENERGY: 546400 2925.1057 12490.9348 6601.6204 261.8295 -120829.9424 1304.3991 0.0000 0.0000 31706.3631 -65539.6898 308.7518 -65315.5355 -65326.8308 309.1816 6.9461 28.4372 458955.4506 -25.1948 -27.2291 PRESSURE: 546450 410.116 -259.68 -56.9396 -259.68 130.978 -464.032 -56.9396 -464.032 689.773 GPRESSURE: 546450 500.023 -210.623 -44.6676 -264.588 47.642 -356.488 -140.315 -361.838 708.741 PRESSAVG: 546450 10.7874 12.9404 -99.6982 12.9404 -44.1098 14.1946 -99.6982 14.1946 49.0252 GPRESSAVG: 546450 12.9133 11.1038 -81.8253 12.8795 -55.2056 18.7685 -112.544 17.4357 49.6221 ENERGY: 546450 2908.7718 12405.6460 6601.2630 273.0536 -121052.8110 1536.8319 0.0000 0.0000 31772.1297 -65555.1151 309.3922 -65334.7617 -65331.1318 309.1418 410.2891 418.8022 458964.6008 5.2343 2.4433 PRESSURE: 546500 18.113 32.0679 299.322 32.0679 -490.7 -167.777 299.322 -167.777 -461.382 GPRESSURE: 546500 -28.486 -63.814 205.603 224.465 -427.67 -120.357 404.114 -95.8491 -392.366 PRESSAVG: 546500 64.2542 -176.677 120.739 -176.677 11.0809 -33.2044 120.739 -33.2044 13.0381 GPRESSAVG: 546500 59.3916 -181.727 119.712 -164.432 13.3538 -28.9866 125.183 -32.1385 15.8619 TIMING: 546500 CPU: 1255.14, 0.0279353/step Wall: 1255.14, 0.0279353/step, 1.59464 hours remaining, 81491 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: 546500 2893.9356 12450.4118 6535.5739 275.4780 -120862.1143 1437.7803 0.0000 0.0000 31633.5666 -65635.3681 308.0429 -65418.1404 -65403.5229 307.8738 -311.3230 -282.8408 459486.3250 29.4577 29.5358 PRESSURE: 546550 203.261 17.4475 -16.0415 17.4475 302.255 -74.4789 -16.0415 -74.4789 -607.269 GPRESSURE: 546550 215.855 -63.0414 -16.1317 -44.6207 295.087 54.8496 -139.17 -39.9884 -507.255 PRESSAVG: 546550 -66.1406 34.2115 46.9133 34.2115 -36.6023 18.6988 46.9133 18.6988 -57.4071 GPRESSAVG: 546550 -59.6505 40.8647 44.5078 36.9856 -38.9288 12.5156 45.6167 22.282 -61.3233 ENERGY: 546550 2839.8707 12477.2920 6542.9805 288.9331 -120755.3460 1335.0312 0.0000 0.0000 31775.8711 -65495.3673 309.4287 -65271.3521 -65283.4105 308.4692 -33.9177 1.2289 460458.2170 -53.3833 -53.3009 PRESSURE: 546600 101.23 -121.585 18.5692 -121.585 -21.8759 260.632 18.5692 260.632 599.174 GPRESSURE: 546600 168.691 -234.91 34.7099 -29.2106 -38.4825 242.405 117.491 387.599 638.172 PRESSAVG: 546600 41.8483 -97.0356 -62.7947 -97.0356 69.4039 76.9089 -62.7947 76.9089 -29.4656 GPRESSAVG: 546600 38.7041 -99.8651 -62.8227 -103.235 66.5894 70.8675 -68.8286 76.0532 -20.1657 ENERGY: 546600 2773.7590 12595.1055 6596.4639 275.0539 -121014.7193 1561.3722 0.0000 0.0000 31777.7744 -65435.1904 309.4472 -65217.7091 -65204.3672 310.0864 226.1761 256.1268 459833.0242 27.2622 28.3759 PRESSURE: 546650 -178.259 114.262 28.4225 114.262 -199.327 226.74 28.4225 226.74 -207.515 GPRESSURE: 546650 -163.789 181.743 52.5785 52.211 -115.38 171.75 -59.2622 373.368 -210.507 PRESSAVG: 546650 32.2831 -85.0254 -37.811 -85.0254 0.690936 -38.2213 -37.811 -38.2213 93.708 GPRESSAVG: 546650 29.7169 -93.6276 -38.7115 -81.0515 2.53942 -36.652 -21.7516 -32.9879 93.7743 ENERGY: 546650 2907.3266 12486.3078 6549.9656 261.5924 -120776.2719 1419.9675 0.0000 0.0000 31766.9090 -65384.2029 309.3414 -65165.4081 -65158.8887 308.9215 -195.0336 -163.2251 460226.3411 42.2274 42.0102 PRESSURE: 546700 -255.661 158.524 50.8533 158.524 44.7221 -112.708 50.8533 -112.708 302.878 GPRESSURE: 546700 -148.536 72.7245 19.8657 147.712 91.1764 -145.299 29.7279 -192.108 312.758 PRESSAVG: 546700 -74.4413 -69.3639 22.2091 -69.3639 -56.9174 120.273 22.2091 120.273 4.26384 GPRESSAVG: 546700 -69.8934 -47.41 22.9708 -71.8751 -58.0299 123.563 20.914 122.074 1.12772 ENERGY: 546700 2819.3451 12415.6730 6602.1250 269.6925 -120586.7574 1346.4699 0.0000 0.0000 31651.7981 -65481.6537 308.2205 -65261.6719 -65257.3237 309.9888 30.6465 85.1329 459841.1758 -42.3649 -42.2652 PRESSURE: 546750 -168.354 -307.541 -481.075 -307.541 -86.7011 -21.7512 -481.075 -21.7512 -368.791 GPRESSURE: 546750 -286.519 -220.965 -450.274 -218.318 -48.5992 -203.766 -535.547 -29.3418 -268.991 PRESSAVG: 546750 -66.3689 56.1213 -177.841 56.1213 -33.2391 -29.9052 -177.841 -29.9052 -22.7444 GPRESSAVG: 546750 -71.4994 40.2438 -176.904 60.3465 -33.0383 -36.2132 -182.282 -31.461 -19.5338 ENERGY: 546750 2923.9368 12350.7951 6550.8313 254.1976 -120952.1202 1456.9248 0.0000 0.0000 31932.3746 -65483.0600 310.9527 -65260.1315 -65266.1501 309.2007 -207.9489 -201.3695 460081.5750 -40.7841 -41.3572 PRESSURE: 546800 -92.9977 2.58648 70.2046 2.58648 20.1167 -178.734 70.2046 -178.734 138.605 GPRESSURE: 546800 -19.0786 105.256 -44.4283 65.4 21.7024 -124.885 -42.0722 -67.3299 144.638 PRESSAVG: 546800 108.512 63.4704 7.19242 63.4704 167.779 -22.2495 7.19242 -22.2495 101.293 GPRESSAVG: 546800 103.172 75.0017 15.4553 66.2047 174.193 -22.8908 1.11822 -29.7584 104.112 ENERGY: 546800 2876.1633 12428.7486 6557.8755 295.3250 -121155.0598 1555.6701 0.0000 0.0000 31881.8797 -65559.3975 310.4610 -65339.6622 -65335.4657 309.8222 21.9081 49.0873 459932.0317 125.8615 127.1589 PRESSURE: 546850 548.825 -62.6541 1.2566 -62.6541 24.3504 31.1214 1.2566 31.1214 190.752 GPRESSURE: 546850 518.627 66.7695 -7.97522 -68.0765 124.386 104.526 -44.6754 27.9956 181.172 PRESSAVG: 546850 -9.63405 -43.9402 -9.31719 -43.9402 107.567 27.8603 -9.31719 27.8603 3.04896 GPRESSAVG: 546850 -1.46847 -55.6613 -19.3293 -41.5013 99.7654 29.4084 -13.2217 33.5364 -2.78074 ENERGY: 546850 2897.1990 12456.8666 6579.9090 279.7153 -121254.1414 1665.1935 0.0000 0.0000 31874.2503 -65501.0077 310.3867 -65282.0405 -65275.4243 310.1675 254.6426 274.7285 460921.4952 33.6606 31.8387 PRESSURE: 546900 -66.8534 -400.755 58.3307 -400.755 -435.149 -310.706 58.3307 -310.706 42.5865 GPRESSURE: 546900 -146.925 -501.418 6.73339 -336.826 -335.09 -284.415 87.6542 -104.525 115.744 PRESSAVG: 546900 -76.8839 32.2463 -79.6046 32.2463 -42.4072 -112.698 -79.6046 -112.698 -15.3536 GPRESSAVG: 546900 -75.9386 31.7486 -69.6188 34.3264 -39.9512 -112.318 -70.4579 -118.451 -11.9962 ENERGY: 546900 2884.5565 12455.2144 6552.2989 264.4454 -121092.1045 1605.4344 0.0000 0.0000 31864.4215 -65465.7334 310.2910 -65246.0938 -65244.7644 310.0090 -153.1387 -122.0904 460581.4556 -44.8816 -42.6287 PRESSURE: 546950 388.553 240.882 -25.5091 240.882 484.081 161.835 -25.5091 161.835 86.7465 GPRESSURE: 546950 418.594 281.288 -15.0099 276.908 392.308 101.722 32.5057 190.909 206.798 PRESSAVG: 546950 85.3296 -128.114 -9.09611 -128.114 -35.7826 -22.2771 -9.09611 -22.2771 81.6709 GPRESSAVG: 546950 90.0185 -139.073 -7.93954 -130.223 -39.2398 -20.8851 -2.3091 -32.8901 76.6071 ENERGY: 546950 2864.6295 12457.8657 6546.8070 255.0531 -120851.0370 1542.3834 0.0000 0.0000 31792.7317 -65391.5667 309.5929 -65167.6773 -65179.0292 310.9021 319.7933 339.2334 460016.2895 43.7393 42.4619 WRITING COORDINATES TO DCD FILE AT STEP 547000 WRITING COORDINATES TO RESTART FILE AT STEP 547000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 547000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 547000 -47.9307 -50.7218 153.646 -50.7218 -292.546 -58.7304 153.646 -58.7304 -345.068 GPRESSURE: 547000 -27.3694 -44.9242 98.0456 35.2323 -303.387 -98.8826 179.728 -63.8276 -266.42 PRESSAVG: 547000 -10.6947 -4.34926 89.9478 -4.34926 20.0827 -13.0333 89.9478 -13.0333 -92.7399 GPRESSAVG: 547000 -16.0762 6.00004 84.016 -0.115711 21.7138 -14.4334 87.5532 -9.29843 -89.8929 TIMING: 547000 CPU: 1269.18, 0.0280791/step Wall: 1269.18, 0.0280791/step, 1.59895 hours remaining, 81628 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: 547000 2916.8239 12397.0280 6583.2739 267.2187 -120941.6333 1570.4841 0.0000 0.0000 32020.8032 -65186.0014 311.8138 -64964.4785 -64969.3749 311.2131 -228.5149 -199.0589 461184.4865 -27.7840 -28.0851 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 547000 PRESSURE: 547050 -185.818 82.8991 -69.2932 82.8991 115.639 36.5371 -69.2932 36.5371 -191.844 GPRESSURE: 547050 -204.847 150.434 -48.7409 154.758 107.663 137.374 -131.043 -31.3226 -170.769 PRESSAVG: 547050 -25.8043 7.5573 125.19 7.5573 23.5078 -34.5743 125.19 -34.5743 68.5613 GPRESSAVG: 547050 -22.3935 8.73109 135.619 -1.08192 27.1019 -24.0027 123.122 -38.2369 64.0123 ENERGY: 547050 2903.9110 12426.6784 6627.2682 315.4733 -120523.5593 1422.8432 0.0000 0.0000 31638.0383 -65189.3469 308.0865 -64966.4461 -64973.4661 310.4681 -87.3410 -89.3175 461469.8974 22.0883 22.9069 PRESSURE: 547100 -122.853 -155.185 19.136 -155.185 -138.928 176.192 19.136 176.192 166.37 GPRESSURE: 547100 8.22268 -193.157 -87.5549 -111.959 -185.364 47.1386 87.1152 212.33 222.702 PRESSAVG: 547100 26.0064 -86.4327 6.84196 -86.4327 53.3262 18.1738 6.84196 18.1738 -49.0289 GPRESSAVG: 547100 34.28 -83.4992 10.8826 -80.9138 40.4929 9.59317 4.58308 13.4871 -43.8053 ENERGY: 547100 2889.3615 12361.7994 6552.0679 259.3703 -120759.2460 1481.6149 0.0000 0.0000 31998.4651 -65216.5669 311.5963 -64994.6080 -64996.5225 310.7947 -31.8036 15.1871 461044.3661 10.1012 10.3225 PRESSURE: 547150 -274.271 544.656 -164.31 544.656 -272.332 92.0586 -164.31 92.0586 133.942 GPRESSURE: 547150 -152.196 454.599 -0.765782 263.57 -277.33 213.378 -45.6187 44.2152 135.896 PRESSAVG: 547150 -22.0646 -40.01 11.1726 -40.01 -63.2925 65.6337 11.1726 65.6337 26.4037 GPRESSAVG: 547150 -25.8239 -35.7069 8.17076 -45.3887 -56.4392 81.416 11.1492 64.0624 27.624 ENERGY: 547150 2986.7241 12410.8869 6527.3139 261.8224 -120862.5931 1450.9191 0.0000 0.0000 32021.0668 -65203.8599 311.8164 -64984.3004 -64976.5007 310.7047 -137.5537 -97.8763 460626.7939 -19.6511 -18.2130 PRESSURE: 547200 264.916 -180.497 287.959 -180.497 -152.977 230.946 287.959 230.946 -167.983 GPRESSURE: 547200 197.419 -35.078 425.083 -186.226 -160.342 250.029 218.17 208.467 -47.6215 PRESSAVG: 547200 150.776 -34.4444 -57.2344 -34.4444 11.1112 122.556 -57.2344 122.556 45.4997 GPRESSAVG: 547200 145.99 -26.5814 -59.4296 -27.0748 22.4443 102.792 -44.2443 129.449 40.3557 ENERGY: 547200 2899.2608 12688.5590 6505.4368 266.4994 -120859.2906 1419.7139 0.0000 0.0000 31913.7383 -65166.0824 310.7712 -64937.3783 -64961.6547 311.7190 -18.6813 -3.5150 459653.3220 69.1290 69.5965 PRESSURE: 547250 -54.1894 -115.818 -4.04532 -115.818 26.4947 78.3758 -4.04532 78.3758 -99.0322 GPRESSURE: 547250 35.4111 -125.112 -80.4388 -365.48 30.587 77.2288 48.9046 160.684 -147.293 PRESSAVG: 547250 54.7673 13.0082 -58.1018 13.0082 -24.1338 -35.7618 -58.1018 -35.7618 -88.4101 GPRESSAVG: 547250 55.0982 10.7467 -70.07 -4.41614 -25.0042 -42.8593 -56.8834 -31.7501 -87.9143 ENERGY: 547250 2879.8839 12529.1700 6562.0785 268.3289 -120603.7990 1228.5504 0.0000 0.0000 31915.5151 -65220.2722 310.7885 -64998.2629 -64997.5937 310.7479 -42.2423 -27.0983 460291.1974 -19.2589 -19.2734 PRESSURE: 547300 246.499 -45.1831 -114.6 -45.1831 318.686 -208.112 -114.6 -208.112 254.733 GPRESSURE: 547300 239.014 -16.2207 -15.449 -75.8971 421.384 -169.566 -82.1021 -220.19 201.964 PRESSAVG: 547300 33.6257 -78.8753 51.9807 -78.8753 34.8606 -39.2942 51.9807 -39.2942 -92.1759 GPRESSAVG: 547300 45.1379 -85.9733 59.3859 -71.8685 32.3172 -23.8497 49.9697 -45.3942 -102.408 ENERGY: 547300 2823.3314 12615.0957 6524.1378 242.9097 -120834.4156 1515.7148 0.0000 0.0000 31913.0058 -65200.2204 310.7641 -64981.7584 -64969.4513 310.1844 273.3059 287.4541 460093.8269 -7.8965 -8.3177 PRESSURE: 547350 -315.874 -254.504 -11.5069 -254.504 369.599 46.3983 -11.5069 46.3983 43.1265 GPRESSURE: 547350 -155.451 -230.388 -13.1692 -275.821 223.515 79.0577 -131.104 114.019 108.683 PRESSAVG: 547350 65.8367 -15.5187 -61.6608 -15.5187 54.0116 -10.1633 -61.6608 -10.1633 18.0504 GPRESSAVG: 547350 67.5363 -15.2252 -62.6601 -18.9769 45.5628 -2.38153 -64.3283 -15.1407 26.4076 ENERGY: 547350 2964.5443 12473.8713 6594.4387 254.1512 -120715.8924 1452.3500 0.0000 0.0000 31686.0377 -65290.4993 308.5539 -65064.4366 -65080.4825 310.6228 32.2837 58.9156 460813.8044 45.9662 46.5023 PRESSURE: 547400 43.5534 69.2034 -80.7449 69.2034 -162.782 383.456 -80.7449 383.456 -505.693 GPRESSURE: 547400 -3.77608 83.0862 -170.737 -33.3185 -104.862 336.725 -95.9987 247.428 -464.656 PRESSAVG: 547400 -34.6434 42.395 -42.7463 42.395 101.27 -30.9705 -42.7463 -30.9705 58.0452 GPRESSAVG: 547400 -39.5566 47.8889 -41.8128 39.2561 101.436 -35.8159 -43.444 -22.8946 58.5041 ENERGY: 547400 2977.7920 12410.7296 6535.9636 249.4017 -120801.5633 1419.0228 0.0000 0.0000 31906.9712 -65301.6824 310.7053 -65083.6468 -65069.2441 310.3022 -208.3070 -191.0980 460712.8041 41.5572 40.1277 PRESSURE: 547450 467.825 -222.282 171.063 -222.282 188.243 -161.809 171.063 -161.809 357.371 GPRESSURE: 547450 374.517 -218.183 132.657 -179.325 263.778 -104.447 125.687 -90.6715 413.494 PRESSAVG: 547450 -17.6333 -139.9 -148.912 -139.9 -23.946 25.2868 -148.912 25.2868 -46.6074 GPRESSAVG: 547450 -25.7024 -139.382 -152.459 -143.207 -15.0806 16.9059 -140.34 22.8489 -46.5124 ENERGY: 547450 2908.3407 12421.4331 6576.9885 257.4343 -121181.6424 1778.0813 0.0000 0.0000 31853.5981 -65385.7665 310.1856 -65165.5615 -65162.7822 310.1270 337.8130 350.5966 459170.7494 -29.3956 -29.0985 PRESSURE: 547500 -346.58 233.577 -111.719 233.577 215.674 63.5991 -111.719 63.5991 34.1466 GPRESSURE: 547500 -242.891 270.856 -78.1926 249.778 134.378 77.7214 -148.589 4.38604 37.9829 PRESSAVG: 547500 67.7133 42.2175 77.1793 42.2175 -26.2137 23.9218 77.1793 23.9218 -34.4566 GPRESSAVG: 547500 75.8334 42.5592 87.8332 44.8958 -26.0545 32.2246 67.0528 30.4677 -40.7869 TIMING: 547500 CPU: 1283.22, 0.0280767/step Wall: 1283.22, 0.0280767/step, 1.59491 hours remaining, 81499 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: 547500 2893.6714 12479.3972 6541.4607 256.9213 -121088.9845 1568.7558 0.0000 0.0000 31775.3336 -65573.4446 309.4234 -65350.2261 -65361.7745 309.4977 -32.2532 -23.5099 460814.3350 2.3476 2.9973 PRESSURE: 547550 -77.4022 43.4283 -56.4525 43.4283 -445.131 11.6694 -56.4525 11.6694 290.259 GPRESSURE: 547550 -310.582 -9.48587 -147.701 244.579 -247.9 -20.3013 -11.244 59.1101 363.707 PRESSAVG: 547550 71.0989 13.301 -97.7047 13.301 29.3989 -37.8561 -97.7047 -37.8561 0.451772 GPRESSAVG: 547550 61.3354 2.75714 -117.615 9.39942 29.7311 -40.1198 -98.0965 -49.4706 4.5651 ENERGY: 547550 2886.5376 12509.1514 6584.9732 272.6260 -120892.3140 1458.7185 0.0000 0.0000 31678.3660 -65501.9413 308.4792 -65278.6455 -65291.8989 309.7887 -77.4246 -64.9248 460773.9055 33.6499 31.8772 PRESSURE: 547600 55.3036 -20.0962 -66.2436 -20.0962 298.663 153.988 -66.2436 153.988 -153.911 GPRESSURE: 547600 68.6614 -97.3813 -170.347 -65.9555 341.321 207.669 3.94168 103.318 -147.44 PRESSAVG: 547600 19.5346 11.1308 10.8335 11.1308 -47.183 58.5328 10.8335 58.5328 -0.580844 GPRESSAVG: 547600 18.501 21.1053 9.39855 6.52002 -52.8659 78.5919 8.52362 54.9948 5.29192 ENERGY: 547600 2763.1556 12371.4695 6537.6962 252.2739 -121166.5094 1662.2210 0.0000 0.0000 31997.2602 -65582.4329 311.5845 -65363.1802 -65358.6225 308.6694 66.6850 87.5141 459617.7332 -9.4098 -9.6910 PRESSURE: 547650 -264.078 -44.8396 -149.257 -44.8396 -24.1806 -44.3159 -149.257 -44.3159 -156.205 GPRESSURE: 547650 -181.121 -30.5578 -32.4528 -148.883 71.3029 -182.256 -206.887 -128.879 -218.425 PRESSAVG: 547650 -9.51497 25.0493 149.369 25.0493 24.7212 -28.7889 149.369 -28.7889 29.5141 GPRESSAVG: 547650 -13.8551 12.0798 167.133 24.0556 36.0673 -45.2749 152.577 -18.8134 26.5107 ENERGY: 547650 2884.3204 12446.1549 6559.6398 259.1398 -120663.8420 1340.2519 0.0000 0.0000 31676.5698 -65497.7653 308.4617 -65276.0482 -65282.6265 308.9677 -148.1546 -109.4142 460287.9144 14.9068 16.2410 PRESSURE: 547700 59.0286 -9.02955 -168.036 -9.02955 -129.311 26.8624 -168.036 26.8624 -261.289 GPRESSURE: 547700 173.361 -36.4561 -207.043 -138.252 -210.449 0.243019 -6.1878 -41.9701 -234.49 PRESSAVG: 547700 -9.86918 -109.397 -21.788 -109.397 -22.6685 -3.7571 -21.788 -3.7571 71.7355 GPRESSAVG: 547700 -11.3327 -107.474 -29.98 -102.884 -25.8745 3.27143 -20.0268 -15.5152 74.7966 ENERGY: 547700 2858.1715 12488.6773 6578.8191 252.2512 -120816.4800 1506.4987 0.0000 0.0000 31635.0294 -65497.0327 308.0572 -65276.1595 -65278.0832 309.1702 -110.5237 -90.5260 460363.6247 13.0660 12.5298 PRESSURE: 547750 133.225 -87.4646 -52.2509 -87.4646 319.552 30.3331 -52.2509 30.3331 406.638 GPRESSURE: 547750 148.059 -223.018 -56.3673 9.65451 443.255 -167.45 -105.158 105.621 396.864 PRESSAVG: 547750 46.2686 -48.5789 -133.738 -48.5789 -27.5757 16.399 -133.738 16.399 -27.2139 GPRESSAVG: 547750 52.357 -44.8893 -137.995 -50.9798 -28.7205 13.1688 -127.175 27.9802 -31.66 ENERGY: 547750 2873.7065 12444.8189 6528.4589 277.5839 -121107.2456 1767.1953 0.0000 0.0000 31788.4231 -65427.0589 309.5509 -65204.9923 -65209.6578 309.3854 286.4717 329.3925 459911.3913 -2.8404 -2.6745 PRESSURE: 547800 -223.932 94.9771 127.98 94.9771 417.94 325.631 127.98 325.631 -727.772 GPRESSURE: 547800 -65.7186 52.2841 104.977 112.548 307.725 371.406 135.921 311.521 -678.523 PRESSAVG: 547800 -79.8314 24.8816 41.463 24.8816 -5.96225 48.3515 41.463 48.3515 29.4 GPRESSAVG: 547800 -80.1577 16.5535 38.9968 23.6328 -8.73379 44.2824 30.6618 43.7636 36.767 ENERGY: 547800 2925.5198 12419.0120 6539.8814 265.5822 -120949.6196 1522.5843 0.0000 0.0000 31778.9955 -65498.0443 309.4591 -65279.0439 -65266.7668 309.0910 -177.9212 -145.5055 460858.5477 -18.7979 -17.3748 PRESSURE: 547850 -120.783 -57.8264 82.3533 -57.8264 39.6505 265.249 82.3533 265.249 566.687 GPRESSURE: 547850 -24.1172 -76.833 78.4302 2.74207 116.269 352.785 68.8139 423.354 487.824 PRESSAVG: 547850 -5.33397 -126.989 -9.98282 -126.989 0.232679 82.377 -9.98282 82.377 25.8157 GPRESSAVG: 547850 2.51489 -135.503 -11.2711 -113.124 3.69829 96.0292 -2.19485 94.3547 20.7988 ENERGY: 547850 2890.5862 12463.0992 6539.9220 264.3918 -121004.1980 1540.4396 0.0000 0.0000 31872.3115 -65433.4477 310.3678 -65207.6063 -65222.1293 309.9528 161.8516 193.3252 460329.8598 6.9048 9.0040 PRESSURE: 547900 -323.308 15.7419 -215.695 15.7419 -195.51 -82.4937 -215.695 -82.4937 -48.2939 GPRESSURE: 547900 -219.233 -21.0027 -127.805 75.2644 -154.985 -170.873 -228.663 -216.56 -54.8335 PRESSAVG: 547900 -19.3712 24.7724 -117.793 24.7724 93.9175 -15.2913 -117.793 -15.2913 -47.2179 GPRESSAVG: 547900 -35.7 27.1681 -110.402 17.3909 94.5112 -24.0495 -123.523 -27.8196 -29.9904 ENERGY: 547900 2871.4603 12446.3490 6502.4919 255.8316 -120621.3010 1333.4663 0.0000 0.0000 31987.8540 -65223.8480 311.4929 -65005.1657 -64991.2725 309.9701 -189.0376 -143.0173 460286.4384 9.1095 9.6069 PRESSURE: 547950 378.035 -108.286 431.307 -108.286 144.94 60.3499 431.307 60.3499 570.269 GPRESSURE: 547950 472.953 -106.259 443.133 -51.5299 152.711 161.074 370.476 214.045 558.737 PRESSAVG: 547950 -70.1744 -125.744 17.6323 -125.744 -9.94939 2.9964 17.6323 2.9964 -1.31263 GPRESSAVG: 547950 -65.1039 -132.452 14.3394 -134.181 -10.2895 6.84151 22.1237 14.243 -7.28244 ENERGY: 547950 2899.9751 12491.6461 6604.5149 293.0492 -120722.4845 1475.5715 0.0000 0.0000 31787.0443 -65170.6834 309.5375 -64944.7339 -64958.5113 310.9159 364.4151 394.8004 460028.4170 -27.1455 -27.5586 WRITING COORDINATES TO DCD FILE AT STEP 548000 WRITING COORDINATES TO RESTART FILE AT STEP 548000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 548000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 548000 -18.9882 -295.283 246.286 -295.283 -130.284 19.719 246.286 19.719 -449.352 GPRESSURE: 548000 27.364 -218.019 276.399 -198.084 -197.832 72.1493 88.8405 22.263 -402.644 PRESSAVG: 548000 5.66019 -111.054 91.1109 -111.054 -55.0333 -27.8537 91.1109 -27.8537 11.4373 GPRESSAVG: 548000 9.88988 -107.994 91.1074 -116.933 -56.0015 -10.0014 84.5743 -37.1327 7.19133 TIMING: 548000 CPU: 1297.37, 0.0283121/step Wall: 1297.37, 0.0283121/step, 1.60435 hours remaining, 81630 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: 548000 2940.5086 12688.6572 6514.3586 278.6268 -120573.8941 1336.4452 0.0000 0.0000 31606.3230 -65208.9748 307.7776 -64983.9217 -64989.7595 309.5856 -199.5415 -191.0374 461046.7265 -12.6452 -12.9734 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 548000 PRESSURE: 548050 -93.0034 96.2487 -166.964 96.2487 -261.11 -63.6903 -166.964 -63.6903 -253.806 GPRESSURE: 548050 -73.9443 70.3561 -274.282 86.7577 -187.024 -135.781 -312.878 -66.0146 -264.5 PRESSAVG: 548050 45.5811 -137.205 66.1477 -137.205 4.77789 71.3917 66.1477 71.3917 -12.1673 GPRESSAVG: 548050 40.5792 -139.988 62.6826 -120.084 -6.37855 57.2829 56.1767 72.263 0.286862 ENERGY: 548050 2870.8421 12594.1270 6551.7712 258.2876 -120783.8377 1478.8432 0.0000 0.0000 31662.8508 -65367.1159 308.3281 -65145.7452 -65135.5333 309.3672 -202.6399 -175.1563 460487.0789 12.7306 11.4958 PRESSURE: 548100 -152.717 -89.8911 -112.53 -89.8911 150.56 129.132 -112.53 129.132 -63.5289 GPRESSURE: 548100 -23.5576 -229.237 7.5668 -150.343 184.212 217.732 -193.965 -123.852 -120.689 PRESSAVG: 548100 -10.0642 -19.4918 45.8382 -19.4918 67.7648 -16.0953 45.8382 -16.0953 53.9401 GPRESSAVG: 548100 -9.94151 -16.6076 51.0306 -23.4379 71.7825 -20.6433 55.8016 -17.678 52.3359 ENERGY: 548100 2822.9686 12455.7364 6544.1443 254.6021 -120695.6499 1393.2760 0.0000 0.0000 31777.9712 -65446.9514 309.4491 -65221.8411 -65226.3534 310.1216 -21.8955 13.3220 460506.0120 37.2136 38.0590 PRESSURE: 548150 -54.6726 8.84217 56.568 8.84217 -412.716 86.3228 56.568 86.3228 -172.766 GPRESSURE: 548150 -148.413 -39.4421 -30.1037 69.5082 -365.878 105.041 -8.09841 62.4286 -97.6301 PRESSAVG: 548150 -31.4214 -79.0588 -127.321 -79.0588 -30.1695 -3.82517 -127.321 -3.82517 -81.5921 GPRESSAVG: 548150 -33.6392 -83.238 -124.761 -92.3836 -37.3959 5.87032 -126.655 -11.1599 -79.0846 ENERGY: 548150 2954.8196 12589.3149 6587.9159 277.3585 -121077.9026 1456.8757 0.0000 0.0000 31769.0287 -65442.5893 309.3620 -65222.3744 -65215.0779 309.3588 -213.3850 -203.9736 460497.1417 -47.7277 -50.0399 PRESSURE: 548200 271.429 42.3192 266.815 42.3192 361.968 -112.523 266.815 -112.523 213.442 GPRESSURE: 548200 414.87 193.505 158.113 -47.4761 335.794 41.1228 157.097 -211.728 184.465 PRESSAVG: 548200 149.35 45.1893 -23.0254 45.1893 -59.2485 -26.8941 -23.0254 -26.8941 -49.7628 GPRESSAVG: 548200 151.773 54.61 -18.8684 45.8016 -65.3003 -33.9675 -22.9915 -19.2081 -48.8285 ENERGY: 548200 2934.3530 12504.6270 6559.4957 263.8584 -120811.9804 1562.4679 0.0000 0.0000 31515.7527 -65471.4257 306.8957 -65247.3435 -65257.1456 309.3144 282.2797 311.7097 459173.5234 13.4462 12.5482 PRESSURE: 548250 218.635 -285.058 413.724 -285.058 254.625 175.017 413.724 175.017 277.92 GPRESSURE: 548250 185.382 -254.99 508.066 -312.938 245.921 122.261 414.431 67.3026 327.536 PRESSAVG: 548250 -0.646925 -49.4262 85.7089 -49.4262 4.81316 2.90431 85.7089 2.90431 -40.413 GPRESSAVG: 548250 5.81201 -51.5588 88.1637 -49.4262 7.14309 5.00198 89.9358 1.1419 -50.0126 ENERGY: 548250 2910.6773 12409.7905 6592.2003 255.1449 -120955.4426 1696.1787 0.0000 0.0000 31647.8054 -65443.6455 308.1816 -65223.0374 -65219.5258 309.1542 250.3937 252.9464 459185.0612 -12.0823 -12.3525 PRESSURE: 548300 376.718 126.491 -107.351 126.491 -196.794 -211.865 -107.351 -211.865 195.227 GPRESSURE: 548300 210.909 103.892 -54.9366 156.459 -149.035 -79.9108 -119.627 -284.385 338.616 PRESSAVG: 548300 21.8806 -3.32987 20.9906 -3.32987 57.7039 -56.656 20.9906 -56.656 34.7726 GPRESSAVG: 548300 16.346 -8.53919 22.9468 2.42943 65.0853 -49.2187 18.9413 -66.4444 39.2377 ENERGY: 548300 2899.0141 12457.8356 6587.6964 254.4687 -120656.4000 1355.5664 0.0000 0.0000 31599.7516 -65502.0671 307.7137 -65281.3923 -65278.1832 308.7523 125.0501 133.4967 460041.1387 38.1190 40.2230 PRESSURE: 548350 306.797 120.746 55.2468 120.746 210.782 12.4693 55.2468 12.4693 -51.558 GPRESSURE: 548350 494.668 188.032 146.31 277.852 115.324 -71.8055 7.46269 -41.3632 -79.8259 PRESSAVG: 548350 -15.4908 9.3012 57.1253 9.3012 109.888 -89.8151 57.1253 -89.8151 -9.05111 GPRESSAVG: 548350 -7.08862 9.49214 51.0834 9.8673 109.73 -94.2002 62.3735 -81.1551 -14.5316 ENERGY: 548350 2848.8685 12503.7201 6553.2137 254.0052 -120887.7911 1553.3245 0.0000 0.0000 31819.3081 -65355.3509 309.8517 -65135.2459 -65129.4114 309.4223 155.3401 176.7218 460089.5396 28.4485 29.3699 PRESSURE: 548400 -434.13 108.296 -101.491 108.296 -800.481 -46.4267 -101.491 -46.4267 135.908 GPRESSURE: 548400 -342.423 243.637 48.8147 53.9845 -703.879 -80.6971 -24.2728 2.21794 37.6415 PRESSAVG: 548400 -57.0542 125.759 136.165 125.759 -11.2027 -51.9156 136.165 -51.9156 9.57252 GPRESSAVG: 548400 -54.8944 126.709 129.79 113.728 -18.2818 -51.3642 136.879 -55.9353 9.68453 ENERGY: 548400 2859.0248 12407.7524 6587.0687 278.6135 -120753.4307 1377.1091 0.0000 0.0000 31882.6049 -65361.2571 310.4680 -65141.4816 -65133.4844 309.6472 -366.2342 -336.2201 460920.7864 -19.5615 -21.1639 PRESSURE: 548450 437.021 211.989 191.706 211.989 55.7749 -149.167 191.706 -149.167 -330.117 GPRESSURE: 548450 438.32 120.034 149.102 192.404 61.6012 -7.9525 379.893 -60.5473 -242.902 PRESSAVG: 548450 8.14603 -12.3919 125.23 -12.3919 25.1441 -107.801 125.23 -107.801 -28.6898 GPRESSAVG: 548450 8.36842 -10.4117 134.091 -1.46723 24.4632 -108.181 117.68 -108.747 -30.2579 ENERGY: 548450 2885.2600 12416.0430 6589.8453 245.3328 -120963.1898 1483.7836 0.0000 0.0000 31983.1282 -65359.7968 311.4469 -65140.3248 -65131.7141 310.1107 54.2263 85.6733 460922.2062 1.5335 0.8579 PRESSURE: 548500 -154.586 126.273 26.3907 126.273 -37.4696 25.2063 26.3907 25.2063 372.25 GPRESSURE: 548500 -134.856 151.085 -11.6934 19.7128 24.6721 93.3816 52.2302 142.287 414.842 PRESSAVG: 548500 12.1953 51.231 61.0201 51.231 18.5701 7.23143 61.0201 7.23143 -48.8416 GPRESSAVG: 548500 8.96285 36.2645 58.513 54.1733 19.0824 5.90186 67.9607 7.05964 -42.5617 TIMING: 548500 CPU: 1311.47, 0.0281856/step Wall: 1311.47, 0.0281856/step, 1.59327 hours remaining, 81489 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: 548500 2933.2441 12442.3541 6548.9961 275.2128 -120912.2027 1677.2665 0.0000 0.0000 31810.5089 -65224.6201 309.7660 -64998.8642 -65013.7938 310.0104 60.0647 101.5527 460213.3585 -6.0254 -4.8388 PRESSURE: 548550 -317.291 -119.001 -46.1433 -119.001 -349.151 307.262 -46.1433 307.262 101.272 GPRESSURE: 548550 -218.93 -119.402 -169.987 63.5646 -228.601 225.219 51.2398 239.966 -23.3095 PRESSAVG: 548550 13.7496 -68.5761 30.6462 -68.5761 19.214 116.937 30.6462 116.937 98.8975 GPRESSAVG: 548550 13.1255 -65.7005 30.1477 -63.6049 28.5253 115.721 33.5247 115.186 91.3583 ENERGY: 548550 2900.2326 12528.1544 6590.6725 255.4604 -120718.4159 1356.2550 0.0000 0.0000 31902.4629 -65185.1782 310.6614 -64959.8515 -64969.9158 311.2064 -188.3900 -156.9470 460388.5600 43.9537 44.3364 PRESSURE: 548600 8.25231 42.4359 471.171 42.4359 236.948 -5.97084 471.171 -5.97084 149.287 GPRESSURE: 548600 104.507 -270.217 496.419 69.9867 218.192 39.4298 359.848 -157.073 134.816 PRESSAVG: 548600 -104.238 -107.755 37.0765 -107.755 39.4012 -20.4634 37.0765 -20.4634 40.1644 GPRESSAVG: 548600 -100.071 -109.677 32.0762 -114.184 29.3825 -20.9274 34.9723 -17.7542 44.1355 ENERGY: 548600 2882.2579 12495.4423 6558.3589 264.2811 -120701.0304 1323.3716 0.0000 0.0000 32001.1669 -65176.1516 311.6226 -64954.2523 -64953.4091 310.5375 131.4956 152.5048 459958.4639 -8.2242 -8.8511 PRESSURE: 548650 -168.631 215.322 50.6218 215.322 203.568 -131.427 50.6218 -131.427 183.771 GPRESSURE: 548650 -161.983 220.936 57.5695 134.841 287.072 -155.998 95.2936 -161.171 152.396 PRESSAVG: 548650 32.7172 57.9818 144.544 57.9818 1.986 -64.8895 144.544 -64.8895 33.4886 GPRESSAVG: 548650 23.1972 56.8018 147.574 57.7115 12.8516 -63.7604 140.506 -67.3674 32.2242 ENERGY: 548650 2948.5005 12456.2073 6538.3631 270.5275 -120929.4144 1692.5617 0.0000 0.0000 31827.2709 -65195.9833 309.9292 -64975.1385 -64969.2829 310.7855 72.9028 92.4951 460194.4026 22.7306 22.7577 PRESSURE: 548700 -118.895 -204.062 37.7916 -204.062 -199.561 -101.817 37.7916 -101.817 50.4623 GPRESSURE: 548700 -27.0238 -240.114 4.12197 -83.1599 -110.671 -29.774 196.098 -32.5698 -4.41126 PRESSAVG: 548700 -117.985 -45.0522 58.9513 -45.0522 72.7997 -114.298 58.9513 -114.298 39.6352 GPRESSAVG: 548700 -107.891 -34.2857 51.5284 -35.8007 74.1678 -108.396 63.6477 -106.68 30.6962 ENERGY: 548700 2861.0036 12487.0371 6582.1242 284.0425 -120847.5278 1522.3382 0.0000 0.0000 31768.6949 -65342.2872 309.3588 -65117.4982 -65125.0738 310.6475 -89.3314 -47.3686 459797.4958 -1.8500 -1.0088 PRESSURE: 548750 415.709 -90.5084 -96.7969 -90.5084 538.182 -181.386 -96.7969 -181.386 129.656 GPRESSURE: 548750 377.996 -144.184 13.3414 -222.013 502.707 -348.409 -43.3064 -108.612 255.161 PRESSAVG: 548750 -70.3331 8.85072 88.7693 8.85072 6.56 -18.6115 88.7693 -18.6115 15.8564 GPRESSAVG: 548750 -70.8672 8.48469 100.125 0.259805 -2.4554 -14.9672 83.5964 -27.3166 23.9374 ENERGY: 548750 2797.2308 12362.9076 6539.6795 258.9945 -121084.3986 1629.1955 0.0000 0.0000 32151.3036 -65345.0871 313.0846 -65127.5385 -65111.5365 310.3142 361.1823 378.6214 459591.2679 -15.9722 -16.4617 PRESSURE: 548800 -159.309 55.9751 250.702 55.9751 -561.447 -138.665 250.702 -138.665 -685.798 GPRESSURE: 548800 -94.4302 82.1073 311.952 18.7177 -544.143 -147.421 301.138 -178.147 -719.353 PRESSAVG: 548800 55.4622 45.6211 101.763 45.6211 105.459 61.5682 101.763 61.5682 19.6889 GPRESSAVG: 548800 55.0351 41.3867 90.846 41.4263 105.75 54.1561 105.94 68.5111 19.5189 ENERGY: 548800 2875.4215 12490.9683 6555.3710 262.1446 -120489.3945 1338.4725 0.0000 0.0000 31663.5040 -65303.5127 308.3345 -65077.9296 -65095.2928 310.1639 -468.8515 -452.6420 460557.1882 60.2033 60.1014 PRESSURE: 548850 240.234 174.961 59.7447 174.961 221.574 0.610839 59.7447 0.610838 238.035 GPRESSURE: 548850 285.393 154.856 51.1549 235.373 232.914 80.2326 165.047 -9.70301 255.767 PRESSAVG: 548850 65.0243 -91.1838 106.102 -91.1838 -39.2814 -50.6607 106.102 -50.6607 -85.3333 GPRESSAVG: 548850 61.1187 -93.7909 104.33 -76.0297 -40.7892 -33.7137 113.936 -68.4707 -87.1314 ENERGY: 548850 2838.6230 12414.5586 6531.3605 271.1048 -120733.4804 1434.1861 0.0000 0.0000 31896.7428 -65346.9046 310.6057 -65127.4958 -65122.4575 309.9015 233.2810 258.0246 459802.1412 -19.8635 -22.2673 PRESSURE: 548900 619.679 -47.127 -20.6122 -47.127 412.025 -220.67 -20.6122 -220.67 328.561 GPRESSURE: 548900 691.852 68.4749 -63.9959 -42.1282 387.185 -221.398 -15.5292 -431.296 340.014 PRESSAVG: 548900 -38.7326 -73.7758 111.383 -73.7758 -26.8318 -29.8514 111.383 -29.8514 22.6856 GPRESSAVG: 548900 -36.8743 -70.74 115.064 -68.9231 -28.9314 -37.8423 111.602 -30.0382 21.6541 ENERGY: 548900 2857.4857 12417.7460 6547.6742 266.0807 -120979.8224 1807.9349 0.0000 0.0000 31699.0383 -65383.8626 308.6805 -65160.7290 -65167.8789 310.2021 453.4215 473.0169 458655.7733 -14.2929 -14.7172 PRESSURE: 548950 86.4505 -193.305 209.283 -193.305 171.431 -131.739 209.283 -131.739 -286.285 GPRESSURE: 548950 156.829 -119.69 167.596 -269.602 137.947 -91.0673 281 -277.796 -295.187 PRESSAVG: 548950 28.5391 4.99798 -12.3335 4.99798 3.27648 66.1247 -12.3335 66.1247 -31.5732 GPRESSAVG: 548950 31.5121 11.563 -18.9362 2.1004 3.03142 54.6464 -17.769 72.0058 -29.7299 ENERGY: 548950 2926.9967 12508.4678 6534.5013 284.0532 -120781.0173 1398.5134 0.0000 0.0000 31830.0605 -65298.4244 309.9564 -65075.9376 -65082.3207 309.4655 -9.4678 -0.1370 459516.9824 0.0808 1.6045 PRESSURE: 549000 -292.182 -28.9473 136.997 -28.9473 -39.1734 298.16 136.997 298.16 16.2886 GPRESSURE: 549000 -242.693 -27.1039 183.96 69.5037 12.545 250.442 64.182 254.978 -31.3516 PRESSAVG: 549000 64.6982 35.1243 208.43 35.1243 -34.8861 12.0748 208.43 12.0748 18.2163 GPRESSAVG: 549000 64.5023 26.2322 202.644 31.102 -39.4184 17.515 208.398 16.126 12.1527 TIMING: 549000 CPU: 1325.63, 0.0283311/step Wall: 1325.63, 0.0283311/step, 1.59756 hours remaining, 81735 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: 549000 2910.9560 12557.1571 6560.9302 261.5552 -120889.8128 1352.3478 0.0000 0.0000 31801.7421 -65445.1244 309.6806 -65225.1900 -65216.1742 309.5878 -105.0224 -87.1666 460063.9662 16.0095 12.4122 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 549000 WRITING COORDINATES TO DCD FILE AT STEP 549000 WRITING COORDINATES TO RESTART FILE AT STEP 549000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 549000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 549050 -87.7727 -139.456 -49.4329 -139.456 71.996 -60.746 -49.4329 -60.746 -302.426 GPRESSURE: 549050 13.5797 1.89322 77.135 -156.213 208.885 -67.9329 99.5459 54.0613 -390.284 PRESSAVG: 549050 -44.2189 -45.3828 15.7119 -45.3828 4.26691 35.2837 15.7119 35.2837 15.0548 GPRESSAVG: 549050 -50.413 -38.6265 23.0781 -46.3024 6.55378 27.1397 10.1506 36.4232 21.0194 ENERGY: 549050 2932.2830 12431.2242 6609.3940 260.6446 -121241.5468 1806.3885 0.0000 0.0000 31770.4362 -65431.1764 309.3758 -65210.7796 -65198.3062 309.7389 -106.0676 -55.9397 459838.8313 -8.2991 -7.6133 PRESSURE: 549100 217.238 -143.871 92.0075 -143.871 -100.561 -163.684 92.0075 -163.684 400.807 GPRESSURE: 549100 227.495 -247.65 107.291 -29.3647 12.5055 -69.3114 -85.3027 -152.406 351.803 PRESSAVG: 549100 -24.8078 -63.8954 37.9556 -63.8954 -17.7789 -117.025 37.9556 -117.025 11.8774 GPRESSAVG: 549100 -26.773 -76.669 43.1736 -49.8206 -13.0637 -111.353 47.4063 -118.955 10.0309 ENERGY: 549100 2862.6863 12551.3657 6501.9480 278.5767 -121172.2278 1611.6735 0.0000 0.0000 31939.3833 -65426.5942 311.0209 -65207.9281 -65191.3065 310.1080 172.4945 197.2681 459424.8364 -10.2364 -9.9353 PRESSURE: 549150 -534.5 -80.0737 -36.6391 -80.0737 -52.1441 -48.3783 -36.6391 -48.3783 54.3819 GPRESSURE: 549150 -442.928 -119.534 -63.0859 149.599 13.2075 35.1279 90.3988 -84.4695 -3.80854 PRESSAVG: 549150 -29.8541 -51.6274 93.8151 -51.6274 29.211 -134.546 93.8151 -134.546 -93.7248 GPRESSAVG: 549150 -30.4269 -37.8258 88.9652 -50.0041 27.5255 -133.587 87.7816 -135.018 -92.3534 ENERGY: 549150 2962.7176 12510.4401 6519.5657 267.4829 -121022.8954 1414.7074 0.0000 0.0000 31921.2232 -65426.7585 310.8441 -65200.5852 -65213.8521 310.4769 -177.4207 -144.5096 460492.5934 -31.4559 -31.7516 PRESSURE: 549200 -252.637 227.591 53.2864 227.591 -219.328 -154.05 53.2864 -154.05 -364.547 GPRESSURE: 549200 -220.231 183.022 156.891 193.7 -174.711 -156.614 -3.87591 -193.6 -303.777 PRESSAVG: 549200 -52.3551 90.0805 52.9604 90.0805 -30.6177 -67.3233 52.9604 -67.3233 33.2972 GPRESSAVG: 549200 -57.0648 89.5844 57.2444 91.5354 -21.7581 -70.7766 74.7274 -66.9899 35.0499 ENERGY: 549200 2884.3500 12508.3161 6570.2248 271.3875 -120863.0992 1416.0051 0.0000 0.0000 31882.5923 -65330.2233 310.4679 -65108.3950 -65108.1388 310.4982 -278.8372 -232.9064 461100.3128 -16.5585 -14.5910 PRESSURE: 549250 -592.835 278.556 110.477 278.556 -120.409 -54.6815 110.477 -54.6815 -314.4 GPRESSURE: 549250 -703.172 253.225 -121.004 212.295 -52.822 31.7695 87.8943 43.633 -206.655 PRESSAVG: 549250 -141.736 -68.6692 13.066 -68.6692 -56.7178 -22.9515 13.066 -22.9515 15.8828 GPRESSAVG: 549250 -143.67 -81.2598 3.45537 -66.5299 -54.2483 -18.2933 -14.7199 -19.8053 18.3932 ENERGY: 549250 2838.5792 12421.7231 6530.0625 260.8833 -120556.6067 1295.3439 0.0000 0.0000 31840.0104 -65370.0043 310.0533 -65144.8596 -65156.2397 310.2026 -342.5481 -320.8828 461168.9550 -60.8568 -59.8416 PRESSURE: 549300 693.007 125.021 -226.42 125.021 5.89101 -30.6728 -226.42 -30.6728 -20.8111 GPRESSURE: 549300 730.796 176.797 -175.457 104.192 -60.1598 -89.5847 -248.06 -8.84008 44.2067 PRESSAVG: 549300 37.2662 76.6375 60.9086 76.6375 -62.0794 -67.9271 60.9086 -67.9271 100.254 GPRESSAVG: 549300 38.4062 90.8216 59.9829 66.936 -64.1924 -68.1143 76.2494 -59.6876 97.9022 ENERGY: 549300 2922.6601 12533.1653 6505.1474 283.6617 -121242.2001 1719.3847 0.0000 0.0000 31865.2843 -65412.8965 310.2994 -65191.7950 -65187.0452 310.4592 226.0291 238.2809 459756.8373 25.1468 24.0386 PRESSURE: 549350 -10.7075 -61.8327 83.096 -61.8327 -158.213 -91.1544 83.096 -91.1544 -506.123 GPRESSURE: 549350 43.8618 -38.9072 12.5901 -60.32 -95.3693 -214.875 17.062 -222.084 -522.36 PRESSAVG: 549350 -36.5136 -52.7006 -96.5157 -52.7006 -14.2006 -40.6104 -96.5157 -40.6104 -61.4622 GPRESSAVG: 549350 -35.0403 -67.6942 -86.034 -51.2872 -12.769 -58.1049 -111.039 -50.7374 -66.7273 ENERGY: 549350 2974.8286 12411.3069 6526.4269 264.8945 -121072.6726 1519.7157 0.0000 0.0000 31915.8102 -65459.6898 310.7914 -65240.3085 -65228.8352 310.8639 -225.0145 -191.2892 459700.7700 -37.3921 -38.1789 PRESSURE: 549400 -171.614 163.225 288.946 163.225 111.298 -176.301 288.946 -176.301 54.1155 GPRESSURE: 549400 -199.819 16.0038 271.925 261.579 200.432 -139.378 329.631 -56.2593 62.4778 PRESSAVG: 549400 66.7169 -17.7944 36.1089 -17.7944 14.1744 -76.2986 36.1089 -76.2986 136.873 GPRESSAVG: 549400 62.1094 -11.8379 34.3194 -22.6302 11.1387 -74.1584 44.2171 -63.8548 141.943 ENERGY: 549400 2869.5894 12547.3971 6564.0706 255.0108 -120929.7179 1413.9226 0.0000 0.0000 31850.8369 -65428.8905 310.1587 -65211.2837 -65196.5474 309.8986 -2.0669 21.0301 460263.7383 72.5881 71.7305 PRESSURE: 549450 -1130.37 17.8755 141.675 17.8755 -183.786 -182.888 141.675 -182.888 19.8515 GPRESSURE: 549450 -922.972 87.6174 209.162 142.639 -195.529 -233.321 128 -156.419 -41.0285 PRESSAVG: 549450 -60.9846 -76.8808 84.16 -76.8808 55.0218 -93.1971 84.16 -93.1971 41.1436 GPRESSAVG: 549450 -56.1598 -79.7995 82.6837 -73.4896 50.408 -94.5354 80.2545 -94.9521 43.2526 ENERGY: 549450 2854.2351 12510.3039 6533.6790 282.2995 -121119.0988 1528.1189 0.0000 0.0000 32078.0923 -65332.3701 312.3717 -65113.8522 -65102.5221 310.3232 -431.4363 -386.5101 461051.6738 11.7269 12.5003 PRESSURE: 549500 224.862 82.6046 -235.347 82.6046 365.609 25.8391 -235.347 25.8391 203.74 GPRESSURE: 549500 238.779 185.763 -161.161 24.9055 347.904 35.4929 -246.151 -139.697 259.615 PRESSAVG: 549500 20.5547 47.0959 32.5717 47.0959 -72.6822 -119.763 32.5717 -119.763 36.4951 GPRESSAVG: 549500 21.3055 62.5131 34.0127 41.8433 -70.7216 -123.329 48.6195 -123.668 33.782 TIMING: 549500 CPU: 1339.75, 0.0282469/step Wall: 1339.75, 0.0282469/step, 1.58889 hours remaining, 81509 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: 549500 2811.5339 12443.0634 6492.3431 258.3343 -121007.4675 1570.3066 0.0000 0.0000 31974.9912 -65456.8949 311.3677 -65237.6798 -65227.9943 310.6933 264.7369 282.0994 460425.5528 -5.2108 -5.2114 PRESSURE: 549550 59.6718 215.258 378.582 215.258 -331.291 -322.708 378.582 -322.708 -86.9162 GPRESSURE: 549550 122.381 155.25 323.67 161.493 -243.114 -305.16 154.398 -393.106 -91.0631 PRESSAVG: 549550 -9.95276 62.1151 -52.9676 62.1151 23.235 -17.2443 -52.9676 -17.2443 -25.421 GPRESSAVG: 549550 -16.9837 54.1993 -68.5843 62.1478 19.1069 -14.4603 -56.6425 -17.4979 -19.7481 ENERGY: 549550 2952.5427 12369.1766 6548.8919 268.1532 -120685.6184 1507.0544 0.0000 0.0000 31583.5380 -65456.2615 307.5558 -65234.0100 -65237.1679 309.3757 -119.5117 -70.5986 459985.3488 -4.0463 -5.8750 PRESSURE: 549600 90.6644 -325.098 89.2044 -325.098 49.1385 -194.629 89.2044 -194.629 188.056 GPRESSURE: 549600 100.077 -313.494 200.744 -261.904 173.459 -195.189 -8.23834 -74.567 142.357 PRESSAVG: 549600 59.3676 -31.0914 82.7819 -31.0914 -52.0688 -142.886 82.7819 -142.886 78.3641 GPRESSAVG: 549600 56.5378 -37.0972 93.2888 -27.51 -42.8201 -147.619 74.4701 -140.954 70.5492 ENERGY: 549600 2898.2036 12578.7742 6537.1905 285.1342 -120917.3498 1453.3376 0.0000 0.0000 31695.6502 -65469.0595 308.6475 -65248.4343 -65244.0119 310.1821 109.2863 138.6306 459440.9647 28.5543 28.0889 PRESSURE: 549650 347.588 74.0262 141.35 74.0262 -398.364 53.3099 141.35 53.3099 -537.18 GPRESSURE: 549650 253.51 49.8551 102.499 58.4822 -407.376 287.5 161.732 132.393 -344.572 PRESSAVG: 549650 -101.636 1.44121 67.1508 1.44121 54.6885 -68.5136 67.1508 -68.5136 52.7975 GPRESSAVG: 549650 -102.419 11.8985 73.929 0.142488 53.8515 -59.1135 71.6198 -60.2283 49.2848 ENERGY: 549650 2825.0906 12496.8583 6589.9685 273.8844 -120530.0934 1207.4596 0.0000 0.0000 31666.3957 -65470.4363 308.3626 -65247.6393 -65256.8732 309.6132 -195.9854 -166.1462 460139.3624 1.9499 0.2390 PRESSURE: 549700 -471.783 148.015 63.6477 148.015 -74.1912 125.178 63.6477 125.178 100.667 GPRESSURE: 549700 -390.73 -29.3722 118.79 267.027 -42.1576 149.127 106.03 -82.0173 78.7502 PRESSAVG: 549700 29.0786 -64.3382 -105.735 -64.3382 79.4966 -31.6703 -105.735 -31.6703 -56.199 GPRESSAVG: 549700 26.48 -66.2789 -104.385 -64.5511 76.7592 -40.6441 -120.059 -41.4808 -49.9729 ENERGY: 549700 2899.6774 12468.1434 6533.3663 250.2373 -120739.6958 1266.4110 0.0000 0.0000 31847.6137 -65474.2466 310.1273 -65250.5929 -65258.6540 309.3060 -148.4359 -118.0459 458741.4540 17.4587 17.7555 PRESSURE: 549750 388.195 -154.84 90.6533 -154.84 207.32 -168.515 90.6533 -168.515 159.029 GPRESSURE: 549750 369.559 -64.8731 132.517 -197.883 285.628 -32.8878 57.3542 -228.018 188.979 PRESSAVG: 549750 98.9829 31.8282 111.294 31.8282 -74.3946 -187.265 111.294 -187.265 26.551 GPRESSAVG: 549750 107.074 36.9786 103.59 30.3611 -67.8383 -185.912 124.694 -197.605 13.8001 ENERGY: 549750 2864.9861 12466.3149 6507.8304 272.0971 -121057.7227 1516.1089 0.0000 0.0000 31974.4656 -65455.9197 311.3626 -65235.3914 -65231.6620 309.9151 251.5144 281.3887 459153.1434 17.0464 17.6786 PRESSURE: 549800 -545.899 170.446 78.1073 170.446 -52.7747 -17.2565 78.1073 -17.2565 -48.5235 GPRESSURE: 549800 -433.07 256.73 45.5342 9.36686 -81.3641 8.35176 84.4769 81.297 -50.7328 PRESSAVG: 549800 -85.9277 33.5505 19.1665 33.5505 -51.8482 126.608 19.1665 126.608 -4.8147 GPRESSAVG: 549800 -88.2578 42.3825 26.4747 25.292 -60.8078 131.111 12.0574 141.824 -0.104373 ENERGY: 549800 2842.3778 12484.2524 6537.1922 270.5083 -120746.5268 1372.6680 0.0000 0.0000 31711.2348 -65528.2932 308.7993 -65301.2778 -65320.8956 309.5777 -215.7323 -188.3889 460003.4977 -47.5302 -49.7233 PRESSURE: 549850 -577.241 -68.4713 -9.48855 -68.4713 -501.203 14.2324 -9.48855 14.2324 -378.807 GPRESSURE: 549850 -527.75 -132.599 70.1057 -167.418 -458.232 90.7659 -92.5877 19.0729 -386.373 PRESSAVG: 549850 50.314 9.09289 2.98051 9.09289 37.9137 -5.34675 2.98051 -5.34675 -158.249 GPRESSAVG: 549850 38.0592 -7.70863 -2.18347 17.8145 42.6696 -6.6291 8.70967 6.23611 -152.794 ENERGY: 549850 2906.7774 12415.8609 6465.0228 270.8220 -120939.4703 1377.1486 0.0000 0.0000 31990.8129 -65513.0258 311.5217 -65295.7520 -65282.6923 308.8788 -485.7502 -457.4516 460408.0066 -23.3405 -24.0218 PRESSURE: 549900 -227.807 -100.985 -47.8959 -100.985 -147.417 242.15 -47.8959 242.15 87.5563 GPRESSURE: 549900 -190.878 10.8779 -130.346 -123.356 -157.391 151.621 1.10325 138.27 54.5435 PRESSAVG: 549900 -49.1166 -61.8609 -32.6054 -61.8609 5.65774 52.3233 -32.6054 52.3233 -19.4659 GPRESSAVG: 549900 -39.9769 -52.1245 -36.8575 -64.227 -5.59302 55.8195 -38.7222 43.1381 -19.7944 ENERGY: 549900 2887.8127 12423.8175 6519.8310 268.2072 -120738.8414 1258.2695 0.0000 0.0000 31846.1566 -65534.7468 310.1131 -65316.8481 -65304.6800 309.3201 -95.8893 -97.9086 460156.5693 -20.9749 -21.7881 PRESSURE: 549950 193.285 1.86149 61.3805 1.86149 400.469 -15.8339 61.3805 -15.8339 -95.7957 GPRESSURE: 549950 81.4338 -123.619 -70.9784 76.6896 533.637 -100.721 217.452 74.6138 -98.7417 PRESSAVG: 549950 13.0296 62.4441 4.92599 62.4441 21.8868 155.5 4.92599 155.5 -28.7783 GPRESSAVG: 549950 7.74498 57.0656 1.83777 62.8042 32.5282 156.037 12.4911 151.163 -34.7115 ENERGY: 549950 2841.2506 12522.6511 6550.8167 274.4434 -121210.6006 1648.7196 0.0000 0.0000 31871.4544 -65501.2647 310.3595 -65278.5511 -65286.3404 309.3838 165.9859 172.1098 458690.2372 2.0460 1.8539 WRITING COORDINATES TO DCD FILE AT STEP 550000 WRITING COORDINATES TO RESTART FILE AT STEP 550000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 550000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 550000 -168.221 -106.866 309.86 -106.866 53.5046 128.51 309.86 128.51 9.85086 GPRESSURE: 550000 -121.102 -150.863 380.079 -138.255 -81.8656 36.9319 359.84 -92.3432 123.071 PRESSAVG: 550000 -7.58978 -44.3571 111.965 -44.3571 11.2791 -0.280981 111.965 -0.280981 -5.02581 GPRESSAVG: 550000 -18.2209 -47.0396 114.804 -48.5893 12.1187 -11.5403 120.76 4.98235 1.22338 TIMING: 550000 CPU: 1353.91, 0.0283043/step Wall: 1353.91, 0.0283043/step, 1.58818 hours remaining, 81626 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: 550000 2832.8190 12462.0911 6493.6581 265.6958 -120771.5330 1376.7376 0.0000 0.0000 31752.5731 -65587.9583 309.2018 -65371.2819 -65353.9299 309.6588 -34.9551 -26.6323 459351.2037 -0.4455 -1.6263 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 550000 PRESSURE: 550050 29.2568 -144.269 40.3377 -144.269 -689.955 -20.5812 40.3377 -20.5812 -522.011 GPRESSURE: 550050 9.3419 -43.7659 58.684 -142.964 -636.669 -39.6412 110.786 33.8347 -513.312 PRESSAVG: 550050 27.9495 114.208 3.9097 114.208 -31.7491 -65.4153 3.9097 -65.4153 -17.7045 GPRESSAVG: 550050 37.8937 109.219 3.88461 119.787 -42.8511 -58.7669 -0.874949 -69.7057 -17.5342 ENERGY: 550050 2872.2398 12514.3803 6513.8951 262.6393 -120866.0982 1314.7291 0.0000 0.0000 31811.0709 -65577.1438 309.7714 -65359.1625 -65349.5265 308.9413 -394.2365 -380.2130 459287.7075 -7.1680 -7.4972 PRESSURE: 550100 849.82 -50.3534 -6.47109 -50.3534 514.132 -109.916 -6.47109 -109.916 -163.781 GPRESSURE: 550100 819.227 -138.055 86.2431 -35.6201 562.043 -157.351 -15.1 2.92463 -175.759 PRESSAVG: 550100 22.1888 16.5109 -27.0623 16.5109 72.5514 -72.6963 -27.0623 -72.6963 96.3442 GPRESSAVG: 550100 14.864 36.7211 -36.5099 10.3393 75.7763 -70.6154 -22.5396 -80.2568 94.9952 ENERGY: 550100 2848.2140 12452.4426 6504.4242 271.2837 -121067.2880 1590.4254 0.0000 0.0000 31866.7980 -65533.7000 310.3141 -65314.6278 -65309.2861 309.5223 400.0568 401.8367 458853.6842 63.6948 61.8785 PRESSURE: 550150 -171.455 -110.965 45.28 -110.965 137.405 141.924 45.28 141.924 136.357 GPRESSURE: 550150 -14.7432 -133.345 70.2312 -216.473 114.972 50.4243 99.1194 204.685 43.8007 PRESSAVG: 550150 16.8414 44.0385 -9.9938 44.0385 93.5992 -21.1849 -9.9938 -21.1849 19.2817 GPRESSAVG: 550150 28.4049 29.2124 -4.76703 35.8508 83.7323 -28.9481 -7.5102 -12.9606 14.927 ENERGY: 550150 2870.1240 12466.1790 6558.9614 270.6742 -120883.3823 1491.3756 0.0000 0.0000 31905.2332 -65320.8348 310.6884 -65097.8924 -65104.8392 311.2120 34.1028 48.0100 460031.4714 43.2408 42.3547 PRESSURE: 550200 284.015 271.574 106.378 271.574 -4.33365 285.851 106.378 285.851 -602.162 GPRESSURE: 550200 266.913 359.87 180.076 194.565 52.6307 260.529 81.2015 198.337 -554.006 PRESSAVG: 550200 67.1543 -67.9308 20.8696 -67.9308 -32.0625 -76.9985 20.8696 -76.9985 -74.5485 GPRESSAVG: 550200 60.6955 -43.3694 28.7414 -67.6012 -32.7901 -84.3901 18.4565 -75.3249 -66.9547 ENERGY: 550200 2918.8551 12481.2881 6539.5553 265.5570 -121044.8726 1652.1413 0.0000 0.0000 31885.6837 -65301.7921 310.4980 -65079.6651 -65077.1221 311.2720 -107.4936 -78.1542 460445.3553 -13.1522 -13.0164 PRESSURE: 550250 -142.56 -176.595 298.76 -176.595 374.439 -454.573 298.76 -454.573 111.325 GPRESSURE: 550250 -58.1391 -342.322 253.262 -207.966 375.715 -350.99 198.261 -602.88 54.371 PRESSAVG: 550250 -27.1745 109.308 72.2705 109.308 -107.102 -22.8826 72.2705 -22.8826 -120.251 GPRESSAVG: 550250 -28.6269 83.8129 73.1973 120.989 -112.294 -14.7768 57.9771 -36.4507 -125.721 ENERGY: 550250 3022.2868 12385.4390 6479.8455 257.0983 -120525.7883 1449.2205 0.0000 0.0000 31611.9627 -65319.9354 307.8326 -65098.4049 -65094.8064 310.2593 114.4012 123.9822 460966.7720 -84.8426 -88.8805 PRESSURE: 550300 -85.1817 106.008 -42.5412 106.008 502.332 -375.156 -42.5412 -375.156 474.5 GPRESSURE: 550300 -45.5345 -76.6691 -112.678 94.5021 456.604 -332.959 15.2535 -258.646 507.157 PRESSAVG: 550300 -13.4788 -34.3937 33.2687 -34.3937 67.4155 -163.261 33.2687 -163.261 -15.2284 GPRESSAVG: 550300 -10.149 -27.109 40.5442 -32.1239 68.4787 -166.494 36.1022 -167.157 -16.7131 ENERGY: 550300 2901.0051 12512.0671 6524.4315 264.1804 -120990.7378 1558.1988 0.0000 0.0000 31936.3330 -65294.5219 310.9912 -65071.4746 -65074.7660 310.5987 297.2169 306.0755 460512.2861 12.9028 13.8722 PRESSURE: 550350 -344.853 74.5376 45.4105 74.5376 -296.915 163.704 45.4105 163.704 -200.263 GPRESSURE: 550350 -360.114 48.1623 51.9019 148.675 -277.426 89.3583 45.3779 299.206 -83.7464 PRESSAVG: 550350 -68.6991 -7.69527 6.26057 -7.69527 47.8169 -16.5831 6.26057 -16.5831 -57.0604 GPRESSAVG: 550350 -81.7729 -9.24543 -4.03633 -12.9366 50.383 -18.1093 14.5344 -2.09836 -49.7019 ENERGY: 550350 2951.8127 12412.5894 6579.6088 239.7499 -120780.4385 1524.1857 0.0000 0.0000 31793.5784 -65278.9136 309.6011 -65054.4014 -65062.9336 310.4779 -280.6770 -240.4286 461074.7450 -25.9808 -27.0306 LDB: TIME 1371.57 LOAD: AVG 2.56099 MAX 2.65756 PROXIES: TOTAL 426 MAXPE 7 MAXPATCH 8 None 0.65321 LDB: TIME 1371.57 LOAD: AVG 2.56099 MAX 2.61176 PROXIES: TOTAL 446 MAXPE 9 MAXPATCH 9 Refine 0.65321 PRESSURE: 550400 -34.2733 -46.3425 -218.31 -46.3425 -435.752 -80.9164 -218.31 -80.9164 236.709 GPRESSURE: 550400 -2.63409 -146.931 -261.836 27.2194 -362.209 -98.3494 -278.317 -157.122 184.74 PRESSAVG: 550400 50.6283 6.87307 41.9814 6.87307 13.6458 49.7506 41.9814 49.7506 7.28403 GPRESSAVG: 550400 56.1134 4.70823 40.2857 8.92904 18.5415 55.7346 38.6518 35.027 -8.13601 ENERGY: 550400 2932.0066 12432.8616 6524.4253 259.8193 -120700.0814 1404.1235 0.0000 0.0000 31830.1385 -65316.7065 309.9571 -65093.5711 -65098.4511 310.0670 -77.7723 -60.0342 460842.4657 23.8527 22.1730 PRESSURE: 550450 312.856 -2.62802 -367.809 -2.62802 -667.679 19.2668 -367.809 19.2668 121.778 GPRESSURE: 550450 343.45 -141 -342.133 52.0911 -609.669 117.74 -355.088 65.1975 43.7953 PRESSAVG: 550450 4.23979 -43.7034 -43.4623 -43.7034 -98.3568 60.1198 -43.4623 60.1198 68.8412 GPRESSAVG: 550450 2.92173 -37.488 -44.9686 -48.6395 -103.311 49.6573 -44.0513 77.8512 71.4229 ENERGY: 550450 2899.9879 12434.0851 6557.1809 268.0954 -120929.4439 1396.7402 0.0000 0.0000 32034.7499 -65338.6045 311.9496 -65119.2650 -65108.7758 310.2669 -77.6817 -74.1415 460778.9304 -8.4253 -9.6554 PRESSURE: 550500 -212.35 -48.4874 -268.138 -48.4874 -239.158 -80.5008 -268.138 -80.5008 -81.6446 GPRESSURE: 550500 -143.273 26.4724 -245.46 144.337 -113.065 -109.095 -268.29 -123.575 -160.647 PRESSAVG: 550500 9.79384 22.096 -65.8776 22.096 -76.7781 -75.271 -65.8776 -75.271 53.8701 GPRESSAVG: 550500 11.9925 24.3237 -60.8233 32.3535 -73.6296 -75.1861 -67.251 -71.7908 47.5324 TIMING: 550500 CPU: 1368.22, 0.0286268/step Wall: 1368.22, 0.0286268/step, 1.6023 hours remaining, 81438 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: 550500 2913.4894 12347.7511 6509.0104 262.5698 -120788.5199 1484.8211 0.0000 0.0000 31850.8618 -65420.0162 310.1589 -65200.0074 -65189.3383 309.5833 -177.7176 -138.9951 461712.2742 -4.3714 -4.7016 PRESSURE: 550550 267.131 92.5515 17.8311 92.5515 -27.2839 -285.949 17.8311 -285.949 -432.088 GPRESSURE: 550550 185.838 252.569 34.5207 37.9942 -22.1658 -301.222 3.64108 -145.822 -274.773 PRESSAVG: 550550 53.1474 58.3523 40.2463 58.3523 22.0388 0.952549 40.2463 0.952549 -65.9623 GPRESSAVG: 550550 50.2839 66.4758 41.4471 56.7165 27.5437 9.12613 47.669 -8.27 -58.6149 ENERGY: 550550 2839.7341 12382.8409 6515.6516 272.3719 -120901.3640 1501.1892 0.0000 0.0000 31982.5505 -65407.0258 311.4413 -65191.3872 -65166.1591 309.5001 -64.0804 -37.0335 461402.8825 3.0746 6.4043 PRESSURE: 550600 -182.362 -305.87 266.578 -305.87 85.4664 -20.0891 266.578 -20.0891 -296.684 GPRESSURE: 550600 -199.166 -349.296 295.852 -350.01 190.906 -48.2284 215.761 -149.367 -327.345 PRESSAVG: 550600 -57.3122 -31.2727 3.84184 -31.2727 51.2872 18.4333 3.84184 18.4333 -74.9256 GPRESSAVG: 550600 -50.1093 -29.4213 -0.0550615 -28.3463 49.2295 11.3912 -0.608356 15.4779 -83.7526 ENERGY: 550600 2828.5017 12488.6090 6509.0896 273.2083 -120809.6073 1522.5741 0.0000 0.0000 31914.3911 -65273.2334 310.7776 -65051.4377 -65053.4853 309.5883 -131.1931 -111.8685 461361.1975 -26.9835 -28.2108 PRESSURE: 550650 631.342 -145.019 72.7957 -145.019 -40.989 305.279 72.7957 305.279 -438.242 GPRESSURE: 550650 541.565 -163.285 40.4941 -70.471 93.8149 273.494 181.757 258.913 -364.314 PRESSAVG: 550650 1.50669 -16.1183 61.1893 -16.1183 -75.5884 115.918 61.1893 115.918 28.0195 GPRESSAVG: 550650 -10.6283 -27.8698 61.8777 -16.276 -71.5063 113.601 55.3467 118.149 36.5809 ENERGY: 550650 2951.1308 12470.7335 6539.9156 260.6932 -120906.4647 1434.5696 0.0000 0.0000 32029.4251 -65219.9969 311.8977 -65000.7256 -64990.4459 310.4522 50.7035 90.3553 459623.3887 -15.3541 -15.1846 PRESSURE: 550700 -131.56 -141.201 -105.014 -141.201 -124.006 226.047 -105.014 226.047 -341.621 GPRESSURE: 550700 -101.896 -139.922 -120.446 -263.733 -159.149 132.322 -109.402 252.475 -235.138 PRESSAVG: 550700 75.0934 30.4213 -76.9903 30.4213 83.9597 37.94 -76.9903 37.94 29.4991 GPRESSAVG: 550700 81.4398 41.5578 -73.3596 25.3955 75.096 42.96 -69.6229 39.0238 30.8217 ENERGY: 550700 2911.8474 12412.3332 6551.2781 248.0472 -120628.2747 1262.7433 0.0000 0.0000 31957.2807 -65284.7448 311.1952 -65066.1276 -65052.5675 311.2452 -199.0626 -165.3941 459733.9541 62.8507 62.4525 PRESSURE: 550750 -478.247 -436.628 -54.8011 -436.628 -54.7956 -54.1777 -54.8011 -54.1777 -249.82 GPRESSURE: 550750 -384.795 -423.469 -83.8262 -383.909 -62.7677 47.0578 -40.5786 63.1651 -256.339 PRESSAVG: 550750 -117.769 5.95484 11.9841 5.95484 -30.4527 -74.3271 11.9841 -74.3271 44.4605 GPRESSAVG: 550750 -112.418 12.3319 7.21166 7.83498 -31.5672 -93.6973 22.6048 -73.7455 42.9039 ENERGY: 550750 2926.1814 12568.2862 6545.5343 291.0917 -120762.2731 1466.5622 0.0000 0.0000 31755.1852 -65209.4320 309.2272 -64984.7989 -64994.8886 309.8950 -260.9541 -234.6342 460813.9607 -34.5869 -33.6937 PRESSURE: 550800 405.886 -31.8181 13.6704 -31.8181 450.137 -143.64 13.6704 -143.64 186.835 GPRESSURE: 550800 405.689 -65.859 32.1084 -142.065 513.16 -61.3135 24.7414 -102.702 174.492 PRESSAVG: 550800 -71.7828 -85.9514 124.382 -85.9514 -45.1996 17.0586 124.382 17.0586 26.925 GPRESSAVG: 550800 -80.391 -103.667 139.496 -92.0842 -40.2784 38.9533 120.543 10.9411 28.6122 ENERGY: 550800 2809.5078 12505.5703 6575.7646 261.7870 -120656.8082 1302.2971 0.0000 0.0000 31976.6283 -65225.2531 311.3836 -65000.1923 -65010.6973 311.8283 347.6191 364.4470 459799.4885 -30.0191 -30.6857 PRESSURE: 550850 -247.772 100.687 76.756 100.687 -179.162 39.5578 76.756 39.5578 3.08252 GPRESSURE: 550850 -311.023 235.95 -8.06241 158.952 -71.5252 11.3821 126.144 -66.2516 52.9004 PRESSAVG: 550850 -79.7484 -73.5949 136.003 -73.5949 16.258 -3.79038 136.003 -3.79038 -0.841437 GPRESSAVG: 550850 -76.4273 -62.494 134.403 -64.8775 13.3127 -15.2235 121.951 -4.78176 -2.07762 ENERGY: 550850 2941.0780 12388.0288 6581.3221 264.0242 -120856.8058 1484.1973 0.0000 0.0000 31980.6349 -65217.5205 311.4226 -64994.7620 -64998.3947 310.9892 -141.2836 -109.8827 458794.6282 -21.4439 -21.7307 PRESSURE: 550900 -197.223 17.3497 63.7836 17.3497 -259.528 -164.519 63.7836 -164.519 -155.776 GPRESSURE: 550900 -174.244 130.117 76.7496 -111.317 -374.311 1.98441 249.362 -94.4485 -7.07515 PRESSAVG: 550900 25.5611 16.5925 43.8906 16.5925 -5.62546 23.1724 43.8906 23.1724 -60.498 GPRESSAVG: 550900 19.1078 17.9371 35.0444 18.4453 -10.5887 26.7066 67.9073 27.8828 -53.243 ENERGY: 550900 2855.4929 12426.1948 6510.5721 287.8625 -120554.8852 1159.6191 0.0000 0.0000 31955.8630 -65359.2808 311.1814 -65135.1002 -65140.3551 310.8372 -204.1760 -185.2103 460743.3705 -13.5208 -14.9079 PRESSURE: 550950 272.128 103.24 273.663 103.24 0.803344 135.604 273.663 135.604 132.778 GPRESSURE: 550950 382.528 -0.396826 310.488 -14.251 110.854 73.2282 173.261 314.278 9.79148 PRESSAVG: 550950 -57.6015 -72.086 50.7864 -72.086 14.6945 41.9473 50.7864 41.9473 22.76 GPRESSAVG: 550950 -47.9608 -77.6627 47.3545 -83.8981 15.7734 42.4444 46.8753 42.4528 8.37706 ENERGY: 550950 2869.8645 12490.5465 6517.5678 295.5936 -120790.4329 1368.8632 0.0000 0.0000 31893.3117 -65354.6856 310.5723 -65132.7187 -65129.6710 310.2048 135.2362 167.7245 459869.5339 -6.7157 -7.9368 WRITING COORDINATES TO DCD FILE AT STEP 551000 WRITING COORDINATES TO RESTART FILE AT STEP 551000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 551000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 551000 -52.2689 105.341 -43.4721 105.341 -65.1305 -74.5575 -43.4721 -74.5575 -64.2769 GPRESSURE: 551000 -107.823 173.407 -116.948 108.904 -25.188 4.69531 38.1695 -77.9757 10.4832 PRESSAVG: 551000 33.3023 -40.0301 54.0989 -40.0301 50.0612 81.1277 54.0989 81.1277 5.34505 GPRESSAVG: 551000 23.0695 -37.8301 57.2989 -29.8617 56.0266 77.7301 39.6679 88.0289 16.1236 TIMING: 551000 CPU: 1382.19, 0.0279433/step Wall: 1382.19, 0.0279433/step, 1.56017 hours remaining, 81561 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: 551000 2943.0617 12489.1638 6573.3524 262.5888 -121038.6560 1563.5529 0.0000 0.0000 31841.7954 -65365.1411 310.0706 -65143.8374 -65138.2160 310.6446 -60.5588 -40.8427 459815.7748 29.5695 31.7399 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 551000 PRESSURE: 551050 -105.859 -271.107 139.386 -271.107 -135.33 241.794 139.386 241.794 289.8 GPRESSURE: 551050 6.85409 -301.547 108.224 -206.07 -123.765 138.796 180.568 169.567 246.45 PRESSAVG: 551050 -68.0867 2.94582 -34.7946 2.94582 -6.07073 148.493 -34.7946 148.493 -8.84774 GPRESSAVG: 551050 -63.5705 5.00158 -44.3157 -5.93561 -7.59309 153.426 -26.0949 139.819 -11.1134 ENERGY: 551050 2835.1039 12458.0916 6572.3287 244.2156 -120706.0869 1250.6398 0.0000 0.0000 31935.7902 -65409.9170 310.9859 -65189.7771 -65178.1842 310.0320 16.2037 43.1798 460275.4174 -27.6684 -27.4257 PRESSURE: 551100 -290.9 315.799 -210.508 315.799 525.828 -117.814 -210.508 -117.814 207.472 GPRESSURE: 551100 -208.325 218.063 -157.627 286.512 525.994 -107.949 -129.521 -36.7104 192.602 PRESSAVG: 551100 -25.1484 41.0282 -0.00167017 41.0282 41.5032 6.24358 -0.00167018 6.24358 55.734 GPRESSAVG: 551100 -21.8678 45.6228 9.79815 40.9135 47.1098 8.36701 8.12969 15.8214 49.3964 ENERGY: 551100 2979.3681 12507.6729 6513.2010 253.5014 -120938.6410 1414.0416 0.0000 0.0000 31797.0299 -65473.8261 309.6347 -65249.5963 -65255.6343 310.3330 147.4669 170.0903 459513.4798 24.0296 24.8795 PRESSURE: 551150 78.1165 177.394 -173.131 177.394 -512.049 136.208 -173.131 136.208 -347.132 GPRESSURE: 551150 86.6693 244.15 -302.394 75.5767 -364.557 113.318 -201.451 72.5928 -401.355 PRESSAVG: 551150 -51.8852 14.7811 -139.817 14.7811 19.3145 -5.47135 -139.817 -5.47135 64.7515 GPRESSAVG: 551150 -55.0835 19.6942 -141.35 2.59554 19.1451 -3.91567 -157.149 -6.11869 68.6108 ENERGY: 551150 2992.4394 12315.9354 6613.5009 271.7238 -121018.7064 1569.8008 0.0000 0.0000 31744.4769 -65510.8292 309.1230 -65289.1122 -65285.1110 309.1829 -260.3549 -226.4143 460692.3859 10.7269 10.8908 PRESSURE: 551200 -192.724 -249.322 23.781 -249.322 322.493 59.0391 23.781 59.0391 267.828 GPRESSURE: 551200 -68.2262 -76.4343 -14.0606 -90.0567 226.377 -17.7465 56.225 85.6108 317.395 PRESSAVG: 551200 20.1761 199.066 -6.80497 199.066 -22.2106 -39.8388 -6.80497 -39.8388 -33.8715 GPRESSAVG: 551200 21.6859 197.291 -3.81053 220.809 -25.3816 -54.7745 11.0431 -35.286 -32.5808 ENERGY: 551200 2935.4480 12546.3853 6573.6348 288.1035 -121407.8736 1827.4537 0.0000 0.0000 31716.6490 -65520.1993 308.8520 -65295.2244 -65303.9572 309.8766 132.5323 158.5151 459771.6202 -11.9687 -12.0922 PRESSURE: 551250 376.012 -22.4771 104.843 -22.4771 177.3 329.785 104.843 329.785 54.7447 GPRESSURE: 551250 344.988 35.6175 161.323 -18.3123 232.674 289.587 86.5959 240.656 124.797 PRESSAVG: 551250 3.78729 90.3814 -85.4925 90.3814 60.6177 75.8417 -85.4925 75.8417 6.34829 GPRESSAVG: 551250 6.18783 91.3452 -95.0696 92.8956 63.1751 81.8001 -88.2121 69.5929 6.50774 ENERGY: 551250 2934.4531 12541.9560 6522.5911 258.4781 -121300.9799 1620.9608 0.0000 0.0000 31865.8506 -65556.6903 310.3049 -65335.2642 -65328.8318 310.4376 202.6857 234.1531 458942.1468 23.5844 25.2902 PRESSURE: 551300 153.643 98.8329 -41.5335 98.8329 -31.9659 -324.535 -41.5335 -324.535 -301.097 GPRESSURE: 551300 155.377 -37.618 -123.577 111.204 -59.6779 -140.446 125.211 -140.618 -242.56 PRESSAVG: 551300 -35.6011 32.3868 116.102 32.3868 6.33064 -43.1355 116.102 -43.1355 -4.59676 GPRESSAVG: 551300 -43.4421 25.3103 122.422 25.4035 12.7911 -40.0869 119.17 -31.1666 1.26049 ENERGY: 551300 2938.0791 12417.2597 6583.3661 265.0423 -120878.3830 1363.1067 0.0000 0.0000 31825.2361 -65486.2929 309.9094 -65264.6482 -65261.6558 310.5183 -59.8066 -48.9533 459593.1198 -11.2891 -9.7968 PRESSURE: 551350 333.138 17.6884 292.533 17.6884 128.102 168.642 292.533 168.642 640.873 GPRESSURE: 551350 421.277 24.4049 246.592 36.8658 261.152 126.058 98.6416 158.506 508.997 PRESSAVG: 551350 61.3432 -0.276047 6.29602 -0.276047 54.691 55.0121 6.29602 55.0121 -61.7682 GPRESSAVG: 551350 69.5051 1.26911 -0.718325 -8.74466 45.1426 45.774 -2.18406 59.5481 -51.3831 ENERGY: 551350 2915.5698 12456.8558 6525.5865 267.4064 -121286.7930 1654.8321 0.0000 0.0000 31900.9457 -65565.5967 310.6466 -65337.3865 -65362.0522 310.4980 367.3712 397.1421 458869.1066 18.0887 21.0882 PRESSURE: 551400 -287.567 -101.114 134.85 -101.114 337.238 285.87 134.85 285.87 -167.502 GPRESSURE: 551400 -169.229 -201.097 198.936 -57.6116 254.358 184.281 140.592 215.296 -98.3912 PRESSAVG: 551400 -33.9723 -18.9879 126.186 -18.9879 -69.1976 144.567 126.186 144.567 73.4831 GPRESSAVG: 551400 -27.4484 -26.6716 122.456 -1.67139 -61.9818 149.617 127.334 133.139 66.422 ENERGY: 551400 2910.2852 12448.6440 6577.0517 266.2581 -121228.1177 1555.0867 0.0000 0.0000 31794.6466 -65676.1454 309.6115 -65456.5703 -65448.2117 309.4100 -39.2768 -4.4205 459736.9814 -9.8956 -7.6694 PRESSURE: 551450 479.304 -133.552 -248.25 -133.552 370.386 378.616 -248.25 378.616 405.131 GPRESSURE: 551450 445.239 -210.527 -266.165 -85.2487 464.277 418.515 -142.049 198.076 422.239 PRESSAVG: 551450 -33.3888 -114.832 -20.7548 -114.832 23.7022 3.6038 -20.7548 3.6038 -47.198 GPRESSAVG: 551450 -30.6035 -113.681 -17.4032 -125.811 23.143 12.051 -14.7718 9.02417 -39.2914 ENERGY: 551450 2909.1914 12476.4451 6586.2320 256.6538 -121330.9463 1773.9622 0.0000 0.0000 31770.1361 -65558.3257 309.3728 -65337.6454 -65334.4922 309.9381 418.2737 443.9184 459760.6573 -18.9616 -15.5840 PRESSURE: 551500 118.77 -98.4043 231.079 -98.4043 228.508 60.2696 231.079 60.2696 14.5882 GPRESSURE: 551500 187.584 -194.012 185.333 -31.6573 244.684 4.81246 311.331 164.903 0.160836 PRESSAVG: 551500 222.972 41.5814 161.626 41.5814 57.1549 43.8825 161.626 43.8825 -14.4407 GPRESSAVG: 551500 219.184 43.7978 168.455 51.7054 57.5752 40.2914 156.925 43.8626 -11.4639 TIMING: 551500 CPU: 1396.13, 0.0278819/step Wall: 1396.13, 0.0278819/step, 1.55287 hours remaining, 81432 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: 551500 2852.8725 12510.0333 6515.9551 266.3955 -121413.6534 1762.7934 0.0000 0.0000 31876.0011 -65629.6026 310.4037 -65405.2819 -65415.8078 310.5407 120.6221 144.1428 458433.1745 88.5622 88.4317 PRESSURE: 551550 266.444 -219.588 -165.038 -219.588 261.221 -67.8633 -165.038 -67.8633 264.914 GPRESSURE: 551550 316.342 -187.551 -119.365 -145.442 310.3 -65.707 -260.649 -78.3478 212.138 PRESSAVG: 551550 11.9586 -30.3988 14.5644 -30.3988 106.666 71.6758 14.5644 71.6758 85.7851 GPRESSAVG: 551550 20.7514 -25.7529 9.63588 -31.5472 107.904 71.2125 16.3492 75.0646 79.9741 ENERGY: 551550 2900.5561 12361.0629 6582.3162 268.3207 -121174.1302 1711.1700 0.0000 0.0000 31808.0195 -65542.6850 309.7417 -65321.1026 -65321.9567 309.9647 264.1930 279.5931 459631.0939 68.1365 69.5431 PRESSURE: 551600 244.202 5.96765 -140.631 5.96765 216.154 -87.9647 -140.631 -87.9647 -163.997 GPRESSURE: 551600 170.462 -17.8326 -85.1139 -26.6868 236.078 29.497 -242.527 -144.99 -102.771 PRESSAVG: 551600 60.0992 -46.2937 -160.556 -46.2937 -16.3102 36.3153 -160.556 36.3153 12.0961 GPRESSAVG: 551600 62.5506 -45.5556 -165.836 -53.215 -16.1575 25.534 -159.127 38.9631 12.5619 ENERGY: 551600 2826.7668 12457.9181 6586.8784 266.4752 -121305.1688 1746.0498 0.0000 0.0000 31976.5125 -65444.5679 311.3825 -65224.7507 -65220.0941 310.5423 98.7861 101.2564 460240.0256 18.6284 19.6517 PRESSURE: 551650 288.484 -45.7433 -117.54 -45.7433 93.9449 -70.1698 -117.54 -70.1698 27.1976 GPRESSURE: 551650 232.632 -135.868 -173.114 -18.496 95.409 70.8406 -33.0135 -42.2525 191.883 PRESSAVG: 551650 -23.5975 26.0944 47.6703 26.0944 100.154 -13.3251 47.6703 -13.3251 -13.1568 GPRESSAVG: 551650 -28.2113 14.9264 50.9737 37.3562 106.228 -8.14284 49.817 -10.452 -11.5177 ENERGY: 551650 2807.9443 12425.9953 6562.6875 261.6544 -120899.6242 1454.1105 0.0000 0.0000 32052.0052 -65335.2271 312.1176 -65112.1507 -65117.4068 309.8827 136.5421 173.3082 461031.4239 21.1333 22.1662 PRESSURE: 551700 -355.381 333.663 -265.288 333.663 -13.9803 237.691 -265.288 237.691 8.48796 GPRESSURE: 551700 -332.894 290.38 -256.862 417.87 117.088 190.936 -121.575 205.054 -73.3089 PRESSAVG: 551700 -86.8195 16.9067 -73.9821 16.9067 23.2626 80.9053 -73.9821 80.9053 -14.7251 GPRESSAVG: 551700 -88.5537 15.4665 -67.8483 15.7797 23.6121 79.3763 -71.3496 68.8572 -11.467 ENERGY: 551700 2942.7885 12558.3565 6512.6541 251.6853 -121172.9773 1792.0545 0.0000 0.0000 31884.1810 -65231.2574 310.4834 -65009.5775 -65008.7507 311.6320 -120.2910 -96.3715 460850.9217 -26.0940 -25.4695 PRESSURE: 551750 -349.924 94.0918 144.827 94.0918 160.93 -13.4735 144.827 -13.4735 -302.952 GPRESSURE: 551750 -297.645 169.276 217.873 180.845 138.179 -40.005 15.7202 -74.186 -229.954 PRESSAVG: 551750 13.508 -106.798 21.8385 -106.798 -46.8887 -27.4491 21.8385 -27.4491 53.2882 GPRESSAVG: 551750 18.5826 -100.848 16.748 -105.024 -44.8985 -23.3449 40.3506 -18.0042 46.865 ENERGY: 551750 2910.1858 12617.2339 6550.4771 279.3846 -120919.9774 1508.8794 0.0000 0.0000 31787.7702 -65266.0465 309.5445 -65046.1611 -65037.8162 310.5789 -163.9820 -129.8065 461618.5060 6.6358 6.8497 PRESSURE: 551800 -59.2775 276.056 -59.9892 276.056 88.0499 -206.396 -59.9892 -206.396 -320.046 GPRESSURE: 551800 41.6802 329.988 -85.2065 35.0859 81.3959 -153.274 -20.4445 -175.502 -282.471 PRESSAVG: 551800 -45.9561 40.2748 -83.7821 40.2748 6.74092 18.9832 -83.7821 18.9832 -84.249 GPRESSAVG: 551800 -44.408 27.1473 -80.9953 37.8708 2.6751 18.9027 -101.518 12.5718 -77.0945 ENERGY: 551800 2889.7056 12612.6107 6477.3550 288.0534 -120922.5191 1442.0561 0.0000 0.0000 31910.7320 -65302.0062 310.7419 -65074.5243 -65093.5620 310.4485 -97.0910 -53.1317 460363.3226 -41.1547 -39.6091 PRESSURE: 551850 177.378 -79.7067 -136.566 -79.7067 177.418 5.76519 -136.566 5.76519 132.706 GPRESSURE: 551850 122.648 -128.624 -245.708 84.9882 224.434 -16.6559 42.8131 -20.2722 216.298 PRESSAVG: 551850 -50.8594 -41.8024 -97.3033 -41.8024 13.083 -3.76681 -97.3033 -3.76681 93.6944 GPRESSAVG: 551850 -48.6117 -31.7995 -92.4815 -47.7857 13.9856 -4.5266 -98.5864 3.96939 93.0691 ENERGY: 551850 2832.5502 12525.9703 6579.4465 263.6754 -121114.2103 1614.2470 0.0000 0.0000 31985.9627 -65312.3582 311.4745 -65087.8298 -65093.6550 311.0895 162.5006 187.7931 460778.4150 18.6393 19.4810 PRESSURE: 551900 96.4495 93.5802 76.4604 93.5802 37.95 235.715 76.4604 235.715 -511.405 GPRESSURE: 551900 143.719 143.296 18.7111 54.8892 27.7069 214.243 161.001 254.803 -443.319 PRESSAVG: 551900 13.1208 48.6757 15.809 48.6757 36.26 33.9979 15.809 33.9979 -99.0706 GPRESSAVG: 551900 21.1204 54.2962 1.78052 56.2293 30.2171 27.2841 23.0237 18.6134 -103.297 ENERGY: 551900 2943.1723 12488.6767 6490.1646 265.5881 -120830.3132 1536.5649 0.0000 0.0000 31844.4854 -65261.6613 310.0968 -65038.1310 -65041.2451 310.9500 -125.6687 -90.6310 461266.8014 -16.5633 -17.3197 PRESSURE: 551950 -291.05 -122.914 -15.7118 -122.914 26.8865 212.692 -15.7118 212.692 248.038 GPRESSURE: 551950 -302.05 -28.6712 27.3685 -167.964 104.536 254.883 32.6776 155.493 269.517 PRESSAVG: 551950 11.4232 -12.5769 -68.7646 -12.5769 -38.5643 22.9616 -68.7646 22.9616 -63.4131 GPRESSAVG: 551950 3.08521 -15.3676 -55.5079 -22.5173 -27.0339 26.9298 -81.0715 28.3379 -60.8281 ENERGY: 551950 2902.3592 12469.4570 6588.0795 262.0322 -121052.2460 1579.5232 0.0000 0.0000 31997.3277 -65253.4672 311.5852 -65029.8031 -65033.0052 310.9384 -5.3751 24.0011 460813.6111 -30.1847 -28.2589 WRITING COORDINATES TO DCD FILE AT STEP 552000 WRITING COORDINATES TO RESTART FILE AT STEP 552000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 552000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 552000 15.8447 -163.07 146.765 -163.07 138.812 307.174 146.765 307.174 366.511 GPRESSURE: 552000 20.1422 -260.543 68.8594 -168.549 148.778 350.668 86.4574 281.466 404.301 PRESSAVG: 552000 -61.572 2.74301 -53.4414 2.74301 57.2056 -15.5495 -53.4414 -15.5495 -134.645 GPRESSAVG: 552000 -64.5965 5.26184 -46.1529 -1.27727 60.6442 -15.4604 -54.3387 -5.05768 -133.624 TIMING: 552000 CPU: 1410.21, 0.0281619/step Wall: 1410.21, 0.0281619/step, 1.56455 hours remaining, 81548 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: 552000 2890.3702 12547.5551 6563.5829 256.7155 -121016.0623 1658.7046 0.0000 0.0000 31897.0797 -65202.0543 310.6090 -64977.7827 -64981.5145 311.3171 173.7225 191.0738 460481.1029 -46.3372 -45.8587 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 552000 PRESSURE: 552050 591.092 -8.15337 -114.721 -8.15337 227.883 -206.185 -114.721 -206.185 418.993 GPRESSURE: 552050 609.223 -28.1619 -48.2488 -39.5283 303.364 -217.296 65.984 -163.45 359.243 PRESSAVG: 552050 119.422 -59.8741 95.2468 -59.8741 4.40196 33.764 95.2468 33.764 -88.6837 GPRESSAVG: 552050 125.2 -70.166 89.495 -63.1845 -9.9954 26.1824 99.0449 28.8635 -83.8583 ENERGY: 552050 2848.4587 12566.1041 6617.0654 259.8368 -121096.6149 1664.5562 0.0000 0.0000 31984.6971 -65155.8967 311.4622 -64932.2187 -64934.5373 311.0316 412.6561 423.9434 459633.1452 11.7133 10.4488 PRESSURE: 552100 -32.9412 1.2831 -230.517 1.2831 17.4876 -43.35 -230.517 -43.35 -307.029 GPRESSURE: 552100 -60.6325 -24.593 -249.217 47.7706 -17.0379 -2.92633 -243.146 -8.66604 -205.208 PRESSAVG: 552100 -5.1927 -50.8677 -42.4465 -50.8677 -44.2705 -176.828 -42.4465 -176.828 13.8711 GPRESSAVG: 552100 -6.80352 -48.4446 -35.0961 -48.6425 -46.7312 -171.522 -36.7836 -178.591 8.6527 ENERGY: 552100 2986.6845 12591.5836 6547.6054 251.3493 -121027.7388 1523.7388 0.0000 0.0000 31904.8370 -65221.9402 310.6845 -64994.9715 -65009.5572 311.1884 -107.4941 -94.2928 459659.9729 -11.8640 -14.9607 PRESSURE: 552150 -190.258 -133.818 2.61194 -133.818 -229.915 -21.9636 2.61194 -21.9636 90.2615 GPRESSURE: 552150 -79.0824 -149.18 125.22 -128.042 -237.829 -84.3817 86.3441 13.2465 60.689 PRESSAVG: 552150 43.3523 -62.3499 5.2509 -62.3499 -18.3735 -49.6539 5.2509 -49.6539 -82.3056 GPRESSAVG: 552150 44.1288 -56.1387 21.2207 -69.0238 -20.5018 -51.071 -0.780294 -53.0584 -78.4459 ENERGY: 552150 2884.1215 12440.7386 6570.7066 285.7977 -120859.4859 1408.5225 0.0000 0.0000 31946.6237 -65322.9753 311.0914 -65100.6149 -65096.8769 310.8549 -109.9706 -85.4075 460298.3830 -19.1089 -18.2730 PRESSURE: 552200 308.839 -109.167 192.255 -109.167 -304.188 263.492 192.255 263.492 -79.8121 GPRESSURE: 552200 399.053 -159.12 87.1002 -29.8349 -228.391 231.51 252.422 314.144 -115.512 PRESSAVG: 552200 131.835 9.31051 -10.5276 9.31051 57.6283 68.7131 -10.5276 68.7131 32.0864 GPRESSAVG: 552200 132.074 13.8118 -17.6792 19.3317 53.3132 65.5187 -5.45317 57.5382 38.9873 ENERGY: 552200 2928.7072 12517.8986 6559.6345 273.1466 -121115.5382 1728.8671 0.0000 0.0000 31830.2276 -65277.0566 309.9580 -65054.6503 -65054.2447 311.1927 -25.0538 18.3833 460296.6091 73.8498 74.7916 PRESSURE: 552250 -260.163 294.59 -315.583 294.59 245.578 -97.2916 -315.583 -97.2916 -288.509 GPRESSURE: 552250 -238.626 34.0401 -307.03 291.607 191.69 115.245 -239.236 -72.3277 -202.357 PRESSAVG: 552250 -17.9323 109.388 30.1499 109.388 12.0578 84.0932 30.1499 84.0932 4.90287 GPRESSAVG: 552250 -13.1525 98.5542 14.5961 101.679 12.9878 88.0155 39.2531 85.0569 -3.67554 ENERGY: 552250 2911.4007 12616.3007 6569.2594 276.4264 -120928.5789 1558.2440 0.0000 0.0000 31818.4816 -65178.4662 309.8436 -64955.2141 -64959.5441 310.8487 -101.0313 -83.0980 460600.5494 -0.3239 -1.2801 PRESSURE: 552300 149.473 -248.021 21.1339 -248.021 -401.74 81.3352 21.1339 81.3352 -234.778 GPRESSURE: 552300 132.876 -209.761 122.391 -232.303 -368.728 29.9066 -57.0583 200.333 -188.552 PRESSAVG: 552300 -55.6784 -73.2954 -40.6702 -73.2954 20.8921 37.9262 -40.6702 37.9262 -71.307 GPRESSAVG: 552300 -63.3406 -77.9272 -22.9473 -72.5964 20.2547 40.0221 -50.4501 31.3229 -70.144 ENERGY: 552300 2876.3781 12572.5815 6601.4321 260.2389 -120726.4597 1332.9884 0.0000 0.0000 31962.2873 -65120.5533 311.2440 -64898.4206 -64897.3216 310.5569 -162.3484 -141.4680 460802.2840 -35.3645 -37.7433 PRESSURE: 552350 -388.964 -162.706 138.331 -162.706 408.866 51.6288 138.331 51.6288 330.283 GPRESSURE: 552350 -254.368 -208.614 68.8638 -243.231 431.079 89.0419 34.7343 -120.737 354.767 PRESSAVG: 552350 -60.8241 -64.0407 -3.6977 -64.0407 21.1052 -147.549 -3.6977 -147.549 37.1397 GPRESSAVG: 552350 -52.1936 -68.0181 -2.08259 -55.5644 25.9975 -144.784 -15.1436 -153.088 34.3104 ENERGY: 552350 2859.4337 12440.3155 6521.9364 253.7338 -120824.4032 1577.3679 0.0000 0.0000 32017.1705 -65154.4454 311.7784 -64935.1616 -64922.5675 311.6504 116.7283 177.1592 459887.3060 -0.8597 2.7048 PRESSURE: 552400 -115.159 -7.3268 -11.7588 -7.3268 77.0886 -326.866 -11.7588 -326.866 74.5338 GPRESSURE: 552400 -90.5254 65.6677 120.933 -118.749 107.949 -268.205 -63.446 -217.766 83.5697 PRESSAVG: 552400 3.36159 -53.8873 24.7273 -53.8873 4.20047 -72.4914 24.7273 -72.4914 -28.2153 GPRESSAVG: 552400 2.28811 -48.4922 11.4471 -52.2394 6.18383 -78.0189 36.4193 -66.9464 -27.7907 ENERGY: 552400 2862.0272 12562.0060 6509.4103 274.0260 -120824.9671 1492.4773 0.0000 0.0000 32024.0267 -65100.9936 311.8452 -64880.9402 -64872.2524 310.9431 12.1545 33.6644 460698.9768 -6.8844 -6.4396 PRESSURE: 552450 29.7496 225.492 -83.9116 225.492 618.117 -168.293 -83.9116 -168.293 255.012 GPRESSURE: 552450 44.206 228.63 -141.688 280.838 582.297 -79.8519 -111.031 -96.3482 391.097 PRESSAVG: 552450 -126.441 -28.6969 84.3202 -28.6969 55.7852 -3.14378 84.3202 -3.14378 57.628 GPRESSAVG: 552450 -129.35 -29.1943 95.5442 -32.2587 55.6008 11.7359 78.3908 -5.11694 58.6256 ENERGY: 552450 2926.2732 12437.0734 6581.4668 260.9909 -120837.7300 1762.4786 0.0000 0.0000 31852.6832 -65016.7640 310.1767 -64785.8018 -64817.3450 311.4803 300.9598 339.2002 461084.6123 -4.3425 -5.0414 PRESSURE: 552500 40.4299 -186.025 -18.5483 -186.025 -192.791 -136.755 -18.5483 -136.755 -186.671 GPRESSURE: 552500 78.4099 -175.239 111.023 -63.8524 -157.312 -150.816 -65.1731 -184.32 -182.671 PRESSAVG: 552500 -17.8396 121.953 44.2257 121.953 68.6939 -1.86471 44.2257 -1.86471 -70.0137 GPRESSAVG: 552500 -10.192 115.319 34.2817 121.43 69.0981 -22.6906 47.1213 5.74729 -74.7261 TIMING: 552500 CPU: 1424.41, 0.0283972/step Wall: 1424.41, 0.0283972/step, 1.57368 hours remaining, 81429 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: 552500 2924.2819 12516.7478 6578.9872 249.4564 -120842.2101 1592.7318 0.0000 0.0000 31917.0615 -65062.9435 310.8036 -64841.7876 -64833.3279 311.6741 -113.0108 -87.1908 460874.1541 -6.3864 -5.2734 PRESSURE: 552550 244.051 228.988 -238.024 228.988 179.523 -225.83 -238.024 -225.83 -1.52603 GPRESSURE: 552550 153.371 206.748 -186.795 170.452 260.654 -172.105 -82.3622 -121.564 66.436 PRESSAVG: 552550 -100.92 -91.4748 -77.5636 -91.4748 15.8542 -43.4904 -77.5636 -43.4904 78.1178 GPRESSAVG: 552550 -117.081 -89.6338 -73.7013 -84.8798 17.9602 -34.5462 -77.5413 -50.1396 86.8184 ENERGY: 552550 2879.2717 12488.7117 6569.2766 270.1795 -120920.8022 1444.9223 0.0000 0.0000 32099.3583 -65169.0822 312.5787 -64945.4534 -64945.2472 312.0104 140.6827 160.1538 460211.7129 -2.3160 -4.1007 PRESSURE: 552600 -149.079 -333.417 314.119 -333.417 -427.163 14.6159 314.119 14.6159 -173.304 GPRESSURE: 552600 -175.573 -161.812 384.386 -348.174 -403.422 12.1553 247.729 -25.2202 -100.654 PRESSAVG: 552600 8.99084 -8.5978 -35.6434 -8.5978 6.635 6.485 -35.6434 6.485 60.2236 GPRESSAVG: 552600 11.9371 -10.611 -24.4445 -0.688894 5.42986 17.1674 -38.6082 13.4304 66.4868 ENERGY: 552600 2923.9521 12536.7294 6592.6097 266.8728 -120925.0462 1483.8606 0.0000 0.0000 31980.9733 -65140.0483 311.4259 -64919.3401 -64909.2043 311.3705 -249.8488 -226.5497 459320.8439 25.2831 27.9513 PRESSURE: 552650 -103.6 -143.756 106.369 -143.756 298.423 170.742 106.369 170.742 -38.2301 GPRESSURE: 552650 -84.865 -180.052 24.2082 -231.903 339.303 65.2593 24.6148 43.6864 4.33821 PRESSAVG: 552650 -116.157 -65.4179 95.0172 -65.4179 9.3328 15.8222 95.0172 15.8222 -42.5024 GPRESSAVG: 552650 -106.815 -68.36 91.3796 -70.8884 7.01036 5.46411 94.6035 8.90603 -47.0103 ENERGY: 552650 2902.9985 12599.1859 6579.1780 283.0412 -121187.9890 1700.5942 0.0000 0.0000 32009.9510 -65113.0402 311.7081 -64886.8360 -64897.5256 311.8716 52.1977 86.2589 459198.4210 -49.7754 -48.9381 PRESSURE: 552700 -219.013 4.78688 -155.549 4.78688 -83.6611 -116.422 -155.549 -116.422 -300.835 GPRESSURE: 552700 -89.238 10.7206 -131.962 -13.1945 -78.7859 -30.1512 -162.703 -246.522 -304.087 PRESSAVG: 552700 -20.4316 -40.6387 5.43582 -40.6387 27.9629 -22.5582 5.43582 -22.5582 -75.8409 GPRESSAVG: 552700 -20.7847 -32.7134 -2.04532 -46.456 19.3333 -16.75 11.8501 -35.7667 -65.8803 ENERGY: 552700 2972.3923 12595.5825 6520.0363 265.5123 -120781.8534 1415.8661 0.0000 0.0000 32035.9788 -64976.4851 311.9616 -64749.6191 -64765.9206 311.3429 -201.1697 -157.3703 461278.8449 -22.7699 -22.4439 PRESSURE: 552750 101.532 89.2416 -63.7628 89.2416 -80.0728 -534.19 -63.7628 -534.19 178.728 GPRESSURE: 552750 85.3342 -16.3704 -73.856 -14.882 -40.3542 -370.364 46.0663 -589.266 216.891 PRESSAVG: 552750 -40.9702 43.7259 -18.5059 43.7259 24.0928 -40.9632 -18.5059 -40.9632 -57.3414 GPRESSAVG: 552750 -40.395 36.0339 -11.7466 58.1556 26.7051 -39.2974 -5.42239 -26.9319 -58.6878 ENERGY: 552750 2925.7308 12671.8094 6545.9480 253.0364 -120884.1914 1568.3641 0.0000 0.0000 32039.5835 -64879.7191 311.9967 -64654.4049 -64660.7650 312.4453 66.7289 87.2905 460124.7340 -24.7396 -24.1259 PRESSURE: 552800 -251.591 120.14 -365 120.14 68.2142 168.915 -365 168.915 -238.278 GPRESSURE: 552800 -228.5 20.4387 -450.454 1.81023 117.064 37.7843 -388.101 83.8213 -169.314 PRESSAVG: 552800 -44.5138 71.0084 -110.925 71.0084 -12.4463 -65.1256 -110.925 -65.1256 30.0471 GPRESSAVG: 552800 -45.8347 59.7917 -114.993 64.2731 -3.82303 -72.5966 -112.634 -68.5422 29.9566 ENERGY: 552800 2866.1221 12727.1549 6517.2922 268.2868 -120729.9090 1421.2790 0.0000 0.0000 32090.7762 -64838.9978 312.4952 -64613.3512 -64617.4773 312.6743 -140.5516 -93.5834 460156.2627 -8.9710 -6.5670 PRESSURE: 552850 48.0733 -33.6469 39.1046 -33.6469 -73.8676 126.79 39.1046 126.79 531.165 GPRESSURE: 552850 41.5776 11.3791 -53.6648 -24.4794 -12.7903 253.866 48.5124 91.0304 577.308 PRESSAVG: 552850 -24.6485 91.4181 -21.3862 91.4181 51.4694 10.9456 -21.3862 10.9456 50.0303 GPRESSAVG: 552850 -25.178 103.445 -19.2097 83.9571 55.3123 19.1878 -28.3517 1.16857 40.2882 ENERGY: 552850 2955.5484 12510.2528 6563.9471 279.9526 -120862.3380 1563.7514 0.0000 0.0000 32104.0094 -64884.8763 312.6240 -64662.5997 -64656.9475 312.4632 168.4570 202.0319 460038.5680 25.6171 23.4742 PRESSURE: 552900 -298.27 -96.5795 -102.441 -96.5795 74.1217 123.915 -102.441 123.915 -78.1902 GPRESSURE: 552900 -231.772 -105.732 -169.431 -27.1998 75.3724 90.4804 52.4776 96.4532 -112.73 PRESSAVG: 552900 -54.1681 -98.8714 -144.555 -98.8714 -35.4908 128.626 -144.555 128.626 9.08286 GPRESSAVG: 552900 -52.6668 -105.124 -145.622 -96.4649 -40.9205 119.394 -141.488 125.39 9.87105 ENERGY: 552900 2864.7290 12424.9622 6533.8144 267.3663 -120651.8663 1505.8174 0.0000 0.0000 31981.3560 -65073.8209 311.4297 -64854.7797 -64838.5460 312.0189 -100.7795 -89.7098 460038.2537 -26.8587 -27.9054 PRESSURE: 552950 -43.5626 91.6175 -13.7748 91.6175 244.683 189.545 -13.7748 189.545 -69.6959 GPRESSURE: 552950 -21.6113 89.9437 -105.379 88.0915 178.458 202.751 -114.619 223.288 -6.9151 PRESSAVG: 552950 0.0105705 -15.9187 51.4205 -15.9187 85.2195 -11.9441 51.4205 -11.9441 -86.8104 GPRESSAVG: 552950 1.48852 -19.4177 42.682 -11.8377 81.1097 -10.313 53.7364 -4.51866 -84.9724 ENERGY: 552950 2927.2482 12517.7389 6566.6506 256.5123 -120593.1927 1402.2780 0.0000 0.0000 31938.5133 -64984.2513 311.0125 -64761.5823 -64764.1547 310.8242 43.8082 49.9771 460931.8836 -0.5268 -0.7914 WRITING COORDINATES TO DCD FILE AT STEP 553000 WRITING COORDINATES TO RESTART FILE AT STEP 553000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 553000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 553000 13.0951 -87.2442 -205.222 -87.2442 -520.927 114.681 -205.222 114.681 384.847 GPRESSURE: 553000 15.9485 -45.5868 -90.4634 -37.3406 -465.576 71.71 -195.55 67.0735 378.448 PRESSAVG: 553000 -96.3917 -1.02566 23.4236 -1.02566 -58.0851 55.4632 23.4236 55.4632 185.861 GPRESSAVG: 553000 -96.5186 12.5658 32.6942 -4.72631 -49.5957 58.2774 22.974 44.4249 177.796 TIMING: 553000 CPU: 1438.64, 0.0284558/step Wall: 1438.64, 0.0284558/step, 1.57297 hours remaining, 81557 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: 553000 2868.3789 12572.5337 6537.8656 267.1254 -120885.9402 1558.2574 0.0000 0.0000 32068.0108 -65013.7685 312.2735 -64793.6477 -64784.8631 311.2895 -40.9952 -23.7265 460495.9730 10.4615 10.5605 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 553000 PRESSURE: 553050 244.058 -162.153 273.474 -162.153 516.27 -110.484 273.474 -110.484 305.014 GPRESSURE: 553050 460.396 -197.888 167.506 -223.295 387.851 -319.784 92.6932 -195.148 353.096 PRESSAVG: 553050 7.71789 -71.1625 -159.29 -71.1625 -13.7214 47.4579 -159.29 47.4579 -129.448 GPRESSAVG: 553050 17.0961 -86.8096 -163.52 -75.595 -20.8804 39.7477 -156.392 51.5166 -127.242 ENERGY: 553050 2819.0525 12410.3252 6548.8212 240.9826 -120782.3288 1632.7874 0.0000 0.0000 32052.1941 -65078.1657 312.1195 -64858.2814 -64848.9882 311.5398 355.1140 400.4476 459239.7132 -45.1506 -43.6754 PRESSURE: 553100 319.615 -372.84 -161.855 -372.84 147.082 -28.6808 -161.855 -28.6808 -48.2185 GPRESSURE: 553100 377.924 -184.644 -188.702 -393.88 162.724 58.4051 -142.955 67.9068 -19.4576 PRESSAVG: 553100 39.626 7.59386 -38.8105 7.59386 35.6728 -116.679 -38.8105 -116.679 43.0195 GPRESSAVG: 553100 30.1259 13.7617 -36.2804 2.43765 40.5908 -121.486 -36.2374 -104.575 48.534 ENERGY: 553100 2795.5845 12441.0069 6516.8240 262.3456 -120892.8135 1588.1959 0.0000 0.0000 32034.8687 -65253.9879 311.9508 -65031.9437 -65034.2635 310.8420 139.4930 173.7304 460473.3348 39.4394 39.7502 PRESSURE: 553150 -143.442 112.463 -163.103 112.463 125.356 104.429 -163.103 104.429 345.778 GPRESSURE: 553150 -20.9339 -86.6579 -129.359 0.826753 55.6778 142.366 -123.354 100.355 319.427 PRESSAVG: 553150 8.16691 -171.474 34.6622 -171.474 45.2714 118.983 34.6622 118.983 -53.4609 GPRESSAVG: 553150 3.67077 -189.347 35.6362 -157.536 48.6198 118.541 41.5671 120.643 -57.4473 ENERGY: 553150 2842.0956 12475.2651 6574.5986 269.8692 -120956.2150 1581.8246 0.0000 0.0000 32002.0881 -65210.4738 311.6315 -64992.3145 -64977.7797 311.3695 109.2306 118.0568 459877.0575 -0.0075 -1.7189 PRESSURE: 553200 11.6814 -63.4909 -336.761 -63.4909 -171.789 -179.772 -336.761 -179.772 -233.481 GPRESSURE: 553200 34.2997 -40.3763 -416.4 -17.3871 -175.749 -70.295 -126.262 -80.1548 -246.92 PRESSAVG: 553200 -12.5644 -113.819 -185.793 -113.819 10.4934 19.5572 -185.793 19.5572 -18.9126 GPRESSAVG: 553200 -6.07275 -107.66 -180.86 -109.577 2.00301 25.0563 -181.158 11.872 -21.4674 ENERGY: 553200 2881.3598 12547.1840 6587.7970 265.5520 -120867.8917 1492.1328 0.0000 0.0000 31904.5800 -65189.2860 310.6820 -64965.3937 -64971.0985 310.8535 -131.1959 -129.4567 460191.2378 -6.9945 -8.5124 PRESSURE: 553250 294.976 -253.302 -60.5783 -253.302 507.789 -38.7417 -60.5783 -38.7417 -112.473 GPRESSURE: 553250 336.901 -326.918 -137.284 -304.9 553.372 -28.7807 -1.87684 1.29138 -102.405 PRESSAVG: 553250 21.087 -141.979 0.637011 -141.979 23.9745 -60.4172 0.637011 -60.4172 22.8726 GPRESSAVG: 553250 11.4034 -129.903 7.26405 -148.546 26.9014 -62.0685 -1.42274 -61.6788 29.3188 ENERGY: 553250 2966.3020 12478.1574 6526.6072 276.3340 -120977.2913 1666.8095 0.0000 0.0000 31998.2278 -65064.8533 311.5940 -64839.9034 -64847.6713 311.0798 230.0975 262.6226 459585.7652 22.6447 22.5412 PRESSURE: 553300 -133.24 -28.8792 -17.1531 -28.8792 -237.922 -360.401 -17.1531 -360.401 68.0302 GPRESSURE: 553300 -117.655 -191.663 -232.31 -152.96 -158.024 -314.922 192.895 -379.449 35.8472 PRESSAVG: 553300 -16.8245 -55.8694 -146.292 -55.8694 26.0117 49.1142 -146.292 49.1142 30.9037 GPRESSAVG: 553300 -13.7843 -55.3179 -156.159 -64.04 29.7218 65.7749 -138.22 53.6703 26.1431 ENERGY: 553300 2952.0380 12501.4803 6579.8467 267.3413 -120957.4309 1548.9204 0.0000 0.0000 31918.8281 -65188.9762 310.8208 -64966.7324 -64963.1939 311.6114 -101.0440 -79.9440 460844.2271 13.3636 14.0268 PRESSURE: 553350 204.614 -113.641 179.992 -113.641 152.643 180.166 179.992 180.166 326.462 GPRESSURE: 553350 154.86 -28.2234 204.748 -62.2536 238.54 20.4045 35.1076 170.911 357.846 PRESSAVG: 553350 -7.57015 -74.0219 -54.2557 -74.0219 -76.0922 27.4219 -54.2557 27.4219 -72.4041 GPRESSAVG: 553350 -13.0483 -84.0235 -57.4449 -59.23 -69.1166 12.5354 -64.5079 21.7436 -69.2671 ENERGY: 553350 2886.0081 12492.1262 6559.7441 257.1980 -120679.5583 1506.7425 0.0000 0.0000 31821.1542 -65156.5852 309.8696 -64933.0823 -64936.9680 310.7146 227.9062 250.4155 460735.3997 -52.0221 -50.4773 PRESSURE: 553400 -548.874 -51.9992 -39.4231 -51.9992 -219.264 -56.8648 -39.4231 -56.8648 -40.8848 GPRESSURE: 553400 -499.542 -72.3161 -85.942 -63.4168 -221.338 -96.8158 -123.491 -96.9758 -7.51626 PRESSAVG: 553400 -39.7581 21.2798 -127.986 21.2798 -52.3495 -106.318 -127.986 -106.318 37.4332 GPRESSAVG: 553400 -27.8128 29.6846 -119.528 23.9564 -51.2528 -99.3731 -128.864 -100.972 32.3277 ENERGY: 553400 2937.4449 12396.7492 6534.7689 261.7810 -120781.2252 1478.9365 0.0000 0.0000 31926.6308 -65244.9139 310.8968 -65016.6336 -65034.6294 310.9845 -269.6744 -242.7987 461351.5631 -18.2248 -15.5793 PRESSURE: 553450 -4.47548 -123.883 125.363 -123.883 -348.989 -74.5989 125.363 -74.5989 -11.722 GPRESSURE: 553450 -60.4063 -87.607 70.2589 -125.108 -256.972 -19.2682 311.223 -77.1489 2.45218 PRESSAVG: 553450 35.8767 -75.9559 22.196 -75.9559 -44.0558 -60.8587 22.196 -60.8587 -88.3201 GPRESSAVG: 553450 25.1819 -89.2345 19.2984 -73.9895 -45.3251 -60.0886 26.8018 -66.3756 -84.9084 ENERGY: 553450 2880.9975 12559.1846 6555.7606 272.4607 -120903.7180 1585.8911 0.0000 0.0000 31757.0196 -65292.4039 309.2451 -65073.8074 -65058.7114 310.6054 -121.7289 -104.9755 461340.0922 -32.1664 -35.0172 PRESSURE: 553500 5.00698 -27.2232 -52.2282 -27.2232 -469.461 -48.7161 -52.2282 -48.7161 35.0678 GPRESSURE: 553500 24.8668 44.2497 -229.747 -11.2059 -378.562 -88.7149 -6.70235 112.75 -18.5816 PRESSAVG: 553500 14.7223 -25.1837 -85.9678 -25.1837 14.5479 -145.376 -85.9678 -145.376 -60.293 GPRESSAVG: 553500 17.2768 -17.8641 -88.2705 -21.1529 12.9904 -139.553 -80.9843 -145.59 -62.174 TIMING: 553500 CPU: 1452.65, 0.0280262/step Wall: 1452.65, 0.0280262/step, 1.54533 hours remaining, 81421 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: 553500 2938.7107 12615.7997 6594.4314 259.3951 -120948.5820 1493.2365 0.0000 0.0000 31851.6098 -65195.3989 310.1662 -64973.7666 -64968.4048 310.2810 -143.1288 -124.0924 461121.8634 -10.3409 -10.6356 PRESSURE: 553550 -37.8574 59.2334 134.598 59.2334 -207.124 21.5566 134.598 21.5566 -103.88 GPRESSURE: 553550 6.93167 134.157 49.2685 -80.4725 -285.464 45.0159 173.988 132.835 -0.526791 PRESSAVG: 553550 13.6749 -66.3873 -101.221 -66.3873 63.6856 -3.14226 -101.221 -3.14226 32.8803 GPRESSAVG: 553550 16.2143 -64.8041 -97.2156 -65.407 65.8267 -8.11407 -109.006 -5.06822 30.4121 ENERGY: 553550 2803.9952 12517.0461 6558.1551 265.6832 -120779.6909 1464.3400 0.0000 0.0000 31867.7312 -65302.7402 310.3232 -65084.1506 -65065.0656 309.8513 -116.2869 -93.0196 460911.7545 36.7469 37.4844 PRESSURE: 553600 276.536 -39.7345 9.46417 -39.7345 167.858 -308.032 9.46417 -308.032 -116.137 GPRESSURE: 553600 341.228 -0.931512 189.035 -88.1189 200.089 -275.284 -6.83534 -230.904 -116.161 PRESSAVG: 553600 -143.803 -114.35 67.6383 -114.35 -80.9835 -59.1168 67.6383 -59.1168 31.5727 GPRESSAVG: 553600 -148.151 -115.122 72.1971 -118.205 -78.2001 -58.4376 78.6776 -58.3728 36.8553 ENERGY: 553600 2841.0627 12473.3366 6548.9548 248.1484 -120777.7075 1585.1520 0.0000 0.0000 31809.2833 -65271.7696 309.7540 -65048.7385 -65052.2487 309.4732 109.4191 141.7189 460131.2289 -64.4047 -63.1652 PRESSURE: 553650 -463.539 48.5845 -150.511 48.5845 -193.421 42.8011 -150.511 42.8011 -37.0743 GPRESSURE: 553650 -280.442 3.11892 -358.823 20.2068 -178.734 -11.1749 -181.297 4.48939 -128.936 PRESSAVG: 553650 -21.7565 -47.6135 -34.8836 -47.6135 69.0085 -99.8156 -34.8836 -99.8156 21.8381 GPRESSAVG: 553650 -23.0713 -56.1617 -37.9039 -46.8783 72.1466 -110.402 -38.8236 -95.4291 12.3745 ENERGY: 553650 2894.4051 12449.7260 6555.1159 251.3628 -121086.4401 1605.2398 0.0000 0.0000 32148.0442 -65182.5463 313.0528 -64964.4258 -64951.3677 310.9070 -231.3448 -196.0372 459431.6180 23.0301 20.4833 PRESSURE: 553700 -233.789 320.711 -215.863 320.711 227.42 -213.023 -215.863 -213.023 -199.62 GPRESSURE: 553700 -233.034 324.102 -212.482 238.309 257.233 -163.472 -235.664 -121.896 -142.272 PRESSAVG: 553700 -20.459 36.9872 -64.9305 36.9872 -57.3055 -92.9548 -64.9305 -92.9548 -67.5676 GPRESSAVG: 553700 -22.7978 31.9472 -65.3079 44.0526 -61.6452 -82.4921 -60.1695 -93.22 -53.5954 ENERGY: 553700 2861.8892 12395.9054 6576.0353 257.4155 -120719.6044 1360.8371 0.0000 0.0000 32072.9721 -65194.5498 312.3218 -64971.4587 -64975.1385 311.8989 -68.6630 -39.3577 459778.0886 -48.4440 -46.0128 PRESSURE: 553750 -477.638 -168.069 -197.65 -168.069 598.37 338.031 -197.65 338.031 137.768 GPRESSURE: 553750 -334.584 -182.817 -204.523 -187.798 581.29 180.324 -65.2492 306.767 40.9738 PRESSAVG: 553750 -52.288 -43.8898 -49.6045 -43.8898 31.4959 -67.6123 -49.6045 -67.6123 46.2838 GPRESSAVG: 553750 -49.3737 -37.7621 -55.7923 -40.561 38.3568 -66.4337 -36.1884 -68.7682 38.7015 ENERGY: 553750 2934.9596 12400.9216 6552.3997 272.7221 -120769.3998 1509.1831 0.0000 0.0000 31812.3729 -65286.8408 309.7841 -65064.8665 -65063.1593 310.4572 86.1666 95.8932 459022.2425 8.4972 9.2282 PRESSURE: 553800 -125.487 -149.682 13.3378 -149.682 50.0028 -54.4442 13.3378 -54.4442 -67.5587 GPRESSURE: 553800 -121.926 -256.294 149.546 -192.182 68.3206 -38.4466 36.6364 0.0453319 -37.8579 PRESSAVG: 553800 -69.165 -60.2141 -27.6749 -60.2141 44.8404 55.839 -27.6749 55.839 -53.8768 GPRESSAVG: 553800 -65.2786 -63.3602 -22.5613 -56.5299 41.101 57.9787 -32.9903 52.7532 -54.3285 ENERGY: 553800 2881.1728 12480.1520 6620.7389 256.2507 -120651.0620 1333.4840 0.0000 0.0000 31738.3033 -65340.9603 309.0628 -65119.8960 -65116.0602 310.1762 -47.6811 -30.4876 460204.8981 -26.0671 -26.1687 PRESSURE: 553850 -109.554 -236.845 -109.234 -236.845 -65.0233 445.405 -109.234 445.405 75.6409 GPRESSURE: 553850 -269.06 -392.954 69.6852 -177.433 82.9406 378.855 -242.921 303.486 170.716 PRESSAVG: 553850 112.593 -148.729 -32.2855 -148.729 -31.8385 33.9666 -32.2855 33.9666 -50.7029 GPRESSAVG: 553850 110.945 -147.254 -26.9848 -156.237 -33.1651 29.9251 -40.6693 43.5625 -48.3017 ENERGY: 553850 2940.9479 12350.2641 6533.2532 265.6675 -121287.0949 1775.4803 0.0000 0.0000 31997.0157 -65424.4662 311.5821 -65204.5349 -65198.9809 309.9305 -32.9788 -5.1347 459085.5634 10.0171 9.8261 PRESSURE: 553900 669.606 -256.337 181.23 -256.337 39.8513 -76.7537 181.23 -76.7537 464.152 GPRESSURE: 553900 684.923 -234.329 257.771 -190.335 116.459 34.6557 40.8447 -47.8234 390.229 PRESSAVG: 553900 -79.6555 97.2113 4.40113 97.2113 -19.9143 -6.36214 4.40113 -6.36214 1.63622 GPRESSAVG: 553900 -81.0282 99.7203 2.73372 98.9444 -13.929 -5.8437 4.10876 -9.40583 1.718 ENERGY: 553900 2906.5806 12484.1926 6526.3718 268.9835 -121275.6729 1792.6240 0.0000 0.0000 31808.2823 -65488.6380 309.7443 -65267.6223 -65264.9799 310.6065 391.2029 397.2035 459042.0962 -32.6445 -31.0797 PRESSURE: 553950 -273.219 -34.7491 -115.03 -34.7491 -37.428 12.1302 -115.03 12.1302 -273.702 GPRESSURE: 553950 -198.625 -25.4206 8.45515 -104.03 36.977 207.819 -39.3442 -27.5197 -292.132 PRESSAVG: 553950 -16.1578 -32.9565 -54.6492 -32.9565 -16.7242 -39.755 -54.6492 -39.755 29.4573 GPRESSAVG: 553950 -8.01805 -45.2638 -49.981 -22.1145 -19.2146 -33.6223 -61.8336 -34.8986 26.5447 ENERGY: 553950 2876.6073 12415.9709 6585.6072 265.1034 -120935.9950 1561.5574 0.0000 0.0000 31745.2383 -65485.9106 309.1304 -65261.3761 -65272.7879 309.3913 -194.7828 -151.2600 460295.0016 -1.1416 -0.2293 WRITING COORDINATES TO DCD FILE AT STEP 554000 WRITING COORDINATES TO RESTART FILE AT STEP 554000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 554000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 554000 262.042 -154.908 -51.9479 -154.908 201.547 99.9343 -51.9479 99.9343 214.545 GPRESSURE: 554000 155.265 -126.261 78.2301 -218.938 232.454 35.3709 -38.5481 60.6098 324.064 PRESSAVG: 554000 74.2592 89.9332 -72.5539 89.9332 -24.8294 -16.7316 -72.5539 -16.7316 11.3947 GPRESSAVG: 554000 66.3213 103.968 -82.5341 91.6582 -23.0314 -22.5226 -65.9316 -16.9961 16.0244 TIMING: 554000 CPU: 1467, 0.028699/step Wall: 1467, 0.028699/step, 1.57844 hours remaining, 81566 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: 554000 2830.9468 12506.5200 6511.0233 273.4885 -121222.4191 1512.0439 0.0000 0.0000 32118.4586 -65469.9381 312.7647 -65246.4387 -65251.0932 310.2792 226.0446 237.2610 459148.6723 20.2749 19.7714 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 554000 PRESSURE: 554050 371.239 -33.0905 -70.5027 -33.0905 164.732 62.2269 -70.5027 62.2269 88.1771 GPRESSURE: 554050 421.869 -185.968 -85.8973 -25.8509 178.81 50.8593 -156.433 107.49 148.536 PRESSAVG: 554050 10.0083 -33.6438 22.6713 -33.6438 -42.271 -0.0612251 22.6713 -0.0612251 13.3395 GPRESSAVG: 554050 20.7872 -31.6216 20.4534 -35.7838 -42.8525 1.51318 18.0488 -4.65609 8.27074 ENERGY: 554050 2894.1325 12411.9989 6494.0956 274.7556 -121130.3310 1725.1654 0.0000 0.0000 31944.2471 -65385.9360 311.0683 -65160.0267 -65174.3929 310.7099 208.0492 249.7385 458825.7879 -6.3077 -4.5982 PRESSURE: 554100 110.306 91.5663 -38.5782 91.5663 -163.591 -230.97 -38.5782 -230.97 926.203 GPRESSURE: 554100 196.864 104.749 -39.7612 135.858 -58.1346 -141.322 211.403 -315.363 830.766 PRESSAVG: 554100 30.7019 -141.812 -5.31361 -141.812 -15.426 -87.2387 -5.31361 -87.2387 83.8479 GPRESSAVG: 554100 24.8209 -143.202 4.66324 -142.414 -8.54919 -74.7295 -4.68601 -98.0507 84.4908 ENERGY: 554100 2946.8054 12242.0527 6555.7056 277.1491 -121001.7094 1525.4463 0.0000 0.0000 32104.0773 -65350.4730 312.6247 -65126.3230 -65131.2861 310.4915 290.9723 323.1653 458288.0602 33.0413 33.5875 PRESSURE: 554150 -68.9008 120.907 115.93 120.907 -289.013 132.035 115.93 132.035 -16.0358 GPRESSURE: 554150 -127.226 171.923 151.239 126.257 -227.716 178.169 118.235 -21.3158 100.598 PRESSAVG: 554150 73.5718 -44.9501 47.5564 -44.9501 28.9004 83.2156 47.5564 83.2156 -49.0689 GPRESSAVG: 554150 68.6478 -58.3476 59.6742 -33.5344 28.3243 77.4248 53.518 84.0444 -56.2397 ENERGY: 554150 2857.2273 12498.3304 6497.7473 259.9675 -120906.6292 1556.3327 0.0000 0.0000 31764.5901 -65472.4339 309.3188 -65246.0259 -65258.2316 310.5190 -124.6499 -84.7812 457999.7549 17.8011 13.5774 PRESSURE: 554200 -26.3044 -159.377 -163.39 -159.377 206.915 28.3685 -163.39 28.3685 -278.605 GPRESSURE: 554200 -37.2924 -162.67 -218.217 -15.3142 176.899 91.3398 -81.7166 -32.2569 -165.275 PRESSAVG: 554200 -22.8895 -62.533 62.4431 -62.533 -15.6959 34.3038 62.4431 34.3038 65.1277 GPRESSAVG: 554200 -28.7348 -63.1109 49.9983 -71.9549 -18.0466 34.5444 70.3334 43.8081 67.6683 ENERGY: 554200 2906.2409 12542.8468 6542.4318 280.5239 -120935.6654 1464.6515 0.0000 0.0000 31811.3854 -65387.5851 309.7745 -65167.3673 -65156.8722 309.7461 -32.6647 -8.5561 458911.2015 8.8474 6.9623 PRESSURE: 554250 -17.0104 -84.3972 -33.1929 -84.3972 -106.032 -96.6603 -33.1929 -96.6603 110.31 GPRESSURE: 554250 -81.8173 -202.735 -239.367 -82.9031 -19.615 -54.8672 -17.1488 -203.373 144.67 PRESSAVG: 554250 -12.6032 -24.9941 -58.0674 -24.9941 1.64873 -75.2139 -58.0674 -75.2139 -83.1089 GPRESSAVG: 554250 -14.5765 -16.3897 -57.0804 -25.7986 2.51006 -74.9758 -60.5314 -76.8545 -81.3358 ENERGY: 554250 2892.5392 12281.9149 6552.6707 270.9670 -120894.4997 1527.1194 0.0000 0.0000 32003.7569 -65365.5316 311.6478 -65148.5835 -65128.1959 310.4916 -4.2440 14.4127 459233.6729 -31.3545 -31.1341 PRESSURE: 554300 -240.996 1.46525 -261.631 1.46525 -404.38 97.4962 -261.631 97.4962 -73.0422 GPRESSURE: 554300 -114.33 -72.7895 -387.114 -93.1063 -475.679 10.429 -248.745 138.385 -39.8123 PRESSAVG: 554300 17.6174 -73.7592 -34.0257 -73.7592 -61.1594 16.9835 -34.0257 16.9835 23.6059 GPRESSAVG: 554300 24.5465 -88.4312 -34.1874 -72.6206 -65.3858 30.5035 -36.4367 18.1528 20.1712 ENERGY: 554300 2959.2459 12384.9061 6534.7307 262.3378 -120587.6562 1284.2471 0.0000 0.0000 31926.7908 -65235.3978 310.8983 -65015.3472 -65008.1065 311.1604 -239.4728 -209.9404 459957.3727 -6.6454 -6.8894 PRESSURE: 554350 147.768 -29.7595 -18.5094 -29.7595 -99.7926 245.27 -18.5094 245.27 -99.2675 GPRESSURE: 554350 91.5628 -19.4379 -65.4662 -150.223 -5.51145 303.7 35.4539 230.297 -47.3157 PRESSAVG: 554350 76.4981 -13.1617 -44.4938 -13.1617 -75.3918 155.824 -44.4938 155.824 25.6313 GPRESSAVG: 554350 76.89 -14.8041 -30.9571 -6.89688 -79.712 147.615 -63.5405 159.074 27.8885 ENERGY: 554350 2879.2528 12421.3087 6589.2374 261.5108 -120635.8327 1413.7148 0.0000 0.0000 31754.2024 -65316.6057 309.2177 -65093.3190 -65097.0104 309.9260 -17.0973 12.9119 459678.9558 8.9125 8.3555 LDB: TIME 1484.88 LOAD: AVG 2.56521 MAX 2.70828 PROXIES: TOTAL 426 MAXPE 7 MAXPATCH 8 None 0.64954 LDB: TIME 1484.88 LOAD: AVG 2.56521 MAX 2.6165 PROXIES: TOTAL 446 MAXPE 9 MAXPATCH 9 Refine 0.64954 PRESSURE: 554400 -109.827 83.6727 -62.943 83.6727 208.577 -207.923 -62.943 -207.923 -328.108 GPRESSURE: 554400 -81.4307 96.067 36.103 -12.7941 209.667 -197.727 -77.3903 -120.377 -238.527 PRESSAVG: 554400 15.583 -93.09 63.8484 -93.09 -16.4334 8.52279 63.8484 8.52279 -20.0859 GPRESSAVG: 554400 18.0665 -95.232 70.3124 -99.7685 -13.2512 7.776 62.9415 5.4576 -25.1101 ENERGY: 554400 2854.5037 12430.1365 6562.6100 279.2144 -120858.9445 1486.5101 0.0000 0.0000 31856.0108 -65389.9589 310.2091 -65170.9485 -65159.6604 309.9276 -76.4527 -36.7636 458988.3931 -6.9787 -6.7649 PRESSURE: 554450 122.705 -130.319 -16.8987 -130.319 -433.748 -199.74 -16.8987 -199.74 -182.13 GPRESSURE: 554450 102.192 -27.3454 -76.9461 -24.3939 -399.492 -157.877 -76.5468 -263.599 -115.557 PRESSAVG: 554450 7.7584 -150.512 -49.0378 -150.512 38.0899 20.2383 -49.0378 20.2383 131.27 GPRESSAVG: 554450 10.9544 -149.281 -56.3299 -140.861 33.4541 23.8027 -44.646 36.4832 132.087 ENERGY: 554450 2898.6921 12410.8009 6544.3015 269.8179 -120707.2390 1296.7588 0.0000 0.0000 31876.4094 -65410.4584 310.4077 -65188.5594 -65185.8001 310.7850 -164.3908 -137.6186 459013.4852 59.0393 58.8317 PRESSURE: 554500 -277.337 32.1524 436.117 32.1524 168.273 318.207 436.117 318.207 -111.059 GPRESSURE: 554500 -292.435 38.9299 443.453 -36.8632 225.848 210.86 348.907 293.979 -139.216 PRESSAVG: 554500 38.4462 108.357 -95.5201 108.357 7.59934 64.9605 -95.5201 64.9605 -26.0859 GPRESSAVG: 554500 30.986 113.107 -107.185 118.053 1.71322 62.5329 -87.3063 54.2751 -15.0393 TIMING: 554500 CPU: 1481.51, 0.0290178/step Wall: 1481.51, 0.0290178/step, 1.59195 hours remaining, 81503 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: 554500 2914.8067 12570.4974 6550.3233 247.4643 -121023.8361 1448.2539 0.0000 0.0000 31991.7773 -65300.7132 311.5311 -65078.5171 -65078.8797 310.7771 -73.3744 -68.6011 458950.6724 6.6532 5.8867 PRESSURE: 554550 -120.955 369.239 15.2801 369.239 -166.709 11.1471 15.2801 11.1471 -47.0911 GPRESSURE: 554550 -5.22473 304.861 57.6235 304.432 -259.04 20.1216 179.184 10.1403 1.5267 PRESSAVG: 554550 80.356 60.2193 60.5858 60.2193 -10.9008 52.8011 60.5858 52.8011 -40.5715 GPRESSAVG: 554550 87.9214 49.6129 83.6292 46.7424 -18.0844 56.1737 62.9239 50.4742 -43.275 ENERGY: 554550 2923.0481 12426.1132 6583.8891 257.1606 -120522.1733 1322.5004 0.0000 0.0000 31743.9842 -65265.4777 309.1182 -65045.9149 -65037.9112 310.4660 -111.5852 -87.5792 460027.2548 9.6279 8.8540 PRESSURE: 554600 -200.393 284.155 67.7228 284.155 -313.568 19.7585 67.7228 19.7585 177.102 GPRESSURE: 554600 -199.779 231.78 12.6439 203.78 -240.873 -140.074 11.7419 -24.6065 166.263 PRESSAVG: 554600 26.3634 -78.83 110.783 -78.83 -32.4498 108.058 110.783 108.058 14.7519 GPRESSAVG: 554600 26.9271 -87.0926 106.045 -77.7217 -20.0491 103.731 104.074 114.371 10.9724 ENERGY: 554600 2901.0597 12429.4609 6549.5281 281.7903 -120755.8913 1469.5595 0.0000 0.0000 31862.8849 -65261.6079 310.2760 -65036.4753 -65048.2218 310.4863 -112.2864 -91.4628 460717.1805 2.8885 5.9501 PRESSURE: 554650 15.7955 61.2936 -108.764 61.2936 -326.908 136.43 -108.764 136.43 -454.969 GPRESSURE: 554650 -37.7853 -182.991 -102.479 23.934 -290.647 122.284 -108.656 124.081 -354.004 PRESSAVG: 554650 -30.8565 -32.0862 -66.3221 -32.0862 -31.6019 62.7996 -66.3221 62.7996 53.4337 GPRESSAVG: 554650 -33.9433 -31.1943 -63.214 -35.3261 -36.2389 61.1304 -66.1646 60.263 63.9188 ENERGY: 554650 2916.8330 12426.8453 6473.0353 258.3628 -120761.4786 1501.0328 0.0000 0.0000 31784.9079 -65400.4615 309.5167 -65177.0731 -65180.0423 310.5083 -255.3604 -227.4790 461593.7301 -3.0082 -2.0878 PRESSURE: 554700 283.578 307.783 350.57 307.783 550.356 126.43 350.57 126.43 102.944 GPRESSURE: 554700 374.003 303.389 425.689 246.102 542.857 107.21 208.414 90.1918 62.1677 PRESSAVG: 554700 80.4353 116.996 8.62133 116.996 -6.06108 42.0755 8.62133 42.0755 -8.84605 GPRESSAVG: 554700 90.136 110.666 3.46341 116.909 -9.96773 46.0279 9.77429 36.4869 -13.7469 ENERGY: 554700 2886.1180 12440.8221 6523.8580 257.2466 -121077.7711 1729.2902 0.0000 0.0000 31880.8297 -65359.6064 310.4507 -65138.1270 -65138.0515 310.3954 312.2926 326.3426 460636.9209 21.8427 22.1405 PRESSURE: 554750 -689.711 -189.663 193.969 -189.663 -218.775 112.53 193.969 112.53 -712.124 GPRESSURE: 554750 -650.496 -188.109 156.369 -219.109 -295.374 54.7973 265.481 291.199 -594.187 PRESSAVG: 554750 -66.3265 74.3106 32.8211 74.3106 -44.9231 3.14242 32.8211 3.14242 34.23 GPRESSAVG: 554750 -65.1784 85.6173 23.0508 71.4026 -45.4585 1.46402 32.6826 9.69815 31.0042 ENERGY: 554750 2986.0801 12345.1578 6521.3738 249.9854 -120573.5628 1328.2461 0.0000 0.0000 31986.2924 -65156.4272 311.4777 -64933.2620 -64938.1747 311.0044 -540.2036 -513.3526 460933.4066 -25.6732 -26.5442 PRESSURE: 554800 -127.176 -170.5 98.3267 -170.5 248.292 356.819 98.3267 356.819 -243.519 GPRESSURE: 554800 -65.5529 -291.472 63.3769 -302.279 278.99 411.074 108.432 315.166 -255.413 PRESSAVG: 554800 68.0052 16.748 11.7897 16.748 76.9969 62.714 11.7897 62.714 89.4876 GPRESSAVG: 554800 75.0033 10.9691 19.6537 12.4101 71.4468 61.413 15.9249 61.5183 89.425 ENERGY: 554800 2891.8704 12413.9992 6499.6843 270.7393 -120861.7425 1596.4543 0.0000 0.0000 31918.6420 -65270.3530 310.8190 -65045.0973 -65053.6222 311.7294 -40.8011 -13.9921 459417.0257 78.1632 78.6250 PRESSURE: 554850 94.926 -212.267 102.927 -212.267 -255.364 -134.59 102.927 -134.59 113.92 GPRESSURE: 554850 91.6007 -239.765 105.674 -19.2459 -271.333 -158.407 8.95549 -13.4068 171.225 PRESSAVG: 554850 -5.13248 -104.812 27.0565 -104.812 50.2785 68.7023 27.0565 68.7023 11.1359 GPRESSAVG: 554850 -3.46215 -114.111 29.4862 -101.753 45.3725 77.8327 21.4454 72.924 15.404 ENERGY: 554850 2826.8556 12508.4681 6543.4083 262.8200 -120504.0352 1221.0854 0.0000 0.0000 31864.8870 -65276.5108 310.2955 -65053.4148 -65053.3480 310.9413 -15.5061 -2.8358 460430.2994 18.7606 19.1048 PRESSURE: 554900 -401.08 -82.1078 -14.0671 -82.1078 -295.07 -40.9973 -14.0671 -40.9973 -126.168 GPRESSURE: 554900 -376.298 -78.2124 -104.798 -15.5323 -220.661 -181.244 102.017 6.90067 -130.951 PRESSAVG: 554900 -17.7977 51.3136 51.8067 51.3136 -107.258 78.7544 51.8067 78.7544 74.3687 GPRESSAVG: 554900 -22.1212 63.4835 52.5453 62.6837 -100.923 63.5957 46.1478 68.7544 74.617 ENERGY: 554900 2906.4370 12461.4037 6528.7731 276.9549 -120826.0518 1436.1045 0.0000 0.0000 31834.2339 -65382.1447 309.9970 -65158.7136 -65164.0695 310.2779 -274.1059 -242.6366 460706.6907 -16.8958 -16.1425 PRESSURE: 554950 112.609 127.867 -20.9007 127.867 77.1939 -142.131 -20.9007 -142.131 81.4494 GPRESSURE: 554950 274.452 99.7668 -11.9451 -15.8808 43.3628 81.3729 22.9041 -43.8148 22.9832 PRESSAVG: 554950 19.7672 -176.09 72.7803 -176.09 73.679 -27.8787 72.7803 -27.8787 2.46663 GPRESSAVG: 554950 20.4694 -191.383 79.2997 -185.591 72.7348 -23.778 79.9329 -26.3111 0.127654 ENERGY: 554950 2873.0023 12398.7692 6547.4370 262.2823 -120769.8547 1617.0908 0.0000 0.0000 31888.1146 -65183.1585 310.5217 -64963.9789 -64958.1364 310.2770 90.4175 113.5993 461632.0142 31.9709 31.1106 WRITING COORDINATES TO DCD FILE AT STEP 555000 WRITING COORDINATES TO RESTART FILE AT STEP 555000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 555000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 555000 107.091 -125.273 86.7979 -125.273 -484.755 -127.932 86.7979 -127.932 241.13 GPRESSURE: 555000 141.985 22.1054 87.6053 -86.5514 -490.432 -112.532 -43.8634 10.142 241.013 PRESSAVG: 555000 21.0666 -16.0437 98.3645 -16.0437 -4.58145 -77.955 98.3645 -77.955 -88.2758 GPRESSAVG: 555000 17.2236 1.61357 87.4572 -7.009 -2.45897 -65.8566 105.369 -82.4525 -87.6247 TIMING: 555000 CPU: 1495.49, 0.02795/step Wall: 1495.49, 0.02795/step, 1.52948 hours remaining, 81604 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: 555000 2903.6735 12670.5275 6528.2907 256.6421 -120900.7473 1650.0318 0.0000 0.0000 31870.6386 -65020.9430 310.3515 -64797.7096 -64807.3786 311.2524 -45.5114 -35.8115 461015.2603 -23.9302 -24.2867 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 555000 PRESSURE: 555050 -281.842 150.872 -311.068 150.872 -267.849 63.1653 -311.068 63.1653 21.1033 GPRESSURE: 555050 -192.391 166.83 -254.082 36.3977 -288.258 101.878 -466.851 -138.527 63.6458 PRESSAVG: 555050 -35.8678 92.8883 24.2859 92.8883 -24.2407 20.6959 24.2859 20.6959 -61.0318 GPRESSAVG: 555050 -32.1203 85.4358 31.5246 91.014 -22.5249 4.60529 12.1704 27.5339 -64.4483 ENERGY: 555050 2913.1316 12566.7310 6551.7344 256.7296 -120636.5380 1445.2676 0.0000 0.0000 31864.9201 -65038.0237 310.2958 -64815.7320 -64816.7242 311.1486 -176.1959 -139.0011 461630.5419 -40.3801 -39.6978 PRESSURE: 555100 -181.441 -157.12 69.1263 -157.12 -348.908 -364.829 69.1263 -364.829 -11.4588 GPRESSURE: 555100 -72.1039 42.6509 66.0267 -10.42 -401.185 -381.159 61.18 -417.804 12.9211 PRESSAVG: 555100 -66.4327 -29.8759 -159.548 -29.8759 -20.2167 -20.3589 -159.548 -20.3589 -9.96873 GPRESSAVG: 555100 -61.1958 -24.9698 -163.643 -30.659 -24.6604 -12.9033 -157.015 -32.5462 -2.79624 ENERGY: 555100 2936.2122 12477.7424 6512.3178 255.0323 -120698.0732 1471.1669 0.0000 0.0000 32027.1257 -65018.4758 311.8754 -64794.6582 -64799.3945 311.3641 -180.6025 -153.4558 461038.0380 -32.2061 -29.5508 PRESSURE: 555150 360.942 11.6839 234.615 11.6839 59.6056 8.48861 234.615 8.48861 -64.743 GPRESSURE: 555150 371.355 91.62 163.423 35.505 138.906 25.4885 250.499 124.767 -47.6376 PRESSAVG: 555150 103.677 -17.7804 -6.96559 -17.7804 100.363 -36.7277 -6.96559 -36.7277 93.466 GPRESSAVG: 555150 102.689 -22.8531 -8.34373 -10.7032 103.273 -42.2421 -1.37336 -18.6727 87.5955 ENERGY: 555150 2904.8748 12581.1360 6564.3203 249.6282 -120871.7168 1574.2684 0.0000 0.0000 31839.6132 -65157.8759 310.0494 -64934.4469 -64935.5214 311.5796 118.6014 154.2075 459083.7320 99.1686 97.8525 PRESSURE: 555200 -236.465 180.558 272.28 180.558 -150.403 206.448 272.28 206.448 114.077 GPRESSURE: 555200 -195.313 147.883 198.464 180.089 -98.1697 144.816 66.0963 226.725 107.308 PRESSAVG: 555200 -58.646 -40.022 -45.083 -40.022 -21.1357 -79.8041 -45.083 -79.8041 -34.5674 GPRESSAVG: 555200 -63.0941 -48.3609 -46.8089 -52.6792 -12.8937 -89.5012 -49.1581 -85.3123 -35.41 ENERGY: 555200 2913.6919 12525.2935 6542.9711 264.5077 -120731.8355 1295.2219 0.0000 0.0000 32055.6124 -65134.5371 312.1528 -64910.8813 -64913.6781 311.7514 -90.9302 -62.0581 459641.0199 -38.1164 -37.1326 PRESSURE: 555250 -336.846 160.669 -60.7718 160.669 95.7745 10.5146 -60.7718 10.5146 -51.3283 GPRESSURE: 555250 -321.116 176.109 -85.7189 97.4361 46.6362 -107.805 -43.5144 -41.1216 79.1735 PRESSAVG: 555250 75.9921 -66.1801 3.55629 -66.1801 39.2259 -96.2859 3.55629 -96.2859 27.4152 GPRESSAVG: 555250 83.4832 -76.5319 -6.97939 -64.7292 33.9725 -93.2974 3.08627 -106.962 31.673 ENERGY: 555250 2958.4884 12333.6887 6572.7724 239.8378 -120867.1154 1485.1156 0.0000 0.0000 32157.9414 -65119.2712 313.1492 -64897.6933 -64894.8526 311.8945 -97.4665 -65.1020 459829.5619 47.5444 49.7096 PRESSURE: 555300 160.824 -97.499 321.658 -97.499 261.41 146.668 321.658 146.668 271.814 GPRESSURE: 555300 209.576 -120.788 453.017 -67.7515 282.581 251.748 403.673 158.837 298.157 PRESSAVG: 555300 -119.585 -67.1897 -114.112 -67.1897 104.315 -52.1308 -114.112 -52.1308 86.368 GPRESSAVG: 555300 -113.942 -54.6288 -92.7444 -58.2082 103.563 -38.5712 -120.118 -51.2447 83.0143 ENERGY: 555300 2857.3615 12548.6455 6541.8905 251.5343 -121032.6721 1508.8435 0.0000 0.0000 32179.7581 -65144.6387 313.3617 -64922.9795 -64920.1485 312.6206 231.3491 263.4379 458512.0601 23.6993 24.2118 PRESSURE: 555350 142.024 -181.9 58.609 -181.9 -115.841 141.798 58.609 141.798 150.788 GPRESSURE: 555350 94.3294 -357.058 28.5838 -117.033 -4.72862 154.719 -10.4819 51.3641 172.791 PRESSAVG: 555350 20.397 -86.9563 23.2483 -86.9563 -75.7207 177.939 23.2483 177.939 -76.5382 GPRESSAVG: 555350 19.0106 -84.5518 10.682 -94.446 -68.4928 179.318 25.2714 165.506 -74.7723 ENERGY: 555350 2959.3155 12349.0392 6563.4009 265.3663 -120778.0100 1497.9624 0.0000 0.0000 31836.1597 -65306.7660 310.0158 -65085.0665 -65084.5156 311.9774 58.9905 87.4639 458377.5879 -43.9540 -41.4182 PRESSURE: 555400 -365.948 102.224 -274.897 102.224 384.757 96.3573 -274.897 96.3573 252.269 GPRESSURE: 555400 -319.889 60.6819 -309.775 252.306 504.893 136.251 -174.866 148.827 181.946 PRESSAVG: 555400 78.5148 -28.3256 -16.4686 -28.3256 62.8421 -109.135 -16.4686 -109.135 -22.334 GPRESSAVG: 555400 77.4568 -21.9825 -8.29738 -28.1935 59.2161 -116.216 -22.8101 -98.2983 -24.7356 ENERGY: 555400 2871.6920 12460.6578 6569.5694 270.0398 -120966.5390 1557.8410 0.0000 0.0000 32005.1871 -65231.5520 311.6617 -65013.3328 -65004.4053 310.8904 90.3592 122.3168 459699.8510 39.6743 37.3124 PRESSURE: 555450 -127.679 -233.419 54.8147 -233.419 -438.077 136.208 54.8147 136.208 -116.446 GPRESSURE: 555450 -25.1775 -254 80.253 -311.975 -433.204 113.343 1.88191 157.297 -163.953 PRESSAVG: 555450 -27.2806 -61.3105 -25.2749 -61.3105 -70.6123 169.897 -25.2749 169.897 -145.051 GPRESSAVG: 555450 -26.7105 -60.3902 -22.8614 -55.7969 -78.1961 166.771 -13.7023 173.424 -146.345 ENERGY: 555450 2966.0282 12286.5980 6661.5797 278.3379 -121266.8287 1652.3766 0.0000 0.0000 32050.1533 -65371.7551 312.0996 -65147.6771 -65157.1321 311.4834 -227.4005 -207.4446 459289.8374 -80.9812 -83.7505 PRESSURE: 555500 -12.4627 5.628 -174.252 5.628 76.5849 66.9487 -174.252 66.9487 -362.335 GPRESSURE: 555500 20.1677 -71.2721 -172.624 25.6273 124.319 79.5634 -176.797 37.3813 -369.921 PRESSAVG: 555500 40.1968 -9.92982 -14.4597 -9.92982 11.5915 -113.053 -14.4597 -113.053 38.2695 GPRESSAVG: 555500 32.9285 -17.5518 -7.10337 -11.5723 16.8937 -111.798 -20.5111 -116.381 37.1269 TIMING: 555500 CPU: 1509.4, 0.0278331/step Wall: 1509.4, 0.0278331/step, 1.51922 hours remaining, 81472 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: 555500 2844.6823 12541.1494 6543.4542 282.8525 -120795.0782 1334.0257 0.0000 0.0000 31885.3427 -65363.5715 310.4947 -65141.0452 -65145.6261 311.2573 -99.4042 -75.1448 459004.8335 30.0192 28.9830 PRESSURE: 555550 -96.1388 49.9398 113.287 49.9398 208.156 -101.078 113.287 -101.078 268.19 GPRESSURE: 555550 -28.6324 66.1825 104.26 -70.6823 270.133 -51.5443 63.7219 -135.699 220.454 PRESSAVG: 555550 119.826 13.9038 -110.257 13.9038 20.766 72.1381 -110.257 72.1381 -73.6325 GPRESSAVG: 555550 129.259 13.8588 -107.786 22.4043 30.3633 66.5293 -115.982 78.555 -82.9449 ENERGY: 555550 2853.6457 12359.2870 6606.0751 281.2166 -120664.6828 1371.6394 0.0000 0.0000 31929.7227 -65263.0962 310.9269 -65047.0650 -65029.5367 310.5837 126.7359 153.9849 459043.5594 22.3199 25.5592 PRESSURE: 555600 -96.7225 -114.326 -139.193 -114.326 -373.111 -267.539 -139.193 -267.539 29.5585 GPRESSURE: 555600 -218.732 -226.202 -83.3183 -152.953 -343.6 -282.391 -131.511 -181.088 230.235 PRESSAVG: 555600 16.6465 -54.8782 -63.1732 -54.8782 60.5166 4.85032 -63.1732 4.85032 18.8886 GPRESSAVG: 555600 14.4104 -61.2607 -71.7338 -70.162 61.316 12.8034 -64.157 7.08294 26.1744 ENERGY: 555600 2923.4050 12309.6950 6534.4477 267.5548 -120604.5776 1464.7295 0.0000 0.0000 31842.2279 -65262.5175 310.0748 -65038.1757 -65051.9559 310.5771 -146.7582 -110.6990 459936.3223 32.0172 33.9669 PRESSURE: 555650 257.552 -3.58019 -33.0459 -3.58019 -209.289 232.356 -33.0459 232.356 204.223 GPRESSURE: 555650 229.241 77.4379 10.7725 -11.3014 -86.5549 180.098 11.003 182.33 222.281 PRESSAVG: 555650 0.470674 47.0364 -92.9916 47.0364 -36.6076 -82.0199 -92.9916 -82.0199 -38.5918 GPRESSAVG: 555650 3.26672 57.1355 -88.5675 65.0272 -44.3357 -83.8804 -88.967 -87.9363 -27.037 ENERGY: 555650 2910.3763 12377.8759 6537.8524 252.0183 -120907.5920 1534.4254 0.0000 0.0000 32036.8347 -65258.2092 311.9699 -65036.8189 -65039.6283 310.6266 84.1618 121.6557 459820.9002 -24.9096 -22.7020 PRESSURE: 555700 -88.4596 -63.3395 -28.8313 -63.3395 -177.228 -42.7735 -28.8313 -42.7735 -432.701 GPRESSURE: 555700 -52.5955 -199.346 -9.69631 12.6281 -198.073 -6.60387 -146.486 -85.1427 -400.648 PRESSAVG: 555700 30.3017 -73.7945 -97.6342 -73.7945 -56.0881 -81.1812 -97.6342 -81.1812 -4.46902 GPRESSAVG: 555700 36.4458 -77.6799 -99.6374 -76.4232 -51.4741 -76.4782 -92.0053 -77.0038 -17.5859 ENERGY: 555700 2848.5481 12531.0588 6570.4369 297.6058 -120822.5703 1409.6823 0.0000 0.0000 31853.3425 -65311.8958 310.1831 -65091.2959 -65090.2619 310.3920 -232.7962 -217.1053 460599.2989 -10.0851 -10.8714 PRESSURE: 555750 -11.074 -187.589 -190.996 -187.589 189.154 -71.2211 -190.996 -71.2211 -314.592 GPRESSURE: 555750 -72.7717 -169.548 -240.233 -236.688 167.116 -139.726 -131.611 118.865 -215.044 PRESSAVG: 555750 -18.5955 115.8 -198.067 115.8 -79.1289 -92.8464 -198.067 -92.8464 -72.8873 GPRESSAVG: 555750 -21.8869 114.637 -197.74 112.774 -77.6944 -108.446 -203.662 -86.1245 -75.5717 ENERGY: 555750 2871.7471 12441.2251 6540.8142 247.4360 -120813.3580 1470.6959 0.0000 0.0000 31846.7087 -65394.7310 310.1185 -65172.4463 -65178.7780 309.9374 -45.5042 -40.2332 460788.5196 -56.8706 -58.3843 PRESSURE: 555800 131.789 7.45138 -54.7294 7.45138 66.7633 -272.816 -54.7294 -272.816 572.543 GPRESSURE: 555800 169.358 139.047 18.9865 24.372 103.355 -308.141 -173.988 -251.007 521.599 PRESSAVG: 555800 -4.14493 108.077 -95.3007 108.077 -25.5597 41.3344 -95.3007 41.3344 34.8399 GPRESSAVG: 555800 -9.10019 103.106 -92.6054 122.267 -20.5948 47.0385 -95.9946 39.9955 35.7572 ENERGY: 555800 2834.2983 12269.8750 6541.3189 244.3196 -120796.0584 1556.6617 0.0000 0.0000 32063.1703 -65286.4145 312.2264 -65064.9783 -65070.0094 310.4022 257.0320 264.7704 460572.2337 1.7117 2.0207 PRESSURE: 555850 128.424 -195.945 -16.4143 -195.945 74.4459 -42.112 -16.4143 -42.112 -197.763 GPRESSURE: 555850 177.845 -70.8782 3.48145 -157.635 36.4213 -74.1096 44.0561 -55.4248 -138.719 PRESSAVG: 555850 102.572 -24.0826 -126.777 -24.0826 33.2621 -67.1311 -126.777 -67.1311 71.6712 GPRESSAVG: 555850 104.392 -13.191 -124.799 -39.8183 22.0832 -62.0406 -114.016 -69.3146 79.7923 ENERGY: 555850 2880.7877 12418.4381 6570.5320 276.1155 -120571.5737 1289.5079 0.0000 0.0000 31869.8555 -65266.3370 310.3439 -65046.9523 -65045.1774 310.1936 1.7023 25.1822 460293.9961 69.1684 68.7560 PRESSURE: 555900 36.4767 94.8056 239.991 94.8056 10.2634 -77.2312 239.991 -77.2312 77.4095 GPRESSURE: 555900 -39.2326 53.6263 185.506 45.1978 74.6606 -130.868 290.668 -26.6768 158.453 PRESSAVG: 555900 -3.59566 3.64363 -73.8979 3.64363 2.66492 -53.7283 -73.8979 -53.7283 -42.7958 GPRESSAVG: 555900 0.231635 7.67273 -76.7703 12.9565 1.08816 -59.6285 -73.9073 -54.4664 -45.9396 ENERGY: 555900 2904.6609 12457.7676 6614.7653 269.8327 -120670.8612 1325.3911 0.0000 0.0000 31709.3367 -65389.1070 308.7808 -65167.4310 -65171.6924 309.9148 41.3832 64.6271 460284.9602 -14.5755 -14.8733 PRESSURE: 555950 -241.457 49.2455 -108.076 49.2455 -521.789 186.293 -108.076 186.293 -56.5831 GPRESSURE: 555950 -280.795 -13.7359 51.4762 60.5147 -505.549 193.922 -131.349 156.587 15.3057 PRESSAVG: 555950 31.8137 -47.3399 10.8713 -47.3399 99.8669 -72.8661 10.8713 -72.8661 61.4088 GPRESSAVG: 555950 28.7193 -66.3487 18.0597 -30.4885 102.752 -73.3018 10.1227 -72.8616 61.611 ENERGY: 555950 2949.8834 12344.5792 6585.0069 269.3428 -120778.1389 1393.0545 0.0000 0.0000 31838.1744 -65398.0976 310.0354 -65176.6249 -65182.0735 309.8616 -273.2767 -257.0128 460460.4720 64.3631 64.3609 PRESSURE: 556000 -268.417 145.808 -205.965 145.808 -142.581 -448.732 -205.965 -448.732 -71.0354 GPRESSURE: 556000 -182.943 26.5225 -156.826 115.805 -99.9001 -368.155 -216.921 -394.783 -69.9455 PRESSAVG: 556000 9.39151 69.463 -92.4506 69.463 1.58968 -34.8231 -92.4506 -34.8231 -25.2263 GPRESSAVG: 556000 9.71643 69.5831 -98.5039 68.1577 5.62955 -25.4914 -86.5409 -33.4793 -32.0519 TIMING: 556000 CPU: 1523.33, 0.0278546/step Wall: 1523.33, 0.0278546/step, 1.51653 hours remaining, 81648 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: 556000 2846.6269 12350.7658 6556.9621 270.4965 -121047.8672 1571.3633 0.0000 0.0000 31927.1013 -65524.5514 310.9013 -65306.5013 -65298.3765 309.0228 -160.6778 -117.5961 460199.7918 -4.7484 -5.5686 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 556000 WRITING COORDINATES TO DCD FILE AT STEP 556000 WRITING COORDINATES TO RESTART FILE AT STEP 556000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 556000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 556050 -103.83 184.619 -50.6244 184.619 -175.583 -32.5355 -50.6244 -32.5355 516.797 GPRESSURE: 556050 -11.5164 254.87 -23.2057 162.13 -193.572 -234.044 -111.819 142.706 523.521 PRESSAVG: 556050 13.9144 81.0693 -60.697 81.0693 -30.4893 -15.0276 -60.697 -15.0276 18.9189 GPRESSAVG: 556050 12.2999 96.3524 -58.9764 77.8664 -38.6566 -23.6127 -72.0814 -19.5992 18.3364 ENERGY: 556050 2864.8163 12436.4255 6535.1385 247.8373 -120907.9980 1545.1294 0.0000 0.0000 31837.6337 -65441.0173 310.0301 -65221.1207 -65216.3912 310.1862 79.1279 106.1444 459186.4898 0.7813 -2.6734 PRESSURE: 556100 -13.7525 -275.669 -169.955 -275.669 -169.357 21.0786 -169.955 21.0786 -106.671 GPRESSURE: 556100 -60.0436 -188.357 -100.876 -253.389 -119.503 -41.0262 -49.3596 127.737 -23.4738 PRESSAVG: 556100 -0.981008 29.7737 -44.1252 29.7737 -4.92496 44.1139 -44.1252 44.1139 43.3559 GPRESSAVG: 556100 3.55711 38.9387 -37.5149 20.3415 -10.7748 53.9807 -44.8038 34.6176 41.0426 ENERGY: 556100 2923.3847 12477.6964 6605.3125 275.9557 -121118.9525 1490.2910 0.0000 0.0000 31835.2773 -65511.0349 310.0072 -65290.8141 -65285.1840 310.2842 -96.5935 -67.6735 459061.7579 12.4833 11.2750 PRESSURE: 556150 429.512 -130.995 8.6081 -130.995 181.486 72.1716 8.6081 72.1716 262.635 GPRESSURE: 556150 280.762 -143.462 44.004 -214.118 349.024 -19.4279 -11.1662 48.9878 312.397 PRESSAVG: 556150 1.78698 15.475 13.2088 15.475 32.4805 59.125 13.2088 59.125 -5.45812 GPRESSAVG: 556150 -6.90272 15.6367 9.54455 21.9863 38.6583 50.8771 10.5138 64.5189 -0.159818 ENERGY: 556150 2880.9827 12416.7384 6591.5614 263.9793 -121059.2483 1509.2008 0.0000 0.0000 31770.4726 -65626.3131 309.3761 -65405.2257 -65406.4407 309.0067 291.2108 314.0610 459520.4991 9.6031 10.5319 PRESSURE: 556200 -196.452 377.237 -58.0648 377.237 -119.411 408.419 -58.0648 408.419 282.739 GPRESSURE: 556200 -199.275 208.603 -104.208 437.49 -115.441 345.213 -60.0616 462.753 325.936 PRESSAVG: 556200 -0.841 56.897 -110.992 56.897 20.5902 0.0697872 -110.992 0.0697872 70.8358 GPRESSAVG: 556200 4.83157 53.4333 -109.536 41.2518 21.3224 5.60699 -119.645 8.10626 66.7318 ENERGY: 556200 2908.4835 12350.4298 6603.2362 273.3987 -120754.0964 1371.0929 0.0000 0.0000 31745.0858 -65502.3694 309.1289 -65279.9075 -65285.7290 309.2751 -11.0415 3.7397 459825.3571 30.1950 30.9619 PRESSURE: 556250 223.158 -115.281 -117.589 -115.281 -117.197 56.9373 -117.589 56.9373 503.103 GPRESSURE: 556250 268.679 -101.044 9.72083 -17.7413 -116.699 8.36212 -171.103 91.6322 480.162 PRESSAVG: 556250 -74.0043 42.2794 -17.3509 42.2794 -4.173 57.1646 -17.3509 57.1646 19.7794 GPRESSAVG: 556250 -77.8588 47.541 -11.6944 49.5183 -6.57555 51.8773 -14.48 65.8462 24.4397 ENERGY: 556250 2861.7711 12414.4732 6568.8370 252.9390 -120753.7685 1354.3612 0.0000 0.0000 31863.3129 -65438.0739 310.2802 -65215.0741 -65226.9841 309.5583 203.0211 210.7141 460324.6341 -19.4660 -19.9982 PRESSURE: 556300 -212.622 357.295 83.6528 357.295 211.556 -109.551 83.6528 -109.551 -113.263 GPRESSURE: 556300 -133.989 179.517 -8.25493 356.873 219.445 -206.917 -62.7156 67.7071 -149.668 PRESSAVG: 556300 108.913 49.7985 -21.5989 49.7985 69.4125 30.1455 -21.5989 30.1455 -40.3634 GPRESSAVG: 556300 107.614 49.8077 -27.7374 42.9105 64.3161 49.2191 -20.479 18.2017 -43.511 ENERGY: 556300 2867.4682 12424.2850 6551.8118 259.5824 -120815.6552 1511.6275 0.0000 0.0000 31930.5140 -65270.3664 310.9346 -65048.0674 -65057.1947 309.4290 -38.1096 -21.4042 460145.4170 45.9875 42.8062 PRESSURE: 556350 442.19 -55.7834 -242.709 -55.7834 4.39587 -45.0677 -242.709 -45.0677 -93.244 GPRESSURE: 556350 485.285 66.3374 -213.341 -217.03 20.7093 73.643 -230.496 -99.7627 -76.2355 PRESSAVG: 556350 34.1717 24.8176 -48.8391 24.8176 -74.6698 16.4031 -48.8391 16.4031 -12.6577 GPRESSAVG: 556350 33.0056 21.8051 -44.0747 29.1078 -72.6767 10.9555 -50.7178 24.7472 -12.8853 ENERGY: 556350 2873.3833 12444.3824 6578.7741 261.4861 -120711.6068 1441.7945 0.0000 0.0000 31835.7830 -65276.0035 310.0121 -65055.2054 -65056.9028 310.7261 117.7808 143.2529 460311.8232 -17.7186 -17.5188 PRESSURE: 556400 32.5209 -133.236 242.054 -133.236 200.079 54.8848 242.054 54.8848 -284.865 GPRESSURE: 556400 55.1961 -145.16 313.853 -129.867 189.579 153.632 272.851 -44.414 -262.199 PRESSAVG: 556400 8.3778 -56.5432 -16.8669 -56.5432 42.4254 14.5433 -16.8669 14.5433 -49.6683 GPRESSAVG: 556400 6.86211 -56.2047 -25.6757 -60.4024 46.9568 9.44729 -11.6297 13.0863 -54.2641 ENERGY: 556400 2893.3221 12424.3379 6605.4971 272.6578 -120851.2740 1613.6773 0.0000 0.0000 31566.4585 -65475.3233 307.3894 -65252.3309 -65260.8512 309.8509 -17.4219 -5.8079 459949.8190 0.3783 -0.1484 PRESSURE: 556450 -433.482 401.168 -155.437 401.168 -376.208 43.8541 -155.437 43.8541 -693.097 GPRESSURE: 556450 -343.487 343.06 -201.778 313.67 -439.805 80.6338 27.16 -34.0768 -677.147 PRESSAVG: 556450 -27.5595 131.605 -137.484 131.605 -30.2698 -62.973 -137.484 -62.973 -64.8377 GPRESSAVG: 556450 -20.1518 120.193 -129.455 131.745 -39.986 -59.97 -130.423 -68.2734 -64.7702 ENERGY: 556450 2885.0428 12545.7521 6624.2723 240.8686 -120560.5407 1160.5797 0.0000 0.0000 31780.4764 -65323.5487 309.4735 -65106.8855 -65092.8344 309.3831 -500.9291 -486.8126 460678.0712 -40.8890 -41.6360 PRESSURE: 556500 -149.526 106.809 70.9253 106.809 239.964 -283.527 70.9253 -283.527 381.241 GPRESSURE: 556500 -134.753 152.758 17.1624 62.231 259.835 -304.739 -31.9333 -137.268 412.505 PRESSAVG: 556500 -11.6947 89.9924 16.2932 89.9924 -60.4438 38.6947 16.2932 38.6947 2.15058 GPRESSAVG: 556500 -21.8195 86.5464 0.679512 89.8189 -52.8303 29.1355 -0.0628538 43.9066 4.40918 TIMING: 556500 CPU: 1537.29, 0.0279088/step Wall: 1537.29, 0.0279088/step, 1.5156 hours remaining, 81484 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: 556500 2858.9499 12396.0243 6615.8763 270.2134 -120794.0878 1415.2849 0.0000 0.0000 32022.0212 -65215.7178 311.8256 -64999.4047 -64985.3036 310.4950 157.2264 179.1955 459095.3862 -23.3293 -23.4135 PRESSURE: 556550 434.408 -28.8109 223.329 -28.8109 -227.568 175.296 223.329 175.296 -401.052 GPRESSURE: 556550 403.063 62.7249 266.112 26.1119 -165.359 109.184 199.612 100.068 -388.467 PRESSAVG: 556550 32.2191 22.1507 -88.1174 22.1507 17.9973 -58.7008 -88.1174 -58.7008 83.2697 GPRESSAVG: 556550 29.9634 31.695 -82.0734 30.4566 21.0044 -53.4932 -86.8153 -75.2559 77.7492 ENERGY: 556550 2779.2658 12368.7116 6555.1623 279.1434 -120503.1277 1167.8803 0.0000 0.0000 31917.4705 -65435.4939 310.8076 -65216.1721 -65209.4206 310.3564 -64.7373 -50.2544 459374.6189 44.4954 42.9057 PRESSURE: 556600 73.1343 75.9424 -222.429 75.9424 19.1601 129.904 -222.429 129.904 -191.166 GPRESSURE: 556600 172.544 -26.4034 -219.411 -125.727 -20.1252 284.226 -138.786 156.821 -125.003 PRESSAVG: 556600 65.3082 104.593 -44.7106 104.593 -75.1577 -32.5122 -44.7106 -32.5122 -25.9154 GPRESSAVG: 556600 70.7872 107.648 -40.6155 92.2565 -82.678 -25.266 -35.6182 -24.6872 -20.3066 ENERGY: 556600 2868.5593 12408.6853 6612.5177 263.5608 -121011.9721 1451.1278 0.0000 0.0000 31860.6981 -65546.8232 310.2547 -65327.8173 -65322.1080 309.1175 -32.9571 9.1387 458996.4513 -11.9216 -10.7325 PRESSURE: 556650 487.666 23.6385 10.5354 23.6385 63.0488 63.0332 10.5354 63.0332 267.504 GPRESSURE: 556650 495.457 -7.89888 32.9954 112.761 159.658 40.0343 -61.1558 17.4561 235.95 PRESSAVG: 556650 -31.4641 -88.0123 -102.708 -88.0123 53.1097 72.8503 -102.708 72.8503 17.4609 GPRESSAVG: 556650 -28.423 -102.349 -108.241 -78.8587 57.4193 72.7945 -99.5664 62.6425 13.9431 ENERGY: 556650 2872.4467 12332.3662 6561.7548 277.7807 -120733.0095 1381.5165 0.0000 0.0000 31725.7410 -65581.4038 308.9405 -65368.1109 -65345.9966 309.8140 272.7395 297.0217 459982.3891 13.0355 14.3131 PRESSURE: 556700 -213.874 342.06 -99.2152 342.06 -184.168 -61.9421 -99.2152 -61.9421 -81.5235 GPRESSURE: 556700 -128.262 268.371 -120.719 336.204 -141.139 -25.4086 -228.468 -94.0336 -99.131 PRESSAVG: 556700 12.9562 86.5618 136.365 86.5618 70.5204 -60.0317 136.365 -60.0317 -46.723 GPRESSAVG: 556700 10.6886 91.7782 136.463 88.0721 66.2815 -69.9763 129.21 -61.0768 -45.8365 ENERGY: 556700 2851.5767 12499.8622 6588.5726 256.0481 -120544.2561 1327.8861 0.0000 0.0000 31456.8493 -65563.4610 306.3221 -65342.3133 -65353.0028 308.4138 -159.8552 -122.8439 459727.2055 12.2512 10.3779 PRESSURE: 556750 -80.8486 30.2378 62.5367 30.2378 380.56 117.935 62.5367 117.935 -156.534 GPRESSURE: 556750 -52.1141 -50.7659 77.4446 35.2161 423.388 158.881 143.587 -16.5632 -146.236 PRESSAVG: 556750 -90.4358 63.5281 -35.6287 63.5281 -39.4846 -39.3212 -35.6287 -39.3212 29.5027 GPRESSAVG: 556750 -85.5649 56.4128 -43.272 60.7897 -40.3672 -37.2931 -33.5491 -33.7021 29.5487 ENERGY: 556750 2831.4832 12251.6956 6537.1671 272.1504 -120808.4269 1467.6584 0.0000 0.0000 31871.7977 -65576.4745 310.3628 -65360.0205 -65347.9394 308.6102 47.7258 75.0126 460060.1943 -33.4726 -32.1278 PRESSURE: 556800 -253.507 -174.344 -103.499 -174.344 -114.442 -291.083 -103.499 -291.083 -243.708 GPRESSURE: 556800 -283.156 -65.479 47.4147 -171.035 -34.8289 -241.05 -214.036 -230.048 -193.517 PRESSAVG: 556800 45.1394 -50.2224 -17.8498 -50.2224 16.4134 -102.189 -17.8498 -102.189 -35.3727 GPRESSAVG: 556800 36.8808 -57.7511 -3.27738 -55.5597 13.1167 -106.803 -11.2737 -112.19 -27.6668 ENERGY: 556800 2830.9964 12451.9197 6554.5871 262.4028 -120733.1127 1249.4455 0.0000 0.0000 31626.4149 -65757.3461 307.9733 -65539.0167 -65536.2995 308.5237 -203.8857 -170.5006 460768.2413 8.7267 7.4436 PRESSURE: 556850 -541.003 -179.691 -83.4665 -179.691 -102.401 -202.118 -83.4665 -202.118 -58.177 GPRESSURE: 556850 -526.604 -210.634 -166.532 -170.249 -151.771 -190.157 -87.3572 -223.234 18.9516 PRESSAVG: 556850 -30.1974 -33.5464 -8.67754 -33.5464 -47.2718 27.4761 -8.67754 27.4761 -41.0581 GPRESSAVG: 556850 -29.239 -29.7854 -9.76398 -23.2628 -40.4781 27.7399 -4.65662 19.6537 -47.4102 ENERGY: 556850 2857.5252 12414.7306 6600.5999 265.5170 -120932.6024 1432.3471 0.0000 0.0000 31604.3292 -65757.5535 307.7582 -65537.1150 -65544.8081 308.1616 -233.8603 -219.8077 460489.2066 -39.5091 -39.0424 PRESSURE: 556900 -75.2297 -124.606 -185.494 -124.606 16.5152 -185.424 -185.494 -185.424 81.797 GPRESSURE: 556900 20.9551 -190.232 -128.22 -104.542 31.7117 -296.715 -178.365 -205.883 121.034 PRESSAVG: 556900 -72.2527 -81.1282 -78.4721 -81.1282 41.5581 32.9572 -78.4721 32.9572 -28.8757 GPRESSAVG: 556900 -67.2877 -72.5744 -81.3713 -90.8381 35.7578 32.7858 -81.1522 42.3793 -29.4485 ENERGY: 556900 2908.8830 12185.4664 6618.5616 272.2371 -120895.6001 1357.5124 0.0000 0.0000 31714.6922 -65838.2474 308.8329 -65621.1762 -65614.7042 307.9025 7.6941 57.9004 459097.7988 -19.8568 -20.3261 PRESSURE: 556950 -266.073 164.765 -44.1122 164.765 -84.4147 -248.516 -44.1122 -248.516 325.484 GPRESSURE: 556950 -240.076 151.71 141.878 -36.3166 46.7252 -269.985 -56.4386 -131.754 290.226 PRESSAVG: 556950 100.449 65.8807 -25.9459 65.8807 67.1451 -21.3272 -25.9459 -21.3272 -32.497 GPRESSAVG: 556950 95.3149 55.532 -17.3917 67.5103 65.259 -23.6442 -19.9906 -21.1532 -32.6954 ENERGY: 556950 2852.6682 12358.0504 6564.1014 252.7169 -120992.0597 1446.9689 0.0000 0.0000 31704.7832 -65812.7706 308.7364 -65593.0106 -65597.0382 308.7802 -8.3346 32.2918 459531.6566 45.0324 42.6262 WRITING COORDINATES TO DCD FILE AT STEP 557000 WRITING COORDINATES TO RESTART FILE AT STEP 557000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 557000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 557000 -172.021 -248.653 210.063 -248.653 -419.956 193.442 210.063 193.442 -467.108 GPRESSURE: 557000 -78.8244 -26.0247 134.661 -331.593 -468.435 153.095 129.147 316.203 -427.745 PRESSAVG: 557000 22.8221 -28.0284 95.7369 -28.0284 23.84 126.185 95.7369 126.185 68.2355 GPRESSAVG: 557000 24.657 -19.0932 100.174 -33.9244 19.6497 122.929 82.4364 136.455 66.128 TIMING: 557000 CPU: 1551.31, 0.0280536/step Wall: 1551.31, 0.0280536/step, 1.51957 hours remaining, 81619 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: 557000 2826.2241 12386.8853 6555.1051 263.6321 -120628.7543 1311.0087 0.0000 0.0000 31495.3088 -65790.5901 306.6966 -65573.7952 -65571.0606 307.6575 -353.0284 -325.0018 460613.6104 38.2992 36.8116 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 557000 PRESSURE: 557050 219.212 167.478 59.3902 167.478 98.2886 100.513 59.3902 100.513 301.368 GPRESSURE: 557050 102.699 177.111 57.9744 231.822 194.509 -2.95413 117.225 94.1135 379.871 PRESSAVG: 557050 -126.24 -21.2505 88.3889 -21.2505 47.6339 -23.4135 88.3889 -23.4135 -55.237 GPRESSAVG: 557050 -122.32 -22.4317 79.286 -16.6704 41.8104 -16.6305 101.294 -22.9021 -61.0526 ENERGY: 557050 2870.9764 12395.5741 6559.8601 234.8079 -120789.3588 1485.8899 0.0000 0.0000 31594.1713 -65648.0792 307.6593 -65428.8153 -65436.7798 307.8993 206.2895 225.6930 459368.1899 -44.6145 -47.1873 PRESSURE: 557100 26.4981 -163.621 -78.105 -163.621 -102.739 -425.309 -78.105 -425.309 -59.8408 GPRESSURE: 557100 135.536 -140.837 -4.2032 -256.975 -78.7612 -365.341 -132.904 -156.958 -103.366 PRESSAVG: 557100 26.2617 -32.744 -27.0838 -32.744 -57.3085 -81.9754 -27.0838 -81.9754 -30.7269 GPRESSAVG: 557100 17.6088 -39.2736 -22.4868 -25.1419 -53.5768 -85.9162 -27.8057 -90.3124 -21.7813 ENERGY: 557100 2907.1099 12364.7105 6609.7694 246.1004 -120705.4418 1318.0365 0.0000 0.0000 31678.3026 -65581.4124 308.4786 -65365.0125 -65356.1576 308.5488 -45.3607 -15.5305 459115.5116 -20.5912 -19.2498 PRESSURE: 557150 170.089 -162.182 -112.765 -162.182 201.333 27.291 -112.765 27.291 463.849 GPRESSURE: 557150 117.195 -116.849 -11.5543 -1.40981 294.448 19.7516 -196.979 77.7243 546.785 PRESSAVG: 557150 8.10342 -169.397 -143.807 -169.397 123.941 -149.154 -143.807 -149.154 109.098 GPRESSAVG: 557150 16.0568 -159.294 -136.931 -168.397 123.046 -146.504 -153.345 -129.171 105.408 ENERGY: 557150 2872.4988 12436.2970 6561.2677 260.0312 -120807.4591 1524.7526 0.0000 0.0000 31554.5091 -65598.1025 307.2731 -65377.4981 -65384.6921 309.1529 278.4237 319.4761 458775.3922 80.3806 81.5034 PRESSURE: 557200 307.107 21.8347 297.802 21.8347 214.273 -55.0009 297.802 -55.0009 242.464 GPRESSURE: 557200 368.854 -26.1016 243.443 136.7 155.318 -176.062 316.473 -112.461 303.124 PRESSAVG: 557200 -14.1288 -23.4297 141.524 -23.4297 5.04284 -130.987 141.524 -130.987 110.643 GPRESSAVG: 557200 -20.2852 -24.8783 133.01 -29.732 6.03722 -134.194 145.101 -144.98 117.825 ENERGY: 557200 2866.8368 12299.9387 6564.8167 262.4583 -120620.4804 1479.7105 0.0000 0.0000 31609.4505 -65537.2688 307.8081 -65320.4132 -65311.6487 308.5525 254.6143 275.7654 459115.3674 33.8524 34.5255 PRESSURE: 557250 -272.105 13.8196 48.0517 13.8196 204.704 -311.547 48.0517 -311.547 -503.964 GPRESSURE: 557250 -237.026 109.367 -110.794 -76.8871 268.474 -398.819 62.3614 -281.276 -485.064 PRESSAVG: 557250 43.3968 -80.9105 -35.7859 -80.9105 63.376 -98.3742 -35.7859 -98.3742 71.6923 GPRESSAVG: 557250 42.6203 -86.5267 -33.4652 -73.6726 61.6282 -100.875 -36.2093 -100.657 67.8266 ENERGY: 557250 2868.1641 12388.8228 6601.8700 249.2716 -120791.8220 1266.0615 0.0000 0.0000 31775.6144 -65642.0175 309.4262 -65421.5337 -65423.7857 309.4917 -190.4547 -151.2050 458644.7227 59.4883 57.3584 PRESSURE: 557300 -164.051 -165.081 -118.642 -165.081 -82.4134 -294.338 -118.642 -294.338 -596.105 GPRESSURE: 557300 -232.94 -83.8982 -175.805 -142.351 70.2504 -198.012 -53.2795 -160.432 -511.804 PRESSAVG: 557300 -46.4078 1.25902 16.7122 1.25902 20.0169 -23.4574 16.7122 -23.4574 41.1198 GPRESSAVG: 557300 -45.9064 1.71181 22.2503 -7.61691 21.8041 -14.8719 17.1818 -21.8085 36.8143 ENERGY: 557300 2906.1899 12372.9954 6644.1377 262.5526 -121125.5830 1511.0899 0.0000 0.0000 31655.2082 -65773.4093 308.2537 -65549.9070 -65566.7579 308.8146 -280.8564 -224.8311 459369.2918 4.9096 4.2373 PRESSURE: 557350 98.6831 -108.495 0.268626 -108.495 93.6962 -144.663 0.268626 -144.663 658.886 GPRESSURE: 557350 169.68 -178.13 -92.8518 -88.3665 160.347 -32.1597 -63.0208 -227.254 609.001 PRESSAVG: 557350 80.4532 -12.5551 90.8087 -12.5551 25.5721 -101.712 90.8087 -101.712 8.12498 GPRESSAVG: 557350 82.2513 -18.447 89.6189 -1.74428 19.0464 -93.0339 86.3754 -113.584 6.73981 ENERGY: 557350 2794.4623 12317.6919 6585.6241 251.0797 -121047.3554 1618.6949 0.0000 0.0000 31770.2702 -65709.5323 309.3741 -65490.0280 -65494.0795 309.0438 283.7551 313.0095 460285.9342 38.0501 36.0125 PRESSURE: 557400 54.5999 17.1317 -174.269 17.1317 182.865 -75.1032 -174.269 -75.1032 -292.376 GPRESSURE: 557400 -46.1578 45.5195 -171.206 51.2893 276.775 -124.31 -160.912 -129.016 -209.005 PRESSAVG: 557400 8.5977 29.0301 -29.3687 29.0301 -24.7126 -71.6997 -29.3687 -71.6997 27.2323 GPRESSAVG: 557400 4.48308 27.7414 -39.3458 19.9271 -23.1111 -81.971 -14.5571 -64.1665 23.7151 ENERGY: 557400 2862.6270 12341.0548 6596.6713 255.8422 -121167.7076 1781.6832 0.0000 0.0000 31700.9004 -65628.9288 308.6986 -65410.8200 -65406.1202 308.6349 -18.3036 7.2041 460037.2282 3.7058 1.6957 PRESSURE: 557450 54.2556 -36.2827 44.2759 -36.2827 57.6006 -244.076 44.2759 -244.076 -194.727 GPRESSURE: 557450 79.3963 -66.657 151.174 13.8758 66.3995 -179.321 138.171 -94.234 -157.203 PRESSAVG: 557450 12.6803 50.0292 14.5231 50.0292 53.4705 -29.7241 14.5231 -29.7241 -11.7239 GPRESSAVG: 557450 8.20685 59.6526 17.9079 53.6366 57.8326 -31.4108 6.30061 -25.2736 -3.2256 ENERGY: 557450 2854.0001 12458.4715 6548.2823 280.6115 -120978.4150 1514.6401 0.0000 0.0000 31686.9271 -65635.4824 308.5626 -65416.7448 -65417.0418 309.5387 -27.6236 -3.8022 461147.5313 18.1423 20.9379 PRESSURE: 557500 -301.118 12.7753 86.2263 12.7753 -313.088 2.7962 86.2263 2.7962 125.062 GPRESSURE: 557500 -197.677 71.9822 83.6776 53.6816 -186.839 158.979 195.031 -78.1962 -77.5625 PRESSAVG: 557500 -31.801 -68.3371 12.6949 -68.3371 -76.0992 -68.2223 12.6949 -68.2223 -68.0763 GPRESSAVG: 557500 -18.5211 -82.4977 13.9622 -64.8362 -80.8745 -58.5504 19.6931 -74.9797 -77.1358 TIMING: 557500 CPU: 1565.29, 0.0279491/step Wall: 1565.29, 0.0279491/step, 1.51003 hours remaining, 81495 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: 557500 2805.6598 12400.5895 6513.5842 267.1241 -120856.7464 1611.1204 0.0000 0.0000 31714.6359 -65544.0324 308.8324 -65324.5923 -65328.4492 309.7379 -163.0478 -154.0261 460205.7402 -58.6588 -58.8438 PRESSURE: 557550 -250.964 -16.5009 -56.1563 -16.5009 168.867 74.648 -56.1563 74.648 -106.679 GPRESSURE: 557550 -181.288 -20.2811 26.8331 29.4929 171.851 -38.7306 -221.551 125.148 -81.8308 PRESSAVG: 557550 35.4037 12.9699 20.8329 12.9699 -37.4578 -52.0422 20.8329 -52.0422 13.7569 GPRESSAVG: 557550 30.3163 37.6743 8.22756 12.0888 -27.7573 -65.1711 20.2026 -46.1436 12.4505 ENERGY: 557550 2836.1660 12373.1507 6566.9957 264.2290 -121132.1847 1511.1639 0.0000 0.0000 32135.6416 -65444.8377 312.9321 -65226.9129 -65222.2792 309.6504 -62.9255 -30.4228 460334.5684 3.9009 5.0032 PRESSURE: 557600 -124.251 385.004 -32.3472 385.004 -198.194 -198.885 -32.3472 -198.885 331.188 GPRESSURE: 557600 -36.5741 459.335 -35.2672 291.5 -143.369 -103.34 4.79385 -65.428 249.838 PRESSAVG: 557600 -104.53 58.7772 -111.63 58.7772 -53.2717 -97.3673 -111.63 -97.3673 -31.5402 GPRESSAVG: 557600 -96.2278 43.7652 -108.454 57.2237 -53.2182 -90.4696 -106.317 -110.137 -25.9745 ENERGY: 557600 2938.1679 12391.3978 6549.8249 279.4296 -121096.4905 1475.0733 0.0000 0.0000 31889.9514 -65572.6456 310.5396 -65350.4989 -65360.5186 309.9182 2.9144 23.2985 460715.4632 -63.1138 -58.4735 PRESSURE: 557650 -318.172 -277.691 -203.383 -277.691 208.207 -294.268 -203.383 -294.268 -128.188 GPRESSURE: 557650 -228.02 -131.918 -178.707 -212.904 98.2206 -325.004 -230.777 -240.216 -65.4482 PRESSAVG: 557650 13.704 -29.8144 -13.3413 -29.8144 12.0531 -83.6474 -13.3413 -83.6474 -10.3719 GPRESSAVG: 557650 5.39279 -25.0878 -3.34384 -24.6279 16.8058 -77.792 -24.6548 -74.0762 -15.3871 ENERGY: 557650 2865.7155 12494.0860 6559.5315 255.3677 -121035.4007 1583.8833 0.0000 0.0000 31890.4451 -65386.3715 310.5444 -65163.4178 -65176.1556 310.1106 -79.3844 -65.0824 460547.4723 5.1284 2.2705 PRESSURE: 557700 -246.835 158.491 54.1615 158.491 -243.726 -91.344 54.1615 -91.344 18.6034 GPRESSURE: 557700 -177.223 149.411 -25.2032 -41.1084 -215.507 13.8935 109.835 -119.597 -29.1284 PRESSAVG: 557700 64.0053 -12.7599 -129.001 -12.7599 -53.3408 -76.2805 -129.001 -76.2805 53.8253 GPRESSAVG: 557700 64.6973 -20.2661 -133.907 -26.6033 -56.6047 -74.7896 -116.537 -69.8276 60.6685 ENERGY: 557700 2901.3822 12426.3074 6580.6506 282.9055 -120866.0174 1365.0746 0.0000 0.0000 32006.2186 -65303.4784 311.6718 -65081.7454 -65086.8328 311.2204 -157.3190 -140.6195 460069.4441 21.4966 22.9204 PRESSURE: 557750 -40.6436 -30.97 188.35 -30.97 -227.44 109.04 188.35 109.04 -262.011 GPRESSURE: 557750 15.6073 17.4504 269.36 -19.2368 -224.91 66.1588 -3.49392 76.8138 -241.192 PRESSAVG: 557750 -10.0961 0.257153 -72.8984 0.257153 -57.7322 27.066 -72.8984 27.066 58.2038 GPRESSAVG: 557750 -11.651 1.35824 -68.0136 -1.35337 -55.4921 15.9551 -80.5609 16.633 52.6786 ENERGY: 557750 2907.4540 12567.8950 6526.1526 273.1497 -121098.3549 1620.3281 0.0000 0.0000 31856.3082 -65347.0674 310.2120 -65122.6254 -65135.5648 311.3510 -176.6979 -150.1649 460122.8697 -3.2082 -4.8215 PRESSURE: 557800 265.307 91.0031 152.329 91.0031 46.6716 -64.9988 152.329 -64.9988 -361.285 GPRESSURE: 557800 269.152 112.375 136.185 105.436 -5.36197 14.9498 241.837 -83.7911 -228.276 PRESSAVG: 557800 -0.668959 -104.218 67.5357 -104.218 -0.887525 -16.0536 67.5357 -16.0536 -25.0906 GPRESSAVG: 557800 1.99085 -108.399 76.483 -103.542 -6.53276 -9.29714 60.7656 -8.04476 -23.2581 ENERGY: 557800 2812.8761 12640.2104 6526.3645 271.6736 -121195.8614 1711.7314 0.0000 0.0000 31776.8487 -65456.1568 309.4382 -65237.0471 -65227.3174 310.1944 -16.4353 11.8378 460180.6259 -8.8824 -9.2667 PRESSURE: 557850 139.72 -107.772 -187.535 -107.772 14.9223 240.917 -187.535 240.917 198.738 GPRESSURE: 557850 204.892 -1.66763 -173.873 -73.3963 122.524 335.541 -61.4199 307.455 51.9316 PRESSAVG: 557850 -19.5594 -7.87783 -51.4778 -7.87783 62.3848 165.42 -51.4778 165.42 6.83793 GPRESSAVG: 557850 -17.5807 -3.50658 -66.2048 -10.7916 67.7573 162.925 -35.8267 166.831 -1.94635 ENERGY: 557850 2785.2769 12363.1275 6548.5588 257.9896 -120926.7220 1692.5779 0.0000 0.0000 31759.4247 -65519.7666 309.2685 -65303.9090 -65283.7027 309.3455 117.7934 126.4490 460498.8752 16.5544 16.0768 PRESSURE: 557900 -1.64115 38.3702 418.478 38.3702 -517.788 -51.1409 418.478 -51.1409 194.088 GPRESSURE: 557900 78.966 42.7792 304.602 66.8583 -531.743 -115.374 480.752 -122.527 184.782 PRESSAVG: 557900 -41.6111 -27.4355 -78.4602 -27.4355 -91.4338 -74.746 -78.4602 -74.746 -4.8979 GPRESSAVG: 557900 -34.7902 -29.0921 -72.3924 -21.5181 -87.2426 -65.1398 -87.5978 -73.054 -12.8323 ENERGY: 557900 2858.4818 12529.1043 6520.1948 252.5958 -120592.1053 1311.3656 0.0000 0.0000 31578.2372 -65542.1257 307.5041 -65320.8215 -65323.8272 308.8475 -108.4471 -89.3316 459981.8504 -45.9810 -44.9550 PRESSURE: 557950 246.208 -165.769 146.923 -165.769 380.453 332.651 146.923 332.651 -209.147 GPRESSURE: 557950 279.492 -70.7545 -36.6818 -242.043 363.902 276.682 67.955 364.155 -104.653 PRESSAVG: 557950 -46.6831 -156.49 40.6821 -156.49 -16.3324 -117.59 40.6821 -117.59 -27.9096 GPRESSAVG: 557950 -41.5372 -144.334 36.2675 -151.661 -27.3283 -128.329 41.9885 -124.432 -26.0083 ENERGY: 557950 2858.7517 12426.8443 6506.4425 256.9206 -121191.5124 1774.6215 0.0000 0.0000 31802.1316 -65565.8002 309.6844 -65347.0188 -65341.4303 309.3830 139.1710 179.5803 459182.9123 -30.3084 -31.6246 WRITING COORDINATES TO DCD FILE AT STEP 558000 WRITING COORDINATES TO RESTART FILE AT STEP 558000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 558000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 558000 250.705 326.972 -55.0956 326.972 340.399 37.9995 -55.0956 37.9995 -133.221 GPRESSURE: 558000 84.4422 184.438 -83.367 475.993 463.569 -34.7049 -91.7304 11.9376 -70.8536 PRESSAVG: 558000 50.3498 -18.0969 -109.302 -18.0969 -25.5812 71.8395 -109.302 71.8395 53.2874 GPRESSAVG: 558000 40.938 -28.4429 -116.317 -9.96603 -28.6255 81.2931 -103.097 82.3127 61.6051 TIMING: 558000 CPU: 1579.3, 0.028018/step Wall: 1579.3, 0.028018/step, 1.50986 hours remaining, 81628 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: 558000 2877.1163 12246.6770 6542.6205 269.4438 -121197.5928 1675.0147 0.0000 0.0000 31951.0141 -65635.7064 311.1342 -65417.0663 -65409.2349 309.3437 152.6276 159.0526 459659.6310 26.0187 24.6392 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 558000 PRESSURE: 558050 -320.551 -117.634 -157.004 -117.634 -11.2315 -152.018 -157.004 -152.018 223.594 GPRESSURE: 558050 -243.01 -148.863 -288.943 -194.923 76.3102 -153.758 75.8258 -125.855 184.099 PRESSAVG: 558050 -14.1621 57.6502 -16.2188 57.6502 -60.3683 -61.8008 -16.2188 -61.8008 -68.4005 GPRESSAVG: 558050 -23.3586 67.8136 -21.2025 48.3131 -49.7601 -64.734 -2.39607 -71.4503 -71.899 ENERGY: 558050 2821.0293 12375.1043 6506.8527 268.1049 -120963.0630 1483.8756 0.0000 0.0000 31825.0428 -65683.0533 309.9075 -65460.2928 -65469.3097 309.9704 -36.0628 5.7998 459512.3983 -47.6436 -48.3392 PRESSURE: 558100 4.89345 155.064 16.9164 155.064 80.3769 -187.313 16.9164 -187.313 113.186 GPRESSURE: 558100 37.0026 130.005 -44.3106 144.656 103.741 -234.298 85.0504 -69.7193 98.8067 PRESSAVG: 558100 62.7088 130.784 -7.34701 130.784 -8.7851 -23.2062 -7.34701 -23.2062 -21.8226 GPRESSAVG: 558100 74.4289 123.442 7.04333 135.838 -18.3754 -31.2 -12.3057 -16.5938 -22.9645 ENERGY: 558100 2804.6292 12434.4418 6543.0551 256.7481 -120694.0569 1440.5526 0.0000 0.0000 31541.9294 -65672.7007 307.1506 -65455.4355 -65443.8456 308.9851 66.1522 79.8501 458720.3744 10.7004 11.0297 PRESSURE: 558150 -579.305 364.292 51.8314 364.292 102.827 147.358 51.8314 147.358 -64.4352 GPRESSURE: 558150 -504.514 362.837 -1.54414 258.921 98.4533 130.65 -24.1856 99.4981 -39.5494 PRESSAVG: 558150 7.43688 54.6746 53.8951 54.6746 116.171 -22.7909 53.8951 -22.7909 -86.212 GPRESSAVG: 558150 6.76231 51.4181 53.2294 44.7055 113.472 -22.6539 44.1689 -29.4735 -82.928 ENERGY: 558150 2812.3712 12436.2625 6542.1634 272.8419 -120767.9242 1412.9906 0.0000 0.0000 31475.5274 -65815.7672 306.5040 -65593.2605 -65600.2679 307.8891 -180.3045 -148.5366 460150.7305 12.4651 12.4353 PRESSURE: 558200 -14.9204 -33.4883 -182.528 -33.4883 -224.146 4.50086 -182.528 4.50086 -263.837 GPRESSURE: 558200 106.65 59.7056 -125.947 34.187 -257.766 24.3183 -233.305 -109.109 -275.291 PRESSAVG: 558200 -99.5693 7.78705 -16.4953 7.78705 -60.4946 13.7703 -16.4953 13.7703 7.50379 GPRESSAVG: 558200 -103.149 19.5959 -11.3031 4.46247 -54.5125 8.76438 -9.11614 6.90621 5.22324 ENERGY: 558200 2878.1686 12481.6926 6542.8287 257.9394 -121060.1052 1476.5539 0.0000 0.0000 31588.0319 -65834.8900 307.5995 -65613.2707 -65619.7738 308.5462 -167.6344 -142.1358 458896.0850 -50.8534 -50.8128 PRESSURE: 558250 -116.725 171.259 229.455 171.259 -283.413 21.927 229.455 21.927 -402.202 GPRESSURE: 558250 -87.5934 84.1256 176.372 125.408 -185.53 20.5351 224.728 -13.5995 -369.597 PRESSAVG: 558250 107.895 154.327 -78.3106 154.327 107.843 -32.9124 -78.3106 -32.9124 37.9247 GPRESSAVG: 558250 113.53 148.219 -86.1307 161.351 105.774 -35.6511 -74.59 -32.539 34.0372 ENERGY: 558250 2944.8061 12395.9441 6496.4633 240.9523 -120839.6925 1280.9986 0.0000 0.0000 31736.2084 -65744.3198 309.0424 -65524.9642 -65524.7621 309.1279 -267.4465 -214.2402 458899.3813 84.5540 84.4469 PRESSURE: 558300 654.847 134.309 -6.97816 134.309 473.338 222.277 -6.97816 222.277 8.34931 GPRESSURE: 558300 812.762 120.185 -64.3362 75.6063 390.771 98.4412 -90.8071 123.504 77.6498 PRESSAVG: 558300 23.5516 -24.5196 50.3647 -24.5196 6.48304 52.5038 50.3647 52.5038 -71.2603 GPRESSAVG: 558300 24.185 -27.9595 47.8808 -32.7977 1.25872 52.2348 50.4217 59.8586 -68.7827 ENERGY: 558300 2895.2511 12297.6085 6482.3309 253.7047 -120736.2549 1374.2343 0.0000 0.0000 31777.3641 -65655.7612 309.4432 -65438.2139 -65430.5215 308.2065 378.8450 427.0610 457997.8788 -13.7419 -14.4463 PRESSURE: 558350 -106.077 -359.957 -32.6353 -359.957 -230.675 -168.199 -32.6353 -168.199 -93.8357 GPRESSURE: 558350 -138.424 -305.222 -0.345828 -191.425 -156.917 -216.997 -200.835 -135.406 -104.82 PRESSAVG: 558350 -53.2356 -54.2371 40.0049 -54.2371 -63.986 -36.4628 40.0049 -36.4628 -21.9693 GPRESSAVG: 558350 -49.9899 -56.9544 44.7589 -38.5595 -64.428 -39.8932 31.0391 -42.6877 -22.6827 ENERGY: 558350 2924.8442 12422.5467 6531.0972 248.3707 -121041.6790 1417.3862 0.0000 0.0000 31759.8676 -65737.5665 309.2728 -65514.6254 -65524.4245 308.5606 -143.5292 -133.3871 458420.5827 -46.3969 -45.7002 LDB: TIME 1596.74 LOAD: AVG 2.57434 MAX 2.72557 PROXIES: TOTAL 426 MAXPE 7 MAXPATCH 8 None 0.65363 LDB: TIME 1596.74 LOAD: AVG 2.57434 MAX 2.62459 PROXIES: TOTAL 446 MAXPE 9 MAXPATCH 9 Refine 0.65363 PRESSURE: 558400 -248.04 -327.161 -27.2288 -327.161 266.189 482.354 -27.2288 482.354 67.5521 GPRESSURE: 558400 -180.899 -364.432 -186.713 -153.374 270.471 466.261 -49.0174 343.006 106.38 PRESSAVG: 558400 -68.4239 -189.32 -9.2171 -189.32 36.0747 21.5825 -9.2171 21.5825 19.8982 GPRESSAVG: 558400 -68.4603 -179.341 -3.92463 -196.879 40.0468 22.0545 -13.1373 17.4797 19.3206 ENERGY: 558400 2890.2767 12457.6845 6541.9549 237.9009 -120744.4908 1259.5044 0.0000 0.0000 31648.4242 -65708.7452 308.1876 -65487.7346 -65490.2891 309.1715 28.5671 65.3174 458961.0537 -4.1503 -3.0310 PRESSURE: 558450 -413.018 -100.034 -30.3668 -100.034 12.0673 -56.1772 -30.3668 -56.1772 219.393 GPRESSURE: 558450 -361.806 -128.459 33.2198 -160.634 13.4929 -89.3871 -120.872 -151.331 221.822 PRESSAVG: 558450 3.64693 -36.1939 -17.5329 -36.1939 64.7772 -141.337 -17.5329 -141.337 4.75261 GPRESSAVG: 558450 2.79218 -46.911 -18.522 -25.2036 66.296 -137.631 -9.6067 -142.723 6.80708 ENERGY: 558450 2877.6035 12281.6327 6551.4444 268.8507 -120919.9705 1413.1887 0.0000 0.0000 31782.4670 -65744.7835 309.4929 -65522.9928 -65528.7704 309.5678 -60.5192 -42.1634 458804.2498 24.3923 25.2984 PRESSURE: 558500 256.645 -250.914 -284.123 -250.914 364.334 71.8075 -284.123 71.8075 528.603 GPRESSURE: 558500 362.728 -195.728 -381.181 -123.07 375.194 -14.8105 -321.871 114.671 483.433 PRESSAVG: 558500 -16.2335 -130.114 -131.1 -130.114 51.8887 -58.5061 -131.1 -58.5061 -51.7963 GPRESSAVG: 558500 -15.3989 -125.128 -147.668 -144.227 53.1835 -52.1572 -132.896 -51.7189 -53.8152 TIMING: 558500 CPU: 1593.4, 0.0282066/step Wall: 1593.4, 0.0282066/step, 1.51611 hours remaining, 81517 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: 558500 2839.5552 12406.2070 6555.2859 261.3961 -120970.9584 1668.4189 0.0000 0.0000 31435.8813 -65804.2140 306.1179 -65574.1481 -65613.2043 308.5297 383.1939 407.1182 459048.8061 -5.3804 -5.3435 PRESSURE: 558550 -331.036 -253.558 196.897 -253.558 -194.859 372.6 196.897 372.6 -0.507242 GPRESSURE: 558550 -387.217 -245.823 135.823 -289.612 -114.784 434.539 196.179 377.049 73.0837 PRESSAVG: 558550 18.6698 -94.8621 17.1493 -94.8621 -30.2056 29.6813 17.1493 29.6813 2.75093 GPRESSAVG: 558550 17.3688 -101.685 31.6282 -86.2943 -29.685 19.0542 18.9697 27.7509 6.92512 ENERGY: 558550 2913.0740 12299.4746 6529.9854 238.0919 -120896.7854 1475.2811 0.0000 0.0000 31777.1297 -65663.7487 309.4409 -65444.1772 -65446.5226 308.9608 -175.4675 -142.9724 459699.0682 -2.9283 -1.7970 PRESSURE: 558600 -42.2048 -229.587 -66.0073 -229.587 64.2752 12.2944 -66.0073 12.2944 -295.197 GPRESSURE: 558600 -48.8012 -156.178 -71.891 -325.962 115.592 -65.753 -130.36 128.596 -309.575 PRESSAVG: 558600 -95.1735 -76.0866 -64.695 -76.0866 90.138 5.21426 -64.695 5.21426 74.9089 GPRESSAVG: 558600 -99.8989 -72.4329 -70.6826 -82.1355 90.2543 14.0668 -69.9295 -4.0096 78.5784 ENERGY: 558600 2901.2853 12489.0266 6576.0510 274.2197 -120749.6493 1287.7911 0.0000 0.0000 31727.5965 -65493.6792 308.9586 -65268.8650 -65288.8087 309.7550 -91.0422 -80.9283 459804.0914 23.2911 22.9780 PRESSURE: 558650 34.3358 -135.322 52.2443 -135.322 156.953 98.3029 52.2443 98.3029 -127.85 GPRESSURE: 558650 95.5075 -79.3227 -57.9603 -88.4134 133.228 133.905 99.2788 68.8033 -81.183 PRESSAVG: 558650 44.1937 -15.5145 42.2207 -15.5145 -37.8158 62.6976 42.2207 62.6976 -65.8367 GPRESSAVG: 558650 49.2595 -24.8027 41.0804 -1.88918 -31.084 48.9263 43.394 62.7494 -69.5817 ENERGY: 558650 2884.8603 12463.3898 6531.6058 256.5203 -121018.4413 1494.2277 0.0000 0.0000 31870.2772 -65517.5603 310.3480 -65295.9798 -65299.4015 309.5385 21.1462 49.1840 458979.4558 -19.8196 -17.1354 PRESSURE: 558700 -34.1011 307.912 -103.046 307.912 -60.3814 68.2347 -103.046 68.2347 -423.154 GPRESSURE: 558700 -76.5694 378.782 -156.092 144.286 -23.8482 44.5807 -42.6193 -1.12864 -334.324 PRESSAVG: 558700 22.1629 -52.4177 99.0686 -52.4177 43.032 14.5065 99.0686 14.5065 -45.689 GPRESSAVG: 558700 23.9551 -44.8745 89.427 -61.2448 48.4353 25.6647 104.98 16.4002 -50.5867 ENERGY: 558700 2849.1244 12452.2919 6494.0142 277.2805 -120550.9912 1279.9547 0.0000 0.0000 31718.0383 -65480.2873 308.8655 -65258.8796 -65261.2542 310.6965 -172.5455 -144.9137 459641.9795 6.5020 7.2679 PRESSURE: 558750 -162.504 237.066 -317.415 237.066 -308.596 -197.188 -317.415 -197.188 233.338 GPRESSURE: 558750 -35.9619 295.38 -254.475 260.235 -158.439 -159.842 -247.916 -151.78 65.05 PRESSAVG: 558750 -28.0642 42.2642 14.5366 42.2642 12.3194 -35.2554 14.5366 -35.2554 -67.1006 GPRESSAVG: 558750 -17.9153 44.1706 23.2407 40.5133 2.88522 -32.8269 9.56437 -54.5141 -59.5901 ENERGY: 558750 2906.2420 12352.7266 6522.0992 264.4204 -120729.7051 1453.3975 0.0000 0.0000 31819.6355 -65411.1839 309.8548 -65193.1234 -65183.7329 309.3168 -79.2540 -43.1169 459045.5369 -27.6151 -24.8734 PRESSURE: 558800 -208.488 185.267 -98.2648 185.267 332.531 92.6114 -98.2648 92.6114 189.261 GPRESSURE: 558800 -180.318 162.131 -144.997 109.525 322.754 22.1892 -225.879 -17.2041 241.099 PRESSAVG: 558800 21.1811 45.1664 -49.0723 45.1664 -24.9041 -28.4379 -49.0723 -28.4379 -86.2866 GPRESSAVG: 558800 24.3578 43.0876 -53.1719 43.0867 -24.1522 -41.5425 -50.8209 -19.8635 -85.6303 ENERGY: 558800 2920.3167 12327.2398 6551.4518 246.4758 -120606.2799 1276.1956 0.0000 0.0000 31714.7047 -65569.8957 308.8330 -65352.3387 -65339.4850 309.9790 104.4346 127.8447 459173.9895 -30.0032 -28.4749 PRESSURE: 558850 129.272 1.42603 -16.6907 1.42603 -233.996 54.4327 -16.6907 54.4327 141.471 GPRESSURE: 558850 123.489 97.3775 14.1825 32.2971 -151.005 27.2384 61.0958 28.3059 133.853 PRESSAVG: 558850 52.4711 32.4381 -75.1663 32.4381 -3.2288 101.233 -75.1663 101.233 33.0121 GPRESSAVG: 558850 54.2518 30.7215 -79.3835 38.9981 -10.5361 108.586 -73.362 97.4893 37.4461 ENERGY: 558850 2853.1754 12439.3472 6531.7331 252.6798 -120728.6884 1417.7105 0.0000 0.0000 31757.8657 -65476.1768 309.2533 -65253.7098 -65261.3376 310.4730 12.2490 35.4456 459159.4746 27.4181 27.0539 PRESSURE: 558900 428.393 59.2382 -71.5244 59.2382 -437.382 121.631 -71.5244 121.631 195.996 GPRESSURE: 558900 356.44 -52.7731 95.2728 97.7239 -285.534 85.4506 -192.777 145.564 141.564 PRESSAVG: 558900 104.981 38.7616 -43.4761 38.7616 16.3313 34.9115 -43.4761 34.9115 29.3268 GPRESSAVG: 558900 104.386 47.8285 -37.6389 42.4595 28.2249 38.0749 -44.9405 29.5772 23.4537 ENERGY: 558900 2891.1777 12261.0488 6526.4135 265.9636 -120716.2165 1360.4933 0.0000 0.0000 31921.5815 -65489.5381 310.8476 -65268.1130 -65269.5988 309.5445 62.3358 70.8232 458814.8578 50.2130 52.0215 PRESSURE: 558950 106.374 -142.431 92.8781 -142.431 -302.097 -176.501 92.8781 -176.501 95.4476 GPRESSURE: 558950 71.5154 -165.739 38.1907 -267.661 -220.059 -16.752 85.8965 -203.317 152.952 PRESSAVG: 558950 -96.3589 -77.1196 -102.156 -77.1196 -32.3728 -56.4326 -102.156 -56.4326 105.86 GPRESSAVG: 558950 -90.7652 -87.8007 -112.135 -84.8285 -33.5398 -50.2143 -97.5827 -40.1108 97.4433 ENERGY: 558950 2863.4763 12426.3444 6502.0059 257.1647 -120692.2435 1190.6112 0.0000 0.0000 31996.7325 -65455.9085 311.5794 -65233.9689 -65239.8191 309.2657 -33.4252 1.4694 458797.9575 -7.6238 -8.9539 WRITING COORDINATES TO DCD FILE AT STEP 559000 WRITING COORDINATES TO RESTART FILE AT STEP 559000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 559000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 559000 406.29 -3.15024 -229.861 -3.15024 -48.3353 405.53 -229.861 405.53 -146.08 GPRESSURE: 559000 376.371 42.4902 -268.601 65.5418 -28.9361 286.734 -164.689 365.156 -30.6453 PRESSAVG: 559000 1.93144 28.1534 3.85719 28.1534 17.6162 -119.703 3.85719 -119.703 -16.9098 GPRESSAVG: 559000 -1.93136 24.6699 5.67865 24.4708 17.2373 -122.915 7.18487 -126.691 -11.3895 TIMING: 559000 CPU: 1607.3, 0.0278033/step Wall: 1607.3, 0.0278033/step, 1.49057 hours remaining, 81618 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: 559000 2867.0299 12605.9927 6500.4544 264.8264 -120940.9065 1357.6258 0.0000 0.0000 31816.6850 -65528.2923 309.8261 -65305.9933 -65310.2323 308.9937 70.6247 105.5965 458796.6901 0.8793 1.3055 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 559000 PRESSURE: 559050 -622.962 51.7243 -65.4742 51.7243 -181.725 -110.745 -65.4742 -110.745 127.329 GPRESSURE: 559050 -556.371 41.1355 -42.6316 19.6773 -299.594 -136.337 6.65391 -136.2 195.399 PRESSAVG: 559050 -46.1806 3.25223 104.017 3.25223 8.83859 34.2355 104.017 34.2355 11.3734 GPRESSAVG: 559050 -39.769 1.94139 102.7 -11.2094 1.74581 33.4124 109.938 31.2612 9.30659 ENERGY: 559050 2914.3199 12444.6907 6585.5766 273.5882 -120866.2014 1406.0540 0.0000 0.0000 31745.9955 -65495.9765 309.1378 -65274.0585 -65276.1536 309.9872 -225.7856 -220.1888 459435.7193 -8.6562 -9.5722 PRESSURE: 559100 101.242 -107.235 43.5208 -107.235 407.873 35.8902 43.5208 35.8902 425.284 GPRESSURE: 559100 146.083 -97.9769 74.3643 60.9073 454.348 -76.6864 47.6766 172.11 416.197 PRESSAVG: 559100 -1.97971 -83.8919 50.6967 -83.8919 -73.9341 -105.032 50.6967 -105.032 5.3262 GPRESSAVG: 559100 -0.768569 -81.6023 51.5886 -70.8304 -69.7739 -119.866 46.5954 -91.6097 3.13518 ENERGY: 559100 2864.8251 12390.6886 6525.9561 261.0730 -121000.3750 1532.3032 0.0000 0.0000 31872.1457 -65553.3832 310.3662 -65330.3229 -65333.5921 309.8949 311.4663 338.8761 457732.9138 -23.5292 -22.4691 PRESSURE: 559150 299.426 215.457 -288.436 215.457 -157.725 -242.426 -288.436 -242.426 374.669 GPRESSURE: 559150 281.461 12.5984 -262.84 161.093 -36.3825 -369.101 -397.191 -94.2623 318.163 PRESSAVG: 559150 41.1541 -48.6326 -18.2958 -48.6326 69.6714 -60.4364 -18.2958 -60.4364 35.1833 GPRESSAVG: 559150 30.723 -48.245 -17.4046 -57.2969 71.4293 -43.5717 -20.4852 -58.6378 37.7185 ENERGY: 559150 2864.7723 12457.0326 6485.8281 271.7606 -120920.9416 1312.1387 0.0000 0.0000 31962.8082 -65566.6011 311.2490 -65349.3050 -65328.3511 309.6938 172.1234 187.7474 458769.9792 48.6696 46.6236 PRESSURE: 559200 -157.914 -116.152 -0.462017 -116.152 204.526 -200.453 -0.462017 -200.453 -337.933 GPRESSURE: 559200 -40.9498 -45.6679 -24.0906 -27.4877 110.419 -334.209 26.6569 -152.451 -248.048 PRESSAVG: 559200 -8.91948 -84.9058 23.2095 -84.9058 -37.3956 -215.907 23.2095 -215.907 3.14263 GPRESSAVG: 559200 1.13407 -87.7261 19.1675 -83.2559 -42.0509 -228.911 19.9844 -218.973 -1.87318 ENERGY: 559200 2849.8652 12558.0092 6540.8637 260.3147 -120857.1659 1347.9679 0.0000 0.0000 31817.8179 -65482.3273 309.8371 -65257.0091 -65270.8729 310.3852 -97.1071 -59.5261 458293.0953 -14.3908 -14.2633 PRESSURE: 559250 146.971 -109.275 -43.4665 -109.275 203.307 -311.949 -43.4665 -311.949 194.913 GPRESSURE: 559250 16.9284 -96.2292 -106.265 -39.9561 326.593 -190.516 -157.216 -251.623 261.608 PRESSAVG: 559250 4.0282 -8.85229 -26.5837 -8.85229 -20.0806 -69.0295 -26.5837 -69.0295 3.85593 GPRESSAVG: 559250 -10.315 -9.56888 -17.7415 4.1358 -8.09846 -62.6525 -28.2859 -57.9385 3.27437 ENERGY: 559250 2879.1645 12412.5509 6543.3484 268.6776 -120826.1723 1366.0556 0.0000 0.0000 32059.9437 -65296.4316 312.1949 -65079.2599 -65061.3109 310.7244 181.7304 201.7098 459252.9910 -4.0655 -5.0464 PRESSURE: 559300 -259.993 -122.939 -440.782 -122.939 -217.574 187.655 -440.782 187.655 235.366 GPRESSURE: 559300 -74.8093 -234.587 -415.849 -183.974 -184.818 180.405 -452.36 165.792 116.318 PRESSAVG: 559300 60.419 -66.97 63.2656 -66.97 71.4426 14.97 63.2656 14.97 110.185 GPRESSAVG: 559300 70.1739 -66.219 62.9189 -90.3607 63.2375 18.0322 60.323 8.67957 102.803 ENERGY: 559300 2874.2369 12236.3174 6508.2754 270.7603 -120845.1876 1534.7374 0.0000 0.0000 32150.6494 -65270.2108 313.0782 -65049.7368 -65042.7371 311.3365 -80.7338 -47.7697 459488.1251 80.6824 78.7380 PRESSURE: 559350 -2.56173 -175.096 150.883 -175.096 -125.216 8.83094 150.883 8.83094 426.372 GPRESSURE: 559350 -36.2973 -105.224 159.841 -90.0056 -77.185 -65.8079 175.394 123.657 516.106 PRESSAVG: 559350 17.503 -19.0075 -36.9205 -19.0075 46.3127 -48.0319 -36.9205 -48.0319 -24.75 GPRESSAVG: 559350 15.3033 -12.5974 -25.8825 -17.6577 47.1118 -46.7282 -36.698 -55.8698 -26.1778 ENERGY: 559350 2843.3107 12509.9006 6571.3800 269.1104 -120672.1560 1321.0944 0.0000 0.0000 31793.0730 -65364.2868 309.5962 -65140.9233 -65142.7294 310.7659 99.5313 134.2078 459216.6385 13.0219 12.0791 PRESSURE: 559400 -72.089 195.231 209.297 195.231 197.391 -67.7823 209.297 -67.7823 144.105 GPRESSURE: 559400 -78.8787 248.058 167.307 -26.3589 231.184 -82.3321 140.118 29.0457 167.291 PRESSAVG: 559400 -27.0479 -31.8672 -11.7311 -31.8672 -14.7287 5.27435 -11.7311 5.27435 21.0095 GPRESSAVG: 559400 -27.8681 -24.5534 -26.3368 -25.8933 -20.2224 -1.00873 -6.44784 -2.68091 28.2806 ENERGY: 559400 2863.2775 12670.2132 6526.2388 263.6995 -120784.9708 1380.1872 0.0000 0.0000 31718.1624 -65363.1923 308.8667 -65139.8181 -65143.3666 309.8073 89.8022 106.5321 458133.9498 -6.9224 -6.6033 PRESSURE: 559450 -10.8006 -218.753 8.89267 -218.753 -463.932 110.407 8.89267 110.407 275.15 GPRESSURE: 559450 22.643 -161.123 46.4524 -187.234 -321.373 183.055 -1.9025 178.652 192.693 PRESSAVG: 559450 64.1114 -118.144 67.936 -118.144 24.6089 1.08806 67.936 1.08806 116.618 GPRESSAVG: 559450 63.1854 -122.314 74.3459 -112.233 45.8987 -5.75975 71.686 18.7196 103.046 ENERGY: 559450 2852.9368 12514.0676 6480.6114 270.3695 -120637.9470 1392.2880 0.0000 0.0000 31722.1856 -65405.4882 308.9059 -65183.2576 -65181.4507 309.6039 -66.5278 -35.3457 459511.4340 68.4462 70.7099 PRESSURE: 559500 63.0042 -267.13 215.54 -267.13 400.472 362.799 215.54 362.799 554.255 GPRESSURE: 559500 154.826 -246.449 165.189 -225.597 314.353 383.88 353.386 264.898 625.343 PRESSAVG: 559500 19.8113 -63.9048 137.172 -63.9048 26.9059 -23.085 137.172 -23.085 -9.16744 GPRESSAVG: 559500 19.19 -55.3338 127.954 -64.2855 17.717 -13.128 139.814 -28.7002 7.26486 TIMING: 559500 CPU: 1621.26, 0.0279162/step Wall: 1621.26, 0.0279162/step, 1.49274 hours remaining, 81487 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: 559500 2868.7455 12356.3829 6549.4479 285.0133 -120770.4769 1538.0777 0.0000 0.0000 31932.0047 -65240.8049 310.9491 -65020.9181 -65009.8253 310.3453 339.2439 364.8406 459355.1857 12.5166 14.7239 PRESSURE: 559550 -110.693 -19.7035 -133.986 -19.7035 227.181 -98.5684 -133.986 -98.5684 -232.106 GPRESSURE: 559550 -198.165 -131.086 -120.769 175.166 326.402 -55.7771 -134.926 -55.7299 -186.165 PRESSAVG: 559550 53.1474 -173.038 -17.6619 -173.038 -36.6018 -42.0745 -17.6619 -42.0745 75.6924 GPRESSAVG: 559550 49.2145 -184.803 -13.3594 -165.861 -30.4888 -48.4559 -19.2516 -39.0503 78.9777 ENERGY: 559550 2912.3831 12364.0984 6540.5870 262.1041 -120666.6472 1377.6986 0.0000 0.0000 31873.0786 -65336.6974 310.3753 -65113.7136 -65113.6332 310.2740 -38.5393 -19.3095 459618.0076 30.7460 32.5678 PRESSURE: 559600 -129.349 -314.321 185.888 -314.321 39.2244 -158.23 185.888 -158.23 149.159 GPRESSURE: 559600 113.941 -255.124 99.3732 -242.31 34.6837 -160.381 149.819 -117.638 17.3794 PRESSAVG: 559600 -52.9046 14.7137 48.8503 14.7137 21.3764 -28.2342 48.8503 -28.2342 -31.1576 GPRESSAVG: 559600 -48.5786 31.744 52.6755 2.4669 29.5278 -29.0589 39.2556 -24.6112 -30.5538 ENERGY: 559600 2866.6709 12545.4092 6540.3974 272.3030 -120780.1314 1318.9245 0.0000 0.0000 31735.5289 -65500.8975 309.0358 -65278.6229 -65275.4964 310.2435 19.6782 55.3346 460469.8969 -20.8953 -16.5348 PRESSURE: 559650 -301.245 -3.60785 -27.7925 -3.60785 -14.0269 -150.382 -27.7925 -150.382 -41.8207 GPRESSURE: 559650 -218.831 42.949 -131.419 101.513 -192.349 -174.625 -54.992 -113.075 111.915 PRESSAVG: 559650 -84.542 -66.1916 -43.3512 -66.1916 -40.7839 35.0193 -43.3512 35.0193 -94.4635 GPRESSAVG: 559650 -78.9159 -68.3982 -58.8259 -72.3961 -44.678 33.9419 -35.9146 42.499 -94.399 ENERGY: 559650 2879.9656 12419.7742 6586.2056 266.3669 -121040.6646 1568.6068 0.0000 0.0000 31823.5159 -65496.2296 309.8926 -65274.9300 -65272.8851 309.6875 -119.0310 -99.7548 460098.9625 -73.2632 -72.6643 PRESSURE: 559700 -67.4179 -314.598 -13.9719 -314.598 338.945 -32.8688 -13.9719 -32.8688 172.14 GPRESSURE: 559700 -19.2211 -201.214 98.3562 -242.702 290.12 6.03045 110.471 33.4315 219.428 PRESSAVG: 559700 65.4222 -64.8649 -27.9391 -64.8649 7.95239 -26.2481 -27.9391 -26.2481 32.1552 GPRESSAVG: 559700 64.7944 -70.7624 -19.034 -55.1006 7.40906 -20.5286 -23.6519 -35.0776 30.0665 ENERGY: 559700 2897.6039 12529.8426 6552.4449 258.7381 -121017.4885 1500.0837 0.0000 0.0000 31715.2299 -65563.5453 308.8382 -65340.3632 -65344.9147 310.0599 147.8889 163.4423 459859.0825 35.1766 34.0900 PRESSURE: 559750 200.113 107.375 -6.56889 107.375 74.3465 142.036 -6.56889 142.036 -313.937 GPRESSURE: 559750 74.7951 -12.8404 -154.275 89.5968 196.002 234.974 10.6975 128.999 -281.08 PRESSAVG: 559750 17.2867 -56.8126 -94.5162 -56.8126 -20.8699 49.577 -94.5162 49.577 8.39601 GPRESSAVG: 559750 9.66672 -62.82 -103.431 -50.7909 -15.6131 50.9509 -86.4997 46.1714 4.17619 ENERGY: 559750 2872.5311 12432.1140 6508.1035 268.7480 -120977.6275 1522.6520 0.0000 0.0000 31797.1417 -65576.3372 309.6358 -65351.0853 -65364.4375 309.3436 -13.1590 -3.4275 460262.5548 1.6042 -0.5901 PRESSURE: 559800 119.821 146.565 -139.199 146.565 118.692 134.156 -139.199 134.156 430.563 GPRESSURE: 559800 277.86 210.36 -147.566 28.2124 142.37 117.278 -229.196 151.178 348.545 PRESSAVG: 559800 42.9184 91.2695 -67.9988 91.2695 15.7533 53.676 -67.9988 53.676 -21.3937 GPRESSAVG: 559800 41.3277 105.997 -69.6683 89.791 21.0716 59.4031 -76.6774 46.3887 -25.9139 ENERGY: 559800 2886.7872 12479.6615 6583.3579 239.8259 -120862.9650 1518.9180 0.0000 0.0000 31547.7469 -65606.6676 307.2072 -65384.9630 -65383.9197 309.2494 223.0252 256.2587 459579.9891 12.4260 12.1618 PRESSURE: 559850 56.9575 111.884 16.4988 111.884 345.197 -12.6619 16.4988 -12.6619 -103.077 GPRESSURE: 559850 89.0999 101.37 -50.7386 34.8247 277.442 92.9691 -19.5048 -30.4623 14.4383 PRESSAVG: 559850 -43.4451 -71.6185 1.18495 -71.6185 -121.975 74.2795 1.18495 74.2795 -14.0773 GPRESSAVG: 559850 -37.1661 -79.8296 9.51769 -71.8248 -131.492 69.7686 -0.474374 77.8698 -12.4452 ENERGY: 559850 2886.7388 12360.0789 6551.9036 269.0054 -120940.6862 1526.2175 0.0000 0.0000 31691.0277 -65655.7143 308.6025 -65431.8257 -65437.7373 309.2969 99.6924 126.9935 460394.2500 -59.8325 -60.3676 PRESSURE: 559900 -117.215 46.8534 -382.239 46.8534 97.2575 -163.193 -382.239 -163.193 -391.311 GPRESSURE: 559900 -8.59381 291.017 -273.436 122.023 70.4359 -121.614 -285.68 -151.674 -407.444 PRESSAVG: 559900 -2.89091 81.1703 1.21651 81.1703 88.7091 -104.448 1.21651 -104.448 -4.04939 GPRESSAVG: 559900 -1.36233 79.5921 10.2989 83.3297 78.9769 -113.885 8.70832 -96.4832 -1.64854 ENERGY: 559900 2819.8062 12437.8618 6517.9057 254.2402 -121150.6269 1551.3643 0.0000 0.0000 32000.4898 -65568.9589 311.6160 -65352.1968 -65333.2597 310.2128 -137.0897 -115.2008 460020.5819 27.2563 25.3220 PRESSURE: 559950 -269.1 286.437 157 286.437 127.197 -181.262 157 -181.262 -163.155 GPRESSURE: 559950 -284.008 362.969 160.73 239.727 284.537 -284.287 -54.0433 -202.951 -236.927 PRESSAVG: 559950 -67.4152 -16.4434 -49.1934 -16.4434 53.5494 -102.413 -49.1934 -102.413 -26.6033 GPRESSAVG: 559950 -73.77 -12.6491 -44.1053 -7.00409 58.5019 -99.2698 -43.1372 -98.7937 -29.0196 ENERGY: 559950 3013.8455 12349.2377 6528.3898 266.9927 -121226.5242 1602.1107 0.0000 0.0000 31829.5745 -65636.3733 309.9516 -65410.7135 -65423.3988 310.6008 -101.6857 -78.7995 458958.9007 -13.4897 -14.7626 WRITING COORDINATES TO DCD FILE AT STEP 560000 WRITING COORDINATES TO RESTART FILE AT STEP 560000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 560000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 560000 -98.3585 -286.587 61.7249 -286.587 -48.4715 110.404 61.7249 110.404 354.205 GPRESSURE: 560000 0.770388 -232.678 29.463 -319.244 -54.4183 203.753 -4.98057 113.023 354.709 PRESSAVG: 560000 46.6137 146.63 -20.7954 146.63 -124.465 -7.44487 -20.7954 -7.44487 8.82874 GPRESSAVG: 560000 50.4571 145.159 -30.1408 139.811 -117.187 -9.98531 -30.4927 -7.28995 4.24497 TIMING: 560000 CPU: 1635.49, 0.0284646/step Wall: 1635.49, 0.0284646/step, 1.51811 hours remaining, 81618 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: 560000 2853.8961 12374.9485 6505.8916 260.9160 -120969.4531 1383.5281 0.0000 0.0000 32027.7967 -65562.4762 311.8819 -65342.3301 -65335.5839 309.2936 69.1250 100.3539 459242.9512 -23.0075 -20.8282 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 560000 PRESSURE: 560050 -8.33399 -134.15 -190.689 -134.15 -413.963 -160.127 -190.689 -160.127 -405.559 GPRESSURE: 560050 -120.221 -113.159 -127.079 38.9586 -357.596 -243.342 -162.3 -104.649 -287.315 PRESSAVG: 560050 -17.7372 -17.8329 -102.596 -17.8329 16.116 8.30178 -102.596 8.30178 38.1655 GPRESSAVG: 560050 -22.1244 -22.2711 -106.431 -26.3947 11.5271 17.4305 -88.9949 -5.31312 47.1623 ENERGY: 560050 2898.4030 12506.7105 6604.8962 283.3437 -120909.1515 1447.6982 0.0000 0.0000 31714.4368 -65453.6631 308.8304 -65228.2166 -65241.9497 310.2624 -275.9520 -255.0441 459106.2512 12.1814 12.1883 PRESSURE: 560100 283.945 -286.322 -27.7706 -286.322 -429.559 -116.049 -27.7706 -116.049 213.52 GPRESSURE: 560100 215.819 -311.111 -89.9009 -372.539 -317.651 -68.9031 -188.055 -86.4386 207.444 PRESSAVG: 560100 -31.8076 -12.927 -220.775 -12.927 -44.2961 -37.4802 -220.775 -37.4802 -27.9221 GPRESSAVG: 560100 -34.9011 -13.5461 -213.459 -3.59277 -38.0082 -49.3461 -220.892 -35.1614 -28.9481 ENERGY: 560100 2895.0161 12498.3385 6430.8427 261.0815 -120713.5245 1402.0460 0.0000 0.0000 31744.4989 -65481.7009 309.1232 -65258.3024 -65265.4876 309.9717 22.6353 35.2038 460913.3562 -34.6753 -33.9525 PRESSURE: 560150 -285.545 41.2485 -167.724 41.2485 -82.0689 -75.7082 -167.724 -75.7082 -96.7498 GPRESSURE: 560150 -139.772 -25.878 -150.987 -26.0919 -260.12 -77.3197 -139.364 -117.496 -4.14354 PRESSAVG: 560150 -9.41024 -51.5771 -76.8826 -51.5771 -77.8773 33.6111 -76.8826 33.6111 -25.3628 GPRESSAVG: 560150 -1.20198 -53.5185 -95.9506 -57.5646 -71.5356 37.5573 -93.7585 44.4702 -24.9414 ENERGY: 560150 2848.0494 12414.0501 6591.0910 270.4822 -121256.3943 1691.9129 0.0000 0.0000 31818.8596 -65621.9490 309.8473 -65401.3463 -65394.8583 309.7063 -154.7878 -134.6784 460564.2299 -37.5501 -32.5597 PRESSURE: 560200 102.564 -100.19 -254.805 -100.19 115.143 62.478 -254.805 62.478 152.091 GPRESSURE: 560200 62.6537 -198.931 -287.609 30.5271 159.697 56.8158 -101.246 50.2327 188.535 PRESSAVG: 560200 -9.55551 -62.2287 -60.5166 -62.2287 35.528 49.1601 -60.5166 49.1601 -9.93046 GPRESSAVG: 560200 -5.02169 -50.7856 -39.3031 -74.699 24.8279 53.7455 -59.4266 33.4381 -4.37979 ENERGY: 560200 2848.8595 12355.6650 6487.8765 272.4537 -120929.9464 1489.9813 0.0000 0.0000 31926.7110 -65548.3996 310.8975 -65327.5623 -65323.4230 309.8379 123.2661 136.9617 460569.1927 5.3473 5.1421 PRESSURE: 560250 -88.3632 113.753 -45.4863 113.753 -650.146 -72.624 -45.4863 -72.624 -198.216 GPRESSURE: 560250 -148.014 75.6483 -112.312 178.242 -496.26 -55.0674 88.3691 -79.6285 -199.18 PRESSAVG: 560250 134.196 -20.9086 34.4653 -20.9086 -54.1818 -0.394179 34.4653 -0.394179 68.1677 GPRESSAVG: 560250 123.656 -36.136 28.5866 -7.80928 -48.1628 -18.0241 47.173 13.7405 67.8953 ENERGY: 560250 2896.8754 12394.0161 6556.0470 265.2414 -120887.9089 1328.7918 0.0000 0.0000 31944.9481 -65501.9890 311.0751 -65279.8508 -65282.9938 309.8058 -312.2416 -281.1510 460320.7543 49.3940 47.7962 PRESSURE: 560300 48.7702 -7.43753 -15.9304 -7.43753 231.652 26.6227 -15.9304 26.6227 260.016 GPRESSURE: 560300 83.5813 -172.61 19.4351 0.488709 220.111 -76.6727 -20.4852 26.4189 389.407 PRESSAVG: 560300 -16.5766 24.0041 88.1462 24.0041 5.88311 -5.91735 88.1462 -5.91735 -46.7155 GPRESSAVG: 560300 -12.4441 18.8083 96.3661 13.6201 -4.4819 0.75133 81.7199 -10.2402 -39.2047 ENERGY: 560300 2801.8465 12370.6514 6568.1239 276.2636 -120783.8156 1434.4275 0.0000 0.0000 31689.8894 -65642.6134 308.5914 -65428.0507 -65403.0531 309.0073 180.1461 231.0333 460280.4561 -19.1363 -18.7103 PRESSURE: 560350 291.708 48.1647 -58.3219 48.1647 319.167 -259.54 -58.3219 -259.54 179.306 GPRESSURE: 560350 316.812 50.9985 60.519 124.03 302.155 -272.794 -35.3121 -107.227 227.082 PRESSAVG: 560350 93.0101 -41.2506 -39.1517 -41.2506 -55.1677 -92.0861 -39.1517 -92.0861 64.8263 GPRESSAVG: 560350 95.5201 -33.1405 -35.3621 -40.3239 -48.8352 -89.7707 -43.3043 -90.4822 61.7823 ENERGY: 560350 2803.7402 12396.9584 6516.7904 263.0583 -120949.7054 1549.8316 0.0000 0.0000 31892.4069 -65526.9196 310.5635 -65309.0343 -65301.5334 309.2441 263.3937 282.0161 458683.4140 34.2229 36.1557 PRESSURE: 560400 259.379 -25.4652 167.857 -25.4652 368.491 -4.63753 167.857 -4.63753 142.89 GPRESSURE: 560400 265.954 101.352 137.639 -56.4701 520.501 -120.475 8.576 92.6243 40.3411 PRESSAVG: 560400 -19.1794 -61.2601 50.9467 -61.2601 36.3772 -28.719 50.9467 -28.719 39.1578 GPRESSAVG: 560400 -22.0631 -60.9824 41.815 -54.2588 42.0776 -32.4532 50.6106 -34.1993 39.5398 ENERGY: 560400 2921.4302 12453.5908 6537.6279 275.3300 -121153.3972 1736.4697 0.0000 0.0000 31899.8650 -65329.0837 310.6361 -65104.9057 -65118.1487 310.3755 256.9199 275.5987 458603.1736 18.7852 19.8514 PRESSURE: 560450 -461.867 -23.2021 146.97 -23.2021 -264.036 230.021 146.97 230.021 -210.148 GPRESSURE: 560450 -424.11 -127.426 93.7236 11.5976 -210.439 241.104 87.2973 153.746 -203.935 PRESSAVG: 560450 35.5183 -18.8956 93.7191 -18.8956 48.6321 -1.16461 93.7191 -1.16461 38.2898 GPRESSAVG: 560450 35.6665 -16.3198 99.2574 -21.3589 48.1253 8.24773 86.6328 -2.69731 42.8024 ENERGY: 560450 2917.2189 12349.6968 6508.4598 266.5021 -120805.5094 1281.6764 0.0000 0.0000 32064.3099 -65417.6456 312.2375 -65199.2985 -65187.1849 310.4153 -312.0170 -279.4947 459403.4732 40.8134 42.1981 PRESSURE: 560500 583.304 66.1663 13.3517 66.1663 181.131 -406.498 13.3517 -406.498 286.366 GPRESSURE: 560500 717.902 -29.7431 20.2216 207.036 89.9211 -471.718 43.3484 -325.97 279.852 PRESSAVG: 560500 51.7916 20.7046 -114.176 20.7046 28.011 4.00842 -114.176 4.00842 6.57838 GPRESSAVG: 560500 55.8444 23.6281 -116.874 18.182 24.6702 -2.51903 -113.781 1.1832 9.30003 TIMING: 560500 CPU: 1649.47, 0.0279489/step Wall: 1649.47, 0.0279489/step, 1.48673 hours remaining, 81491 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: 560500 2860.2012 12320.6272 6530.8515 270.0784 -121006.6457 1596.8845 0.0000 0.0000 31880.1619 -65547.8409 310.4442 -65325.1536 -65327.8166 310.1417 350.2673 362.5582 458154.0263 28.7936 29.9382 PRESSURE: 560550 -227.584 -107.273 -290.504 -107.273 -284.974 -91.3371 -290.504 -91.3371 187.235 GPRESSURE: 560550 -186.023 -174.469 -266.321 -14.8479 -187.509 -221.692 -241.639 -110.226 166.664 PRESSAVG: 560550 13.9682 -82.3136 -23.6789 -82.3136 -0.188817 -66.9815 -23.6789 -66.9815 0.811912 GPRESSAVG: 560550 11.8772 -77.1075 -34.4995 -80.8571 7.63177 -69.5478 -1.91568 -55.8678 -8.60676 ENERGY: 560550 2912.0020 12359.2465 6471.9618 254.1271 -120704.4924 1263.4290 0.0000 0.0000 31889.4046 -65554.3213 310.5342 -65334.2607 -65325.9492 309.5110 -108.4411 -68.9561 459904.2406 4.8638 3.6341 PRESSURE: 560600 -79.9496 257.224 41.4673 257.224 -319.414 202.27 41.4673 202.27 -109.612 GPRESSURE: 560600 -95.4227 383.236 5.78995 167.407 -334.763 215.865 122.437 123.145 55.8215 PRESSAVG: 560600 -54.4724 80.5521 13.3248 80.5521 -120.577 94.5152 13.3248 94.5152 55.9443 GPRESSAVG: 560600 -71.3329 68.3364 14.379 83.7001 -122.562 96.4341 2.876 80.0679 63.7859 ENERGY: 560600 2871.4857 12295.5518 6522.1519 274.7862 -120343.1419 963.1545 0.0000 0.0000 31852.4745 -65563.5373 310.1746 -65341.7198 -65338.7416 309.5264 -169.6585 -124.7880 459325.6557 -39.7017 -43.3698 PRESSURE: 560650 -225.929 -220.803 -260.644 -220.803 235.388 42.6024 -260.644 42.6024 446.182 GPRESSURE: 560650 -115.467 -229.242 -344.559 -260.574 260.96 46.1523 -105.911 -30.668 390.902 PRESSAVG: 560650 10.5895 -102.162 -38.9967 -102.162 -91.2439 -11.3649 -38.9967 -11.3649 -84.293 GPRESSAVG: 560650 9.93264 -113.049 -39.7842 -93.5165 -84.4114 -13.2896 -33.2746 -1.14802 -95.1569 ENERGY: 560650 2913.9123 12488.3240 6495.8853 268.0841 -120950.3034 1443.8845 0.0000 0.0000 31800.6815 -65539.5317 309.6703 -65313.5808 -65328.0896 309.5992 151.8805 178.7984 458602.2577 -54.9825 -56.5452 PRESSURE: 560700 -220.172 -281.878 85.0321 -281.878 -280.36 26.3212 85.0321 26.3212 -215.064 GPRESSURE: 560700 -177.539 -321.759 51.6757 -306.26 -236.602 150.162 -60.9796 13.3354 -192.502 PRESSAVG: 560700 56.1014 -66.1947 -0.813206 -66.1947 18.1199 131.243 -0.813206 131.243 5.57953 GPRESSAVG: 560700 63.076 -65.0376 9.13044 -70.2929 13.3261 133.733 -7.23786 120.462 5.75452 ENERGY: 560700 2896.7489 12475.9508 6494.8636 267.1091 -120206.7523 1035.9779 0.0000 0.0000 31468.6195 -65567.4825 306.4367 -65345.7498 -65342.8829 308.3533 -238.5318 -202.2143 460640.8400 26.6003 27.3855 PRESSURE: 560750 -41.0199 205.307 -221.759 205.307 -161.402 -1.47612 -221.759 -1.47612 -447.885 GPRESSURE: 560750 75.7804 219.947 -119.104 185.594 -177.305 41.9594 -169.923 -153.485 -463.146 PRESSAVG: 560750 -59.1581 -53.5777 -97.9359 -53.5777 -89.3003 -58.7512 -97.9359 -58.7512 12.3795 GPRESSAVG: 560750 -53.0022 -51.5535 -97.9192 -60.5542 -92.9468 -68.3122 -97.811 -47.9119 14.4172 ENERGY: 560750 2907.7439 12486.4185 6547.4994 258.9408 -120896.1368 1247.4431 0.0000 0.0000 31906.1977 -65541.8933 310.6978 -65317.8951 -65319.9822 309.0452 -216.7689 -188.2236 459609.8880 -45.3597 -43.8440 PRESSURE: 560800 15.937 128.859 312.489 128.859 103.033 160.055 312.489 160.055 -507.446 GPRESSURE: 560800 60.1503 336.94 396.069 49.6323 79.77 177.29 316.656 100.756 -469.895 PRESSAVG: 560800 50.2799 21.9987 28.4929 21.9987 36.428 140.906 28.4929 140.906 2.11683 GPRESSAVG: 560800 47.0155 26.265 28.1864 24.7179 41.1361 155.722 31.4403 126.865 -1.25351 ENERGY: 560800 2957.2446 12452.6671 6508.7960 249.7454 -120937.3154 1414.8125 0.0000 0.0000 31929.3437 -65424.7062 310.9232 -65201.8553 -65198.5370 310.6689 -129.4921 -109.9916 459814.3802 29.6082 28.9660 PRESSURE: 560850 -191.248 184.392 111.093 184.392 80.1429 -84.5296 111.093 -84.5296 -253.286 GPRESSURE: 560850 -52.8907 -66.3572 131.601 181.681 33.787 105.248 52.7727 -46.7093 -246.787 PRESSAVG: 560850 15.6259 38.5007 -8.19419 38.5007 -41.1214 17.0827 -8.19419 17.0827 -22.6443 GPRESSAVG: 560850 14.3491 27.4818 -12.6986 34.9004 -35.7564 14.2002 -7.23852 25.2618 -21.5347 ENERGY: 560850 2914.8254 12486.4037 6568.4517 271.5292 -120893.0670 1317.2190 0.0000 0.0000 31807.3697 -65527.2684 309.7354 -65302.5939 -65304.7330 309.6185 -121.4638 -88.6304 459727.6283 -16.0466 -14.3140 PRESSURE: 560900 -495.073 23.1518 288.119 23.1518 10.6851 221.302 288.119 221.302 574.264 GPRESSURE: 560900 -382.896 -7.98072 196.223 92.152 -0.0388081 188.405 319.205 263.98 517.604 PRESSAVG: 560900 0.523329 109.401 -124.395 109.401 -113.718 52.0073 -124.395 52.0073 5.92326 GPRESSAVG: 560900 5.04932 108.203 -128.623 110.784 -123.425 40.0293 -122.748 57.2538 2.45857 ENERGY: 560900 2928.5298 12453.3234 6559.2072 274.8425 -121082.8220 1522.9337 0.0000 0.0000 31746.0254 -65597.9599 309.1380 -65372.9368 -65380.9206 308.7536 29.9589 44.8898 459406.0286 -35.7571 -38.6389 PRESSURE: 560950 -9.68129 -63.5693 -381.668 -63.5693 113.442 -324.779 -381.668 -324.779 -336.75 GPRESSURE: 560950 24.9895 -96.251 -389.402 -5.61252 120.955 -275.172 -317.808 -75.6145 -266.136 PRESSAVG: 560950 -71.0038 106.446 -64.9139 106.446 24.1548 118.477 -64.9139 118.477 -34.3182 GPRESSAVG: 560950 -72.4799 109.404 -64.0317 106.775 29.9184 120.539 -59.5794 116.718 -31.9786 ENERGY: 560950 2912.9708 12526.7191 6599.9206 248.4439 -121177.1973 1480.4350 0.0000 0.0000 31928.1517 -65480.5562 310.9116 -65258.5026 -65254.9355 310.6839 -77.6631 -40.0638 458502.9695 -27.0557 -24.8467 WRITING COORDINATES TO DCD FILE AT STEP 561000 WRITING COORDINATES TO RESTART FILE AT STEP 561000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 561000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 561000 -316.25 13.487 -80.5129 13.487 -40.3702 262.837 -80.5129 262.837 244.387 GPRESSURE: 561000 -115.237 91.7997 -18.2474 -61.1168 -74.2502 223.544 -45.5813 216.542 148.909 PRESSAVG: 561000 -18.4011 -89.5561 -63.7008 -89.5561 60.1883 53.9748 -63.7008 53.9748 -89.7221 GPRESSAVG: 561000 -14.1037 -84.8176 -71.2778 -88.2279 51.8306 57.1947 -56.5616 47.9977 -86.915 TIMING: 561000 CPU: 1663.41, 0.0278855/step Wall: 1663.41, 0.0278854/step, 1.47948 hours remaining, 81611 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: 561000 2944.2694 12347.8907 6556.2461 251.2966 -120747.3046 1264.6114 0.0000 0.0000 31959.9891 -65423.0012 311.2216 -65201.8442 -65193.8199 310.3450 -37.4110 -13.5259 458816.1818 -15.9783 -16.3961 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 561000 PRESSURE: 561050 -71.5838 -233.443 -130.105 -233.443 3.02845 369.237 -130.105 369.237 -35.9538 GPRESSURE: 561050 -94.6458 -108.021 -240.013 -319.965 51.3698 263.255 18.3221 280.938 -10.572 PRESSAVG: 561050 -50.0687 -19.5795 94.6011 -19.5795 -58.1386 -52.588 94.6011 -52.588 3.27839 GPRESSAVG: 561050 -56.0632 -23.1381 98.7607 -38.563 -50.7071 -43.0489 86.4144 -57.9187 -2.69128 ENERGY: 561050 2919.4239 12462.7045 6607.5974 255.2341 -120858.8767 1445.7553 0.0000 0.0000 31728.6274 -65439.5341 308.9686 -65212.9421 -65225.4757 310.7220 -34.8364 -17.9494 459793.4719 -34.9763 -36.4872 PRESSURE: 561100 340.041 -125.129 122.563 -125.129 -11.0605 -2.57823 122.563 -2.57823 -66.6912 GPRESSURE: 561100 324.689 -139.225 25.3599 -227.925 -5.67951 -28.0585 178.534 69.7418 13.2224 PRESSAVG: 561100 -2.54905 -103.365 -82.8278 -103.365 68.6573 -36.7824 -82.8278 -36.7824 -61.8435 GPRESSAVG: 561100 -6.77758 -105.145 -79.6446 -87.9268 61.0202 -42.2788 -75.9974 -33.1735 -53.9244 ENERGY: 561100 2867.8325 12511.9290 6577.6966 255.9152 -121053.0389 1578.6261 0.0000 0.0000 31823.3529 -65437.6866 309.8910 -65214.6415 -65211.1158 310.0431 87.4298 110.7439 459264.4734 1.4216 0.1061 PRESSURE: 561150 -123.003 131.905 -44.6299 131.905 -88.9786 61.5802 -44.6299 61.5802 -199.685 GPRESSURE: 561150 -139.946 -11.7213 -49.4931 184.748 -98.42 1.84106 9.16501 -22.494 -105.958 PRESSAVG: 561150 66.2172 6.83233 -123.449 6.83233 -20.1318 134.175 -123.449 134.175 34.4367 GPRESSAVG: 561150 70.7825 17.1049 -127.309 -3.06862 -17.5739 128.965 -134.002 146.017 30.3907 ENERGY: 561150 2949.6662 12508.1733 6518.5058 282.9810 -121035.8801 1515.8752 0.0000 0.0000 31822.9561 -65437.7225 309.8872 -65210.9078 -65223.3700 311.2189 -137.2220 -114.7744 459294.1767 26.8407 27.8664 PRESSURE: 561200 -28.1718 -608.927 175.907 -608.927 -240.567 230.619 175.907 230.619 270.874 GPRESSURE: 561200 16.0104 -409.249 41.8421 -655.128 -182.115 181.955 245.24 202.682 257.579 PRESSAVG: 561200 43.6695 -26.8889 -155.825 -26.8889 -11.2535 -30.7691 -155.825 -30.7691 57.4389 GPRESSAVG: 561200 44.1937 -25.1641 -159.887 -26.948 -14.2334 -33.2753 -141.561 -38.8683 54.1047 ENERGY: 561200 2908.8973 12593.3651 6494.4889 255.1269 -120791.9434 1254.5495 0.0000 0.0000 31873.3406 -65412.1752 310.3778 -65183.1008 -65207.0477 310.5155 0.7120 30.4913 459209.4936 29.9516 28.0217 PRESSURE: 561250 -326.808 70.2411 91.1783 70.2411 -357.169 -31.5716 91.1783 -31.5716 -454.873 GPRESSURE: 561250 -284.169 -17.6362 97.0406 128.331 -315.711 132.401 -50.672 -14.3146 -475.715 PRESSAVG: 561250 -25.5653 -75.3132 -75.9757 -75.3132 -48.4971 -2.91371 -75.9757 -2.91371 72.1492 GPRESSAVG: 561250 -27.2473 -72.859 -73.914 -72.4276 -50.2901 0.515831 -82.9348 5.65497 72.1694 ENERGY: 561250 2869.3192 12598.4019 6522.5920 278.1137 -120617.0513 1179.0352 0.0000 0.0000 31897.0125 -65272.5769 310.6083 -65049.2657 -65051.9650 311.2247 -379.6170 -358.5315 459300.6931 -0.6378 -1.7894 PRESSURE: 561300 -442.859 -291.054 -293.092 -291.054 -97.5258 -101.693 -293.092 -101.693 251.615 GPRESSURE: 561300 -279.462 -214.364 -179.052 -96.2053 -172.161 -43.0779 -206.602 -77.6907 204.85 PRESSAVG: 561300 48.1718 -2.81138 13.9527 -2.81138 -46.9216 6.67054 13.9527 6.67054 49.5932 GPRESSAVG: 561300 49.9485 1.27339 29.8987 -15.6411 -47.2279 8.96459 21.0364 8.88504 56.4397 ENERGY: 561300 2908.2097 12506.0267 6556.2332 275.9620 -120500.5900 1206.4350 0.0000 0.0000 31821.7752 -65225.9481 309.8757 -65004.0880 -65000.9836 310.4088 -96.2566 -82.2577 459588.3108 16.9478 19.7201 PRESSURE: 561350 -506.835 -183.074 296.888 -183.074 -143.164 -16.7852 296.888 -16.7852 -44.9677 GPRESSURE: 561350 -510.172 -264.192 304.909 -107.369 -194.94 84.9651 199.618 -107.054 72.2281 PRESSAVG: 561350 -93.309 -95.0519 -103.049 -95.0519 -44.6151 38.1688 -103.049 38.1688 -71.6507 GPRESSAVG: 561350 -93.6554 -98.7018 -109.469 -79.9883 -44.1198 35.3198 -104.632 36.7494 -63.2347 ENERGY: 561350 2949.8544 12521.8680 6527.3268 256.4335 -120541.6323 1284.9927 0.0000 0.0000 31977.7151 -65023.4418 311.3942 -64800.0230 -64800.0256 311.5422 -231.6556 -210.9614 459265.5274 -69.8583 -67.0033 PRESSURE: 561400 107.225 39.5826 308.001 39.5826 47.9451 106.978 308.001 106.978 -6.69358 GPRESSURE: 561400 125.484 32.3084 139.819 107.313 58.8069 34.6054 151.514 9.53652 41.0703 PRESSAVG: 561400 10.9628 34.0583 60.6476 34.0583 -89.0302 44.2575 60.6476 44.2575 2.02727 GPRESSAVG: 561400 5.00773 29.166 59.6286 23.6395 -78.7619 51.3073 57.0929 37.4033 -5.2134 ENERGY: 561400 2937.0456 12444.7057 6562.5371 253.6885 -120716.8578 1396.4485 0.0000 0.0000 32097.7895 -65024.6428 312.5635 -64803.2086 -64793.3888 311.7071 49.4922 75.1204 459198.0269 -25.3467 -26.3225 PRESSURE: 561450 -68.5194 98.3189 240.411 98.3189 -186.997 -50.3567 240.411 -50.3567 69.443 GPRESSURE: 561450 -55.3193 254.504 306.673 2.25792 -142.265 25.3907 184.685 -11.8092 76.3678 PRESSAVG: 561450 -21.8624 -54.8269 -99.2919 -54.8269 105.455 22.561 -99.2919 22.561 95.3545 GPRESSAVG: 561450 -16.9029 -42.3286 -117.041 -61.1855 101.755 26.8029 -87.8671 29.8918 93.8235 ENERGY: 561450 2875.8272 12421.2889 6556.3990 273.9601 -120292.3757 1336.7891 0.0000 0.0000 31880.6730 -64947.4384 310.4492 -64726.3948 -64719.2917 310.6516 -62.0244 -40.4055 459205.7862 59.6490 59.5586 PRESSURE: 561500 305.84 68.9839 427.443 68.9839 15.2099 -47.4448 427.443 -47.4448 546.211 GPRESSURE: 561500 237.4 63.1159 408.643 44.113 108.139 14.917 371.132 -120.41 610.727 PRESSAVG: 561500 -88.0672 18.8923 79.5028 18.8923 -77.0419 87.8813 79.5028 87.8813 31.6047 GPRESSAVG: 561500 -93.3962 12.2094 96.85 28.6375 -69.8658 86.4224 64.0456 83.4985 29.2127 TIMING: 561500 CPU: 1677.44, 0.0280569/step Wall: 1677.44, 0.0280569/step, 1.48468 hours remaining, 81503 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: 561500 2933.3969 12539.8390 6538.3770 255.0609 -120553.7723 1337.3772 0.0000 0.0000 31868.4306 -65081.2908 310.3300 -64853.6953 -64868.2263 311.1417 289.0870 318.7552 458896.0905 -44.5015 -44.6831 PRESSURE: 561550 -175.028 125.153 -218.909 125.153 157.775 -176.673 -218.909 -176.673 -90.7221 GPRESSURE: 561550 -172.139 176.462 -288.094 111.335 96.4169 -219.488 -208.899 -317.023 4.02836 PRESSAVG: 561550 47.8068 28.3358 15.2028 28.3358 142.186 -48.4503 15.2028 -48.4503 101.605 GPRESSAVG: 561550 49.6957 29.6121 3.47092 27.1307 132.852 -52.5291 26.6476 -42.1125 106.424 ENERGY: 561550 2886.1434 12596.9138 6476.3679 264.4613 -120689.7873 1287.4782 0.0000 0.0000 32012.3354 -65166.0872 311.7313 -64944.1095 -64935.7299 311.8117 -35.9916 -23.8979 459393.4329 97.1993 96.3239 PRESSURE: 561600 39.1741 35.741 -325.736 35.741 370.733 -177.963 -325.736 -177.963 137.097 GPRESSURE: 561600 -43.2579 -80.8638 -246.146 6.67299 479.119 -172.315 -167.442 -160.215 208.045 PRESSAVG: 561600 63.3367 130.622 -4.99247 130.622 38.8049 95.343 -4.99247 95.343 -0.971249 GPRESSAVG: 561600 62.0382 133.919 -4.0054 120.792 39.132 84.0622 -4.69514 92.5127 -1.71781 ENERGY: 561600 2845.8338 12608.4833 6564.3265 273.6550 -121129.0944 1469.0049 0.0000 0.0000 32054.3427 -65313.4481 312.1404 -65090.2742 -65086.8728 311.4507 182.3344 214.6353 458518.7941 33.7235 33.1508 PRESSURE: 561650 -124.179 59.0094 180.1 59.0094 -366.429 60.8303 180.1 60.8303 5.22797 GPRESSURE: 561650 -81.9254 248.133 -40.4094 -112.422 -356.212 76.4319 294.382 143.946 42.5355 PRESSAVG: 561650 64.7421 33.7314 -54.175 33.7314 49.0344 -137.798 -54.175 -137.798 -30.5009 GPRESSAVG: 561650 64.1156 29.9525 -53.4246 35.3641 56.1485 -118.471 -57.4983 -132.87 -32.6832 ENERGY: 561650 2862.1724 12503.8715 6539.6848 284.4858 -120718.8859 1197.4041 0.0000 0.0000 32021.8378 -65309.4296 311.8239 -65087.2477 -65082.1068 311.2221 -161.7934 -131.8674 457906.0339 27.7585 29.1936 PRESSURE: 561700 -139.614 76.0843 -595.092 76.0843 450.799 -156.52 -595.092 -156.52 525.079 GPRESSURE: 561700 -60.6386 2.14615 -651.225 65.6328 440.669 -170.493 -474.91 0.267666 537.85 PRESSAVG: 561700 24.0706 -54.5111 -201.474 -54.5111 52.4715 -29.8842 -201.474 -29.8842 110.01 GPRESSAVG: 561700 31.4409 -58.1998 -217.661 -45.6507 47.7528 -33.3284 -199.066 -35.387 105.447 ENERGY: 561700 2863.3856 12720.5617 6612.4843 272.6739 -120787.5016 1332.4450 0.0000 0.0000 31681.8322 -65304.1190 308.5129 -65082.9794 -65077.3307 311.2479 278.7547 305.9603 458061.8268 62.1842 61.5468 PRESSURE: 561750 -305.767 -30.3195 168.734 -30.3195 -535.453 -115.943 168.734 -115.943 -245.908 GPRESSURE: 561750 -278.797 -231.773 191.46 -44.6615 -508.31 -67.1451 43.481 54.5395 -238.668 PRESSAVG: 561750 16.7368 5.57867 -208.16 5.57867 17.436 -76.513 -208.16 -76.513 -66.3399 GPRESSAVG: 561750 9.42871 2.27469 -197.179 6.73909 28.4606 -76.5264 -209.235 -70.0526 -69.3069 ENERGY: 561750 2969.3138 12531.9376 6513.0294 258.4248 -120672.2704 1285.2316 0.0000 0.0000 31884.9177 -65229.4156 310.4906 -65011.1825 -64995.0354 311.0468 -362.3760 -341.9252 459244.1173 -10.7223 -10.4725 PRESSURE: 561800 -73.6267 -145.342 -402.31 -145.342 -367.951 -46.9061 -402.31 -46.9061 -160.266 GPRESSURE: 561800 25.2958 -8.78012 -350.054 -113.588 -401.043 83.4893 -335.455 -38.363 -129.824 PRESSAVG: 561800 18.9453 -27.6121 -74.9826 -27.6121 10.9012 51.275 -74.9826 51.275 6.58819 GPRESSAVG: 561800 25.111 -26.1417 -77.9171 -30.461 -2.52278 52.3841 -79.0916 52.7789 10.2242 ENERGY: 561800 2925.6708 12489.9309 6483.8674 261.6152 -120486.8599 1278.5485 0.0000 0.0000 31897.4460 -65149.7811 310.6126 -64929.2311 -64922.0712 311.1250 -200.6145 -168.5237 459820.1283 12.1449 10.9375 PRESSURE: 561850 194.225 337.283 -113.393 337.283 168.563 74.4623 -113.393 74.4623 -217.577 GPRESSURE: 561850 204.685 317.7 -272.633 260.078 242.026 203.721 -60.6469 -80.6709 -253.168 PRESSAVG: 561850 -17.4276 99.4861 -96.0935 99.4861 -15.9651 -98.0469 -96.0935 -98.0469 44.4666 GPRESSAVG: 561850 -22.1006 105.521 -92.1106 102.019 -13.0913 -93.5433 -90.4023 -116.402 40.6829 ENERGY: 561850 2936.1566 12479.8003 6539.8949 256.2155 -120758.7125 1514.9344 0.0000 0.0000 31978.7724 -65052.9385 311.4045 -64832.2187 -64822.6820 311.4347 48.4036 64.5146 458788.5129 3.6913 1.8304 PRESSURE: 561900 -420.918 187.508 33.2707 187.508 -202.482 -59.1175 33.2707 -59.1175 -222.044 GPRESSURE: 561900 -345.977 -11.9989 146.772 59.9329 -184.062 35.7817 -7.66458 148.478 -241.335 PRESSAVG: 561900 45.7872 15.7388 -18.3093 15.7388 -45.7216 81.8681 -18.3093 81.8681 82.9075 GPRESSAVG: 561900 46.6244 15.6018 -16.0077 13.1491 -44.1284 81.5307 -27.894 101.294 80.1722 ENERGY: 561900 2927.9798 12395.0129 6489.1835 277.7414 -120348.2388 1168.9401 0.0000 0.0000 32061.2259 -65028.1554 312.2074 -64812.8637 -64784.3374 311.1707 -281.8145 -257.1246 459538.0956 27.6577 27.5561 PRESSURE: 561950 -152.855 -295.912 -132.063 -295.912 462.49 52.4612 -132.063 52.4612 -121.837 GPRESSURE: 561950 -106.58 -341.883 -227.835 -287.217 431.297 95.9539 -46.6618 4.21297 -47.3764 PRESSAVG: 561950 41.1244 -3.2125 -13.1149 -3.2125 -10.0905 -41.1168 -13.1149 -41.1168 -102.156 GPRESSAVG: 561950 41.8216 -20.2534 -20.7607 -2.21954 -10.8159 -40.0032 -11.5847 -43.8863 -102.17 ENERGY: 561950 2988.3757 12589.5813 6445.5383 269.9012 -120642.0024 1396.1242 0.0000 0.0000 31953.7298 -64998.7519 311.1606 -64778.0082 -64767.6897 311.0831 62.5995 92.4467 458737.8791 -23.7074 -23.7216 PRESSURE: 562000 -292.236 -119.854 -149.517 -119.854 -154.006 -11.8436 -149.517 -11.8436 -67.1797 GPRESSURE: 562000 -282.686 -77.8059 -230.356 -32.7832 -74.0419 -123.12 -120.105 94.4391 -112.822 PRESSAVG: 562000 -111.306 -107.857 -67.2817 -107.857 73.8236 77.6769 -67.2817 77.6769 14.9424 GPRESSAVG: 562000 -104.479 -94.8833 -64.7609 -104.299 71.7706 63.7317 -66.8021 76.8904 5.61278 TIMING: 562000 CPU: 1691.53, 0.0281794/step Wall: 1691.53, 0.0281794/step, 1.48725 hours remaining, 81536 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: 562000 2950.7873 12429.2313 6466.5424 274.3126 -120262.7969 1230.7960 0.0000 0.0000 31900.7046 -65010.4227 310.6443 -64787.0561 -64787.4298 311.5427 -171.1404 -156.5164 458812.5227 -7.5134 -9.0318 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 562000 WRITING COORDINATES TO DCD FILE AT STEP 562000 WRITING COORDINATES TO RESTART FILE AT STEP 562000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 562000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 562050 152.735 -3.48636 -45.7612 -3.48636 132.855 108.194 -45.7612 108.194 -191.946 GPRESSURE: 562050 188.04 -1.25727 43.6723 -58.3298 128.482 85.738 -29.6659 69.3681 -226.373 PRESSAVG: 562050 -18.2 -42.4083 -114.234 -42.4083 -32.411 52.0348 -114.234 52.0348 97.1313 GPRESSAVG: 562050 -30.0819 -44.0286 -117.832 -44.8241 -27.6184 56.1215 -114.449 57.2193 101.097 ENERGY: 562050 2853.1564 12625.5203 6548.5614 242.9777 -120367.4480 1256.4842 0.0000 0.0000 31841.0511 -64999.6970 310.0634 -64771.9295 -64787.4446 311.7385 31.2145 30.0496 459456.6168 15.5068 14.4655 PRESSURE: 562100 102.93 -99.1668 43.9997 -99.1668 176.746 143.294 43.9997 143.294 -56.5821 GPRESSURE: 562100 83.5186 -18.7121 123.262 -50.6387 159.387 42.0417 -51.4164 110.224 94.261 PRESSAVG: 562100 -32.0998 9.31976 -31.4356 9.31976 -31.1652 -35.8957 -31.4356 -35.8957 79.448 GPRESSAVG: 562100 -33.4916 6.89366 -34.9663 13.7387 -34.0236 -29.1642 -24.9615 -42.0775 82.2711 ENERGY: 562100 2832.6130 12584.2318 6558.5392 250.0292 -120699.9455 1483.5877 0.0000 0.0000 32051.9029 -64939.0417 312.1166 -64714.9494 -64716.3021 312.1444 74.3646 112.3890 459234.9259 5.3943 4.9186 PRESSURE: 562150 -81.3004 184.472 396.544 184.472 -132.284 -59.2064 396.544 -59.2064 325.863 GPRESSURE: 562150 -0.0796396 198.321 330.527 241.784 -54.05 109.946 491.38 -100.749 240.261 PRESSAVG: 562150 -69.7386 71.3959 111.861 71.3959 -15.2061 -29.2834 111.861 -29.2834 -74.673 GPRESSAVG: 562150 -64.4093 76.676 117.861 82.776 -19.226 -39.1839 114.168 -22.1601 -75.8222 ENERGY: 562150 2959.3151 12567.4324 6579.2970 263.6931 -120447.6628 1338.8187 0.0000 0.0000 31884.2267 -64854.8797 310.4838 -64631.9585 -64633.2826 312.0357 37.4262 62.0439 459591.4450 -53.2059 -53.1525 PRESSURE: 562200 33.3479 -40.6139 117.133 -40.6139 -474.79 -375.813 117.133 -375.813 -211.91 GPRESSURE: 562200 96.5708 -393.748 97.0526 15.5895 -433.269 -378.765 32.8982 -293.989 -228.474 PRESSAVG: 562200 5.32934 8.31942 132.158 8.31942 -60.0835 18.0793 132.158 18.0793 143.214 GPRESSAVG: 562200 4.30186 11.1777 128.696 -11.2291 -57.9275 21.1779 135.737 19.9812 140.24 ENERGY: 562200 2954.4112 12465.9347 6605.0143 275.3257 -120532.3845 1372.8942 0.0000 0.0000 31964.6882 -64894.1164 311.2673 -64673.2196 -64663.6984 312.6159 -217.7839 -188.3907 459098.4058 29.4867 28.8714 PRESSURE: 562250 234.958 -311.557 -55.9255 -311.557 203.508 -280.347 -55.9255 -280.347 42.4418 GPRESSURE: 562250 123.258 -347.065 -5.02284 -147.899 240.56 -180.559 -207.631 -290.289 180.601 PRESSAVG: 562250 -60.1826 54.6558 72.7085 54.6558 64.4964 1.78403 72.7085 1.78403 -20.2829 GPRESSAVG: 562250 -63.3524 55.6767 71.7893 51.0197 61.998 12.1125 52.4358 -3.16477 -17.7662 ENERGY: 562250 2921.5644 12496.2095 6511.9059 278.5119 -120746.4065 1468.4757 0.0000 0.0000 32107.2695 -64962.4697 312.6558 -64738.6577 -64740.4161 312.1203 160.3023 181.4732 459044.9717 -5.3230 -6.3735 PRESSURE: 562300 -460.548 184.491 77.4977 184.491 -137.979 181.379 77.4977 181.379 -354.66 GPRESSURE: 562300 -440.064 66.7077 154.237 74.6013 -54.6714 355.396 83.6006 127.984 -440.831 PRESSAVG: 562300 -35.8742 17.863 -36.8191 17.863 64.844 -7.55251 -36.8191 -7.55251 35.7573 GPRESSAVG: 562300 -25.9233 13.0017 -36.5208 27.8088 61.0732 -5.5365 -21.3079 -3.89226 28.7609 ENERGY: 562300 2928.9160 12614.3844 6516.8215 263.2659 -120229.0207 891.6767 0.0000 0.0000 32072.1390 -64941.8172 312.3137 -64717.7404 -64722.4518 312.2830 -317.7292 -311.8557 459491.8758 21.5757 21.3036 PRESSURE: 562350 222.287 373.449 -88.7553 373.449 198.004 -150.903 -88.7553 -150.903 -134.494 GPRESSURE: 562350 157.496 302.074 -149.75 229.216 248.499 -177.677 -194.834 -154.761 -68.4907 PRESSAVG: 562350 20.7662 -26.9903 -144.053 -26.9903 60.3658 -68.1232 -144.053 -68.1232 -12.1039 GPRESSAVG: 562350 14.3966 -19.2618 -155.26 -44.6487 60.2686 -80.5432 -148.563 -64.6021 -6.12017 ENERGY: 562350 2933.0769 12512.3321 6510.1245 269.3897 -120711.6965 1436.1795 0.0000 0.0000 32120.3458 -64930.2480 312.7831 -64708.0534 -64703.1112 312.2988 95.2656 112.5014 458146.9500 23.0094 22.8484 LDB: TIME 1708.94 LOAD: AVG 2.57318 MAX 2.67819 PROXIES: TOTAL 426 MAXPE 7 MAXPATCH 8 None 0.654963 LDB: TIME 1708.94 LOAD: AVG 2.57318 MAX 2.62462 PROXIES: TOTAL 446 MAXPE 9 MAXPATCH 9 Refine 0.654963 PRESSURE: 562400 53.1407 -59.8692 -279.383 -59.8692 334.17 -124.576 -279.383 -124.576 767.514 GPRESSURE: 562400 203.956 -88.6105 -329.797 -54.0568 390.706 2.82838 -345.034 -161.109 657.527 PRESSAVG: 562400 24.4807 62.5578 -154.581 62.5578 -6.70551 -31.4025 -154.581 -31.4025 -0.0495231 GPRESSAVG: 562400 29.4509 61.4909 -155.912 66.128 -8.05833 -16.4539 -167.134 -33.0309 -0.738876 ENERGY: 562400 2865.6621 12498.8125 6572.6914 277.7679 -120833.9244 1555.9806 0.0000 0.0000 32069.1703 -64993.8395 312.2848 -64771.5747 -64769.5796 312.1580 384.9414 417.3963 458697.0915 5.9086 6.8846 PRESSURE: 562450 -139.044 270.912 -44.5846 270.912 -185.065 173.636 -44.5846 173.636 -151.945 GPRESSURE: 562450 -99.6543 322.387 10.749 214.538 -122.845 176.676 22.1962 225.651 -138.107 PRESSAVG: 562450 17.4926 -41.1483 -92.61 -41.1483 -55.9564 -50.8229 -92.61 -50.8229 -1.86817 GPRESSAVG: 562450 27.4142 -35.4077 -94.2979 -43.4896 -54.6774 -52.9805 -74.3055 -45.7513 -7.68288 ENERGY: 562450 2922.8811 12500.3588 6552.6084 272.6974 -120525.4925 1241.8390 0.0000 0.0000 32119.2395 -64915.8684 312.7723 -64690.9632 -64698.3333 311.9300 -158.6846 -120.2022 459375.2781 -13.4440 -11.6487 PRESSURE: 562500 284.873 -234.368 236.486 -234.368 235.778 -35.7107 236.486 -35.7107 -126.71 GPRESSURE: 562500 275.038 -121.705 230.172 -340.304 341.568 -162.858 26.5541 33.6625 -116.559 PRESSAVG: 562500 52.3062 -90.0821 7.11042 -90.0821 -102.368 90.3718 7.11042 90.3718 -35.431 GPRESSAVG: 562500 46.9883 -91.6635 4.14405 -92.4786 -96.8864 92.9604 11.7458 84.6082 -33.86 TIMING: 562500 CPU: 1705.58, 0.0281102/step Wall: 1705.58, 0.0281102/step, 1.47969 hours remaining, 81496 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: 562500 2924.2749 12555.2385 6565.3584 271.1850 -120561.4478 1326.3076 0.0000 0.0000 31962.4215 -64956.6619 311.2453 -64731.0331 -64742.0944 311.8791 131.3138 166.6825 459147.1436 -28.4976 -27.9194 PRESSURE: 562550 -351.436 -136.766 48.236 -136.766 315.772 -65.7298 48.236 -65.7298 -67.8299 GPRESSURE: 562550 -293.934 26.0404 104.143 19.0209 337.738 -108.566 80.1777 -34.629 -44.2852 PRESSAVG: 562550 -15.3417 21.3497 -123.616 21.3497 91.9492 124.525 -123.616 124.525 125.628 GPRESSAVG: 562550 -16.9372 21.8722 -120.536 16.2435 90.3149 124.076 -131.167 124.814 133.142 ENERGY: 562550 2901.1910 12444.3713 6534.0245 263.4646 -120650.2527 1379.3901 0.0000 0.0000 32235.0256 -64892.7855 313.8999 -64670.5017 -64670.0706 312.5787 -34.4981 -0.1607 458448.6114 67.4119 68.8399 PRESSURE: 562600 33.9913 58.9471 -84.7874 58.9471 60.1038 -188.056 -84.7874 -188.056 210.573 GPRESSURE: 562600 29.4813 -21.0397 -70.1969 217.778 141.579 -250.77 -30.9638 -329.828 225.821 PRESSAVG: 562600 8.9117 -89.4916 -43.9025 -89.4916 -49.0334 10.3223 -43.9025 10.3223 -94.7984 GPRESSAVG: 562600 13.581 -95.2132 -48.5611 -80.9057 -48.4197 9.47414 -31.3917 6.49714 -102.899 ENERGY: 562600 2850.1454 12578.4964 6551.1707 285.2203 -120551.4167 1418.9898 0.0000 0.0000 32095.8698 -64771.5243 312.5448 -64545.6384 -64558.3627 312.4628 101.5560 132.2940 459431.8482 -44.9734 -45.9124 PRESSURE: 562650 -33.9634 174.476 -342.624 174.476 41.918 100.055 -342.624 100.055 528.807 GPRESSURE: 562650 -42.7145 154.79 -476.685 192.349 82.0985 157.379 -313.329 115.132 496.183 PRESSAVG: 562650 -28.5739 36.618 -120.492 36.618 -5.43171 145.403 -120.492 145.403 42.8705 GPRESSAVG: 562650 -31.8943 46.1418 -114.129 30.51 4.60033 141.416 -121.366 151.84 37.2042 ENERGY: 562650 2846.6280 12521.9585 6548.7239 243.9692 -120342.0143 1209.7833 0.0000 0.0000 32011.7108 -64959.2406 311.7252 -64731.0973 -64748.1883 312.4686 178.9205 178.5223 458241.3898 2.9550 3.3034 PRESSURE: 562700 359.816 -70.2554 -428.208 -70.2554 -27.5065 -64.1292 -428.208 -64.1292 -453.21 GPRESSURE: 562700 312.43 -81.0554 -435.946 97.7393 -56.9334 -91.3885 -330.309 48.9184 -297.755 PRESSAVG: 562700 42.6616 -65.3648 -159.8 -65.3648 -61.0255 208.434 -159.8 208.434 58.2806 GPRESSAVG: 562700 48.7073 -64.5487 -158.515 -68.6036 -71.1713 213.569 -154.543 206.746 66.2047 ENERGY: 562700 2856.7421 12521.6064 6499.2890 267.1089 -120586.3996 1377.6876 0.0000 0.0000 32055.2233 -65008.7423 312.1490 -64785.8725 -64784.7261 312.4663 -40.3001 -14.0862 458087.7300 13.3056 14.5802 PRESSURE: 562750 137.454 83.0756 84.8949 83.0756 -343.068 -314.405 84.8949 -314.405 -84.641 GPRESSURE: 562750 154.063 214.333 33.6028 108.457 -399.278 -222.059 -23.6199 -306.603 -6.1415 PRESSAVG: 562750 49.428 -105.3 -55.6274 -105.3 42.4665 -50.9888 -55.6274 -50.9888 36.7053 GPRESSAVG: 562750 55.8509 -110.384 -56.3426 -98.8227 35.351 -69.1398 -60.8481 -32.0264 37.7183 ENERGY: 562750 2902.1418 12500.4968 6454.6302 255.1582 -120441.6527 1208.1731 0.0000 0.0000 32107.8711 -65013.1815 312.6616 -64792.3001 -64785.7631 312.3438 -96.7515 -83.7853 459138.1074 42.8666 42.9734 PRESSURE: 562800 -64.1263 81.1182 -139.048 81.1182 140.007 46.9144 -139.048 46.9144 121.579 GPRESSURE: 562800 -95.6559 127.143 -120.27 228.972 270.461 112.519 -167.454 253.756 53.7932 PRESSAVG: 562800 68.4214 11.6954 -148.191 11.6954 -118.311 102.418 -148.191 102.418 -77.7796 GPRESSAVG: 562800 55.9708 13.2761 -153.841 11.9805 -100.505 121.026 -137.512 88.1208 -78.1179 ENERGY: 562800 2810.2493 12566.8054 6552.5518 281.3004 -120817.0505 1472.4224 0.0000 0.0000 32007.3688 -65126.3525 311.6830 -64901.1149 -64911.4136 312.0101 65.8202 76.1995 458613.3703 -42.5563 -40.8841 PRESSURE: 562850 22.6931 341.007 463.26 341.007 212.741 197.216 463.26 197.216 -213.245 GPRESSURE: 562850 52.8559 304.117 421.244 335.135 161.959 149.508 394.574 87.0449 -136.754 PRESSAVG: 562850 -111.124 12.2049 71.927 12.2049 123.615 130.501 71.927 130.501 -77.1568 GPRESSAVG: 562850 -109.368 3.15931 84.4755 6.45435 114.929 118.107 61.4058 131.117 -71.7483 ENERGY: 562850 2802.3001 12497.0521 6509.2956 234.6480 -120642.4228 1370.1639 0.0000 0.0000 31936.2514 -65292.7117 310.9904 -65072.2214 -65064.8158 310.8875 7.3964 26.0201 459211.6203 -21.5552 -22.0625 PRESSURE: 562900 -177.719 45.6008 -7.55115 45.6008 -83.913 -0.285397 -7.55115 -0.285397 -82.5424 GPRESSURE: 562900 -222.767 39.4164 -105.093 163.48 -33.9139 -92.1204 92.4298 -12.349 13.8226 PRESSAVG: 562900 54.8244 -19.2093 0.334547 -19.2093 50.7768 74.6212 0.334547 74.6212 -16.0401 GPRESSAVG: 562900 52.2886 -20.3145 -18.8619 -19.2622 54.4489 81.0511 0.101145 63.3994 -12.0809 ENERGY: 562900 2857.8450 12512.2248 6517.6246 271.0620 -120437.0829 1151.7405 0.0000 0.0000 31855.7463 -65270.8399 310.2065 -65049.1395 -65047.9133 310.4464 -114.7247 -80.9527 459057.2335 29.8537 31.5522 PRESSURE: 562950 159.639 86.9933 -236.102 86.9933 336.88 90.2588 -236.102 90.2588 550.929 GPRESSURE: 562950 309.716 -51.9299 -313.501 -34.4317 247.825 27.155 -171.389 222.422 553.759 PRESSAVG: 562950 96.8715 -82.8331 -107.657 -82.8331 -63.5417 34.5733 -107.657 34.5733 -42.5545 GPRESSAVG: 562950 93.0563 -81.4719 -92.1629 -82.5169 -61.6853 38.7155 -111.151 44.3636 -41.7332 ENERGY: 562950 2878.8746 12513.7004 6531.5613 260.2321 -120999.0515 1546.7992 0.0000 0.0000 31901.5800 -65366.3038 310.6528 -65143.1930 -65146.0856 310.6913 349.1495 370.4331 458061.6100 -3.0749 -3.4541 PRESSURE: 563000 238.941 -76.1988 -54.7375 -76.1988 -277.264 132.004 -54.7375 132.004 198.241 GPRESSURE: 563000 299.375 -84.5422 -128.26 -205.67 -220.521 151.751 131.32 16.048 167.942 PRESSAVG: 563000 -9.47358 -5.94203 -63.0426 -5.94203 -21.7672 84.662 -63.0426 84.662 44.8545 GPRESSAVG: 563000 -7.95144 -10.6584 -71.7332 -11.4187 -21.6147 86.6396 -60.1623 83.1663 42.4869 TIMING: 563000 CPU: 1719.65, 0.0281284/step Wall: 1719.65, 0.0281284/step, 1.47674 hours remaining, 81668 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: 563000 2877.9337 12626.4465 6530.0304 260.7954 -121040.5218 1483.6545 0.0000 0.0000 31845.2043 -65416.4571 310.1038 -65191.2774 -65201.0508 310.3471 53.3063 82.2654 458181.5037 4.5379 4.3069 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 563000 WRITING COORDINATES TO DCD FILE AT STEP 563000 WRITING COORDINATES TO RESTART FILE AT STEP 563000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 563000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 563050 -161.863 -373.225 -96.6863 -373.225 -209.725 -61.8679 -96.6863 -61.8679 -24.2567 GPRESSURE: 563050 -174.708 -371.724 -148.642 -332.592 -182.223 -74.0742 -118.981 8.83094 -35.6547 PRESSAVG: 563050 61.4901 -78.2872 -93.1734 -78.2872 24.3988 -42.213 -93.1734 -42.213 86.5079 GPRESSAVG: 563050 63.1544 -74.7341 -80.2118 -75.6957 24.3914 -52.0239 -92.0425 -43.0853 88.109 ENERGY: 563050 2934.2800 12573.9595 6552.0536 255.4971 -120743.6731 1373.9433 0.0000 0.0000 31537.0395 -65516.9002 307.1030 -65289.7770 -65309.1507 310.0799 -131.9483 -130.8618 458869.3947 57.4656 58.5516 PRESSURE: 563100 -182.524 -148.545 352.303 -148.545 144.991 0.990539 352.303 0.990539 -499.964 GPRESSURE: 563100 -54.1835 -55.9066 253.57 -96.2717 91.5147 -15.9235 331.48 29.9164 -500.409 PRESSAVG: 563100 5.13539 -20.0523 -45.3381 -20.0523 -51.3033 83.5507 -45.3381 83.5507 -73.8527 GPRESSAVG: 563100 11.0296 -1.5563 -44.659 -21.1167 -57.1607 92.2006 -52.6638 84.9499 -70.609 ENERGY: 563100 2786.8668 12508.4726 6450.0416 276.6246 -120786.3364 1253.0764 0.0000 0.0000 31865.4842 -65645.7701 310.3013 -65427.4361 -65414.7268 309.3295 -179.1654 -154.3594 458480.5319 -40.0069 -38.9134 PRESSURE: 563150 -67.4607 82.4757 -225.694 82.4757 -607.371 -255.155 -225.694 -255.155 328.414 GPRESSURE: 563150 -41.0504 151.676 -269.25 -17.0614 -429.261 -231.124 -213.805 -207.295 210.819 PRESSAVG: 563150 -18.2594 -120.053 -94.9364 -120.053 47.5439 51.4178 -94.9364 51.4178 62.4775 GPRESSAVG: 563150 -20.1721 -138.398 -100.438 -117.85 60.1344 49.1966 -80.9247 50.2312 53.0147 ENERGY: 563150 2852.8619 12400.6411 6530.8986 254.3169 -120511.1137 1192.7789 0.0000 0.0000 31778.6447 -65500.9717 309.4557 -65285.2583 -65265.4979 308.6775 -115.4726 -86.4976 459116.7102 30.5873 30.9923 PRESSURE: 563200 269.378 -142.66 80.0451 -142.66 -120.823 211.291 80.0451 211.291 570.575 GPRESSURE: 563200 343.122 -103.389 67.8827 -93.4171 -168.24 195.68 216.239 175.888 607.016 PRESSAVG: 563200 56.2847 -14.2965 -32.0895 -14.2965 -161.765 -41.476 -32.0895 -41.476 -1.99748 GPRESSAVG: 563200 62.071 -5.50611 -30.8233 -15.1053 -172.69 -43.5445 -36.4715 -45.8306 0.114581 ENERGY: 563200 2917.5416 12395.2918 6524.8181 231.9010 -121152.0860 1470.5065 0.0000 0.0000 31949.6492 -65662.3779 311.1209 -65445.1286 -65431.2813 309.3996 239.7098 260.6324 458914.4643 -35.8261 -36.8347 PRESSURE: 563250 194.051 -253.177 -260.117 -253.177 612.854 -240.551 -260.117 -240.551 304.448 GPRESSURE: 563250 319.031 -225.016 -190.311 -86.9555 641.896 -186.354 -58.4421 -222.859 277.881 PRESSAVG: 563250 40.4322 -56.6138 -51.7462 -56.6138 36.7243 55.0227 -51.7462 55.0227 -80.8382 GPRESSAVG: 563250 34.8683 -70.3925 -45.7917 -43.4492 43.5497 65.1009 -49.5066 56.2916 -78.4554 ENERGY: 563250 2887.4471 12377.0232 6552.7747 245.5076 -121340.9195 1770.0379 0.0000 0.0000 31946.3033 -65561.8258 311.0883 -65344.7841 -65330.9777 309.6905 370.4512 412.9359 458000.5621 -1.2272 -0.0124 PRESSURE: 563300 -194.597 -506.106 -367.497 -506.106 -184.858 -160.689 -367.497 -160.689 -416.048 GPRESSURE: 563300 -103.001 -529.673 -531.057 -473.225 -208.904 -84.3332 -415.9 -208.394 -445.855 PRESSAVG: 563300 104.22 -116.055 -99.5822 -116.055 65.4818 6.17136 -99.5822 6.17136 -20.1308 GPRESSAVG: 563300 111.298 -116.27 -105.474 -121.311 62.7701 7.08808 -103.769 3.1874 -25.1613 ENERGY: 563300 2875.5403 12284.9888 6531.8138 255.8006 -121107.0825 1497.0286 0.0000 0.0000 32054.0027 -65607.9076 312.1371 -65386.5611 -65386.4016 310.4336 -265.1676 -252.5865 459435.7353 49.8568 49.6355 PRESSURE: 563350 44.1315 -250.44 113.342 -250.44 20.8788 -164.783 113.342 -164.783 -132.484 GPRESSURE: 563350 203.882 -129.982 125.889 -237.318 84.6926 -115.266 151.651 -50.9964 -268.702 PRESSAVG: 563350 -6.64493 -41.5703 -52.7283 -41.5703 -95.8936 78.1356 -52.7283 78.1356 -9.08947 GPRESSAVG: 563350 -7.26022 -28.0932 -41.5402 -48.9664 -96.2816 74.4097 -66.3673 77.051 -13.7829 ENERGY: 563350 2861.1227 12390.6493 6498.2507 263.3186 -120962.1582 1580.0131 0.0000 0.0000 31788.9390 -65579.8649 309.5559 -65358.2730 -65362.5649 310.3152 -22.4911 6.6242 459553.2314 -37.2093 -39.1082 PRESSURE: 563400 45.1793 -153.903 -16.3893 -153.903 54.2911 88.2584 -16.3893 88.2584 137.475 GPRESSURE: 563400 95.9419 -216.495 -8.49411 -111.133 91.7942 26.0705 -42.1399 118.302 78.0748 PRESSAVG: 563400 -25.5145 -9.95456 -82.5033 -9.95456 11.6876 -29.4149 -82.5033 -29.4149 -27.7745 GPRESSAVG: 563400 -28.502 -20.9172 -98.3349 8.62163 15.1791 -23.561 -74.5527 -31.3323 -32.0534 ENERGY: 563400 2866.7930 12459.5795 6551.9361 242.2103 -120950.2470 1350.9620 0.0000 0.0000 31983.7006 -65495.0655 311.4525 -65274.9114 -65272.3706 309.4316 78.9816 88.6036 460120.6559 -13.8671 -15.1254 PRESSURE: 563450 156.676 86.6394 28.1965 86.6394 -106.325 136.351 28.1965 136.351 16.7235 GPRESSURE: 563450 257.13 3.95415 23.9883 5.0718 -63.3428 78.7188 -193.107 -4.34573 -75.3861 PRESSAVG: 563450 16.268 -105.324 -1.52094 -105.324 -46.0152 5.76578 -1.52094 5.76578 54.8624 GPRESSAVG: 563450 16.9763 -98.5558 2.0526 -120.519 -49.4707 -11.3047 4.40046 8.54631 53.7165 ENERGY: 563450 2911.2714 12471.0106 6513.9053 276.6320 -120956.4514 1606.3406 0.0000 0.0000 31728.6277 -65448.6638 308.9686 -65227.9489 -65224.9944 309.9616 22.3582 39.4670 459575.6872 8.3717 7.0740 PRESSURE: 563500 178.663 66.7685 187.859 66.7685 187.752 -190.466 187.859 -190.466 114.625 GPRESSURE: 563500 192.079 -64.3045 138.681 98.7084 240.195 -121.693 190.601 -43.8641 131.58 PRESSAVG: 563500 -3.70438 20.9511 14.9907 20.9511 9.63364 51.0147 14.9907 51.0147 -73.6048 GPRESSAVG: 563500 -12.1303 30.4893 7.02082 28.4634 11.8964 53.4113 8.3272 52.1045 -59.4512 TIMING: 563500 CPU: 1733.57, 0.0278485/step Wall: 1733.57, 0.0278485/step, 1.45818 hours remaining, 81493 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: 563500 2881.3753 12492.2619 6551.3873 263.9065 -120954.9798 1565.4955 0.0000 0.0000 31768.5560 -65431.9973 309.3574 -65209.7816 -65212.2470 310.1491 160.3465 187.9509 459706.0418 -22.5585 -19.8950 PRESSURE: 563550 -276.412 145.854 -28.8326 145.854 -362.945 171.389 -28.8326 171.389 -200.714 GPRESSURE: 563550 -277.201 21.4986 7.67475 97.902 -236.506 318.807 40.4161 142.508 -275.538 PRESSAVG: 563550 34.1287 47.3693 -140.894 47.3693 -12.8137 36.7047 -140.894 36.7047 73.05 GPRESSAVG: 563550 41.2966 46.8259 -136.685 33.1967 -7.03167 42.7637 -122.016 46.5189 62.0133 ENERGY: 563550 2917.1444 12417.0160 6516.2793 251.5093 -120696.2635 1307.6593 0.0000 0.0000 31977.9151 -65308.7402 311.3962 -65084.5384 -65094.8005 310.6216 -280.0236 -263.0819 459996.8826 31.4550 32.0928 PRESSURE: 563600 -185.527 17.1821 -88.9204 17.1821 173.95 -102.307 -88.9204 -102.307 -271.445 GPRESSURE: 563600 -79.1519 -7.76744 -180.369 -45.5018 114.689 29.6688 96.2378 -125.156 -194.689 PRESSAVG: 563600 27.4306 -11.1297 116.501 -11.1297 112.868 66.986 116.501 66.986 -1.93012 GPRESSAVG: 563600 22.9486 -26.7275 125.795 2.90726 108.259 66.4649 91.6224 56.4204 2.92875 ENERGY: 563600 2912.4208 12580.8577 6537.4587 265.3757 -120887.8562 1360.6531 0.0000 0.0000 31977.4003 -65253.6899 311.3911 -65031.8452 -65031.9150 311.6079 -94.3405 -53.0506 459582.6515 46.1229 44.7122 PRESSURE: 563650 57.3737 -251.621 1.26065 -251.621 269.642 -69.0292 1.26065 -69.0292 161.277 GPRESSURE: 563650 80.234 -299.39 35.149 -300.801 228.524 -158.318 136.11 34.839 253.148 PRESSAVG: 563650 83.4342 -74.7823 -78.3584 -74.7823 8.03013 -37.0666 -78.3584 -37.0666 -35.8666 GPRESSAVG: 563650 81.9457 -71.3575 -72.6416 -85.6822 8.88337 -37.6832 -71.3841 -36.9558 -38.3939 ENERGY: 563650 2891.2575 12422.9673 6555.8257 258.6905 -120510.3827 1492.3621 0.0000 0.0000 31798.1338 -65091.1459 309.6455 -64864.6490 -64882.3294 310.8198 162.7640 187.3020 458444.3920 18.5326 17.4784 PRESSURE: 563700 -472.241 76.0777 -350.79 76.0777 7.25992 -62.4001 -350.79 -62.4001 -31.1628 GPRESSURE: 563700 -449.464 129.89 -455.364 -62.5301 49.0176 -48.5553 -305.917 -209.812 14.1 PRESSAVG: 563700 60.3591 -65.3988 -98.3731 -65.3988 -96.7041 1.7789 -98.3731 1.7789 5.46658 GPRESSAVG: 563700 60.807 -62.4252 -106.332 -53.7359 -99.9246 -6.66553 -103.525 7.20856 6.36799 ENERGY: 563700 2877.7323 12323.9280 6544.4519 262.4870 -120492.6609 1274.3624 0.0000 0.0000 32180.6646 -65029.0346 313.3705 -64806.7261 -64805.8586 310.8010 -165.3813 -128.7823 458604.2390 -10.2928 -10.9165 PRESSURE: 563750 -355.096 73.1545 150.105 73.1545 -151.437 2.98126 150.105 2.98126 -79.9189 GPRESSURE: 563750 -276.445 67.9483 -20.6371 -79.0003 -177.279 70.2238 280.548 -61.203 -36.8345 PRESSAVG: 563750 2.34847 64.3346 -113.689 64.3346 15.9278 -139.932 -113.689 -139.932 0.795244 GPRESSAVG: 563750 3.50076 67.0104 -113.605 47.9887 15.5796 -146.443 -107.888 -149.358 -1.88408 ENERGY: 563750 2906.7680 12615.2183 6531.5521 257.6121 -120554.5063 1184.0378 0.0000 0.0000 31942.3336 -65116.9843 311.0497 -64896.2295 -64885.7701 310.6689 -195.4839 -163.5194 459151.0706 6.3572 5.7321 PRESSURE: 563800 -319.695 200.948 232.872 200.948 -31.0133 -160.138 232.872 -160.138 -17.7964 GPRESSURE: 563800 -300.92 284.326 258.15 396.323 -78.9901 -153.469 184.486 -250.642 60.5303 PRESSAVG: 563800 -82.978 -20.2558 32.4743 -20.2558 -45.4539 29.2847 32.4743 29.2847 6.51866 GPRESSAVG: 563800 -89.8366 -16.9071 20.9079 -15.8529 -43.1589 33.2524 31.9118 33.9721 15.6013 ENERGY: 563800 2888.9514 12615.5944 6466.7973 273.5814 -120752.7425 1327.8117 0.0000 0.0000 31997.6398 -65182.3665 311.5882 -64960.9710 -64954.4664 311.1746 -122.8349 -106.4599 459190.0658 -40.6378 -39.1314 PRESSURE: 563850 86.1984 72.0522 -424.566 72.0522 273.663 -139.809 -424.566 -139.809 223.261 GPRESSURE: 563850 160.908 86.7764 -327.141 113.998 239.767 -393.904 -250.201 -95.3967 258.717 PRESSAVG: 563850 23.5686 55.0986 -15.6375 55.0986 10.4202 3.40945 -15.6375 3.40945 -3.94879 GPRESSAVG: 563850 14.503 44.4104 -3.37154 68.1833 12.0672 4.40003 -15.1279 8.39447 -1.38163 ENERGY: 563850 2899.6263 12507.5577 6526.6077 256.8274 -120738.8521 1384.0762 0.0000 0.0000 31906.5028 -65257.6541 310.7007 -65033.0631 -65037.1806 311.0473 194.3744 219.7975 460368.0273 10.0133 8.3962 PRESSURE: 563900 230.709 47.8984 201.057 47.8984 27.2696 157.999 201.057 157.999 -391.066 GPRESSURE: 563900 283.594 10.6367 80.9762 90.8326 -44.9957 60.0856 123.335 159.407 -328.241 PRESSAVG: 563900 -17.9157 42.3953 -33.7405 42.3953 -104.557 -24.0575 -33.7405 -24.0575 -7.94478 GPRESSAVG: 563900 -9.04694 35.8417 -36.928 26.1835 -101.402 -18.5192 -30.752 -25.3554 -16.1341 ENERGY: 563900 2956.8014 12432.2009 6509.1806 262.2568 -120878.4313 1409.7127 0.0000 0.0000 31984.0517 -65324.2271 311.4559 -65099.8367 -65103.7644 309.9993 -44.3627 -29.8811 459458.0611 -43.4726 -42.1943 PRESSURE: 563950 -79.5663 -386.831 -164.638 -386.831 -74.2327 -135.022 -164.638 -135.022 -17.0248 GPRESSURE: 563950 -39.4723 -354.084 -87.5648 -500.029 68.6229 -171.487 -205.029 -102.097 -98.5364 PRESSAVG: 563950 33.6824 -19.392 114.228 -19.392 45.4819 103.952 114.228 103.952 21.8404 GPRESSAVG: 563950 31.9776 -15.3569 112.142 -21.924 43.3717 103.528 104.54 96.8211 24.931 ENERGY: 563950 2894.7043 12414.2694 6507.0579 267.5591 -120860.5449 1389.9815 0.0000 0.0000 31891.0940 -65495.8785 310.5507 -65276.4404 -65262.1377 310.1602 -56.9413 -23.1286 459334.1309 33.6683 33.4268 WRITING COORDINATES TO DCD FILE AT STEP 564000 WRITING COORDINATES TO RESTART FILE AT STEP 564000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 564000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 564000 339.159 -375.116 105.789 -375.116 -259.729 196.096 105.789 196.096 -104.753 GPRESSURE: 564000 344.881 -259.554 160.356 -334.273 -406.256 216.415 43.9611 201.818 96.0427 PRESSAVG: 564000 20.4865 -81.9777 -32.6592 -81.9777 -35.9938 78.6429 -32.6592 78.6429 -76.1186 GPRESSAVG: 564000 18.6694 -67.8752 -37.1536 -80.5647 -36.0708 76.3685 -22.3589 86.28 -74.3568 TIMING: 564000 CPU: 1747.63, 0.0281194/step Wall: 1747.63, 0.0281194/step, 1.46846 hours remaining, 81624 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: 564000 2944.5624 12600.8788 6490.3185 267.8831 -120950.8982 1437.3423 0.0000 0.0000 31783.0110 -65426.9021 309.4982 -65199.2654 -65216.4048 309.9397 -8.4410 11.5560 459061.6331 -30.5420 -30.5860 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 564000 PRESSURE: 564050 62.1519 -280.356 -467.285 -280.356 268.068 -75.5677 -467.285 -75.5677 151.521 GPRESSURE: 564050 127.853 -187.15 -467.089 -104.921 288.157 150.545 -378.567 -156.797 137.247 PRESSAVG: 564050 34.3045 -102.306 -10.5853 -102.306 -85.6102 -69.0637 -10.5853 -69.0637 10.463 GPRESSAVG: 564050 36.2979 -108.051 -5.16904 -80.4958 -87.2127 -76.5731 -11.9051 -67.0435 6.64967 ENERGY: 564050 2847.9317 12495.0358 6486.3406 254.0557 -120781.8324 1426.9877 0.0000 0.0000 31794.6580 -65476.8229 309.6116 -65257.6233 -65243.9913 309.0671 160.5802 184.4188 459363.0307 -13.6143 -14.7550 PRESSURE: 564100 25.0645 213.12 208.704 213.12 -88.3471 272.322 208.704 272.322 166.3 GPRESSURE: 564100 -46.8297 55.5264 225.046 138.048 87.5626 311.785 206.76 188.107 194.629 PRESSAVG: 564100 36.3981 -36.1109 0.0220407 -36.1109 23.1194 93.101 0.0220407 93.101 35.3473 GPRESSAVG: 564100 30.9018 -38.1678 10.9656 -50.3138 25.276 107.816 -2.87606 71.3643 37.7931 ENERGY: 564100 2848.7406 12660.4067 6512.7348 257.8390 -121019.1727 1441.8083 0.0000 0.0000 31870.5523 -65427.0910 310.3507 -65202.9915 -65208.5165 310.3348 34.3391 78.4538 459296.8352 31.6216 31.3236 PRESSURE: 564150 382.813 -58.65 -307.248 -58.65 -213.21 -41.9972 -307.248 -41.9972 -265.699 GPRESSURE: 564150 387.308 -12.7757 -336.339 -100.056 -250.821 5.29153 -246.327 -25.9334 -265.649 PRESSAVG: 564150 124.542 -77.4574 -65.2366 -77.4574 -107.993 -35.8169 -65.2366 -35.8169 -15.2764 GPRESSAVG: 564150 113.344 -79.7747 -74.9453 -76.0256 -99.89 -50.8513 -63.4232 -19.1764 -17.9626 ENERGY: 564150 2932.3665 12352.3059 6491.4403 269.6607 -120867.5691 1473.7792 0.0000 0.0000 31796.7009 -65551.3157 309.6315 -65329.8504 -65326.6660 309.5174 -32.0321 -43.0536 459081.8297 0.4244 -1.5027 PRESSURE: 564200 -56.9135 -306.116 -265.228 -306.116 -211.977 -44.2059 -265.228 -44.2059 332.635 GPRESSURE: 564200 -24.5989 -212.89 -65.8693 -186.859 -250.474 -101.86 -227.825 -21.383 383.104 PRESSAVG: 564200 -16.9122 -120.1 -14.7674 -120.1 87.2351 -89.4768 -14.7674 -89.4768 -16.2217 GPRESSAVG: 564200 -10.2226 -106.371 -12.1586 -115.218 79.401 -91.126 1.85132 -89.2178 -17.5627 ENERGY: 564200 2876.3693 12505.5326 6490.7014 244.9182 -121015.6359 1577.5456 0.0000 0.0000 31743.7189 -65576.8499 309.1156 -65353.8738 -65357.6722 309.8050 21.2482 36.0104 459614.0246 18.0337 17.2052 PRESSURE: 564250 -330.337 -41.0678 60.6557 -41.0678 -99.8294 87.5095 60.6557 87.5095 -4.13431 GPRESSURE: 564250 -308.191 24.8869 -174.648 -221.275 -122.06 112.145 190.193 81.2752 70.4433 PRESSAVG: 564250 31.2887 19.5662 -50.5333 19.5662 -12.1224 -16.0303 -50.5333 -16.0303 64.9433 GPRESSAVG: 564250 31.6921 21.9826 -57.4559 10.4624 -4.91369 -2.86789 -58.6067 -17.137 56.4338 ENERGY: 564250 2881.3259 12457.7645 6515.3863 242.6086 -120746.9951 1297.6273 0.0000 0.0000 31758.1066 -65594.1760 309.2557 -65368.2630 -65381.0168 309.1672 -144.7670 -119.9360 460031.3911 28.0365 27.7374 PRESSURE: 564300 -369.919 23.1364 -96.1567 23.1364 -3.72331 69.0548 -96.1567 69.0548 -242.968 GPRESSURE: 564300 -394.881 -47.8534 -141.585 41.2591 96.1966 42.1201 38.5303 102.563 -240.152 PRESSAVG: 564300 -17.9978 -120.607 28.4067 -120.607 72.2001 -14.1208 28.4067 -14.1208 -75.7292 GPRESSAVG: 564300 -21.1866 -134.507 28.2314 -114.024 73.6194 -9.93544 22.8661 -18.4508 -74.9019 ENERGY: 564300 2893.2253 12480.7436 6520.7887 245.0495 -121004.8893 1586.8303 0.0000 0.0000 31733.0009 -65545.2510 309.0112 -65323.8584 -65321.1908 309.5506 -205.5368 -179.6123 459476.6417 -7.1756 -7.4897 PRESSURE: 564350 -294.947 -88.6158 -52.5572 -88.6158 -276.5 129.921 -52.5572 129.921 -158.487 GPRESSURE: 564350 -247.704 -3.22258 -34.8976 2.50114 -345.119 130.395 -95.7052 175.164 -29.5618 PRESSAVG: 564350 -16.9537 -76.7405 -109.183 -76.7405 -140.061 -101.824 -109.183 -101.824 9.40527 GPRESSAVG: 564350 -9.352 -69.4743 -102.996 -81.0605 -141.302 -108.879 -96.7938 -95.8844 8.21461 ENERGY: 564350 2869.1404 12400.3536 6522.7014 257.9503 -120678.0326 1309.4992 0.0000 0.0000 31766.3496 -65552.0379 309.3360 -65326.1292 -65340.6766 309.7620 -243.3117 -207.4616 459355.4557 -49.2032 -47.4799 PRESSURE: 564400 5.68831 -246.253 -24.6947 -246.253 34.2202 154.91 -24.6947 154.91 69.1738 GPRESSURE: 564400 8.53614 -307.831 -42.3839 -43.8601 76.0776 256.917 -74.3231 314.935 135.906 PRESSAVG: 564400 32.0586 61.6008 2.36162 61.6008 -7.92687 21.8567 2.36162 21.8567 -40.0931 GPRESSAVG: 564400 28.1463 65.1521 -8.96629 61.893 -9.80091 40.3541 -8.86889 29.9077 -37.5135 ENERGY: 564400 2925.0364 12444.5770 6514.4110 256.0722 -121027.1228 1384.1528 0.0000 0.0000 31916.8316 -65586.0417 310.8013 -65364.9355 -65361.9956 310.1171 36.3608 73.5067 458948.5756 -5.3204 -6.3894 PRESSURE: 564450 -340.329 -119.669 154.469 -119.669 178.771 70.5044 154.469 70.5044 184.653 GPRESSURE: 564450 -275.639 -249.073 165.878 -172.1 261.302 62.2903 136.825 -1.42812 115.739 PRESSAVG: 564450 -73.2049 -161.874 -102.161 -161.874 -18.2037 148.766 -102.161 148.766 19.1994 GPRESSAVG: 564450 -75.6049 -160.617 -108.239 -166.173 -6.02842 136.107 -89.3229 141.567 9.96611 ENERGY: 564450 2898.8120 12357.7905 6535.9230 279.5205 -121060.0685 1564.2530 0.0000 0.0000 31903.8517 -65519.9178 310.6749 -65297.7473 -65298.3540 309.8000 7.6983 33.8007 460222.0890 -24.0697 -23.8891 PRESSURE: 564500 -93.5835 -31.9455 -29.7054 -31.9455 -329.294 355.406 -29.7054 355.406 54.1779 GPRESSURE: 564500 6.53394 -2.65548 36.0318 -100.877 -320.532 365.948 -100.773 276.957 74.5225 PRESSAVG: 564500 60.3859 118.662 137.523 118.662 -32.7762 29.443 137.523 29.443 30.5315 GPRESSAVG: 564500 66.7019 126.76 136.453 122.483 -47.8782 23.3348 135.403 27.7452 39.8065 TIMING: 564500 CPU: 1761.69, 0.0281264/step Wall: 1761.69, 0.0281264/step, 1.46492 hours remaining, 81489 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: 564500 2904.5329 12355.3463 6557.9028 288.6540 -121269.8065 1632.7441 0.0000 0.0000 31952.8718 -65577.7546 311.1523 -65356.1117 -65353.0722 310.4915 -122.8997 -79.8251 459044.5213 19.3804 19.5434 PRESSURE: 564550 -241.214 -49.1488 218.218 -49.1488 -395.907 -439.201 218.218 -439.201 32.5345 GPRESSURE: 564550 -297.247 -81.7558 120.186 -64.7959 -244.549 -396.631 215.844 -349.586 29.3916 PRESSAVG: 564550 -58.851 99.5922 -47.6592 99.5922 83.6327 -94.0118 -47.6592 -94.0118 -95.2142 GPRESSAVG: 564550 -59.852 90.8677 -35.2948 94.9705 81.0429 -81.307 -52.3933 -91.9494 -89.5614 ENERGY: 564550 2862.0463 12440.0693 6580.1428 261.9297 -120914.0098 1358.8760 0.0000 0.0000 31864.8763 -65546.0695 310.2954 -65325.1945 -65320.0086 309.8005 -201.5288 -170.8014 459622.3531 -23.4775 -22.7902 PRESSURE: 564600 -302.841 112.182 -29.1002 112.182 398.802 -315.407 -29.1002 -315.407 -148.703 GPRESSURE: 564600 -183.031 121.597 98.876 49.7506 425.445 -385.421 -22.2892 -311.725 -218.905 PRESSAVG: 564600 -24.0887 -78.129 -8.95023 -78.129 73.1958 -224.591 -8.95023 -224.591 -50.5236 GPRESSAVG: 564600 -18.9994 -80.4349 -14.1429 -67.634 86.9485 -229.739 -6.78603 -229.089 -62.5905 ENERGY: 564600 2898.0925 12493.9584 6548.7526 271.8932 -121212.9184 1628.1994 0.0000 0.0000 31891.9302 -65480.0922 310.5588 -65257.7641 -65259.9802 309.9854 -17.5804 7.8364 459685.0361 -0.4721 1.7862 PRESSURE: 564650 164.73 -68.8076 -102.152 -68.8076 395.777 74.1865 -102.152 74.1865 28.0069 GPRESSURE: 564650 57.6857 -9.26632 -122.997 50.5748 488.183 3.77918 -44.8557 110.278 121.409 PRESSAVG: 564650 6.60196 -16.9229 91.7695 -16.9229 45.5978 -6.97753 91.7695 -6.97753 87.9882 GPRESSAVG: 564650 -0.291243 2.76405 91.9856 -17.764 44.1287 -13.4369 99.2517 -12.5024 90.3483 ENERGY: 564650 2891.3008 12406.4196 6570.0471 271.1826 -121245.2695 1744.8326 0.0000 0.0000 31953.3971 -65408.0897 311.1574 -65185.2330 -65186.7749 310.6203 196.1712 222.4259 459229.0682 46.7293 44.7286 PRESSURE: 564700 -153.409 24.8162 -146.957 24.8162 329.283 236.641 -146.957 236.641 21.0476 GPRESSURE: 564700 -204.55 -47.7079 -117.656 46.2811 433.961 290.913 -169.71 350.915 30.3733 PRESSAVG: 564700 12.2577 -58.4009 -17.3279 -58.4009 -3.62747 129.698 -17.3279 129.698 6.53992 GPRESSAVG: 564700 3.41462 -72.0452 -24.4598 -57.8035 -5.09488 135.127 -25.2198 128.515 14.633 ENERGY: 564700 2880.6739 12620.5845 6575.9480 266.7246 -121183.6963 1747.6909 0.0000 0.0000 31768.9024 -65323.1720 309.3608 -65097.4986 -65106.2200 310.5066 65.6403 86.5950 459980.1734 5.0567 4.3176 PRESSURE: 564750 294.767 -296.702 144.273 -296.702 83.9116 201.847 144.273 201.847 -90.6531 GPRESSURE: 564750 254.261 -422.787 174.161 -94.7413 83.4295 213.068 273.501 216.132 25.2859 PRESSAVG: 564750 -5.55181 30.7414 -72.6804 30.7414 -57.5002 2.59514 -72.6804 2.59514 -45.1807 GPRESSAVG: 564750 2.8299 29.3346 -73.8216 21.8901 -52.6209 4.58665 -58.5547 2.42483 -52.1904 ENERGY: 564750 2931.2986 12547.7692 6540.3369 272.4997 -121154.3201 1650.6373 0.0000 0.0000 31774.6778 -65437.1005 309.4171 -65209.8806 -65223.4464 311.2624 96.0084 120.9922 459402.0154 -36.0776 -33.9938 PRESSURE: 564800 -122.136 -24.8561 -92.177 -24.8561 216.826 -66.445 -92.177 -66.445 139.55 GPRESSURE: 564800 -147.9 -48.8521 -166.91 126.495 306.15 -241.866 -132.55 58.104 99.4984 PRESSAVG: 564800 -88.4732 -63.9212 109.132 -63.9212 34.3128 61.7029 109.132 61.7029 -31.9716 GPRESSAVG: 564800 -81.2503 -55.4482 113.639 -59.875 29.1549 41.9412 114.207 69.6245 -30.1933 ENERGY: 564800 2827.4764 12528.9764 6511.2971 260.3205 -121390.2698 1723.6221 0.0000 0.0000 31917.4980 -65621.0792 310.8078 -65399.2357 -65392.4296 310.0793 78.0801 85.9160 459498.2781 -28.7106 -27.4296 PRESSURE: 564850 -419.32 76.7609 -165.749 76.7609 -290.808 -17.9933 -165.749 -17.9933 4.08864 GPRESSURE: 564850 -479.607 85.4903 -50.3184 136.434 -246.278 -16.9905 -154.624 -31.4545 40.225 PRESSAVG: 564850 -19.7867 8.33208 -95.8179 8.33208 -8.94972 16.9333 -95.8179 16.9333 11.9914 GPRESSAVG: 564850 -15.4113 10.2503 -92.2462 19.5916 -8.18801 32.1979 -90.3932 14.5343 11.7142 ENERGY: 564850 2873.6225 12522.4132 6530.7550 251.3111 -120758.6286 1144.7910 0.0000 0.0000 31822.3684 -65613.3673 309.8815 -65389.6558 -65393.2381 309.6385 -235.3465 -228.5534 460131.3430 -5.5817 -3.9617 PRESSURE: 564900 -84.2257 -146.506 208.843 -146.506 -278.515 -287.624 208.843 -287.624 -226.024 GPRESSURE: 564900 -157.353 -5.43137 258.266 -235.133 -173.287 -304.183 45.9381 -256.93 -140.264 PRESSAVG: 564900 -18.0684 61.9041 -20.6016 61.9041 40.7653 37.7551 -20.6016 37.7551 -4.69868 GPRESSAVG: 564900 -28.7779 57.0466 -18.5032 45.3564 47.9986 27.2696 -44.6524 39.7475 3.98344 ENERGY: 564900 2853.5680 12475.8555 6567.5235 277.7141 -121230.9680 1636.3824 0.0000 0.0000 31813.7657 -65606.1588 309.7977 -65384.5644 -65380.8823 308.8517 -196.2549 -156.9678 460194.2149 5.9994 7.7347 PRESSURE: 564950 44.7017 97.4526 29.2616 97.4526 -42.5919 265.268 29.2616 265.268 65.9805 GPRESSURE: 564950 155.54 240.816 -1.46304 29.5966 -74.4267 279.157 226.038 129.733 70.7539 PRESSAVG: 564950 -7.38529 40.2243 -2.08646 40.2243 81.9956 16.1946 -2.08646 16.1946 -32.7659 GPRESSAVG: 564950 5.26231 54.9763 5.47184 42.2466 65.5556 25.2809 0.10297 13.8839 -31.5572 ENERGY: 564950 2837.1856 12426.0023 6514.7574 270.3047 -120919.2344 1418.2404 0.0000 0.0000 31725.0997 -65727.6443 308.9343 -65506.7635 -65501.0938 309.1431 22.6968 50.6225 459601.4894 13.9481 13.0869 WRITING COORDINATES TO DCD FILE AT STEP 565000 WRITING COORDINATES TO RESTART FILE AT STEP 565000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 565000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 565000 -103.242 -5.25513 213.149 -5.25513 -431.54 -199.637 213.149 -199.637 134.861 GPRESSURE: 565000 -77.4517 -123.857 235.015 -63.7876 -312.152 -150.507 142.457 -200.258 82.5957 PRESSAVG: 565000 -50.4091 -12.5821 48.2726 -12.5821 -38.9624 30.9189 48.2726 30.9189 -5.20075 GPRESSAVG: 565000 -48.0473 -16.8082 51.5135 -13.46 -39.253 24.478 56.8041 27.262 -11.6779 TIMING: 565000 CPU: 1775.94, 0.0284966/step Wall: 1775.94, 0.0284966/step, 1.48024 hours remaining, 81614 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: 565000 2903.6655 12361.7435 6552.9844 270.3217 -120918.9993 1253.8677 0.0000 0.0000 31853.2014 -65723.2152 310.1817 -65500.1676 -65509.8161 309.1596 -133.3071 -102.3361 458895.8132 -31.5241 -32.9928 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 565000 PRESSURE: 565050 -25.4641 265.346 242.741 265.346 -133.203 57.0951 242.741 57.0951 342.313 GPRESSURE: 565050 -77.4324 268.262 94.9503 160.329 44.1405 101.141 170.478 49.051 288.291 PRESSAVG: 565050 119.042 -41.3738 49.4895 -41.3738 -9.76275 -77.5262 49.4895 -77.5262 72.3117 GPRESSAVG: 565050 120.287 -41.3012 41.1985 -34.9265 -1.95799 -71.0965 48.7674 -78.9058 66.373 ENERGY: 565050 2868.6073 12485.9472 6498.8736 282.3295 -120930.3543 1462.5613 0.0000 0.0000 31811.7659 -65520.2694 309.7782 -65303.4372 -65289.3301 309.5832 61.2154 84.9997 459891.4428 60.5301 61.5673 PRESSURE: 565100 -231.207 -296.042 -298.565 -296.042 356.103 -61.3543 -298.565 -61.3543 -79.6203 GPRESSURE: 565100 -233.526 -368.213 -323.548 -341.772 229.55 -35.3723 -273.327 9.32792 92.8158 PRESSAVG: 565100 20.4737 -62.4826 77.0792 -62.4826 4.33787 130.463 77.0792 130.463 74.2268 GPRESSAVG: 565100 12.914 -52.9608 73.1613 -66.6083 1.26258 132.049 79.9741 139.514 83.5086 ENERGY: 565100 2899.5466 12443.9252 6498.1841 282.6617 -121002.9808 1566.0761 0.0000 0.0000 31908.3801 -65404.2070 310.7190 -65183.6709 -65184.7568 310.0622 15.0918 29.6133 459294.3179 33.0128 32.5617 PRESSURE: 565150 -40.3655 63.0426 21.8372 63.0426 123.732 -116.799 21.8372 -116.799 -601.318 GPRESSURE: 565150 25.5526 48.4506 83.4807 29.2252 96.6957 -148.019 -63.2708 -91.1377 -591.848 PRESSAVG: 565150 90.227 43.4407 7.84753 43.4407 -63.7747 -87.9034 7.84753 -87.9034 -80.4099 GPRESSAVG: 565150 93.3022 23.0874 13.6655 35.7738 -73.6675 -89.1212 4.69423 -96.7857 -79.2306 ENERGY: 565150 2826.4815 12464.1978 6537.8347 260.1845 -120810.0809 1368.7082 0.0000 0.0000 31775.3284 -65577.3457 309.4234 -65355.2450 -65360.0422 310.2172 -172.6506 -156.5332 459717.1851 -17.9859 -19.8653 PRESSURE: 565200 86.0598 -159.52 193.737 -159.52 -213.803 -44.6615 193.737 -44.6615 -79.1676 GPRESSURE: 565200 106.673 -128.366 148.863 -15.3451 -208.956 -95.9361 230.28 43.2689 0.0409129 PRESSAVG: 565200 14.4402 -6.05185 13.027 -6.05185 -9.32058 10.355 13.027 10.355 11.014 GPRESSAVG: 565200 19.5181 3.37424 17.1622 3.8629 -1.16254 6.05029 5.10616 25.1593 2.75398 ENERGY: 565200 2917.5487 12473.1644 6528.5295 268.8734 -120909.1405 1358.8630 0.0000 0.0000 31826.4693 -65535.6921 309.9214 -65312.6398 -65321.2508 309.4976 -68.9703 -34.0808 459003.5597 5.3779 7.0365 PRESSURE: 565250 -2.85435 -44.696 32.8661 -44.696 -87.2192 359.385 32.8661 359.385 68.2408 GPRESSURE: 565250 38.0461 -54.7341 87.776 135.974 -120.473 385.065 -0.266277 203.83 130.426 PRESSAVG: 565250 34.3595 96.3247 46.2576 96.3247 -71.5553 133.981 46.2576 133.981 -17.4831 GPRESSAVG: 565250 30.126 102.823 48.8491 101.409 -64.7113 142.178 41.8495 119.69 -11.5323 ENERGY: 565250 2901.7816 12440.5800 6507.9258 265.4799 -120716.2572 1365.2449 0.0000 0.0000 31767.3920 -65467.8529 309.3461 -65246.1948 -65248.8511 310.3447 -7.2776 15.9997 458912.6592 -18.2263 -15.3725 PRESSURE: 565300 -365.575 -175.341 150.134 -175.341 -539.079 137.025 150.134 137.025 -47.1433 GPRESSURE: 565300 -346.858 -299.796 164.8 -20.0869 -445.466 155.508 209.213 35.9632 -80.826 PRESSAVG: 565300 14.0387 -25.7691 17.433 -25.7691 -35.3849 31.7906 17.433 31.7906 35.9336 GPRESSAVG: 565300 20.4604 -29.37 17.8149 -38.3439 -35.6508 28.5755 22.0233 44.3971 37.6154 ENERGY: 565300 2953.2994 12401.9694 6506.0607 270.7735 -120458.0247 1055.4946 0.0000 0.0000 31825.3559 -65445.0712 309.9106 -65226.6071 -65217.6618 309.5961 -317.2659 -291.0498 458965.1387 4.8625 7.4750 PRESSURE: 565350 -225.478 -111.326 -276.904 -111.326 360.26 88.5912 -276.904 88.5912 -263.701 GPRESSURE: 565350 -198.256 -20.6685 -227.248 -209.165 506.556 248.89 -332.271 81.231 -338.434 PRESSAVG: 565350 -46.9118 -31.6697 111.279 -31.6697 27.3822 -22.7288 111.279 -22.7288 34.9129 GPRESSAVG: 565350 -46.1133 -43.1249 103.776 -15.6979 27.0112 -5.36391 121.015 -18.8976 36.745 ENERGY: 565350 2897.7430 12477.9131 6529.0216 263.7586 -120886.4525 1441.6359 0.0000 0.0000 31774.8761 -65501.5041 309.4190 -65277.1959 -65288.8450 311.2192 -42.9732 -10.0449 458314.8240 5.1278 5.8810 PRESSURE: 565400 -45.3007 263.296 -195.77 263.296 137.483 156.168 -195.77 156.168 -323.147 GPRESSURE: 565400 -6.93562 343.804 -158.612 224.396 229.449 34.4777 -187.055 161.334 -408.825 PRESSAVG: 565400 -33.2307 -18.9156 -53.3099 -18.9156 -77.6938 21.5911 -53.3099 21.5911 -75.6332 GPRESSAVG: 565400 -39.37 -7.47924 -51.3157 -23.2609 -69.0175 5.91626 -67.8924 22.5612 -74.6044 ENERGY: 565400 2826.8953 12465.2147 6502.9218 283.3493 -120469.1636 1141.0870 0.0000 0.0000 31797.9412 -65451.7544 309.6436 -65229.8724 -65232.9380 309.6196 -76.9884 -62.1038 460060.3571 -62.1859 -60.9973 PRESSURE: 565450 -27.1538 -69.6029 287.519 -69.6029 -224.536 80.1455 287.519 80.1455 -32.3127 GPRESSURE: 565450 76.2029 -85.4044 305.639 -156.012 -237.756 200.982 260.968 -74.9663 -60.7997 PRESSAVG: 565450 28.5737 68.4229 51.3508 68.4229 135.446 -73.2777 51.3508 -73.2777 -122.598 GPRESSAVG: 565450 38.1697 69.7449 49.5897 73.5795 126.849 -72.1131 52.9357 -78.7418 -122.512 ENERGY: 565450 2880.4204 12275.6896 6542.2657 252.4456 -120886.5079 1430.5171 0.0000 0.0000 31977.3705 -65527.7990 311.3908 -65308.9326 -65300.5665 310.4760 -94.6674 -74.1176 458659.8755 13.8070 14.1688 PRESSURE: 565500 -157.904 126.5 77.5163 126.5 -1.09657 -134.832 77.5163 -134.832 241.61 GPRESSURE: 565500 -115.013 187.166 45.8558 104.365 -89.1548 -138.165 204.652 24.8974 384.48 PRESSAVG: 565500 22.7588 68.2736 37.3337 68.2736 -62.4304 -88.3166 37.3337 -88.3166 76.9433 GPRESSAVG: 565500 25.7465 64.0139 39.3595 61.0609 -62.2267 -87.416 39.7425 -83.8634 74.0115 TIMING: 565500 CPU: 1790.05, 0.0282169/step Wall: 1790.05, 0.0282169/step, 1.46179 hours remaining, 81496 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: 565500 2832.5487 12478.1209 6572.3856 256.9063 -120742.2382 1303.2906 0.0000 0.0000 31826.0081 -65472.9781 309.9169 -65253.9912 -65252.1390 310.7155 27.5366 60.1042 459369.6918 12.4239 12.5104 PRESSURE: 565550 -59.3144 19.2943 43.9392 19.2943 -508.38 -393.148 43.9392 -393.148 205.925 GPRESSURE: 565550 34.3787 -28.5989 2.88355 -103.656 -407.051 -438.483 -32.4751 -380.587 84.3067 PRESSAVG: 565550 20.9444 122.494 -203.917 122.494 54.9386 -55.0234 -203.917 -55.0234 -48.7496 GPRESSAVG: 565550 13.683 126.232 -196.698 139.769 56.894 -58.2678 -205.372 -74.3463 -46.7598 ENERGY: 565550 2825.2305 12549.0665 6571.8289 263.7781 -120869.4613 1247.6956 0.0000 0.0000 31839.7042 -65572.1575 310.0503 -65348.9671 -65358.6529 310.0195 -120.5895 -96.1219 459350.4237 9.0445 7.9391 PRESSURE: 565600 -204.967 -108.704 -372.929 -108.704 -445.973 -295.82 -372.929 -295.82 -118.723 GPRESSURE: 565600 -165.161 -107.737 -301.176 -39.8956 -342.684 -351.465 -251.015 -172.949 -161.974 PRESSAVG: 565600 78.7137 -34.9745 -101.977 -34.9745 71.6045 -43.6019 -101.977 -43.6019 -67.5504 GPRESSAVG: 565600 85.244 -37.1278 -113.562 -40.1942 63.7538 -34.4229 -97.064 -40.0475 -72.0901 ENERGY: 565600 2866.3900 12427.6838 6547.3651 249.6182 -120543.6500 1167.6518 0.0000 0.0000 31937.8587 -65347.0825 311.0061 -65128.1412 -65121.6158 310.4060 -256.5544 -223.2730 459912.0675 27.5893 25.6359 PRESSURE: 565650 249.266 260.696 -144.962 260.696 47.9152 60.8252 -144.962 60.8252 -49.6212 GPRESSURE: 565650 204.827 185.426 -312.828 364.283 115.423 55.6456 -231.91 -164.418 -26.3377 PRESSAVG: 565650 -105.51 -1.97491 -106.722 -1.97491 75.264 -81.1446 -106.722 -81.1446 58.898 GPRESSAVG: 565650 -105.712 2.64437 -104.593 1.42975 74.4897 -83.4842 -119.455 -83.5522 59.0624 ENERGY: 565650 2807.4718 12369.8945 6568.0251 259.0978 -120751.9106 1472.7963 0.0000 0.0000 31848.7087 -65425.9164 310.1380 -65201.5597 -65212.1102 310.6112 82.5200 97.9707 460016.6723 9.5506 9.2801 PRESSURE: 565700 -18.5029 -17.013 -363.687 -17.013 264.646 -83.5632 -363.687 -83.5632 269.886 GPRESSURE: 565700 33.6614 22.1488 -347.452 -34.9614 318.748 -126.231 -264.223 26.5184 256.122 PRESSAVG: 565700 37.9045 64.2902 -18.105 64.2902 137.219 47.8958 -18.105 47.8958 -90.2803 GPRESSAVG: 565700 26.4808 60.5725 -23.3422 60.6612 134.125 36.823 -9.59876 45.3484 -90.4076 ENERGY: 565700 2870.8412 12387.7084 6474.5714 275.8023 -120741.0445 1319.7448 0.0000 0.0000 32052.0577 -65360.3185 312.1181 -65140.2340 -65134.1214 309.8542 172.0097 202.8437 459134.0313 28.2810 23.3995 PRESSURE: 565750 53.4143 29.0555 130.573 29.0555 -241.166 -271.868 130.573 -271.868 -184.25 GPRESSURE: 565750 89.9697 -69.9057 176.563 40.7208 -249.633 -229.965 120.557 -219.417 -129.975 PRESSAVG: 565750 -50.0766 51.387 -68.9428 51.387 7.93773 4.40918 -68.9428 4.40918 35.7488 GPRESSAVG: 565750 -40.2903 48.5877 -64.9352 53.0883 4.83955 15.3447 -77.7781 15.4258 32.8272 ENERGY: 565750 2874.0121 12538.1653 6574.8567 255.0790 -120858.1253 1409.5310 0.0000 0.0000 31942.5783 -65263.9029 311.0520 -65039.5903 -65049.0264 310.7623 -124.0005 -96.5462 459300.7764 -2.1300 -0.8745 PRESSURE: 565800 -21.1695 -136.578 -187.9 -136.578 372.674 -308.199 -187.9 -308.199 -133.559 GPRESSURE: 565800 -4.83214 -77.7696 -315.536 -294.334 338.864 -284.893 -110.71 -286.325 -49.4964 PRESSAVG: 565800 88.6143 10.2646 -43.1893 10.2646 11.5018 -103.026 -43.1893 -103.026 -56.4038 GPRESSAVG: 565800 84.9179 10.8484 -37.3182 8.63502 11.6087 -102.652 -39.5593 -105.969 -53.5633 ENERGY: 565800 2881.2821 12438.1255 6577.5600 258.5053 -120812.9911 1386.3103 0.0000 0.0000 32050.6832 -65220.5247 312.1048 -64999.6273 -64995.7058 311.3375 72.6485 94.8450 460256.9182 14.5707 14.3211 PRESSURE: 565850 -308.459 -147.982 83.0126 -147.982 44.742 -32.6191 83.0126 -32.6191 247.045 GPRESSURE: 565850 -348.73 -140.172 58.534 -138.59 120.993 -96.4736 111.878 54.9805 229.636 PRESSAVG: 565850 67.3367 2.38636 32.3349 2.38636 -13.6203 -57.6326 32.3349 -57.6326 -72.457 GPRESSAVG: 565850 72.0535 -0.159218 33.8276 4.40383 -21.3664 -69.0766 33.9526 -60.2625 -77.2625 ENERGY: 565850 2835.8130 12535.3137 6582.7273 258.6824 -120750.2836 1492.3229 0.0000 0.0000 31787.3330 -65258.0913 309.5403 -65037.8771 -65032.5106 310.6188 -5.5572 0.6330 460179.5901 -6.2469 -8.8585 PRESSURE: 565900 -98.657 216.67 251.774 216.67 -229.631 326.764 251.774 326.764 -379.552 GPRESSURE: 565900 -174.395 116.626 214.102 244.739 -21.4836 305.845 88.2843 196.991 -380.604 PRESSAVG: 565900 15.4232 4.75232 -23.5321 4.75232 -50.3937 -35.3912 -23.5321 -35.3912 60.5812 GPRESSAVG: 565900 11.9133 3.88452 -26.5792 11.3237 -40.9024 -23.9369 -35.9865 -40.3014 57.8774 ENERGY: 565900 2901.7827 12396.1165 6574.6215 262.3694 -120480.4497 1222.4326 0.0000 0.0000 31761.8366 -65361.2904 309.2920 -65136.9072 -65147.4841 309.8174 -235.9466 -192.1607 460005.5745 8.5369 9.6295 PRESSURE: 565950 82.6692 -397.703 -13.6155 -397.703 525.165 85.3472 -13.6155 85.3472 91.7375 GPRESSURE: 565950 97.76 -361.465 -36.4386 -346.022 675.887 -124.8 -42.8826 160.494 12.3251 PRESSAVG: 565950 -65.5597 -8.00544 24.3528 -8.00544 48.8494 22.6573 24.3528 22.6573 -60.4764 GPRESSAVG: 565950 -66.6049 -6.57592 31.4625 -17.0787 45.1948 16.9184 31.5724 16.678 -54.0583 ENERGY: 565950 2870.5766 12496.5511 6561.5012 257.7008 -120714.7246 1361.5794 0.0000 0.0000 31802.5054 -65364.3100 309.6880 -65142.0197 -65145.9213 308.8827 233.1906 261.9908 459662.8514 -25.7289 -25.1561 WRITING COORDINATES TO DCD FILE AT STEP 566000 WRITING COORDINATES TO RESTART FILE AT STEP 566000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 566000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 566000 198.519 66.3211 -141.079 66.3211 -545.684 -288.086 -141.079 -288.086 282.902 GPRESSURE: 566000 93.0379 85.5301 -116.885 38.5035 -501.72 -216.012 -122.59 -112.857 419.798 PRESSAVG: 566000 -38.1601 75.0179 3.20751 75.0179 46.7401 95.7285 3.20751 95.7285 -13.9821 GPRESSAVG: 566000 -34.0666 65.4454 -5.66789 87.9569 40.5966 90.0211 10.5375 104.367 -14.7763 TIMING: 566000 CPU: 1804.22, 0.028348/step Wall: 1804.22, 0.028348/step, 1.46465 hours remaining, 81620 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: 566000 2822.0474 12439.0697 6551.6613 268.7209 -120601.5974 1389.2850 0.0000 0.0000 31827.7270 -65303.0860 309.9336 -65085.4167 -65074.6622 310.1682 -21.4211 3.7051 460620.6644 -1.8007 -2.7488 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 566000 PRESSURE: 566050 -130.228 -1.47697 119.807 -1.47697 -327.315 -14.5709 119.807 -14.5709 -189.04 GPRESSURE: 566050 -131.031 -44.2232 -33.122 -38.8429 -289.415 14.8609 4.07785 -15.1306 -129.611 PRESSAVG: 566050 -105.352 103.315 3.21025 103.315 38.4889 -65.623 3.21025 -65.623 87.9922 GPRESSAVG: 566050 -107.658 113.021 5.06673 98.5676 44.848 -53.6351 4.06513 -60.1919 88.8622 ENERGY: 566050 2904.5682 12531.6057 6464.5963 259.3339 -120619.0088 1282.0434 0.0000 0.0000 31901.7602 -65275.1010 310.6546 -65053.3258 -65058.3799 309.9039 -215.5276 -183.3523 461663.8342 7.0430 8.6839 PRESSURE: 566100 152.937 121.693 42.5185 121.693 64.639 127.092 42.5185 127.092 -223.348 GPRESSURE: 566100 358.487 -34.9632 233.359 182.372 -41.19 82.558 -10.8289 91.4887 -218.768 PRESSAVG: 566100 39.3401 31.8347 -66.7837 31.8347 36.7835 53.6067 -66.7837 53.6067 54.0868 GPRESSAVG: 566100 45.1324 25.1631 -62.1028 38.6989 29.7809 40.6036 -74.221 32.6396 57.2321 ENERGY: 566100 2918.8204 12333.3357 6487.7368 251.3391 -120833.5559 1703.9176 0.0000 0.0000 31938.6373 -65199.7690 311.0137 -64982.9804 -64970.1582 310.9331 -1.9240 32.8430 461052.6962 43.4035 44.0485 PRESSURE: 566150 -569.757 54.9848 10.3267 54.9848 -98.9678 -92.7402 10.3267 -92.7402 -107.759 GPRESSURE: 566150 -512.093 73.8423 45.8323 4.95907 -69.8738 56.5608 -85.8465 -66.7914 -134.72 PRESSAVG: 566150 1.39548 68.6601 -2.00314 68.6601 11.0238 86.0699 -2.00314 86.0699 22.4125 GPRESSAVG: 566150 -5.809 75.7273 -0.687275 62.7795 2.94517 84.9053 -3.21223 86.5309 24.4313 ENERGY: 566150 2844.4789 12555.1146 6572.8320 262.1871 -120469.6348 1253.4742 0.0000 0.0000 31843.2675 -65138.2806 310.0850 -64914.7175 -64925.6892 310.6652 -258.8278 -238.8954 462073.0963 11.6106 7.1891 PRESSURE: 566200 81.3748 145.739 370.658 145.739 197.376 -191.459 370.658 -191.459 289.771 GPRESSURE: 566200 144.21 49.4079 427.509 202.599 262.672 -188.403 364.47 -174.881 279.362 PRESSAVG: 566200 -89.5836 13.0625 -37.351 13.0625 -8.61126 1.79915 -37.351 1.79915 18.2098 GPRESSAVG: 566200 -90.4681 6.96404 -45.3822 18.9264 -3.84307 9.65141 -29.6921 5.87177 9.00495 ENERGY: 566200 2941.3692 12385.8458 6535.7814 256.8806 -120707.9703 1600.7200 0.0000 0.0000 31889.0869 -65098.2864 310.5312 -64871.6786 -64894.5728 310.6001 189.5075 228.7479 459622.0868 -26.6617 -28.4354 PRESSURE: 566250 -314.027 61.2431 97.8669 61.2431 -109.724 -111.656 97.8669 -111.656 213.92 GPRESSURE: 566250 -217.844 -9.32147 89.8013 7.22921 -89.7904 -151.037 51.2411 -23.1504 157.994 PRESSAVG: 566250 87.1899 47.3485 61.5255 47.3485 84.8506 -21.2904 61.5255 -21.2904 -48.9144 GPRESSAVG: 566250 82.6863 43.4697 69.4051 46.3668 84.2158 -18.9002 48.2982 -24.3782 -43.8965 ENERGY: 566250 2821.7199 12461.5486 6594.9272 273.4683 -120615.7641 1322.3070 0.0000 0.0000 32010.7546 -65131.0386 311.7159 -64912.0847 -64903.0815 310.8112 -69.9437 -49.8800 459780.7681 41.0420 41.0019 PRESSURE: 566300 -163.096 -68.6456 24.6726 -68.6456 25.0514 -418.48 24.6726 -418.48 -15.7834 GPRESSURE: 566300 -58.3601 -68.5459 -91.5114 -89.0382 33.4701 -300.704 78.7576 -312.316 -90.4257 PRESSAVG: 566300 -19.33 64.6256 -22.6171 64.6256 26.5427 -71.0408 -22.6171 -71.0408 -18.575 GPRESSAVG: 566300 -20.2289 64.0028 -29.4482 61.8229 30.8184 -76.5909 -19.5025 -68.2379 -24.9652 ENERGY: 566300 2836.8272 12510.3520 6591.7506 264.1755 -120502.8514 1331.3575 0.0000 0.0000 31737.4765 -65230.9120 309.0548 -65008.9986 -65010.3042 310.8255 -51.2760 -38.4386 459752.1925 -3.7874 -4.7919 PRESSURE: 566350 274.477 94.8682 -203.63 94.8682 419.139 347.214 -203.63 347.214 89.884 GPRESSURE: 566350 323.205 135.993 -195.613 17.3413 396.525 316.718 -183.76 216.881 130.779 PRESSAVG: 566350 -40.5132 -6.37498 -25.0207 -6.37498 -28.918 -88.8262 -25.0207 -88.8262 8.81534 GPRESSAVG: 566350 -31.2464 -1.4354 -21.9303 2.18463 -34.2072 -76.166 -16.4144 -87.2743 10.0243 ENERGY: 566350 2885.7535 12263.0835 6557.7523 265.7338 -120750.6059 1502.2219 0.0000 0.0000 32036.9194 -65239.1415 311.9707 -65021.9044 -65006.4224 309.8988 261.1667 283.5031 459315.7382 -20.2053 -18.4765 LDB: TIME 1821.53 LOAD: AVG 2.56777 MAX 2.69498 PROXIES: TOTAL 426 MAXPE 7 MAXPATCH 8 None 0.654121 LDB: TIME 1821.53 LOAD: AVG 2.56777 MAX 2.61883 PROXIES: TOTAL 446 MAXPE 9 MAXPATCH 9 Refine 0.654121 PRESSURE: 566400 -516.79 164.717 126.804 164.717 -193.93 55.7465 126.804 55.7465 -78.4271 GPRESSURE: 566400 -519.503 190.285 105.67 233.235 -87.3197 -6.70985 137.213 123.944 -84.5282 PRESSAVG: 566400 74.2393 99.9545 36.916 99.9545 -22.3739 50.7293 36.916 50.7293 36.3007 GPRESSAVG: 566400 75.1764 106.946 31.343 98.7345 -18.1934 40.2881 35.8266 55.3853 35.8729 ENERGY: 566400 2898.3108 12416.6542 6540.0860 272.4806 -120684.3524 1452.6890 0.0000 0.0000 31903.4543 -65200.6775 310.6711 -64978.4455 -64983.5765 311.7402 -263.0491 -230.4503 459947.9722 29.3887 30.9519 PRESSURE: 566450 305.618 127.293 100.818 127.293 354.225 498.144 100.818 498.144 -178.082 GPRESSURE: 566450 241.179 38.3786 38.7527 208.046 384.994 445.771 135.799 443.327 -69.7815 PRESSAVG: 566450 25.5146 -25.5243 36.223 -25.5243 12.6261 76.6019 36.223 76.6019 4.37645 GPRESSAVG: 566450 21.7209 -44.3749 40.9514 -27.8973 9.02192 70.265 37.5499 75.2883 5.11152 ENERGY: 566450 2856.8767 12453.6190 6545.6590 256.8897 -120707.6156 1466.9226 0.0000 0.0000 32021.7491 -65105.8996 311.8230 -64885.7107 -64880.1621 311.5471 160.5871 185.4638 460487.9966 14.1724 11.9514 PRESSURE: 566500 -79.4592 138.81 -441.27 138.81 -36.833 119.539 -441.27 119.539 -110.797 GPRESSURE: 566500 84.6062 224.313 -566.096 35.7242 -83.0979 30.1004 -152.942 89.511 -138.571 PRESSAVG: 566500 26.8228 71.245 10.8941 71.245 -110.613 37.8993 10.8941 37.8993 -48.7159 GPRESSAVG: 566500 32.8795 77.9004 12.9859 68.1918 -117.884 35.8314 15.3525 44.0924 -49.9289 TIMING: 566500 CPU: 1818.17, 0.0278911/step Wall: 1818.17, 0.0278911/step, 1.43717 hours remaining, 81479 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: 566500 2850.5031 12417.3773 6578.3943 265.4103 -120708.4309 1429.0764 0.0000 0.0000 31984.3148 -65183.3547 311.4585 -64959.2787 -64969.7592 310.9775 -75.6964 -45.6876 460384.7319 -44.1689 -44.9778 PRESSURE: 566550 -76.9052 -380.392 82.2705 -380.392 50.7524 -45.2358 82.2705 -45.2358 305.63 GPRESSURE: 566550 -55.4584 -333.273 19.5132 -361.754 125.881 -70.8063 213.589 -117.984 237.04 PRESSAVG: 566550 17.833 80.6168 30.5738 80.6168 -46.3821 56.2902 30.5738 56.2902 -27.1357 GPRESSAVG: 566550 12.6033 72.8466 27.0631 85.071 -44.1529 54.0674 31.3207 51.904 -33.6934 ENERGY: 566550 2890.8287 12413.6267 6526.9115 262.4872 -120422.9161 1263.8981 0.0000 0.0000 31847.3448 -65217.8190 310.1247 -64999.0108 -64992.9444 310.5540 93.1591 102.4878 460980.3297 -18.5616 -21.7477 PRESSURE: 566600 -367.911 -130.419 -53.596 -130.419 -335.056 10.087 -53.596 10.087 -268.429 GPRESSURE: 566600 -318.44 -43.448 -162.486 -108.071 -215.153 -58.9463 -8.15479 -32.5766 -321.839 PRESSAVG: 566600 41.4319 -75.0917 -86.4212 -75.0917 86.434 0.620045 -86.4212 0.620045 92.6688 GPRESSAVG: 566600 40.9886 -66.9297 -92.2944 -78.4667 89.3338 3.1512 -86.9452 -2.30377 95.3095 ENERGY: 566600 2890.6117 12363.7806 6519.0003 264.0793 -120470.8033 1291.9835 0.0000 0.0000 31702.5073 -65438.8407 308.7143 -65219.4237 -65211.7208 310.3334 -323.7986 -285.1438 460512.5675 73.5116 75.2107 PRESSURE: 566650 -226.833 -118.205 126.786 -118.205 394.494 -38.751 126.786 -38.751 255.077 GPRESSURE: 566650 -47.0158 -131.637 234.438 -202.735 296.645 -43.2408 88.4348 103.09 255.965 PRESSAVG: 566650 -57.7575 195.422 108.848 195.422 -2.62271 -10.5549 108.848 -10.5549 -53.5841 GPRESSAVG: 566650 -53.3931 200.799 114.146 195.982 -12.7863 -15.9618 101.955 -8.47852 -47.943 ENERGY: 566650 2844.2887 12412.4416 6537.1130 267.8603 -120486.5390 1388.5625 0.0000 0.0000 31532.3167 -65503.9563 307.0570 -65287.7717 -65269.4089 308.6212 140.9126 168.5313 460823.3815 -37.9881 -38.0408 PRESSURE: 566700 319.013 -24.2792 -91.2336 -24.2792 -28.3405 -17.2346 -91.2336 -17.2346 -321.747 GPRESSURE: 566700 365.04 -40.6469 57.2413 -5.30097 -39.9805 31.671 -121.667 150.761 -309.713 PRESSAVG: 566700 31.3766 -10.5815 -78.7701 -10.5815 -31.807 -1.43834 -78.7701 -1.43834 12.7909 GPRESSAVG: 566700 34.7845 -31.0544 -77.2291 -21.2221 -20.8931 2.75934 -68.9184 -2.69551 -0.121526 ENERGY: 566700 2903.5360 12383.6124 6576.9430 250.0558 -120760.4624 1486.9406 0.0000 0.0000 31811.4806 -65347.8940 309.7754 -65126.4338 -65130.0029 308.9012 -10.3581 5.1155 460269.5320 4.1202 4.5899 PRESSURE: 566750 -219.703 83.7856 -9.3047 83.7856 323.463 -49.166 -9.3047 -49.166 3.27827 GPRESSURE: 566750 -298.672 -12.9972 29.79 234.297 453.068 -4.61081 -21.6206 28.9709 32.2004 PRESSAVG: 566750 10.5672 86.8056 21.2202 86.8056 24.5124 -79.6795 21.2202 -79.6795 -51.4326 GPRESSAVG: 566750 2.97862 94.8582 25.6499 91.5053 27.2535 -73.9926 6.25848 -87.5489 -44.1454 ENERGY: 566750 2871.0984 12415.4390 6515.6498 276.1256 -120762.0257 1319.7977 0.0000 0.0000 32104.9923 -65258.9228 312.6336 -65039.5665 -65032.0649 309.8293 35.6794 62.1988 459490.4824 -5.4510 -4.6378 PRESSURE: 566800 522.302 -148.959 125.384 -148.959 -53.0232 127.964 125.384 127.964 -845.861 GPRESSURE: 566800 446.344 -235.336 182.249 74.7796 5.41567 141.93 63.2749 107.76 -788.312 PRESSAVG: 566800 -43.8073 11.4162 -6.26118 11.4162 32.6826 -5.1311 -6.26118 -5.1311 11.0443 GPRESSAVG: 566800 -41.7257 14.8553 -11.6972 9.46926 31.3005 -5.83681 -6.28477 0.0156347 8.06503 ENERGY: 566800 2839.7686 12456.7912 6518.1427 251.7703 -120537.0877 1331.2270 0.0000 0.0000 31730.1368 -65409.2512 308.9833 -65186.6692 -65189.9458 310.2638 -125.5274 -112.1842 459493.9517 -0.0268 -0.7867 PRESSURE: 566850 -50.2107 20.9651 39.3931 20.9651 6.25185 -104.089 39.3931 -104.089 139.436 GPRESSURE: 566850 -12.9513 144.264 12.2954 -105.843 11.9369 -158.49 51.7938 4.08562 154.068 PRESSAVG: 566850 6.97848 -37.7229 95.4277 -37.7229 28.9033 -21.8961 95.4277 -21.8961 -30.2857 GPRESSAVG: 566850 13.4607 -43.5624 96.6856 -26.558 22.4796 -31.1322 108.58 -23.2044 -35.0732 ENERGY: 566850 2887.6290 12487.4907 6509.4777 270.5879 -120700.0229 1445.6709 0.0000 0.0000 31620.5789 -65478.5878 307.9165 -65254.7466 -65266.1515 310.1922 31.8258 51.0178 458243.1478 1.8654 0.2891 PRESSURE: 566900 -607.593 175.969 44.2228 175.969 -499.419 56.5441 44.2228 56.5441 -211.445 GPRESSURE: 566900 -650.438 -79.3663 63.4473 230.105 -434.896 -13.6574 148.663 -25.7657 -150.271 PRESSAVG: 566900 6.26329 73.9795 11.3954 73.9795 -2.28218 -37.1775 11.3954 -37.1775 87.2107 GPRESSAVG: 566900 3.1715 67.1723 13.9738 69.3646 -6.16096 -38.602 4.82378 -40.6308 98.7712 ENERGY: 566900 2899.1406 12290.4121 6546.9515 264.2992 -120395.0134 1234.2477 0.0000 0.0000 31601.4089 -65558.5534 307.7298 -65339.8251 -65334.3631 309.0506 -439.4854 -411.8682 458905.7715 30.3973 31.9272 PRESSURE: 566950 -122.537 70.3153 11.9088 70.3153 102.658 73.6392 11.9088 73.6392 46.1757 GPRESSURE: 566950 -120.574 45.7153 -47.6298 136.326 193.034 15.626 -87.8923 192.688 78.3803 PRESSAVG: 566950 -48.4486 69.1921 72.8113 69.1921 15.1299 -61.7784 72.8113 -61.7784 37.9153 GPRESSAVG: 566950 -44.1894 71.9164 70.026 72.8216 23.6148 -63.9569 71.6734 -61.8392 31.6845 ENERGY: 566950 2885.3268 12299.4814 6580.0989 259.3524 -120517.8771 1171.1222 0.0000 0.0000 31665.7777 -65656.7176 308.3566 -65440.3220 -65426.1439 308.2703 8.7655 50.2800 458497.3047 1.5322 3.7033 WRITING COORDINATES TO DCD FILE AT STEP 567000 WRITING COORDINATES TO RESTART FILE AT STEP 567000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 567000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 567000 -320.177 7.0434 -41.2471 7.0434 131.024 74.6151 -41.2471 74.6151 -315.913 GPRESSURE: 567000 -288.914 3.25574 -39.1485 -20.2729 64.6431 1.21309 -118.427 82.7989 -186.744 PRESSAVG: 567000 -17.919 90.0618 164.926 90.0618 -49.8158 -49.5017 164.926 -49.5017 -85.9982 GPRESSAVG: 567000 -25.47 98.8776 167.523 81.5501 -44.4181 -45.861 148.217 -50.3576 -77.9619 TIMING: 567000 CPU: 1832.15, 0.0279661/step Wall: 1832.15, 0.0279661/step, 1.43715 hours remaining, 81621 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: 567000 2872.2648 12405.1093 6536.5942 242.9473 -120509.5788 1085.6333 0.0000 0.0000 31790.7188 -65576.3112 309.5733 -65355.1540 -65358.1095 308.9020 -168.3553 -137.0050 458458.6488 -51.2443 -49.2833 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 567000 PRESSURE: 567050 -463.147 26.9747 -43.0989 26.9747 -38.4982 23.5224 -43.0989 23.5224 -196.846 GPRESSURE: 567050 -375.222 -14.65 -16.2993 -42.4371 -120.114 39.6415 -91.759 69.8184 -142.797 PRESSAVG: 567050 -1.3054 -121.358 -3.714 -121.358 35.689 70.229 -3.714 70.229 -50.0448 GPRESSAVG: 567050 -0.0419639 -130.996 -2.49144 -123.919 31.3315 65.2239 8.82639 69.5562 -49.7279 ENERGY: 567050 2816.9160 12244.6347 6601.6285 260.1589 -120327.2292 1085.7156 0.0000 0.0000 31706.2826 -65611.8929 308.7510 -65389.2533 -65403.8669 309.1434 -232.8304 -212.7110 458910.0584 -5.2204 -6.1461 PRESSURE: 567100 267.474 69.2957 -150.45 69.2957 331.227 -124.437 -150.45 -124.437 368.896 GPRESSURE: 567100 335.071 -14.6798 -163.221 159.165 365.859 -162.833 -152.113 9.71767 315.942 PRESSAVG: 567100 -9.22286 52.2971 -166.511 52.2971 15.9103 -83.8367 -166.511 -83.8367 -32.1959 GPRESSAVG: 567100 -5.62188 57.3361 -174.749 52.0317 14.9144 -80.3819 -164.312 -80.8678 -37.3347 ENERGY: 567100 2810.5925 12294.5669 6564.7422 255.8367 -120759.2593 1342.2422 0.0000 0.0000 31799.2688 -65692.0100 309.6565 -65474.3971 -65468.8285 308.1381 322.5323 338.9576 457798.9418 -8.5028 -9.3474 PRESSURE: 567150 42.2229 -60.8135 -144.284 -60.8135 -208.334 87.9691 -144.284 87.9691 197.508 GPRESSURE: 567150 134.767 114.038 -94.1805 -18.2948 -197.699 30.8672 -218.315 5.07411 222.789 PRESSAVG: 567150 90.452 -72.8795 34.8016 -72.8795 7.36885 72.5047 34.8016 72.5047 108.108 GPRESSAVG: 567150 86.922 -67.1566 43.2132 -68.203 15.1807 65.2033 34.2363 69.8508 109.504 ENERGY: 567150 2860.0877 12346.0185 6560.6746 245.2747 -120661.6830 1401.2900 0.0000 0.0000 31610.0112 -65638.3262 307.8136 -65421.6292 -65416.9156 308.2111 10.4657 53.2856 459220.9524 68.6429 70.5355 PRESSURE: 567200 -169.705 319.324 -223.75 319.324 -313.774 347.029 -223.75 347.029 -218.378 GPRESSURE: 567200 -123.545 268.688 -205.127 240.387 -289.095 272.712 -326.122 183.791 -136.145 PRESSAVG: 567200 21.8278 49.3789 -121.073 49.3789 -83.3372 48.4603 -121.073 48.4603 -100.719 GPRESSAVG: 567200 22.2004 42.7628 -136.64 47.2989 -84.7287 46.5285 -116.597 42.3346 -102.037 ENERGY: 567200 2850.9549 12282.0711 6508.7137 268.6429 -120620.4776 1251.7760 0.0000 0.0000 31904.0081 -65554.3109 310.6765 -65335.6733 -65336.9687 309.7392 -233.9525 -182.9283 458116.1013 -54.0761 -54.8550 PRESSURE: 567250 -544.479 125.671 -194.153 125.671 239.055 -426.624 -194.153 -426.624 9.32168 GPRESSURE: 567250 -581.955 108.974 -100.722 111.469 403.149 -261.176 -147.303 -332.627 -68.1505 PRESSAVG: 567250 -5.80481 11.1986 -125.925 11.1986 47.1547 -23.0178 -125.925 -23.0178 91.3646 GPRESSAVG: 567250 -9.70626 9.39253 -116.897 6.46854 47.8212 -20.4421 -125.831 -22.5586 94.4722 ENERGY: 567250 2879.6296 12391.9323 6541.0272 249.5884 -120562.8226 1175.6662 0.0000 0.0000 31811.9883 -65512.9907 309.7804 -65289.7940 -65303.8262 309.8262 -98.7009 -82.3188 457799.3096 44.2382 44.1957 PRESSURE: 567300 -89.5908 30.5595 -38.7056 30.5595 40.8678 -81.0659 -38.7056 -81.0659 293.167 GPRESSURE: 567300 -135.761 -38.5314 -24.732 85.9534 134.79 24.5379 101.775 -69.0184 359.954 PRESSAVG: 567300 -4.50691 -28.1219 -67.4398 -28.1219 128.785 -163.618 -67.4398 -163.618 -29.5365 GPRESSAVG: 567300 -8.46972 -21.6181 -66.9751 -27.6047 126.858 -157.777 -62.5567 -165.883 -22.6225 ENERGY: 567300 2853.6405 12389.7777 6515.3049 269.2830 -120596.1096 1205.2803 0.0000 0.0000 31986.9845 -65375.8387 311.4845 -65159.8031 -65143.7379 310.0944 81.4812 119.6611 458598.1335 31.5804 31.9221 PRESSURE: 567350 -273.928 31.9066 -171.605 31.9066 -133.79 222.947 -171.605 222.947 65.8629 GPRESSURE: 567350 -202.461 90.03 -268.178 -47.5513 -151.23 220.82 -15.5685 193.258 109.976 PRESSAVG: 567350 -135.409 70.4491 24.7543 70.4491 20.2921 -10.7836 24.7543 -10.7836 92.9521 GPRESSAVG: 567350 -129.633 73.0711 23.4097 72.6142 19.0303 -4.8236 28.1301 -14.4825 92.5662 ENERGY: 567350 2873.8961 12398.2129 6538.1499 254.3652 -120499.7643 1266.2992 0.0000 0.0000 31813.0769 -65355.7641 309.7910 -65136.5790 -65131.2482 311.5772 -113.9516 -81.2382 458946.5333 -7.3884 -6.0123 PRESSURE: 567400 -89.449 -196.79 120.671 -196.79 -398.568 118.464 120.671 118.464 214.699 GPRESSURE: 567400 -64.5669 -243.872 177.705 -309.871 -340.328 104.379 168.166 62.2291 194.201 PRESSAVG: 567400 16.9036 48.9067 -98.8596 48.9067 -20.4773 -46.1287 -98.8596 -46.1287 -34.3957 GPRESSAVG: 567400 26.3592 55.3109 -92.3641 40.1039 -22.8452 -43.9647 -100.647 -54.0518 -39.4698 ENERGY: 567400 2858.6783 12357.1069 6474.6729 273.2492 -120533.9934 1388.1033 0.0000 0.0000 31707.4022 -65474.7806 308.7619 -65255.6069 -65250.2736 309.6057 -91.1061 -70.2316 459448.8910 -12.6565 -11.9853 PRESSURE: 567450 450.456 -193.41 193.454 -193.41 422.21 39.8342 193.454 39.8342 -66.7155 GPRESSURE: 567450 460.306 -100.625 247.732 -104.681 377.181 118.656 60.5328 15.5092 87.9392 PRESSAVG: 567450 -44.7696 -32.4511 5.47809 -32.4511 -27.3444 2.08595 5.47809 2.08595 56.5009 GPRESSAVG: 567450 -45.9738 -39.1053 6.32236 -13.6046 -26.4236 0.0824622 -4.11051 3.20684 55.2612 ENERGY: 567450 2875.5584 12286.5751 6550.5094 268.6596 -120573.9877 1407.0592 0.0000 0.0000 31643.8021 -65541.8239 308.1426 -65319.9974 -65330.1099 308.9076 268.6502 308.4753 458977.1539 -5.2044 -5.7121 PRESSURE: 567500 -168.017 165.195 -448.093 165.195 137.864 -175.975 -448.093 -175.975 -31.3526 GPRESSURE: 567500 -165.127 63.9966 -274.016 7.2848 182.325 -219.86 -411.027 -121.848 -26.397 PRESSAVG: 567500 64.9828 29.5857 -191.062 29.5857 43.9733 -20.1435 -191.062 -20.1435 -7.55117 GPRESSAVG: 567500 55.8565 29.0871 -197.03 14.3957 47.6643 -29.3292 -176.993 -19.874 -8.08282 TIMING: 567500 CPU: 1846.29, 0.0282773/step Wall: 1846.29, 0.0282773/step, 1.44921 hours remaining, 81520 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: 567500 2809.0918 12366.1713 6570.8495 266.5252 -120418.2804 1267.7713 0.0000 0.0000 31705.5916 -65432.2799 308.7443 -65212.4749 -65212.5063 308.9985 -20.5019 -3.0663 459345.2766 33.8017 31.8127 PRESSURE: 567550 51.1188 239.378 -379.824 239.378 109.897 -140.519 -379.824 -140.519 -4.13059 GPRESSURE: 567550 116.961 63.062 -436.385 271.122 65.6447 -189.407 -446.775 -115.708 37.4968 PRESSAVG: 567550 -33.0671 17.8832 -124.869 17.8832 -6.72998 90.7166 -124.869 90.7166 39.5435 GPRESSAVG: 567550 -28.1455 19.0792 -123.902 26.0304 -2.85137 96.3927 -120.008 85.3593 32.0889 ENERGY: 567550 2834.8155 12314.0331 6496.3312 264.7840 -120467.7266 1287.9422 0.0000 0.0000 31794.5597 -65475.2610 309.6107 -65255.9478 -65252.6974 309.7731 52.2950 73.3675 458988.1489 -0.0845 0.3640 PRESSURE: 567600 302.667 -135.207 -58.1585 -135.207 -300.598 -109.602 -58.1585 -109.602 -298.373 GPRESSURE: 567600 216.529 -196.926 -79.6062 44.6878 -260.6 -206.017 -136.156 -10.7337 -166.624 PRESSAVG: 567600 -54.4231 41.0036 -15.5286 41.0036 -5.4271 -72.2836 -15.5286 -72.2836 17.8563 GPRESSAVG: 567600 -55.9509 46.5521 -17.6072 33.3394 -4.04227 -73.3788 -28.3496 -81.8178 22.6185 ENERGY: 567600 2892.6690 12257.5039 6570.2875 282.3323 -120659.7678 1472.3291 0.0000 0.0000 31841.5398 -65343.1062 310.0681 -65124.5168 -65117.3008 309.7834 -98.7683 -70.2316 458626.0261 -13.9980 -12.4582 PRESSURE: 567650 455.443 -81.2287 -81.7585 -81.2287 -172.756 -473.023 -81.7585 -473.023 360.702 GPRESSURE: 567650 421.071 125.901 -15.2071 -202.303 -85.9844 -446.476 -79.3936 -322.212 345.886 PRESSAVG: 567650 35.1312 6.96518 -130.94 6.96518 -24.9898 18.5292 -130.94 18.5292 112.396 GPRESSAVG: 567650 30.7702 15.1009 -130.027 13.0315 -23.3591 19.3831 -129.017 29.4592 103.33 ENERGY: 567650 2850.9055 12350.2017 6518.4915 275.2584 -120530.6409 1411.3517 0.0000 0.0000 31747.1916 -65377.2405 309.1494 -65160.9328 -65145.9011 309.6811 214.4629 226.9911 459428.6075 40.8458 36.9136 PRESSURE: 567700 51.1321 -252.803 57.6984 -252.803 203.709 255.615 57.6984 255.615 -484.316 GPRESSURE: 567700 131.822 -231.593 -22.0874 -409.286 115.519 137.457 -22.0258 290.192 -409.106 PRESSAVG: 567700 -6.77163 52.414 -71.2163 52.414 35.6956 -6.42705 -71.2163 -6.42705 3.38023 GPRESSAVG: 567700 -2.58555 46.8707 -69.3164 57.7786 33.913 -4.45315 -69.1384 -6.96229 1.50994 ENERGY: 567700 2896.4256 12362.0856 6566.6411 259.6336 -120633.9749 1477.7566 0.0000 0.0000 31723.1416 -65348.2909 308.9152 -65126.4419 -65132.2870 309.4536 -76.4915 -53.9217 460629.7208 10.7681 10.9458 PRESSURE: 567750 -99.5392 62.0166 91.2402 62.0166 78.5477 81.5859 91.2402 81.5859 -18.3856 GPRESSURE: 567750 -73.3956 137.777 182.48 72.0262 155.859 -58.4115 125.492 64.1821 -30.3196 PRESSAVG: 567750 -0.378187 53.9722 -0.423318 53.9722 13.0888 47.1886 -0.423318 47.1886 -26.6391 GPRESSAVG: 567750 1.34773 48.9855 -8.73836 55.3468 7.95138 45.6788 8.85686 38.6475 -18.7536 ENERGY: 567750 2913.2096 12430.2099 6534.6553 264.0653 -120509.8780 1395.9741 0.0000 0.0000 31651.8554 -65319.9085 308.2210 -65099.3478 -65100.5012 309.2293 -13.1257 17.3813 460882.2888 -4.6428 -3.1515 PRESSURE: 567800 93.2721 113.75 -102.853 113.75 -246.599 -297.914 -102.853 -297.914 -24.7258 GPRESSURE: 567800 98.2503 46.2349 -45.359 91.3573 -226.121 -236.38 -91.4217 -227.997 11.4686 PRESSAVG: 567800 24.03 57.9545 -62.9007 57.9545 13.2803 84.0597 -62.9007 84.0597 17.9718 GPRESSAVG: 567800 12.8854 62.6868 -51.2114 58.8824 22.2656 97.0482 -70.4105 97.0581 13.6315 ENERGY: 567800 2975.9672 12404.1135 6491.6103 264.6819 -120635.7199 1315.5944 0.0000 0.0000 31847.9894 -65335.7632 310.1310 -65114.1299 -65118.2495 310.0958 -59.3509 -38.8007 460174.5120 18.4274 16.2608 PRESSURE: 567850 -153.317 -202.964 25.8755 -202.964 -274.437 -81.7873 25.8755 -81.7873 -478.274 GPRESSURE: 567850 11.6776 -293.35 -175.838 -195.662 -321.667 2.67978 1.94412 -4.26479 -508.181 PRESSAVG: 567850 -39.882 -3.61293 -124.097 -3.61293 4.73373 -133.26 -124.097 -133.26 -91.0604 GPRESSAVG: 567850 -36.7197 -5.46902 -123.394 -5.62676 -0.632246 -141.449 -122.758 -137.305 -90.7838 ENERGY: 567850 2890.5074 12476.1415 6501.5807 246.5415 -120505.2413 1346.7735 0.0000 0.0000 31822.4016 -65221.2952 309.8818 -65001.5407 -64997.4605 310.2411 -302.0094 -272.7232 460100.0155 -42.0696 -42.7119 PRESSURE: 567900 -311.886 -199.213 -52.1951 -199.213 26.8834 259.789 -52.1951 259.789 438.461 GPRESSURE: 567900 -304.577 -151.601 -76.8292 -116.285 -2.06684 247.488 -47.579 229.677 506.286 PRESSAVG: 567900 18.5512 -36.5255 -18.3817 -36.5255 -33.3381 163.692 -18.3817 163.692 104.186 GPRESSAVG: 567900 19.8684 -34.4031 -19.7119 -34.4289 -32.524 172.617 -22.0794 156.027 102.149 ENERGY: 567900 2843.3000 12490.8636 6512.3233 267.4153 -120588.3164 1327.4398 0.0000 0.0000 31895.7772 -65251.1972 310.5963 -65027.8146 -65032.8312 310.5472 51.1528 66.5472 459672.3249 29.7995 29.8313 PRESSURE: 567950 154.177 150.095 14.051 150.095 57.7307 36.6188 14.051 36.6188 169.158 GPRESSURE: 567950 117.79 269.575 -109.459 6.89737 218.554 146.549 239.568 53.3241 168.245 PRESSAVG: 567950 -28.3878 -60.0375 -42.4345 -60.0375 24.6459 52.4844 -42.4345 52.4844 -17.0704 GPRESSAVG: 567950 -34.309 -61.0979 -47.2449 -51.4174 22.3338 53.3848 -22.9204 57.3845 -15.3967 ENERGY: 567950 2872.3775 12586.2800 6541.2900 261.7353 -120995.5777 1648.1682 0.0000 0.0000 31784.5272 -65301.1995 309.5130 -65078.0468 -65082.2951 310.2764 127.0219 168.1961 459368.1744 -6.9374 -9.1240 WRITING COORDINATES TO DCD FILE AT STEP 568000 WRITING COORDINATES TO RESTART FILE AT STEP 568000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 568000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 568000 294.594 -3.30695 102.891 -3.30695 261.478 365.683 102.891 365.683 -119.125 GPRESSURE: 568000 358.01 -7.1217 95.4293 -36.412 229.158 204.117 105.954 310.38 -48.5798 PRESSAVG: 568000 55.354 -8.37375 6.57747 -8.37375 -15.0791 8.67737 6.57747 8.67737 60.2933 GPRESSAVG: 568000 53.2668 -10.4834 13.5481 -19.0512 -10.2436 0.984977 -6.59506 3.53509 60.6195 TIMING: 568000 CPU: 1860.38, 0.0281873/step Wall: 1860.38, 0.0281873/step, 1.44068 hours remaining, 81619 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: 568000 2905.8821 12584.8594 6483.1657 243.8675 -120940.8191 1570.7884 0.0000 0.0000 31838.3795 -65313.8766 310.0374 -65095.1033 -65082.0336 310.3381 145.6487 179.5296 459578.0430 33.5227 34.5475 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 568000 PRESSURE: 568050 97.4826 5.56408 -147.732 5.56408 -92.5205 39.006 -147.732 39.006 -2.38363 GPRESSURE: 568050 67.0939 -5.04821 31.2325 84.1201 -41.0573 -50.5786 -104.069 141.654 60.0958 PRESSAVG: 568050 31.3516 -62.3598 -25.5115 -62.3598 28.2917 -44.8319 -25.5115 -44.8319 -14.5732 GPRESSAVG: 568050 38.7068 -62.7622 -26.4058 -55.9469 27.4898 -48.7403 -21.8772 -28.7298 -18.9026 ENERGY: 568050 2873.9750 12495.9063 6511.0234 246.3308 -120817.0808 1278.0981 0.0000 0.0000 32142.7609 -65268.9863 313.0014 -65046.7949 -65048.5090 310.5813 0.8595 28.7108 459710.8347 15.0234 15.7647 PRESSURE: 568100 314.319 -70.1229 111.314 -70.1229 13.9408 -71.4974 111.314 -71.4974 -414.82 GPRESSURE: 568100 339.08 -233.498 46.6315 -19.7615 -35.4444 196.422 197.099 -88.349 -371.037 PRESSAVG: 568100 -15.6376 104.604 -18.446 104.604 22.5268 86.2595 -18.446 86.2595 -8.95134 GPRESSAVG: 568100 -18.0056 107.482 -17.4941 97.144 23.7871 101.455 -11.2125 67.8211 -12.4073 ENERGY: 568100 2892.9653 12456.0585 6578.4101 261.6567 -120798.1434 1329.6044 0.0000 0.0000 32012.6858 -65266.7627 311.7347 -65043.2658 -65049.8696 311.3174 -28.8535 -22.4673 458703.6781 -0.6874 -2.2086 PRESSURE: 568150 218.802 59.4696 -364.406 59.4696 -66.5148 -58.2304 -364.406 -58.2304 -37.5174 GPRESSURE: 568150 294.123 120.413 -476.155 50.2611 -141.993 -52.7414 -368.078 -29.3576 -9.34921 PRESSAVG: 568150 -52.5842 22.85 -123.197 22.85 -85.4842 -35.5924 -123.197 -35.5924 -68.5208 GPRESSAVG: 568150 -47.0235 10.9707 -140.301 21.7712 -87.421 -38.6126 -125.853 -34.2287 -77.6405 ENERGY: 568150 2949.2440 12452.6533 6610.2869 274.0908 -120641.0088 1104.6896 0.0000 0.0000 31885.5447 -65364.4994 310.4967 -65146.8692 -65133.1617 310.0028 38.2565 47.5934 459202.7517 -68.8631 -70.6950 PRESSURE: 568200 -127.857 -320.565 24.0136 -320.565 -586.333 -114.827 24.0136 -114.827 217.895 GPRESSURE: 568200 -119.608 -320.536 -3.39981 -128.107 -492.846 -103.47 176.351 -173.932 197.379 PRESSAVG: 568200 -20.0904 -33.3577 -19.8582 -33.3577 -42.542 86.8816 -19.8582 86.8816 -11.5597 GPRESSAVG: 568200 -26.1336 -33.6695 -17.9548 -27.3519 -36.8924 86.0234 -27.8417 99.7793 -5.29022 ENERGY: 568200 2896.5418 12409.9220 6556.7639 269.3505 -120555.8380 1213.5779 0.0000 0.0000 31971.4962 -65238.1856 311.3336 -65013.7214 -65024.5049 310.7990 -165.4318 -138.3581 458708.1187 -24.7307 -22.7721 PRESSURE: 568250 -391.729 -189.21 -160.783 -189.21 168.166 -27.4595 -160.783 -27.4595 -115.296 GPRESSURE: 568250 -260.733 -128.792 75.7329 -223.028 145.511 11.0028 -299.464 -121.737 -108.852 PRESSAVG: 568250 -8.72087 85.0166 -64.8322 85.0166 -74.7999 21.9844 -64.8322 21.9844 -27.136 GPRESSAVG: 568250 -5.6858 91.9313 -43.9181 85.6248 -70.5159 23.4546 -59.891 16.9489 -28.5166 ENERGY: 568250 2886.2853 12437.4455 6581.2140 276.3486 -120958.1040 1553.8218 0.0000 0.0000 31958.3018 -65264.6871 311.2052 -65041.2097 -65048.1154 310.7472 -112.9532 -74.6913 458831.1923 -36.8856 -34.9061 PRESSURE: 568300 103.131 -237.675 -82.6951 -237.675 41.3973 179.661 -82.6951 179.661 102.064 GPRESSURE: 568300 181.572 -249.931 -178.593 -222.587 114.629 152.401 -225.039 -26.3852 50.8004 PRESSAVG: 568300 81.5643 -42.051 77.9711 -42.051 81.41 28.4327 77.9711 28.4327 70.5221 GPRESSAVG: 568300 79.8959 -42.0668 54.3378 -44.0636 77.3997 17.8077 75.4469 36.9125 72.5013 ENERGY: 568300 2871.8137 12476.7374 6581.9488 272.9374 -121058.6431 1583.5772 0.0000 0.0000 31992.8567 -65278.7720 311.5416 -65059.1559 -65051.1787 311.3687 82.1975 115.6671 458260.7329 77.8321 76.5990 PRESSURE: 568350 -411.354 49.5252 223.741 49.5252 437.976 -65.5317 223.741 -65.5317 8.65565 GPRESSURE: 568350 -234.192 46.1711 336.488 6.20446 331.068 79.371 298.399 -64.2892 38.8686 PRESSAVG: 568350 57.2021 -38.047 -30.7485 -38.047 -22.2916 48.6689 -30.7485 48.6689 -34.5279 GPRESSAVG: 568350 57.6052 -32.1404 -17.2598 -52.9489 -19.554 53.1684 -46.515 32.4263 -34.3101 ENERGY: 568350 2892.9284 12393.9405 6584.5946 282.0339 -120878.7331 1446.8565 0.0000 0.0000 32050.4555 -65227.9237 312.1025 -65006.0970 -65006.4521 310.8435 11.7593 45.2482 459163.4840 0.1275 1.2471 PRESSURE: 568400 -12.8918 165.303 -220.635 165.303 -204.884 24.3164 -220.635 24.3164 -350.3 GPRESSURE: 568400 49.9745 192.251 -232.714 296.661 -181.967 122.429 -228.574 -45.8866 -361.681 PRESSAVG: 568400 -23.3653 7.90615 20.5448 7.90615 -95.6368 -8.798 20.5448 -8.798 -42.1383 GPRESSAVG: 568400 -20.0443 0.735865 6.0097 33.9545 -100.021 -15.3129 35.5838 -7.40777 -43.1122 ENERGY: 568400 2842.7899 12400.9247 6555.3866 264.6239 -120397.5554 1127.5184 0.0000 0.0000 31882.1584 -65324.1536 310.4637 -65101.9439 -65101.6065 310.8727 -189.3586 -164.5579 460188.4176 -53.7135 -54.3926 PRESSURE: 568450 361.077 -6.32472 -30.7086 -6.32472 74.2903 51.1045 -30.7086 51.1045 163.992 GPRESSURE: 568450 428.16 54.7785 -107.034 -124.991 149.741 -10.7724 -37.8073 62.5933 84.07 PRESSAVG: 568450 45.2074 131.98 -40.5135 131.98 146.233 114.637 -40.5135 114.637 53.6781 GPRESSAVG: 568450 38.3665 143.762 -40.7862 116.322 149.43 107.799 -48.5528 120.77 50.5743 ENERGY: 568450 2871.8902 12426.8874 6536.7185 264.5347 -121031.4196 1587.7214 0.0000 0.0000 32145.4876 -65198.1797 313.0279 -64980.4296 -64959.9920 311.3668 199.7863 220.6572 457525.8630 81.7061 79.4571 PRESSURE: 568500 -583.136 -137.95 -302.052 -137.95 -143.459 172.975 -302.052 172.975 129.712 GPRESSURE: 568500 -532.159 -217.708 -246.224 -143.983 -63.3743 162.37 -265.225 8.73053 130.433 PRESSAVG: 568500 -65.6625 -69.3803 3.60826 -69.3803 38.0208 78.4765 3.60826 78.4765 -0.100267 GPRESSAVG: 568500 -64.8056 -72.3034 8.61248 -76.933 38.4237 79.6062 -10.1837 84.6275 0.849301 TIMING: 568500 CPU: 1874.43, 0.028098/step Wall: 1874.43, 0.028098/step, 1.43222 hours remaining, 81514 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: 568500 2885.6995 12502.6420 6554.4472 274.1308 -120292.5439 1198.7875 0.0000 0.0000 31741.9508 -65134.8861 309.0984 -64907.8547 -64923.1587 311.3633 -198.9609 -155.0334 458381.5381 -9.2473 -8.5109 PRESSURE: 568550 426.101 -109.005 133.736 -109.005 -2.13278 -220.533 133.736 -220.533 -229.942 GPRESSURE: 568550 468.644 -228.259 118.758 -20.2409 -73.7657 -93.517 71.4521 -187.951 -159.067 PRESSAVG: 568550 -65.4071 28.9532 32.6692 28.9532 66.583 -53.4942 32.6692 -53.4942 56.3788 GPRESSAVG: 568550 -55.5024 17.4871 24.9031 47.9317 56.0817 -50.8691 46.4009 -54.3167 54.2876 ENERGY: 568550 2912.0200 12620.6953 6524.8548 252.0634 -120760.8068 1398.1847 0.0000 0.0000 31763.4149 -65289.5738 309.3074 -65061.7512 -65077.1733 310.3979 64.6754 78.6038 458011.7715 19.1849 18.2890 PRESSURE: 568600 -291.73 188.818 -248.278 188.818 -350.232 -131.625 -248.278 -131.625 -225.382 GPRESSURE: 568600 -291.73 235.526 -366.851 259.967 -324.488 -44.1154 -195.403 -184.67 -204.552 PRESSAVG: 568600 50.3084 4.24361 -20.4391 4.24361 26.2269 177.88 -20.4391 177.88 -49.3044 GPRESSAVG: 568600 40.6441 10.6554 -23.5581 0.806048 36.8516 176.59 -25.6701 170.824 -52.5098 ENERGY: 568600 2898.4234 12416.8765 6504.5841 247.3251 -120734.6655 1313.9555 0.0000 0.0000 32073.5131 -65279.9877 312.3271 -65059.5545 -65053.5452 310.5594 -289.1147 -273.5902 458938.6945 9.0770 8.3287 PRESSURE: 568650 -199.353 130.898 -48.003 130.898 205.69 -2.41457 -48.003 -2.41457 538.881 GPRESSURE: 568650 -165.142 118.977 -23.2017 156.598 220.053 7.27768 -231.839 -30.1957 486.866 PRESSAVG: 568650 -33.7981 133.45 15.6661 133.45 34.1537 29.6601 15.6661 29.6601 117.424 GPRESSAVG: 568650 -23.9726 132.332 21.4803 128.019 24.7355 30.5396 13.0666 34.9495 117.409 ENERGY: 568650 2928.8168 12469.9039 6534.0775 265.2585 -120820.7431 1484.1375 0.0000 0.0000 31883.1586 -65255.3904 310.4734 -65034.9156 -65024.2784 312.0528 181.7392 180.5920 457045.5878 39.2600 39.3907 PRESSURE: 568700 3.79906 3.6228 -26.8976 3.6228 92.211 247.856 -26.8976 247.856 -163.403 GPRESSURE: 568700 -9.31645 -146.877 -113.114 23.4304 166.714 189.108 18.4559 342.437 -128.85 PRESSAVG: 568700 32.7718 37.9382 -74.3867 37.9382 -81.258 97.5387 -74.3867 97.5387 -106.05 GPRESSAVG: 568700 18.1254 46.6558 -68.4811 30.7149 -71.0751 94.2846 -82.1974 103.522 -101.147 ENERGY: 568700 2948.7304 12453.7731 6548.4080 246.0422 -120630.8300 1364.2915 0.0000 0.0000 31857.7117 -65211.8730 310.2256 -64989.4251 -64989.4252 311.3385 -22.4642 9.5157 458379.8692 -51.5119 -51.3657 PRESSURE: 568750 218.407 -91.9888 76.3356 -91.9888 236 -471.66 76.3356 -471.66 299.079 GPRESSURE: 568750 339.891 1.22914 40.6722 42.4 188.899 -355.104 -74.2135 -378.344 237.808 PRESSAVG: 568750 -2.10379 -40.6885 -33.4813 -40.6885 74.7635 -19.6378 -33.4813 -19.6378 9.88144 GPRESSAVG: 568750 7.19481 -40.3655 -52.3366 -36.4188 66.3006 -13.7806 -25.3337 -24.6017 2.8631 ENERGY: 568750 2912.6092 12496.5780 6519.3045 270.1308 -120666.5782 1293.5756 0.0000 0.0000 31841.1932 -65333.1869 310.0648 -65108.8099 -65118.2291 310.6728 251.1618 255.5327 457882.3187 27.5137 25.4528 PRESSURE: 568800 -71.3567 29.5053 -97.8705 29.5053 -548.499 -65.19 -97.8705 -65.19 -213.734 GPRESSURE: 568800 -62.0503 64.5608 -99.4944 172.908 -561.995 -4.33617 -23.5418 -181.592 -145.793 PRESSAVG: 568800 153.376 49.8817 -106.23 49.8817 36.6842 -64.2701 -106.23 -64.2701 -18.3057 GPRESSAVG: 568800 155.361 55.7739 -97.5284 53.6103 40.0494 -60.8104 -99.6572 -70.1946 -18.72 ENERGY: 568800 2885.5100 12508.5733 6515.7467 277.6016 -120672.4707 1244.5066 0.0000 0.0000 31981.3496 -65259.1829 311.4296 -65038.0231 -65037.9145 310.9774 -277.8632 -256.6126 458241.2032 57.2516 58.8968 PRESSURE: 568850 -215.173 177.507 46.5136 177.507 -660.474 -321.905 46.5136 -321.905 776.466 GPRESSURE: 568850 -111.844 92.4182 69.6576 157.252 -633.359 -230.253 158.354 -129.465 731.693 PRESSAVG: 568850 -51.0622 -82.5515 -81.0728 -82.5515 33.1771 -85.2728 -81.0728 -85.2728 -46.7885 GPRESSAVG: 568850 -53.8535 -108.209 -78.684 -71.0935 30.1036 -78.0335 -80.7769 -83.5139 -41.3987 ENERGY: 568850 2875.4991 12451.6531 6538.8684 274.5145 -120834.7888 1417.3304 0.0000 0.0000 31969.4840 -65307.4392 311.3140 -65084.6854 -65089.0766 311.1466 -33.0601 -4.5034 458686.1376 -21.5579 -21.7162 PRESSURE: 568900 126.402 -258.449 80.0065 -258.449 -28.7194 109.643 80.0065 109.643 -52.1156 GPRESSURE: 568900 230.951 -118.94 126.478 29.8057 32.9513 -0.715384 123.247 80.9795 -116.461 PRESSAVG: 568900 1.31304 13.2723 32.1669 13.2723 77.5344 13.5505 32.1669 13.5505 45.9551 GPRESSAVG: 568900 8.6191 42.5133 32.6279 3.63372 77.7932 10.126 32.7811 10.6455 46.4453 ENERGY: 568900 2920.8529 12492.1478 6537.0503 255.8773 -121096.5094 1631.7055 0.0000 0.0000 31866.2915 -65392.5841 310.3092 -65170.3098 -65174.5404 311.3309 15.1891 49.1471 458256.7544 41.6008 44.2859 PRESSURE: 568950 171.111 -96.0134 14.0236 -96.0134 498.995 16.2169 14.0236 16.2169 18.2672 GPRESSURE: 568950 139.41 10.3794 10.0537 -198.946 588.028 135.827 -85.2929 118.242 -4.05579 PRESSAVG: 568950 -22.1884 -101.518 -5.54511 -101.518 8.27034 -104.467 -5.54511 -104.467 35.1859 GPRESSAVG: 568950 -19.2075 -115.161 -15.549 -102.771 9.72815 -97.5659 -4.3682 -100.508 33.3678 ENERGY: 568950 2902.7537 12338.3799 6545.7924 266.0657 -120791.7401 1399.9064 0.0000 0.0000 31999.3170 -65339.5250 311.6046 -65116.4794 -65126.3646 311.1251 229.4579 241.1276 459475.6595 7.0893 7.9628 WRITING COORDINATES TO DCD FILE AT STEP 569000 WRITING COORDINATES TO RESTART FILE AT STEP 569000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 569000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 569000 -22.1772 -139.288 -146.481 -139.288 -272.299 85.8898 -146.481 85.8898 48.4913 GPRESSURE: 569000 -40.8591 -86.0783 -77.6681 -211.094 -233.006 96.4069 -141.162 49.0882 92.1645 PRESSAVG: 569000 -9.0749 -20.7143 -70.9345 -20.7143 -86.3198 51.8295 -70.9345 51.8295 -61.4094 GPRESSAVG: 569000 -4.01669 -31.6056 -66.0535 -16.1373 -93.7099 37.235 -75.3644 54.1299 -56.3373 TIMING: 569000 CPU: 1888.51, 0.0281597/step Wall: 1888.51, 0.0281597/step, 1.43145 hours remaining, 81621 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: 569000 2915.4561 12481.6276 6559.3866 275.9193 -120727.7169 1382.0785 0.0000 0.0000 31839.1187 -65274.1302 310.0446 -65050.3030 -65061.5061 310.0549 -81.9950 -60.5668 458691.7968 -52.2680 -51.3546 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 569000 PRESSURE: 569050 -89.2678 -65.1976 -165.237 -65.1976 -154.536 53.552 -165.237 53.552 -794.702 GPRESSURE: 569050 2.42576 -34.0208 -177.99 -14.0379 -81.727 -19.2147 -223.069 40.1222 -836.033 PRESSAVG: 569050 -21.9961 -60.2449 10.561 -60.2449 33.7756 -2.75875 10.561 -2.75875 -37.329 GPRESSAVG: 569050 -19.7595 -41.1194 9.43618 -59.9831 37.2773 -7.73891 19.8636 -4.84749 -36.6842 ENERGY: 569050 2915.7722 12467.4896 6521.3853 268.8693 -120361.7066 1050.9164 0.0000 0.0000 31845.9897 -65291.2842 310.1115 -65070.6268 -65067.3187 310.1708 -346.1686 -305.1113 459520.2647 -8.5165 -6.3888 PRESSURE: 569100 101.737 -32.543 -48.0804 -32.543 -211.579 97.7299 -48.0804 97.7299 207.243 GPRESSURE: 569100 131.948 -70.0526 -65.4408 43.8093 -172.191 42.5199 -103.432 47.8424 216.597 PRESSAVG: 569100 85.0266 5.85961 -6.26404 5.85961 -88.43 56.1607 -6.26404 56.1607 24.9794 GPRESSAVG: 569100 87.2725 3.1096 -21.0629 22.1758 -92.2481 68.884 -14.3009 53.2571 26.6564 ENERGY: 569100 2843.3188 12530.3706 6572.1365 282.1751 -120581.6846 1261.7416 0.0000 0.0000 31687.1010 -65404.8409 308.5642 -65183.4890 -65181.5345 309.4059 32.4669 58.7850 459366.0143 7.1920 7.2269 PRESSURE: 569150 159.975 233.598 -134.827 233.598 -337.258 230.671 -134.827 230.671 256.258 GPRESSURE: 569150 143.292 212.688 -33.4803 164.942 -263.014 142.777 14.8527 130.149 271.075 PRESSAVG: 569150 41.9491 -41.3846 54.5016 -41.3846 41.6357 -36.6095 54.5016 -36.6095 1.92423 GPRESSAVG: 569150 40.1028 -45.9707 62.8433 -52.0891 46.9042 -54.0681 55.7323 -33.9353 -0.0145098 ENERGY: 569150 2886.7478 12418.4599 6561.7498 284.6940 -120952.9764 1525.8039 0.0000 0.0000 31910.1087 -65365.4122 310.7359 -65146.1903 -65140.2739 309.9249 26.3249 50.4512 459326.3810 28.5030 28.9975 PRESSURE: 569200 40.9472 11.8137 -188.186 11.8137 306.319 -102.412 -188.186 -102.412 246.672 GPRESSURE: 569200 76.9606 200.472 -249.433 -15.5323 339.677 -90.835 -165.299 -212.514 278.474 PRESSAVG: 569200 -28.3368 0.242095 -1.38015 0.242095 7.59701 44.8161 -1.38015 44.8161 1.45582 GPRESSAVG: 569200 -21.8432 -0.79969 -0.684414 -3.26986 8.01333 43.166 1.83134 44.0494 -3.12172 ENERGY: 569200 2877.0804 12410.2009 6574.3476 282.1230 -120671.3550 1335.9570 0.0000 0.0000 31830.8836 -65360.7625 309.9644 -65140.8821 -65135.3876 309.9378 197.9793 231.7041 459486.7712 -6.4280 -5.6505 PRESSURE: 569250 204.164 -107.016 113.191 -107.016 543.174 254.064 113.191 254.064 -292.392 GPRESSURE: 569250 207.924 -12.0062 -23.9919 -82.7707 677.757 245.931 201.36 301.601 -391.325 PRESSAVG: 569250 -61.3373 -92.7181 47.2076 -92.7181 -60.4813 -19.3566 47.2076 -19.3566 7.51358 GPRESSAVG: 569250 -66.7513 -83.4464 45.6975 -81.2801 -58.3712 -8.52971 43.4704 -22.4724 10.3619 ENERGY: 569250 2860.1768 12386.6383 6567.9032 262.5951 -120856.5674 1320.6386 0.0000 0.0000 32006.3222 -65452.2931 311.6728 -65235.0118 -65215.8227 310.1015 151.6489 164.7853 458427.5069 -38.1017 -38.2536 PRESSURE: 569300 -487.148 -62.4135 -302.863 -62.4135 -30.191 -261.12 -302.863 -261.12 -132.25 GPRESSURE: 569300 -483.753 -64.4508 -165.465 -183.265 33.464 -230.45 -257.333 -155.481 -161.031 PRESSAVG: 569300 91.481 1.69762 -61.716 1.69762 -84.0748 34.5153 -61.716 34.5153 66.3719 GPRESSAVG: 569300 88.9287 0.183435 -60.8642 0.391486 -83.4647 33.1002 -59.1016 39.6324 67.2652 ENERGY: 569300 2973.5818 12485.4287 6499.5912 243.8049 -120568.8254 1179.5241 0.0000 0.0000 31700.4372 -65486.4574 308.6941 -65264.7160 -65262.6647 310.9270 -216.5297 -203.7734 458317.8631 24.5927 24.2430 PRESSURE: 569350 69.192 386.468 -224.544 386.468 254.895 -181.667 -224.544 -181.667 365.225 GPRESSURE: 569350 137.86 471.327 -41.1634 257.542 212.747 -138.116 -95.1487 -132.419 447.929 PRESSAVG: 569350 -62.6607 -28.074 37.4252 -28.074 -33.736 -41.7826 37.4252 -41.7826 62.9641 GPRESSAVG: 569350 -60.7665 -35.4249 34.1714 -28.9664 -39.067 -40.8075 40.9338 -39.433 67.1341 ENERGY: 569350 2885.8013 12385.3186 6553.3041 278.6545 -120465.8603 1202.7856 0.0000 0.0000 31586.2241 -65573.7721 307.5819 -65349.8260 -65358.8133 308.9492 229.7703 266.1787 457824.4195 -11.1442 -10.8998 PRESSURE: 569400 -465.547 -81.4782 28.1881 -81.4782 -216.394 100.866 28.1881 100.866 -281.07 GPRESSURE: 569400 -364.523 -105.239 84.4673 -92.5233 -179.259 146.699 27.3727 73.8254 -311.212 PRESSAVG: 569400 24.537 144.573 -14.2396 144.573 74.3185 24.2447 -14.2396 24.2447 -4.28103 GPRESSAVG: 569400 23.3939 156.074 -8.88656 149.049 84.4509 18.6594 -17.7713 26.3912 -5.06143 ENERGY: 569400 2894.2044 12440.1344 6541.6654 285.7976 -120631.9976 1124.6276 0.0000 0.0000 31881.9480 -65463.6202 310.4616 -65240.5039 -65244.7877 309.8859 -321.0036 -284.9983 458108.0162 31.5248 34.2611 PRESSURE: 569450 111.496 104.693 110.064 104.693 157.812 -135.477 110.064 -135.477 -386.95 GPRESSURE: 569450 153.468 -20.606 72.0974 106.99 100.926 31.2863 104.237 -79.7331 -321.266 PRESSAVG: 569450 87.0616 67.6913 -68.7372 67.6913 23.5736 4.18554 -68.7372 4.18554 69.5407 GPRESSAVG: 569450 89.9448 51.8757 -85.508 73.997 31.3681 11.2291 -63.2502 1.7337 54.1838 ENERGY: 569450 2940.1438 12349.2860 6554.9932 247.1216 -120501.8330 1124.6442 0.0000 0.0000 31723.3951 -65562.2491 308.9177 -65342.4730 -65337.5038 309.0407 -39.2143 -22.2908 458043.7803 60.0587 58.4989 PRESSURE: 569500 -433.12 65.6767 -34.1458 65.6767 -54.0669 23.8638 -34.1458 23.8638 -459.526 GPRESSURE: 569500 -465.948 18.9922 -4.23971 84.1226 -92.2131 -45.0657 -45.7661 -194.988 -307.189 PRESSAVG: 569500 18.422 -117.28 120.501 -117.28 18.6049 89.8257 120.501 89.8257 43.6242 GPRESSAVG: 569500 13.3772 -110.458 128.19 -119.118 10.7496 85.9055 109.715 88.3944 61.4949 TIMING: 569500 CPU: 1902.49, 0.0279473/step Wall: 1902.49, 0.0279473/step, 1.41678 hours remaining, 81485 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: 569500 2935.1869 12318.1323 6572.4021 272.9222 -120621.3917 1100.5441 0.0000 0.0000 31886.6355 -65535.5685 310.5073 -65315.7092 -65310.4249 309.4125 -315.5710 -288.4502 458470.0758 26.8837 28.5406 PRESSURE: 569550 80.9628 -85.6146 -121.256 -85.6146 505.775 -120.922 -121.256 -120.922 803.142 GPRESSURE: 569550 156.348 -59.2826 -178.49 -88.8519 548.041 -50.012 -85.9292 -265.554 767.366 PRESSAVG: 569550 39.9247 109.51 78.6445 109.51 30.3598 36.6606 78.6445 36.6606 6.41414 GPRESSAVG: 569550 39.2482 106.899 86.5107 113.552 38.8041 24.6156 78.9629 30.7141 -3.03435 ENERGY: 569550 2916.3590 12503.8969 6560.8627 240.0154 -120791.3307 1410.6380 0.0000 0.0000 31630.4826 -65529.0761 308.0129 -65302.8406 -65318.7012 308.9738 463.2930 490.5851 458164.9983 25.5662 25.0060 PRESSURE: 569600 112.305 239.747 -250.947 239.747 -317.367 -450.036 -250.947 -450.036 -108.204 GPRESSURE: 569600 209.563 337.323 -245.026 260.205 -341.81 -281.824 -203.755 -458.746 -26.7348 PRESSAVG: 569600 52.5124 63.821 27.3273 63.821 17.796 -172.433 27.3273 -172.433 -111.543 GPRESSAVG: 569600 49.4481 69.7185 29.0354 57.6153 14.0874 -160.888 30.8826 -177.502 -104.261 ENERGY: 569600 2947.2213 12483.0169 6559.3437 253.7302 -120867.9998 1481.6557 0.0000 0.0000 31784.2029 -65358.8291 309.5098 -65136.7465 -65139.2048 309.9963 -104.4221 -52.9938 459321.8351 -13.7449 -13.5751 PRESSURE: 569650 -296.978 -252.177 295.413 -252.177 -634.842 -100.773 295.413 -100.773 -266.894 GPRESSURE: 569650 -286.289 -212.937 462.503 -370.695 -622.894 -203.988 150.074 -62.1954 -211.447 PRESSAVG: 569650 -46.5783 -19.1069 10.905 -19.1069 -22.3924 -96.5051 10.905 -96.5051 112.043 GPRESSAVG: 569650 -43.3492 -17.8446 3.00813 -20.7004 -28.7499 -98.4799 2.38577 -78.9639 122.205 ENERGY: 569650 2928.5856 12511.9573 6499.3574 258.0388 -120468.7416 1102.8400 0.0000 0.0000 31840.6952 -65327.2671 310.0599 -65102.5011 -65109.9945 310.2719 -399.5713 -373.5433 460168.3972 14.3574 16.7018 PRESSURE: 569700 -24.5216 -227.605 -29.5286 -227.605 124.229 -408.399 -29.5286 -408.399 48.3414 GPRESSURE: 569700 79.779 -128.49 62.3623 -148.387 87.9098 -368.47 157.851 -425.89 41.3254 PRESSAVG: 569700 -99.8088 -60.7911 17.0616 -60.7911 -63.8211 -45.0307 17.0616 -45.0307 39.1843 GPRESSAVG: 569700 -90.6632 -54.9543 20.6288 -58.6213 -66.5702 -53.8886 21.2158 -51.7231 30.1918 ENERGY: 569700 2855.4522 12558.2918 6548.8994 249.3318 -120452.4766 1104.8029 0.0000 0.0000 31861.1387 -65274.5597 310.2590 -65053.6252 -65046.6896 311.6999 49.3495 69.6714 459102.6427 -41.4819 -42.3472 PRESSURE: 569750 247.698 -175.401 -141.434 -175.401 22.4874 -75.6755 -141.434 -75.6755 22.913 GPRESSURE: 569750 202.797 -240.518 -348.158 -44.3736 78.3678 -9.34034 -120.323 -2.58146 8.46027 PRESSAVG: 569750 -9.87133 -65.2732 -48.0967 -65.2732 -140.682 -86.662 -48.0967 -86.662 -65.6724 GPRESSAVG: 569750 -7.8108 -65.2853 -58.4732 -67.967 -130.793 -80.2529 -43.3754 -85.3648 -69.4857 ENERGY: 569750 2868.0484 12503.8451 6554.7480 242.1450 -120851.5080 1433.7041 0.0000 0.0000 31991.2031 -65257.8142 311.5255 -65036.7479 -65030.2233 310.6105 97.6994 96.5417 458578.5076 -72.0754 -69.3632 PRESSURE: 569800 492.345 -182.514 -54.8796 -182.514 158.954 -122.599 -54.8796 -122.599 417.058 GPRESSURE: 569800 442.595 -108.474 -86.6565 -55.1552 178.728 -132.779 -110.029 -99.5971 523.066 PRESSAVG: 569800 87.9461 20.9699 -3.11536 20.9699 97.2058 37.9622 -3.11536 37.9622 17.6961 GPRESSAVG: 569800 85.5981 19.6485 -4.53741 25.715 95.4377 38.4608 -1.59658 41.1208 20.7764 ENERGY: 569800 2809.3122 12417.2825 6536.6688 261.0854 -120986.9541 1616.3259 0.0000 0.0000 32000.0185 -65346.2608 311.6114 -65125.2629 -65117.4451 311.0121 356.1190 381.4631 458160.3889 67.6160 67.2707 PRESSURE: 569850 -403.484 204.741 -144.804 204.741 120.324 56.9218 -144.804 56.9218 -1.4737 GPRESSURE: 569850 -375.775 248.466 -293.137 185.984 94.6063 13.7434 12.4218 112.247 37.1514 PRESSAVG: 569850 10.1167 -54.536 -51.0867 -54.536 44.0414 -55.3379 -51.0867 -55.3379 -27.2639 GPRESSAVG: 569850 10.9001 -44.2067 -33.0522 -57.2297 40.0608 -53.7974 -55.748 -57.5835 -22.3801 ENERGY: 569850 2867.9155 12483.2214 6451.1951 251.4099 -120604.9844 1277.4482 0.0000 0.0000 31880.8486 -65392.9457 310.4509 -65174.6476 -65159.7894 310.5806 -94.8777 -81.3392 459693.3977 8.9647 9.5269 PRESSURE: 569900 -86.6239 28.7828 18.6508 28.7828 -236.699 188.34 18.6508 188.34 125.034 GPRESSURE: 569900 -137.279 12.1292 -57.4047 -3.77882 -84.8747 194.535 23.0129 220.132 54.4159 PRESSAVG: 569900 6.37371 -167.139 -63.4599 -167.139 14.2687 70.8051 -63.4599 70.8051 -73.3897 GPRESSAVG: 569900 1.83803 -173.141 -67.6539 -168.665 13.6821 67.251 -61.0974 74.634 -71.7281 ENERGY: 569900 2864.0464 12419.8101 6478.8639 261.8220 -120429.9500 1203.3395 0.0000 0.0000 31906.9651 -65295.1030 310.7053 -65076.0970 -65066.2187 310.0839 -66.0961 -55.9125 459579.9907 -17.5824 -18.7360 PRESSURE: 569950 40.4002 257.567 143.09 257.567 17.2214 -99.5805 143.09 -99.5805 209.456 GPRESSURE: 569950 55.1039 153.48 246.334 182.754 46.8768 6.34573 159.435 -214.814 314.404 PRESSAVG: 569950 -83.8397 -16.8796 22.757 -16.8796 12.7344 39.8145 22.757 39.8145 -26.2035 GPRESSAVG: 569950 -81.2863 -29.325 22.8401 -15.8166 12.6646 46.6281 30.378 31.029 -25.2642 ENERGY: 569950 2877.9288 12459.9859 6519.8147 273.3152 -120614.5469 1377.7579 0.0000 0.0000 31854.1483 -65251.5962 310.1909 -65032.2924 -65023.6767 310.6199 89.0257 138.7949 458380.8695 -32.4363 -31.2953 WRITING COORDINATES TO DCD FILE AT STEP 570000 WRITING COORDINATES TO RESTART FILE AT STEP 570000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 570000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 570000 182.649 -280.831 118.653 -280.831 50.1316 -362.217 118.653 -362.217 -573.41 GPRESSURE: 570000 227.644 -266.738 135.585 -276.631 -3.78853 -386.4 205.825 -371.962 -497.067 PRESSAVG: 570000 86.2715 -65.0109 175.804 -65.0109 20.6231 4.41651 175.804 4.41651 -72.4263 GPRESSAVG: 570000 80.8652 -60.5805 186.318 -62.9778 23.2477 -3.18522 168.696 12.4673 -67.9985 TIMING: 570000 CPU: 1916.64, 0.0283024/step Wall: 1916.64, 0.0283024/step, 1.43084 hours remaining, 81612 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: 570000 2894.2829 12469.2017 6523.5418 263.1369 -120706.0877 1403.0858 0.0000 0.0000 31937.4201 -65215.4183 311.0018 -64994.3142 -64990.8846 310.9282 -113.5429 -91.0704 458918.3847 11.4894 12.0381 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 570000 PRESSURE: 570050 306.172 27.9363 -75.1005 27.9363 81.15 184.066 -75.1005 184.066 -156.474 GPRESSURE: 570050 427.21 36.8065 -1.915 -229.185 186.739 144.273 -77.3634 46.4591 -314.903 PRESSAVG: 570050 -38.0221 -80.1427 66.8541 -80.1427 99.4685 -77.8791 66.8541 -77.8791 -16.8779 GPRESSAVG: 570050 -39.0962 -78.6563 60.8883 -84.9945 96.9629 -75.2437 69.378 -75.7056 -16.4331 ENERGY: 570050 2919.4318 12381.6377 6540.7282 253.0603 -120635.0704 1358.5198 0.0000 0.0000 31853.0968 -65328.5957 310.1807 -65113.8108 -65084.7863 310.9851 76.9494 99.6819 459770.7904 14.8562 13.8112 PRESSURE: 570100 -161.366 -14.8654 84.6691 -14.8654 -330.623 -86.9728 84.6691 -86.9728 261.332 GPRESSURE: 570100 -47.6922 49.0437 195.664 13.6276 -251.464 -17.507 2.58394 -175.828 158.408 PRESSAVG: 570100 -90.992 -99.9993 57.676 -99.9993 -72.4834 48.0142 57.676 48.0142 -6.32086 GPRESSAVG: 570100 -97.4388 -99.5917 53.332 -101.094 -71.2181 44.8277 47.3104 43.0264 -9.12293 ENERGY: 570100 2871.4721 12410.2331 6458.2658 266.8913 -120363.9842 1122.0579 0.0000 0.0000 31832.0664 -65402.9976 309.9759 -65183.6602 -65177.6133 309.6265 -76.8856 -46.9158 459703.3504 -56.5988 -59.2599 PRESSURE: 570150 373.664 -28.4096 139.24 -28.4096 588.474 214.007 139.24 214.007 299.332 GPRESSURE: 570150 451.127 -116.661 155.208 -48.6749 568.42 157.854 55.3835 198.293 304.675 PRESSAVG: 570150 57.5508 -27.5994 18.9578 -27.5994 -2.29745 75.315 18.9578 75.315 -1.38615 GPRESSAVG: 570150 57.3718 -23.575 27.892 -26.974 -4.90515 69.7005 29.7426 80.0378 -0.294407 ENERGY: 570150 2806.2723 12424.2962 6555.6209 262.4134 -120871.0786 1569.0647 0.0000 0.0000 31782.6108 -65470.8003 309.4943 -65248.3347 -65255.9976 310.6730 420.4900 441.4074 457839.9343 17.9557 17.3908 PRESSURE: 570200 -342.696 -251.774 -97.7137 -251.774 192.984 -104.246 -97.7137 -104.246 -79.3783 GPRESSURE: 570200 -355.46 -161.353 -69.0603 -68.3443 251.949 -150.137 -136.799 -125.752 -121.748 PRESSAVG: 570200 -40.5627 15.4467 -51.6125 15.4467 72.1357 53.8396 -51.6125 53.8396 -27.6124 GPRESSAVG: 570200 -44.0076 13.5205 -45.6176 6.20676 72.6363 60.3991 -57.2227 44.4247 -32.9383 ENERGY: 570200 2875.2291 12276.0400 6497.4107 259.9906 -120549.8858 1161.3462 0.0000 0.0000 32035.5667 -65444.3025 311.9576 -65225.7713 -65221.2739 309.7027 -76.3636 -75.0864 458915.4683 1.3202 -1.4365 PRESSURE: 570250 -420.094 80.7053 32.9313 80.7053 -637.712 -56.9417 32.9313 -56.9417 325.557 GPRESSURE: 570250 -344.579 72.2742 26.1519 91.7654 -564.423 -186.082 -101.904 -69.4345 260.897 PRESSAVG: 570250 -93.3914 -34.1772 52.0141 -34.1772 64.4143 44.3567 52.0141 44.3567 31.8578 GPRESSAVG: 570250 -82.1272 -39.6233 49.9993 -23.0453 57.1073 39.7577 59.6239 47.3816 24.4183 ENERGY: 570250 2905.2902 12231.9139 6545.6204 263.8572 -120723.5824 1424.8696 0.0000 0.0000 31868.9525 -65483.0787 310.3351 -65263.0832 -65263.6064 310.1991 -244.0829 -216.0350 459596.7645 0.9602 -0.2005 PRESSURE: 570300 -213.441 -221.527 122.397 -221.527 138.913 -130.717 122.397 -130.717 -297.123 GPRESSURE: 570300 -239.661 -108.744 222.326 -205.501 157.369 -105.473 138.666 -201.081 -242.133 PRESSAVG: 570300 -87.4277 -39.826 -13.7448 -39.826 -48.0602 -116.804 -13.7448 -116.804 -127.463 GPRESSAVG: 570300 -101.768 -26.7439 -9.02894 -54.1106 -39.5569 -112.635 -5.26149 -119.367 -125.366 ENERGY: 570300 2843.0396 12401.8341 6519.3946 256.1416 -120654.9144 1314.4201 0.0000 0.0000 31775.2393 -65544.8452 309.4225 -65326.0342 -65322.1028 309.7629 -123.8835 -108.1414 458741.6366 -87.6502 -88.8970 PRESSURE: 570350 -500.285 144.465 182.195 144.465 86.6173 -123.135 182.195 -123.135 -9.32701 GPRESSURE: 570350 -388.802 113.167 143.824 206.938 127.02 -91.9401 170.552 -57.8884 -116.033 PRESSAVG: 570350 -30.2764 8.28977 164.286 8.28977 36.8183 3.04181 164.286 3.04181 -30.1125 GPRESSAVG: 570350 -30.6162 0.560797 159.051 19.2767 36.3625 -0.854749 161.971 2.79245 -29.5179 ENERGY: 570350 2874.5148 12372.5117 6527.8733 249.5341 -120878.7816 1391.6357 0.0000 0.0000 31997.6765 -65465.0355 311.5886 -65248.4746 -65233.7720 309.7835 -140.9982 -125.9381 459680.7573 -7.8568 -7.9239 LDB: TIME 1934.24 LOAD: AVG 2.57076 MAX 2.75912 PROXIES: TOTAL 426 MAXPE 7 MAXPATCH 8 None 0.654521 LDB: TIME 1934.25 LOAD: AVG 2.57076 MAX 2.6199 PROXIES: TOTAL 446 MAXPE 9 MAXPATCH 9 Refine 0.654521 PRESSURE: 570400 152.523 336.929 -203.448 336.929 197.396 373.778 -203.448 373.778 -18.1365 GPRESSURE: 570400 210.2 347.782 -235.588 331.183 151.54 330.174 -277.193 283.915 13.4917 PRESSAVG: 570400 -68.0499 10.0991 25.0828 10.0991 -18.0239 -39.8461 25.0828 -39.8461 -12.0169 GPRESSAVG: 570400 -61.7037 16.5102 21.0579 8.70634 -17.1896 -44.246 32.1438 -43.9388 -14.2629 ENERGY: 570400 2910.6370 12405.1012 6537.1208 252.9699 -120723.8846 1418.6619 0.0000 0.0000 31705.3970 -65493.9969 308.7424 -65274.3058 -65269.2714 310.0746 110.5943 125.0771 458572.5043 -32.6969 -31.0521 PRESSURE: 570450 283.526 164.266 159.581 164.266 50.667 328.205 159.581 328.205 -116.293 GPRESSURE: 570450 350.292 148.122 124.72 220.141 127.685 384.752 17.6046 198.001 -169.736 PRESSAVG: 570450 -36.0937 -53.0396 29.0693 -53.0396 -15.9863 -62.1586 29.0693 -62.1586 9.32993 GPRESSAVG: 570450 -37.4306 -58.0037 35.3726 -48.9112 -19.717 -54.5612 29.2728 -57.0982 16.1933 ENERGY: 570450 2887.8971 12375.2340 6557.5496 251.6637 -120906.8333 1537.6652 0.0000 0.0000 31584.0033 -65712.8203 307.5603 -65493.4819 -65490.6686 309.1257 72.6333 102.7468 457974.4047 -14.2500 -13.6514 PRESSURE: 570500 -140.608 10.0451 454.39 10.0451 -434.564 138.957 454.39 138.957 416.36 GPRESSURE: 570500 -12.6562 123.306 451.62 34.3501 -523.066 89.008 375.709 244.953 354.9 PRESSAVG: 570500 17.9156 158.759 119.748 158.759 -36.4674 62.8177 119.748 62.8177 33.933 GPRESSAVG: 570500 9.39992 153.1 126.211 144.995 -29.5434 56.6551 120.659 68.3567 27.5732 TIMING: 570500 CPU: 1930.86, 0.0284374/step Wall: 1930.86, 0.0284374/step, 1.43372 hours remaining, 81526 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: 570500 2891.0939 12368.6621 6585.8668 258.7797 -120798.9081 1271.5835 0.0000 0.0000 31634.9496 -65787.9726 308.0564 -65570.8827 -65562.2068 308.6622 -52.9373 -60.2739 458330.0925 5.1270 2.4766 PRESSURE: 570550 60.5399 246.931 99.3142 246.931 350.026 60.3627 99.3142 60.3627 617.131 GPRESSURE: 570550 16.1609 152.723 77.1397 294.396 388.459 117.226 93.9371 48.0432 679.835 PRESSAVG: 570550 139.772 64.0145 47.5189 64.0145 -20.2382 172.804 47.5189 172.804 116.302 GPRESSAVG: 570550 138.657 67.676 46.6813 68.6539 -26.057 174.695 36.9911 178.045 113.922 ENERGY: 570550 2872.4752 12423.2727 6519.4870 285.4782 -121316.9794 1700.1197 0.0000 0.0000 31734.2936 -65781.8530 309.0238 -65559.7041 -65570.4419 308.8944 342.5656 361.4852 457607.3354 78.6116 75.5075 PRESSURE: 570600 -176.829 160.532 -10.7446 160.532 -639.493 108.024 -10.7446 108.024 -17.6338 GPRESSURE: 570600 -183.138 191.749 71.8139 228.088 -563.727 124.712 -5.88113 -50.1907 -10.812 PRESSAVG: 570600 20.1022 62.6395 58.0854 62.6395 61.2958 -24.4446 58.0854 -24.4446 88.2502 GPRESSAVG: 570600 20.2606 67.0064 57.5455 62.2281 66.1334 -22.1871 69.309 -22.8618 84.635 ENERGY: 570600 2899.8053 12282.4219 6548.7823 283.2050 -120794.8608 1270.5983 0.0000 0.0000 31600.3748 -65909.6731 307.7197 -65692.6739 -65682.6664 308.4824 -277.9850 -252.5591 458993.4065 56.5494 57.0097 PRESSURE: 570650 -102.559 -5.64344 -264 -5.64344 415.217 -175.411 -264 -175.411 49.3612 GPRESSURE: 570650 4.89925 -124.589 -144.894 -113.327 339.729 -163.895 -73.208 -275.923 18.0328 PRESSAVG: 570650 14.2515 -7.5408 30.0199 -7.5408 -77.6232 53.8438 30.0199 53.8438 -72.5411 GPRESSAVG: 570650 24.095 -16.2331 28.4887 -11.893 -88.4514 64.9253 22.5438 34.0001 -72.2399 ENERGY: 570650 2868.7911 12254.9429 6539.8243 270.6641 -121063.2775 1489.7149 0.0000 0.0000 31594.5097 -66044.8305 307.6626 -65826.9003 -65821.3479 307.8564 120.6731 120.8872 458123.6431 -45.3043 -45.5321 PRESSURE: 570700 -53.5732 -271.855 -354.368 -271.855 -125.031 -95.2643 -354.368 -95.2643 498.828 GPRESSURE: 570700 -58.912 -216.327 -404.988 -233.567 -20.2683 6.88588 -212.654 -174.941 461.474 PRESSAVG: 570700 -30.2115 -46.8341 -63.7114 -46.8341 18.5876 -12.2727 -63.7114 -12.2727 27.3546 GPRESSAVG: 570700 -33.8448 -56.1791 -63.7405 -46.3088 20.664 -9.97669 -52.5479 -1.11334 24.9871 ENERGY: 570700 2844.0441 12338.7358 6515.6043 272.9347 -121253.0116 1560.8318 0.0000 0.0000 31851.4260 -65869.4348 310.1644 -65653.6896 -65639.4275 308.5669 106.7411 127.4312 457843.3278 5.2436 3.9354 PRESSURE: 570750 -103.078 192.556 70.9994 192.556 -466.318 113.318 70.9994 113.318 -556.033 GPRESSURE: 570750 -24.9109 285.867 8.53302 157.788 -448.298 199.683 53.2098 41.9931 -571.273 PRESSAVG: 570750 57.9292 -65.5884 -68.8553 -65.5884 80.1817 -5.73954 -68.8553 -5.73954 9.23692 GPRESSAVG: 570750 55.3574 -45.6051 -67.4293 -66.6439 72.5159 -1.21965 -71.0679 -8.57402 16.0816 ENERGY: 570750 2877.0676 12472.1976 6520.3616 255.4739 -120572.1649 1137.6082 0.0000 0.0000 31613.7355 -65695.7205 307.8498 -65474.3957 -65481.0914 309.2753 -375.1428 -348.1608 459473.6265 49.1159 47.9850 PRESSURE: 570800 -260.531 -136.174 245.953 -136.174 74.1326 105.757 245.953 105.757 30.6631 GPRESSURE: 570800 -252.406 -177.717 148.272 -168.676 40.3555 48.1294 235.047 98.3295 107.243 PRESSAVG: 570800 43.5158 74.0227 8.49015 74.0227 -56.9599 0.687283 8.49015 0.687283 79.6964 GPRESSAVG: 570800 52.2868 56.6702 9.88582 73.2211 -65.0374 -7.67411 10.4482 4.62005 76.1125 ENERGY: 570800 2832.5558 12508.4322 6470.3917 263.6463 -120881.4085 1455.1331 0.0000 0.0000 31602.9709 -65748.2785 307.7450 -65529.5230 -65525.0176 309.1451 -51.9119 -34.9356 458954.4987 22.0841 21.1207 PRESSURE: 570850 -374.076 -171.153 -247.241 -171.153 -250.062 329.438 -247.241 329.438 -76.559 GPRESSURE: 570850 -247.424 36.4668 -322.999 -176.663 -248.397 292.467 -194.699 342.696 -140.798 PRESSAVG: 570850 -33.0531 30.4156 -26.993 30.4156 -17.9661 -32.0237 -26.993 -32.0237 -88.9847 GPRESSAVG: 570850 -43.9618 37.9733 -22.6998 21.5629 -18.1385 -27.7439 -24.0805 -28.4447 -80.2555 ENERGY: 570850 2888.2463 12421.9452 6591.2550 263.5295 -120721.6365 1322.0237 0.0000 0.0000 31512.1627 -65722.4741 306.8607 -65503.3272 -65500.6580 307.9151 -233.5656 -212.2061 459623.0009 -46.6679 -47.4519 PRESSURE: 570900 -233.21 -290.437 -180.059 -290.437 -39.0412 -3.46825 -180.059 -3.46825 244.42 GPRESSURE: 570900 -198.198 -310.002 -214.829 -243.387 71.9525 50.8696 -126.596 24.4725 161.191 PRESSAVG: 570900 -42.213 -155.23 83.8094 -155.23 -80.8906 145.091 83.8094 145.091 -9.72993 GPRESSAVG: 570900 -36.9316 -153.582 89.14 -151.147 -80.1665 146.874 68.656 140.137 -16.5277 ENERGY: 570900 2876.1689 12378.6471 6523.3301 271.0588 -120961.1065 1562.2312 0.0000 0.0000 31609.6960 -65739.9745 307.8105 -65519.7031 -65521.9668 308.7574 -9.2770 11.6487 459434.6224 -44.2778 -44.5420 PRESSURE: 570950 150.662 269.319 52.9996 269.319 -86.0903 88.8527 52.9996 88.8527 -56.3567 GPRESSURE: 570950 198.305 428.948 9.58829 334.177 -41.037 25.3147 155.542 58.7604 -74.0712 PRESSAVG: 570950 -71.0759 -1.91467 15.3743 -1.91467 1.82669 -82.2172 15.3743 -82.2172 -42.7341 GPRESSAVG: 570950 -76.6584 -6.59458 6.53618 3.90302 3.59324 -79.4396 20.8349 -67.6544 -46.7398 ENERGY: 570950 2875.7275 12300.4012 6537.8707 254.9814 -121089.4747 1547.5656 0.0000 0.0000 31841.3269 -65731.6014 310.0661 -65516.8313 -65499.2801 308.9472 2.7385 27.7322 459468.1975 -37.3278 -39.9350 PRESSURE: 571000 536.488 -151.711 -131.103 -151.711 69.0213 241.065 -131.103 241.065 -342.557 GPRESSURE: 571000 503.429 -122.309 -139.707 -131.332 -50.7805 252.831 -96.3595 83.2229 -181.904 PRESSAVG: 571000 103.631 82.2388 172.342 82.2388 2.87612 34.8986 172.342 34.8986 -1.72503 GPRESSAVG: 571000 103.36 93.7217 161.276 83.7531 -2.70509 9.95647 175.343 34.2983 1.65894 TIMING: 571000 CPU: 1944.89, 0.0280723/step Wall: 1944.89, 0.0280723/step, 1.41141 hours remaining, 81812 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: 571000 2824.8297 12471.7798 6516.1945 270.1391 -120706.7580 1411.5709 0.0000 0.0000 31611.0353 -65601.2086 307.8235 -65378.9442 -65391.6879 309.3972 87.6508 90.2481 460935.5840 34.9275 34.1046 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 571000 WRITING COORDINATES TO DCD FILE AT STEP 571000 WRITING COORDINATES TO RESTART FILE AT STEP 571000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 571000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 571050 -538.633 170.016 -42.6534 170.016 12.4205 137.599 -42.6534 137.599 263.873 GPRESSURE: 571050 -426.862 190.634 -69.2099 23.3222 75.4495 79.7107 -1.01784 184.733 158.379 PRESSAVG: 571050 -99.4622 49.1472 -31.0466 49.1472 -16.5345 -7.80188 -31.0466 -7.80188 76.8095 GPRESSAVG: 571050 -100.75 49.6043 -24.5753 37.713 -15.33 9.91187 -43.8985 -16.5757 79.7201 ENERGY: 571050 2835.1786 12404.8472 6481.1183 268.8447 -120622.4355 1468.3242 0.0000 0.0000 31698.1094 -65466.0130 308.6714 -65243.9101 -65257.8161 308.6552 -87.4466 -64.3444 459950.7835 -13.0624 -12.1200 PRESSURE: 571100 39.2995 -126.206 -52.1074 -126.206 -116.882 63.9953 -52.1074 63.9953 585.129 GPRESSURE: 571100 143.617 -54.2284 96.7469 -115.405 -118.327 -22.7352 114.367 111.777 509.491 PRESSAVG: 571100 -112.322 57.7753 72.0475 57.7753 -53.6492 -9.08945 72.0475 -9.08945 43.1642 GPRESSAVG: 571100 -101.526 59.6767 67.4602 66.5805 -53.6145 -15.6687 96.5577 -3.09391 34.0209 ENERGY: 571100 2831.3211 12436.9755 6583.9054 267.9133 -120540.6896 1283.1013 0.0000 0.0000 31716.0991 -65421.3739 308.8466 -65199.2526 -65210.7911 308.8770 169.1821 178.2605 460520.0276 -40.9357 -40.3734 PRESSURE: 571150 -152.708 -159.93 -64.3301 -159.93 134.504 -29.2136 -64.3301 -29.2136 110.362 GPRESSURE: 571150 -39.1092 -116.267 -37.3739 -234.071 70.9158 -36.1043 -13.0855 -29.9257 205.788 PRESSAVG: 571150 94.7053 -100.677 120.763 -100.677 -15.3036 -21.5029 120.763 -21.5029 -46.2456 GPRESSAVG: 571150 91.7129 -99.9919 123.166 -105.466 -26.5775 -18.3322 111.495 -27.2986 -34.6831 ENERGY: 571150 2847.7876 12380.0899 6512.1098 252.6100 -120782.7251 1423.6244 0.0000 0.0000 31909.5593 -65456.9440 310.7305 -65234.7333 -65246.8465 309.9782 30.7191 79.1980 460017.0285 11.0520 10.1508 PRESSURE: 571200 597.323 -5.44349 -118.289 -5.44349 -170.076 472.044 -118.289 472.044 -251.455 GPRESSURE: 571200 535.354 231.134 -170.088 -51.6275 -59.0912 360.189 -31.6435 439.87 -287.582 PRESSAVG: 571200 17.4169 -98.8858 29.2422 -98.8858 65.0021 -15.4402 29.2422 -15.4402 136.641 GPRESSAVG: 571200 11.2823 -106.106 28.1136 -90.5092 72.9195 -24.5236 30.1257 -16.7797 133.386 ENERGY: 571200 2923.7744 12414.4767 6496.8162 262.7315 -120752.8649 1360.2347 0.0000 0.0000 31821.3428 -65473.4887 309.8715 -65251.9123 -65258.9954 309.9740 58.5971 62.8936 459433.4523 73.0200 72.5294 PRESSURE: 571250 -452.673 -77.8127 -522.427 -77.8127 176.731 -261.562 -522.427 -261.562 -458.53 GPRESSURE: 571250 -349.781 -68.3084 -561.432 -153.332 221.028 -154 -490.633 -216.504 -538.37 PRESSAVG: 571250 6.43458 5.18921 -53.5446 5.18921 -6.39755 -13.5501 -53.5446 -13.5501 -97.3146 GPRESSAVG: 571250 1.52067 3.43172 -50.9931 5.16471 1.68584 -4.29719 -54.6188 -13.9229 -96.5896 ENERGY: 571250 2898.0084 12236.0416 6496.0281 270.7661 -120672.5301 1379.5223 0.0000 0.0000 31804.5576 -65587.6059 309.7080 -65368.2898 -65363.8932 309.3125 -244.8240 -222.3743 460341.7276 -32.4259 -31.1277 PRESSURE: 571300 131.78 89.7386 255.932 89.7386 325.244 71.7801 255.932 71.7801 491.313 GPRESSURE: 571300 121.484 229.347 193.652 174.035 373.767 -6.34171 123.307 229.356 554.44 PRESSAVG: 571300 -23.9256 -74.0227 -41.0612 -74.0227 -14.6008 38.8418 -41.0612 38.8418 143.044 GPRESSAVG: 571300 -14.7821 -65.9038 -46.8437 -75.5541 -14.459 32.7792 -43.2617 42.1829 139.099 ENERGY: 571300 2839.7681 12309.4575 6511.5387 243.5576 -120881.1347 1665.4247 0.0000 0.0000 31669.4546 -65641.9336 308.3924 -65421.7345 -65425.1446 308.1089 316.1123 349.8969 459595.1990 34.8392 36.6194 PRESSURE: 571350 150.925 -217.063 -292.782 -217.063 184.187 -2.0483 -292.782 -2.0483 579.644 GPRESSURE: 571350 167.808 -78.3087 -163.848 -60.9656 241.688 -68.3994 -122.311 156.675 529.602 PRESSAVG: 571350 -56.883 -117.604 56.5533 -117.604 -40.3937 -73.958 56.5533 -73.958 -17.725 GPRESSAVG: 571350 -61.4105 -108.144 58.5724 -121.132 -40.3698 -73.1153 64.7491 -82.2905 -13.1365 ENERGY: 571350 2803.9340 12359.5294 6524.3944 253.1922 -120878.8491 1634.3326 0.0000 0.0000 31719.1064 -65584.3602 308.8759 -65368.4294 -65355.9432 307.9878 304.9186 313.0325 460284.2819 -38.3339 -38.3056 PRESSURE: 571400 215.373 5.59395 -26.5518 5.59395 195.895 -143.18 -26.5518 -143.18 171.701 GPRESSURE: 571400 291.969 15.9828 67.381 -135.74 142.417 -56.0335 -219.231 -106.934 205.296 PRESSAVG: 571400 -70.5742 -132.738 -11.6157 -132.738 43.3109 -38.82 -11.6157 -38.82 15.924 GPRESSAVG: 571400 -68.4124 -138.236 -13.7327 -146.327 48.2821 -40.114 -2.88263 -25.8353 7.65252 ENERGY: 571400 2872.8737 12377.2287 6541.8662 258.3436 -120617.7313 1341.6937 0.0000 0.0000 31646.7186 -65579.0069 308.1710 -65357.0724 -65366.2598 309.2193 194.3230 213.2273 460364.8539 -3.7798 -4.1593 PRESSURE: 571450 192.802 158.061 185.468 158.061 -557.138 -17.2199 185.468 -17.2199 -877.504 GPRESSURE: 571450 201.287 188.611 73.8463 22.8466 -556.054 -118.125 75.6083 67.6737 -797.159 PRESSAVG: 571450 39.1066 -21.5009 9.69218 -21.5009 58.6192 150.776 9.69218 150.776 -27.4801 GPRESSAVG: 571450 44.4931 -22.5454 3.86605 -16.7793 44.5221 140.104 -0.687072 140.92 -23.9072 ENERGY: 571450 2968.5896 12280.2153 6563.0248 279.2493 -120651.7698 1366.1291 0.0000 0.0000 31671.8607 -65522.7011 308.4158 -65300.5156 -65312.2258 309.0357 -413.9469 -383.9754 460204.3423 23.4153 21.7027 PRESSURE: 571500 578.293 -15.8159 30.7904 -15.8159 5.28917 36.7121 30.7904 36.7121 914.553 GPRESSURE: 571500 502.996 26.2352 -12.093 -12.3095 100.018 102.947 178.959 221.391 974.206 PRESSAVG: 571500 -21.6996 -37.8622 22.2911 -37.8622 -34.6178 -42.0562 22.2911 -42.0562 -88.9015 GPRESSAVG: 571500 -23.5233 -34.1428 17.1778 -37.6885 -29.9557 -26.6594 29.994 -44.2969 -92.8507 TIMING: 571500 CPU: 1958.99, 0.0281869/step Wall: 1958.99, 0.0281869/step, 1.41326 hours remaining, 81554 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: 571500 2855.9890 12399.5097 6539.5367 245.6888 -121000.1678 1614.5771 0.0000 0.0000 31811.3097 -65533.5568 309.7738 -65314.2826 -65310.3921 308.9544 499.3784 525.7402 459023.3247 -48.4063 -48.7766 PRESSURE: 571550 6.00372 -143.146 134.183 -143.146 -261.644 112.141 134.183 112.141 127.776 GPRESSURE: 571550 177.539 -189.65 75.637 -27.4874 -324.935 101.276 206.556 177.303 104.729 PRESSAVG: 571550 93.7943 -118.004 -34.1268 -118.004 50.5444 63.3986 -34.1268 63.3986 48.6269 GPRESSAVG: 571550 91.5922 -126.605 -26.6057 -96.8553 48.1293 59.7693 -41.0544 74.7317 53.6999 ENERGY: 571550 2906.5317 12338.9296 6536.3616 253.8676 -121426.8749 1671.5411 0.0000 0.0000 32065.5525 -65654.0908 312.2496 -65434.1117 -65430.7065 309.6274 -42.6215 -14.2225 460008.0362 64.3219 64.4738 PRESSURE: 571600 382.747 64.7929 -147.466 64.7929 232.367 338.553 -147.466 338.553 227.246 GPRESSURE: 571600 393.877 36.645 -98.7296 122.37 284.712 161.044 -178.193 159.569 223.557 PRESSAVG: 571600 30.4831 132.696 83.5384 132.696 13.8124 80.7545 83.5384 80.7545 14.3078 GPRESSAVG: 571600 25.6633 142.571 74.2006 121.153 24.4473 80.8968 99.1863 74.855 7.44489 ENERGY: 571600 2800.1650 12504.1902 6571.8911 269.3577 -121020.4435 1492.1168 0.0000 0.0000 31667.8824 -65714.8402 308.3771 -65495.1217 -65493.2432 309.2478 280.7864 300.7153 459971.3153 19.5344 19.1852 PRESSURE: 571650 296.627 -87.2357 75.9959 -87.2357 -132.126 21.7216 75.9959 21.7216 193.6 GPRESSURE: 571650 255.246 -162.413 104.327 -6.34801 -74.0527 -20.7712 125.755 46.2193 249.884 PRESSAVG: 571650 44.3244 -119.433 -0.984525 -119.433 29.3132 120.606 -0.984525 120.606 -64.3155 GPRESSAVG: 571650 46.1231 -125.979 4.74575 -122.994 28.3171 115.821 -16.9086 107.551 -68.2721 ENERGY: 571650 2921.8179 12373.7017 6513.6688 231.3275 -120879.2265 1271.7979 0.0000 0.0000 31758.2761 -65808.6365 309.2573 -65588.2455 -65589.3612 309.0301 119.3671 143.6925 459862.9761 3.1074 2.0560 PRESSURE: 571700 -37.6972 370.396 159.703 370.396 49.6333 172.195 159.703 172.195 129.861 GPRESSURE: 571700 -34.845 348.354 112.602 354.277 82.5685 224.701 136.133 267.085 162.312 PRESSAVG: 571700 27.569 -34.0294 -32.3187 -34.0294 -10.8243 -1.62675 -32.3187 -1.62675 78.7558 GPRESSAVG: 571700 28.6122 -25.7549 -34.5515 -33.5165 -9.00613 3.23093 -28.5765 16.0447 80.7002 ENERGY: 571700 2912.1760 12312.4455 6497.5398 261.4988 -121140.4092 1443.0208 0.0000 0.0000 31794.9249 -65918.8033 309.6142 -65701.1700 -65694.0514 309.1045 47.2657 70.0119 459883.6524 31.8335 33.4354 PRESSURE: 571750 187.711 76.8883 -93.6443 76.8883 -768.526 -222.153 -93.6443 -222.153 229.762 GPRESSURE: 571750 125.091 66.0512 11.556 12.1764 -592.957 -226.167 44.541 -302.501 227.875 PRESSAVG: 571750 9.40253 79.9895 100.354 79.9895 10.1681 -40.6909 100.354 -40.6909 83.4371 GPRESSAVG: 571750 5.96685 80.6181 104.426 81.3594 5.96409 -42.725 96.5743 -40.4964 86.9727 ENERGY: 571750 2881.1321 12312.6187 6498.8751 270.2485 -120575.5740 1374.3495 0.0000 0.0000 31500.5289 -65737.8212 306.7474 -65513.1260 -65538.1526 307.7555 -117.0178 -79.9967 461484.5827 34.3359 32.9679 PRESSURE: 571800 -306.783 149.838 116.664 149.838 -363.654 24.9785 116.664 24.9785 24.0498 GPRESSURE: 571800 -298.176 134.68 211.669 48.7244 -336.822 -52.9827 107.055 -108.462 8.41699 PRESSAVG: 571800 85.8737 -15.7136 -22.7497 -15.7136 -35.0712 -12.8333 -22.7497 -12.8333 11.4533 GPRESSAVG: 571800 85.5417 -10.1576 -26.6913 -17.3871 -34.604 -12.7189 -17.0877 -19.4776 2.08664 ENERGY: 571800 2885.1699 12348.6258 6547.8023 256.6569 -120789.6767 1339.1801 0.0000 0.0000 31717.3646 -65694.8772 308.8589 -65475.7814 -65476.2548 308.5575 -215.4623 -208.8602 461262.0564 20.7519 17.6748 PRESSURE: 571850 -355.483 -135.377 241.132 -135.377 312.187 104.678 241.132 104.678 -234.31 GPRESSURE: 571850 -357.655 -107.548 370.623 -71.5602 227.245 112.201 47.3986 157.034 -109.161 PRESSAVG: 571850 -23.6025 6.05965 -15.5626 6.05965 -46.675 -52.9739 -15.5626 -52.9739 53.7828 GPRESSAVG: 571850 -13.9138 8.75287 -21.9137 2.97984 -53.2792 -56.8465 -15.0913 -46.7321 47.7174 ENERGY: 571850 2854.4734 12393.3161 6568.6025 259.0116 -120696.2173 1296.5573 0.0000 0.0000 31579.0930 -65745.1634 307.5125 -65520.8431 -65538.5049 308.6544 -92.5354 -79.8573 460773.7316 -5.4982 -6.4919 PRESSURE: 571900 768.395 -59.5687 102.212 -59.5687 -54.0663 -38.9846 102.212 -38.9846 335.961 GPRESSURE: 571900 768.531 -112.606 61.9755 79.6684 66.8347 -155.616 166.71 -62.3841 284.312 PRESSAVG: 571900 -21.4275 -24.789 -6.05871 -24.789 69.5994 11.7119 -6.05871 11.7119 21.2057 GPRESSAVG: 571900 -23.3818 -26.9903 -7.59486 -16.1978 75.4795 4.27841 -9.29013 20.8924 22.4976 ENERGY: 571900 2852.7458 12361.2605 6526.0861 239.9958 -120915.8765 1585.6908 0.0000 0.0000 31585.6615 -65764.4359 307.5764 -65543.9973 -65545.1548 308.1585 350.0966 373.2261 460234.0352 23.1259 24.8651 PRESSURE: 571950 43.7346 201.057 -211.218 201.057 134.145 142.554 -211.218 142.554 -306.505 GPRESSURE: 571950 18.9556 72.4665 -222.408 253.289 203.426 -14.928 -48.1473 184.78 -301.727 PRESSAVG: 571950 -100.106 -49.8517 -46.695 -49.8517 11.7967 -118.948 -46.695 -118.948 -8.73095 GPRESSAVG: 571950 -100.358 -58.7999 -42.2596 -48.1267 16.9321 -128.79 -31.311 -126.592 -13.199 ENERGY: 571950 2877.5917 12515.1222 6598.6054 250.9086 -120691.3778 1301.5498 0.0000 0.0000 31478.4806 -65669.1195 306.5327 -65445.3518 -65460.7867 308.1097 -42.8751 -26.4484 460315.6955 -32.3468 -32.2083 PRESSURE: 572000 -330.171 92 9.25187 92 239.092 -49.4483 9.25187 -49.4483 -400.104 GPRESSURE: 572000 -297.325 314.931 105.923 40.2203 199.522 -66.8429 -320.44 -126.678 -265.854 PRESSAVG: 572000 -4.64377 34.1385 39.7184 34.1385 -4.65965 -62.4568 39.7184 -62.4568 9.16865 GPRESSAVG: 572000 -7.13935 48.2496 41.3164 34.448 -6.42701 -60.8839 32.7493 -57.3552 17.135 TIMING: 572000 CPU: 1973.1, 0.0282344/step Wall: 1973.1, 0.0282344/step, 1.41172 hours remaining, 81608 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: 572000 2890.1102 12414.7413 6524.8499 251.8999 -120686.1337 1343.5967 0.0000 0.0000 31708.6944 -65552.2413 308.7745 -65334.0619 -65328.5096 309.0810 -163.7276 -121.2189 460556.1295 -0.0449 1.1896 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 572000 WRITING COORDINATES TO DCD FILE AT STEP 572000 WRITING COORDINATES TO RESTART FILE AT STEP 572000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 572000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 572050 -141.158 -132.792 113.271 -132.792 -131.079 -112.528 113.271 -112.528 234.327 GPRESSURE: 572050 -5.6051 -282.254 98.3052 -83.2815 -89.3141 -75.1104 -20.9673 -199.898 147.808 PRESSAVG: 572050 -9.44341 -7.1475 -26.0173 -7.1475 -1.48726 152.653 -26.0173 152.653 70.0886 GPRESSAVG: 572050 -1.77326 -16.6955 -27.4219 -18.2756 -4.45152 156.86 -27.7547 152.408 69.0265 ENERGY: 572050 2875.2446 12297.2196 6495.3493 252.0606 -120594.6091 1342.5884 0.0000 0.0000 31746.5493 -65585.5974 309.1431 -65367.7840 -65360.9756 308.7556 -12.6365 17.6295 459631.5519 19.7193 20.9339 PRESSURE: 572100 -329.591 -218.758 129.546 -218.758 -78.2411 27.813 129.546 27.813 -301.089 GPRESSURE: 572100 -270.835 -133.644 224.154 -137.892 -46.3221 32.9349 174.504 -41.2753 -304.646 PRESSAVG: 572100 -51.5855 4.42924 87.0692 4.42924 -40.1178 40.8147 87.0692 40.8147 -67.0362 GPRESSAVG: 572100 -48.6005 6.59205 93.0005 20.4152 -41.5608 47.8334 81.4117 38.7694 -69.2174 ENERGY: 572100 2829.3174 12437.7784 6536.3136 268.1819 -120574.8364 1271.3071 0.0000 0.0000 31672.5633 -65559.3747 308.4227 -65341.5451 -65335.3361 308.3827 -236.3072 -207.2677 460273.0901 -52.9131 -53.1262 PRESSURE: 572150 50.7237 -186.705 -3.53334 -186.705 72.1483 -4.81474 -3.53334 -4.81474 -118.673 GPRESSURE: 572150 -12.858 -216.936 93.5556 -74.0958 126.757 -63.3194 135.14 -77.9174 -7.41983 PRESSAVG: 572150 58.5128 -129.279 90.6416 -129.279 69.7307 9.95256 90.6416 9.95256 1.13572 GPRESSAVG: 572150 59.372 -135.718 94.4004 -139.758 70.8914 7.3744 94.6779 -2.2268 -0.745772 ENERGY: 572150 2941.2439 12390.0912 6618.0442 258.8585 -120730.5981 1356.7041 0.0000 0.0000 31803.7002 -65361.9560 309.6997 -65141.0371 -65144.8880 309.0810 1.3997 35.4931 459940.9607 43.1264 43.1725 PRESSURE: 572200 212.874 -5.81777 385.944 -5.81777 -151.049 25.1157 385.944 25.1157 -80.7412 GPRESSURE: 572200 195.582 -26.4648 249.404 22.8859 -108.87 7.13885 270.616 324.792 -21.6028 PRESSAVG: 572200 29.1213 -61.6732 30.4666 -61.6732 -11.0087 60.8005 30.4666 60.8005 33.2865 GPRESSAVG: 572200 31.5635 -50.7212 16.1616 -45.6088 -16.3816 56.4565 34.8011 72.841 39.1654 ENERGY: 572200 2887.0039 12325.7154 6585.9379 263.5576 -120870.9518 1501.5028 0.0000 0.0000 31851.7906 -65455.4435 310.1680 -65230.1994 -65247.8128 310.0672 -6.3057 21.7030 460388.7191 17.1330 18.1158 PRESSURE: 572250 348.416 -8.51729 -128.26 -8.51729 7.59309 23.6605 -128.26 23.6605 -132.027 GPRESSURE: 572250 352.282 -44.2939 -94.9202 -34.4202 162.546 -0.540586 181.605 104.081 -239.705 PRESSAVG: 572250 17.1747 20.2743 -22.2862 20.2743 -42.6161 68.64 -22.2862 68.64 7.19345 GPRESSAVG: 572250 20.3684 13.6573 -20.625 -7.58904 -35.4312 69.1118 -23.8075 59.5889 -0.843486 ENERGY: 572250 2882.5745 12386.9585 6534.7882 247.0659 -120973.2757 1490.9830 0.0000 0.0000 31969.8032 -65461.1024 311.3172 -65238.8340 -65242.3772 310.5286 74.6606 91.7076 459579.2717 -6.0827 -5.3021 PRESSURE: 572300 90.3917 -234.27 114.636 -234.27 27.5127 77.3822 114.636 77.3822 -506.167 GPRESSURE: 572300 46.6457 -98.3526 -115.724 -247.356 29.5513 126.653 327.086 123.914 -399.577 PRESSAVG: 572300 50.6939 95.8689 41.1116 95.8689 25.8709 123.386 41.1116 123.386 0.459669 GPRESSAVG: 572300 45.6523 88.5735 44.9077 110.623 20.1102 121.395 41.6989 120.831 9.79212 ENERGY: 572300 2893.3922 12418.3468 6538.3144 266.1071 -121034.8254 1470.9007 0.0000 0.0000 31961.7678 -65485.9963 311.2389 -65261.6618 -65274.3454 310.4226 -129.4208 -107.7932 459128.3796 25.6748 25.1849 PRESSURE: 572350 191.715 -177.232 65.1363 -177.232 38.1407 230.227 65.1363 230.227 -125.04 GPRESSURE: 572350 239.371 -266.068 -18.8029 -37.8935 46.1842 192.527 46.8581 119.714 -67.9002 PRESSAVG: 572350 -12.8772 -26.5288 -64.4314 -26.5288 -12.0317 53.3518 -64.4314 53.3518 87.4684 GPRESSAVG: 572350 -17.943 -17.6311 -70.0576 -23.0963 -9.13397 59.3036 -65.3175 60.8415 83.2702 ENERGY: 572350 2861.2522 12419.3704 6516.0982 266.9222 -120742.0607 1302.9188 0.0000 0.0000 31800.3857 -65575.1133 309.6674 -65353.9353 -65353.9364 310.6420 34.9386 72.5516 458870.4261 20.8531 18.7311 PRESSURE: 572400 -388.203 282.548 55.595 282.548 380.19 368.743 55.595 368.743 223.276 GPRESSURE: 572400 -322.259 45.6173 -216.594 410.033 367.219 389.896 177.833 139.447 286.782 PRESSAVG: 572400 64.353 29.5967 51.3478 29.5967 -66.0201 118.402 51.3478 118.402 -12.4103 GPRESSAVG: 572400 73.1815 27.9765 64.1961 21.9741 -68.6917 116.785 49.6658 117.999 -15.027 ENERGY: 572400 2859.1624 12467.3902 6547.7183 254.9199 -121065.3035 1560.1394 0.0000 0.0000 31818.8592 -65557.1141 309.8473 -65333.3880 -65343.4854 310.0778 71.7542 110.5809 458797.3825 -4.6925 -3.5124 PRESSURE: 572450 9.79672 -116.554 388.155 -116.554 103.416 -487.455 388.155 -487.455 166.244 GPRESSURE: 572450 0.214552 -53.6646 307.442 -169.961 204.47 -381.659 336.354 -254.614 152.789 PRESSAVG: 572450 64.6961 110.045 58.4251 110.045 19.2595 9.45423 58.4251 9.45423 57.8831 GPRESSAVG: 572450 66.1138 120.171 49.0232 105.54 18.3026 10.3726 72.2565 11.6662 53.5183 ENERGY: 572450 2873.1414 12412.9792 6499.5901 255.2451 -121184.3344 1587.5036 0.0000 0.0000 32010.9851 -65544.8900 311.7182 -65325.6241 -65319.6483 310.5264 93.1523 119.1580 459351.9053 47.2795 45.9782 PRESSURE: 572500 111.333 331.12 167.647 331.12 72.7957 -46.5182 167.647 -46.5182 -166.122 GPRESSURE: 572500 145.47 234.79 200.709 335.532 -34.3361 -75.5024 25.6314 -52.9261 -76.7054 PRESSAVG: 572500 -61.313 54.812 96.1044 54.812 -67.0431 -31.1066 96.1044 -31.1066 -4.60523 GPRESSAVG: 572500 -65.6128 50.8969 91.1616 58.9903 -64.4231 -25.2065 85.7088 -41.51 -8.80876 TIMING: 572500 CPU: 1987.18, 0.0281475/step Wall: 1987.18, 0.0281475/step, 1.40346 hours remaining, 81532 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: 572500 2908.9292 12339.6482 6537.9170 258.0946 -120848.0338 1383.0057 0.0000 0.0000 31937.6461 -65482.7929 311.0040 -65264.8800 -65252.1569 310.7407 6.0024 11.4762 459212.0461 -44.3204 -46.2816 PRESSURE: 572550 -405.58 -131.385 21.1292 -131.385 425.297 71.6245 21.1292 71.6245 -93.2413 GPRESSURE: 572550 -360.051 -210.174 -47.3817 -43.7448 536.105 174.096 -50.2479 233.626 -60.5038 PRESSAVG: 572550 31.2265 -64.2554 46.5106 -64.2554 50.0211 10.3336 46.5106 10.3336 -18.2071 GPRESSAVG: 572550 29.3347 -60.3701 57.8951 -59.0191 43.1613 0.549822 35.0209 14.9403 -7.50168 ENERGY: 572550 2952.1928 12340.6483 6491.3734 265.4131 -120799.7084 1565.3964 0.0000 0.0000 31726.3086 -65458.3759 308.9460 -65235.6738 -65240.7816 309.7224 -24.5081 38.5167 459200.9299 21.0135 21.6648 PRESSURE: 572600 -157.197 60.14 -73.7494 60.14 -260.318 -343.723 -73.7494 -343.723 87.8199 GPRESSURE: 572600 -176.633 93.2822 -133.296 -50.0362 -180.03 -232.478 -40.6181 -199.165 131.69 PRESSAVG: 572600 -47.8945 -21.6814 9.65746 -21.6814 61.8119 22.462 9.65746 22.462 119.961 GPRESSAVG: 572600 -43.6573 -13.7015 14.0442 -26.6656 69.2227 27.8984 8.54076 26.5367 117.024 ENERGY: 572600 2918.2742 12527.3108 6523.2532 236.5518 -121041.1105 1605.8994 0.0000 0.0000 31734.8958 -65494.9252 309.0297 -65273.3963 -65274.8202 310.5561 -109.8982 -74.9909 459390.6804 44.6262 47.5299 PRESSURE: 572650 249.907 -8.12251 -73.8128 -8.12251 -398.215 125.569 -73.8128 125.569 7.05654 GPRESSURE: 572650 246.004 8.20321 -5.5947 -45.8357 -358.553 22.5507 -212.567 158.032 92.7046 PRESSAVG: 572650 -18.4523 73.8224 78.0779 73.8224 -73.4146 -65.772 78.0779 -65.772 -48.5413 GPRESSAVG: 572650 -19.065 69.6299 71.5876 79.5514 -75.1793 -71.37 88.6031 -69.5046 -45.124 ENERGY: 572650 2851.4625 12433.0233 6525.9242 255.9210 -120967.1143 1506.4718 0.0000 0.0000 31931.0695 -65463.2420 310.9400 -65241.1221 -65245.7709 310.6382 -47.0836 -6.6147 459581.3888 -46.8027 -46.4561 PRESSURE: 572700 -525.223 -123.197 8.58603 -123.197 -227.198 126.882 8.58603 126.882 -81.7298 GPRESSURE: 572700 -482.941 -86.1548 -112.285 -136.793 -176.335 202.939 -178.235 51.7501 -43.9377 PRESSAVG: 572700 -46.8208 11.0202 18.1567 11.0202 30.1002 -78.1528 18.1567 -78.1528 19.3304 GPRESSAVG: 572700 -44.9815 5.80212 19.9108 11.1542 32.1605 -80.2507 7.38837 -73.0681 18.3898 ENERGY: 572700 2929.0575 12607.5159 6512.7114 274.1551 -120869.6552 1362.2083 0.0000 0.0000 31838.6318 -65345.3751 310.0398 -65120.4463 -65132.7296 310.4955 -278.0502 -234.4046 459891.6234 0.8699 1.8563 PRESSURE: 572750 11.9145 51.1601 -3.03552 51.1601 -245.014 17.3449 -3.03552 17.3449 -261.676 GPRESSURE: 572750 136.279 150.991 161.998 17.3192 -387.462 144.922 54.1878 -23.3681 -213.801 PRESSAVG: 572750 -26.0426 84.9212 55.8338 84.9212 -29.3577 -4.18733 55.8338 -4.18733 -23.8358 GPRESSAVG: 572750 -23.3448 74.3332 60.4166 89.8199 -28.4398 -3.38814 60.0425 -5.22126 -24.9003 ENERGY: 572750 2944.7313 12459.1274 6514.2956 267.9955 -120732.4042 1313.3941 0.0000 0.0000 31845.8452 -65387.0151 310.1101 -65166.2203 -65160.8022 311.3009 -164.9252 -154.9948 459233.6377 -26.4120 -25.5617 PRESSURE: 572800 65.8675 81.939 -3.56622 81.939 -293.974 233.646 -3.56622 233.646 -175.4 GPRESSURE: 572800 109.268 133.635 -15.362 99.2541 -254.59 329.238 -6.76079 193.344 -151.738 PRESSAVG: 572800 -59.7868 104.4 -24.9989 104.4 20.366 58.1944 -24.9989 58.1944 95.4296 GPRESSAVG: 572800 -60.2855 98.888 -21.212 99.5152 16.4928 46.075 -27.8897 75.4454 94.463 ENERGY: 572800 2953.5882 12298.4668 6573.4670 239.7887 -121121.8943 1584.5636 0.0000 0.0000 32113.4089 -65358.6111 312.7156 -65141.0452 -65120.8316 310.7959 -134.5023 -99.0203 458396.1278 18.6696 16.8901 PRESSURE: 572850 -551.267 332.832 -412.506 332.832 -498.936 -13.8191 -412.506 -13.8191 -288.409 GPRESSURE: 572850 -422.342 295.764 -351.339 307.834 -537.934 -50.22 -216.775 55.7566 -278.352 PRESSAVG: 572850 68.7107 92.7669 42.8524 92.7669 37.8639 6.92873 42.8524 6.92873 33.4148 GPRESSAVG: 572850 68.8933 89.8781 38.2389 98.3298 41.8546 19.7567 53.0517 -13.625 28.5531 ENERGY: 572850 2876.0821 12388.4353 6516.9994 250.2899 -120453.4199 988.9719 0.0000 0.0000 31958.5934 -65474.0479 311.2080 -65254.7015 -65240.3079 310.8768 -446.2039 -412.8763 460176.0937 46.6631 46.4337 PRESSURE: 572900 453.447 175.241 -124.151 175.241 150.098 -97.308 -124.151 -97.308 -542.998 GPRESSURE: 572900 443.298 216.724 -164.921 81.3882 212.875 -262.562 -68.7868 -53.2855 -448.417 PRESSAVG: 572900 -25.2229 19.326 -76.0997 19.326 -49.4301 89.0178 -76.0997 89.0178 -72.3082 GPRESSAVG: 572900 -31.0386 30.611 -78.1274 4.58737 -55.6049 72.9726 -73.0381 92.982 -62.6416 ENERGY: 572900 2871.6174 12527.0232 6533.3228 262.5256 -120874.0944 1422.2378 0.0000 0.0000 31873.4209 -65383.9467 310.3786 -65162.4866 -65159.6388 310.7744 20.1821 69.2520 459796.6998 -48.9870 -49.7617 PRESSURE: 572950 -289.988 173.622 -92.9299 173.622 -790.636 -113.689 -92.9299 -113.689 72.917 GPRESSURE: 572950 -368.885 126.604 -85.9983 141.813 -595.977 -218.504 -128.566 -146.759 62.0926 PRESSAVG: 572950 56.4901 71.4129 -30.6052 71.4129 26.5337 -50.3867 -30.6052 -50.3867 -30.5581 GPRESSAVG: 572950 59.3495 70.2225 -28.2366 76.0042 27.6797 -29.2015 -35.5388 -52.2694 -33.591 ENERGY: 572950 2937.5947 12474.4732 6534.8048 277.0547 -120728.4612 1447.6370 0.0000 0.0000 31682.5419 -65374.3549 308.5199 -65151.1888 -65154.3787 310.1002 -335.9024 -300.9231 460762.2294 17.4886 17.8128 WRITING COORDINATES TO DCD FILE AT STEP 573000 WRITING COORDINATES TO RESTART FILE AT STEP 573000 FINISHED WRITING RESTART COORDINATES PRESSURE: 573000 169.365 129.838 259.871 129.838 146.484 -250.309 259.871 -250.309 -101.97 GPRESSURE: 573000 255.687 141.741 151.913 174.268 56.3559 -54.1362 133.201 -170.188 -51.4259 PRESSAVG: 573000 49.4758 54.2512 -156.882 54.2512 -11.5653 -125.282 -156.882 -125.282 23.7116 GPRESSAVG: 573000 47.2969 64.4092 -164.092 61.1907 -15.2586 -118.316 -160.552 -125.304 28.4774 TIMING: 573000 CPU: 2001.44, 0.0285251/step Wall: 2001.44, 0.0285251/step, 1.41833 hours remaining, 81573 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: 573000 2934.6888 12589.8313 6507.6387 257.5677 -121051.5923 1615.9425 0.0000 0.0000 31810.7153 -65335.2080 309.7680 -65110.8236 -65119.5441 310.1225 71.2932 86.8724 458738.1019 20.5407 20.1719 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 573000 WRITING VELOCITIES TO RESTART FILE AT STEP 573000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 573050 123.666 -131.562 -127.193 -131.562 -156.093 -201.966 -127.193 -201.966 67.6534 GPRESSURE: 573050 93.3327 -133.895 -64.6937 -190.073 -117.094 -324.12 -73.2893 34.5165 45.5074 PRESSAVG: 573050 19.0365 84.2247 52.0826 84.2247 73.5811 -22.7442 52.0826 -22.7442 -62.9341 GPRESSAVG: 573050 19.8586 80.0839 53.0845 81.0081 71.116 -25.1598 57.6937 -20.1491 -65.7615 ENERGY: 573050 2874.4647 12418.9237 6557.4025 258.2769 -120670.4819 1208.7587 0.0000 0.0000 32006.1714 -65346.4841 311.6713 -65129.0453 -65110.6442 310.4013 11.7423 7.2487 459997.2574 9.8945 8.4044 PRESSURE: 573100 -234.336 183.192 -88.3842 183.192 -297.555 85.2689 -88.3842 85.2689 221.769 GPRESSURE: 573100 -199.159 177.547 -91.9455 30.8522 -205.335 -52.4159 -92.2452 3.45388 166.742 PRESSAVG: 573100 60.8628 86.723 -42.429 86.723 -66.9928 -42.0589 -42.429 -42.0589 39.0359 GPRESSAVG: 573100 55.1341 96.9813 -38.3899 80.1978 -57.1924 -43.5126 -43.7595 -38.9121 31.2358 ENERGY: 573100 2844.6250 12541.9612 6550.7260 269.7477 -120736.4023 1425.0522 0.0000 0.0000 31763.3938 -65340.8965 309.3072 -65120.8928 -65111.2422 309.5618 -103.3739 -79.2503 459860.8286 10.9686 9.7258 PRESSURE: 573150 -611.743 120.137 -330.83 120.137 126.479 -192.575 -330.83 -192.575 -565.256 GPRESSURE: 573150 -441.978 135.292 -198.369 203.16 37.1004 -142.706 -366.246 -122.205 -572.171 PRESSAVG: 573150 -82.3515 -58.2044 -29.8449 -58.2044 60.0004 94.495 -29.8449 94.495 -98.3177 GPRESSAVG: 573150 -73.0833 -62.5391 -35.0155 -57.1497 47.9845 96.1431 -28.7697 83.7279 -99.6221 ENERGY: 573150 2953.9123 12514.1201 6532.8594 256.4605 -120757.5046 1296.2169 0.0000 0.0000 31944.5149 -65259.4206 311.0709 -65036.0353 -65037.9936 310.5278 -350.1734 -325.6829 460042.3606 -40.2229 -41.5736 PRESSURE: 573200 -75.8369 186.957 171.342 186.957 -198.768 55.264 171.342 55.264 304.536 GPRESSURE: 573200 -43.0422 101.52 217.199 196.028 -108.184 69.9687 244.599 102.951 303.59 PRESSAVG: 573200 157.797 153.835 22.2449 153.835 -11.8571 -24.6166 22.2449 -24.6166 10.5892 GPRESSAVG: 573200 152.21 146.108 17.3025 163.67 -10.0782 -16.4693 25.99 -23.1981 17.6542 ENERGY: 573200 2871.5846 12481.3933 6503.8594 258.6289 -120703.7820 1386.0768 0.0000 0.0000 31903.1963 -65299.0427 310.6686 -65076.9955 -65074.9694 311.4484 9.9768 50.7881 460211.1364 52.1762 53.2622 PRESSURE: 573250 2.45728 75.7115 73.1207 75.7115 110.955 -182.816 73.1207 -182.816 -431.693 GPRESSURE: 573250 -1.73941 44.2632 47.9819 56.6747 118.586 -227.932 31.3826 -182.563 -324.33 PRESSAVG: 573250 19.9032 87.8647 -38.7466 87.8647 -50.675 -45.9705 -38.7466 -45.9705 -78.1853 GPRESSAVG: 573250 18.8463 90.9819 -30.5176 87.3451 -49.881 -67.2436 -32.3417 -33.3725 -73.2208 ENERGY: 573250 2861.3183 12545.8121 6554.7733 259.9402 -120701.9237 1304.5596 0.0000 0.0000 31774.1749 -65401.3453 309.4122 -65176.7903 -65185.1649 310.0409 -106.0936 -69.1613 460983.7292 -36.3190 -34.7518 PRESSURE: 573300 252.242 -152.069 -201.329 -152.069 61.9155 -108.997 -201.329 -108.997 -507.523 GPRESSURE: 573300 244.152 -136.219 -157.278 -68.8183 155.911 -49.6617 -147.362 -86.6699 -495.37 PRESSAVG: 573300 -6.01599 -60.4583 -27.5389 -60.4583 9.77851 -13.9503 -27.5389 -13.9503 9.1221 GPRESSAVG: 573300 -11.5417 -59.556 -34.7831 -67.0418 13.4629 -7.80033 -34.4082 -14.6183 6.16847 ENERGY: 573300 2830.9997 12498.9762 6580.7471 256.3293 -120775.4669 1502.0421 0.0000 0.0000 31709.0127 -65397.3597 308.7776 -65174.7319 -65174.7915 309.8760 -64.4553 -31.7690 460132.9943 4.2949 2.6965 PRESSURE: 573350 131.652 20.3847 -99.2437 20.3847 -407.45 -99.3605 -99.2437 -99.3605 -271.035 GPRESSURE: 573350 108.358 65.0142 -267.695 -48.1855 -333.321 -27.6648 -33.38 -81.9069 -280.415 PRESSAVG: 573350 -75.6029 121.612 73.5199 121.612 -63.0015 -90.0125 73.5199 -90.0125 -129.866 GPRESSAVG: 573350 -74.427 134.228 69.7983 118.219 -64.4835 -95.3629 76.0938 -91.0957 -131.792 ENERGY: 573350 2867.0853 12483.9068 6571.0464 259.9814 -120565.9927 1241.0624 0.0000 0.0000 31736.7563 -65406.1540 309.0478 -65180.8358 -65192.1104 309.3945 -182.2780 -168.4590 459705.4246 -89.4900 -90.2343 PRESSURE: 573400 -261.015 101.281 -65.0138 101.281 -3.63981 -106.029 -65.0138 -106.029 -49.9406 GPRESSURE: 573400 -73.0185 92.5394 -49.6 128.194 -88.2526 -94.8351 65.2605 26.4268 -94.6985 PRESSAVG: 573400 13.3243 -56.0788 -45.1605 -56.0788 -28.2925 -121.562 -45.1605 -121.562 18.5459 GPRESSAVG: 573400 18.0566 -58.9166 -39.4684 -57.9246 -26.8974 -112.356 -47.1677 -124.742 14.5105 ENERGY: 573400 2908.4581 12343.2031 6536.3916 265.2028 -120508.4490 1240.2845 0.0000 0.0000 31846.6592 -65368.2496 310.1180 -65142.7210 -65155.7479 309.9760 -104.8651 -85.3232 460550.5362 1.1926 1.8899 PRESSURE: 573450 352.308 -174.711 -114.387 -174.711 113.611 196.975 -114.387 196.975 -124.368 GPRESSURE: 573450 327.714 -419.06 5.88766 -122.366 285.936 18.5023 2.10674 219.692 -121.139 PRESSAVG: 573450 -34.3364 -113.794 -39.6727 -113.794 -15.4854 18.3287 -39.6727 18.3287 63.3664 GPRESSAVG: 573450 -38.0503 -115.685 -41.7682 -116.035 -18.4345 14.5265 -41.8257 23.0576 73.1108 ENERGY: 573450 2891.0979 12514.6445 6549.6825 275.8750 -120515.3112 1238.8012 0.0000 0.0000 31749.5168 -65295.6933 309.1720 -65070.9340 -65080.7546 310.2657 113.8504 164.1705 460017.9048 4.5148 5.5420 PRESSURE: 573500 -102.733 -153.275 212.944 -153.275 -206.773 144.424 212.944 144.424 -357.322 GPRESSURE: 573500 -24.288 -102.339 240.076 -185.918 -165.421 213.811 158.908 174.511 -421.838 PRESSAVG: 573500 -44.4048 -52.2432 22.5345 -52.2432 64.288 120.608 22.5345 120.608 0.735159 GPRESSAVG: 573500 -38.5626 -56.6336 29.2232 -41.7368 64.9764 126.324 24.3217 113.232 -10.2445 TIMING: 573500 CPU: 2015.44, 0.0280092/step Wall: 2015.44, 0.0280092/step, 1.38879 hours remaining, 81519 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: 573500 2918.9291 12617.1431 6489.4837 264.3039 -120868.3821 1369.1465 0.0000 0.0000 32084.8475 -65124.5283 312.4374 -64900.5175 -64902.3231 311.3068 -222.2762 -203.8491 460042.3819 6.8728 5.3898 PRESSURE: 573550 188.86 39.8324 -224.749 39.8324 376.848 -129.133 -224.749 -129.133 160.373 GPRESSURE: 573550 264.27 189.804 -198.922 86.7174 376.799 -101.902 -361.08 -107.427 167.318 PRESSAVG: 573550 102.516 49.0125 -168.289 49.0125 5.62781 -9.78315 -168.289 -9.78315 9.35174 GPRESSAVG: 573550 99.1549 57.0092 -180.936 32.3669 -3.31272 -10.9928 -175.419 1.8336 18.3397 ENERGY: 573550 2910.0543 12489.6761 6490.2836 259.5977 -120703.3625 1408.6066 0.0000 0.0000 31939.7239 -65205.4203 311.0243 -64984.4091 -64973.5720 311.1725 242.0270 269.4622 459556.2582 39.1652 38.0606 PRESSURE: 573600 279.31 17.2675 -267.138 17.2675 -123.811 -107.349 -267.138 -107.349 -650.995 GPRESSURE: 573600 217.372 14.677 -221.573 -65.4907 -180.729 -154.387 -286.624 -220.307 -485.078 PRESSAVG: 573600 -51.6718 18.0639 -191.484 18.0639 -0.69731 -96.4232 -191.484 -96.4232 -81.94 GPRESSAVG: 573600 -59.7211 20.9834 -179.53 18.981 4.47825 -105.183 -181.781 -100.354 -79.5376 ENERGY: 573600 2962.1995 12665.5092 6433.6479 249.1982 -120730.8674 1306.4006 0.0000 0.0000 31960.8938 -65153.0182 311.2304 -64930.4671 -64929.6734 311.2713 -165.1651 -149.4785 459754.4614 -44.7697 -44.9268 PRESSURE: 573650 137.303 9.19255 68.8383 9.19255 -68.6054 -143.984 68.8383 -143.984 527.152 GPRESSURE: 573650 183.004 40.1094 4.71288 31.9062 65.4471 -82.8213 65.9547 -43.6089 432.432 PRESSAVG: 573650 -76.369 -5.4724 118.059 -5.4724 76.9012 -34.9436 118.059 -34.9436 79.5393 GPRESSAVG: 573650 -64.5933 -9.31387 115.282 4.39923 66.785 -27.2148 117.314 -37.4981 70.9963 ENERGY: 573650 2945.3910 12475.8307 6460.0889 247.8320 -120614.8513 1479.8262 0.0000 0.0000 32028.0716 -64977.8108 311.8846 -64754.9309 -64755.6972 311.5891 198.6164 226.9609 459556.9726 26.6905 24.3960 PRESSURE: 573700 -133.039 -115.62 -226.159 -115.62 -137.477 -79.6622 -226.159 -79.6622 -346.318 GPRESSURE: 573700 -80.0526 -141.321 -104.489 32.4014 -203.574 -36.5689 -164.868 -226.662 -237.28 PRESSAVG: 573700 -37.529 -34.3551 -97.7389 -34.3551 -15.1788 -25.3876 -97.7389 -25.3876 -13.4489 GPRESSAVG: 573700 -36.7549 -32.8432 -94.6661 -42.3186 -10.0761 -35.0867 -95.8093 -12.9737 -12.7602 ENERGY: 573700 2894.4507 12541.9648 6553.4158 263.4188 -120545.8655 1380.1610 0.0000 0.0000 31873.9148 -65038.5397 310.3834 -64811.4445 -64825.3120 312.4233 -205.6113 -173.6356 460840.9581 -22.0522 -19.8638 PRESSURE: 573750 -52.8187 -111.232 106.275 -111.232 -312.08 -320.136 106.275 -320.136 48.1135 GPRESSURE: 573750 71.562 -93.3609 -3.34331 -109.173 -306.331 -194.186 238.264 -345.113 -28.444 PRESSAVG: 573750 -77.1677 -6.74977 102.01 -6.74977 -2.03509 -88.9574 102.01 -88.9574 87.911 GPRESSAVG: 573750 -82.8383 -9.36529 102.738 -5.28646 1.21294 -85.0879 101.775 -93.065 88.4893 ENERGY: 573750 2923.3212 12472.0473 6482.0817 253.0169 -120472.0308 1166.5915 0.0000 0.0000 32107.7109 -65067.2614 312.6601 -64843.8217 -64844.9713 311.4041 -105.5951 -87.7377 459745.0845 2.9027 2.2880 PRESSURE: 573800 77.4404 -66.6936 -22.9792 -66.6936 -143.307 215.609 -22.9792 215.609 -99.2894 GPRESSURE: 573800 94.646 -146.507 -39.4746 -27.8155 -89.3236 50.3369 60.7633 348.734 -101.377 PRESSAVG: 573800 -19.4104 -103.227 134.706 -103.227 70.2033 -24.8101 134.706 -24.8101 -14.5103 GPRESSAVG: 573800 -17.3107 -97.4608 126.228 -102.698 75.3899 -18.777 141.63 -38.5016 -20.6912 ENERGY: 573800 2935.2365 12364.9300 6480.0207 282.9982 -120309.5588 1196.2760 0.0000 0.0000 31927.4639 -65122.6335 310.9049 -64897.3666 -64907.0187 311.9206 -55.0521 -32.0181 460334.5280 12.0942 12.4626 PRESSURE: 573850 1069.54 111.461 -137.195 111.461 14.4838 -19.0943 -137.195 -19.0943 59.9955 GPRESSURE: 573850 1001.88 134.137 -135.762 62.8395 102.327 -94.4818 -128.036 20.6684 132.971 PRESSAVG: 573850 -24.175 -69.596 63.664 -69.596 -67.1681 54.5575 63.664 54.5575 -58.6716 GPRESSAVG: 573850 -24.5843 -81.9984 74.9399 -68.9944 -73.2089 44.4716 58.737 59.9941 -52.7097 ENERGY: 573850 2908.7521 12368.9214 6510.9635 270.5318 -120761.2965 1526.5189 0.0000 0.0000 32048.2279 -65127.3810 312.0808 -64909.7993 -64892.6043 310.1252 381.3408 412.3914 459687.7003 -50.0049 -50.1676 PRESSURE: 573900 -252.899 -189.713 388.727 -189.713 -645.382 -109.281 388.727 -109.281 -98.7603 GPRESSURE: 573900 -230.734 -284.15 389.839 -199.085 -599.596 -59.1002 279.992 -173.357 -117.895 PRESSAVG: 573900 77.6577 -109.38 76.4984 -109.38 31.6756 8.03334 76.4984 8.03334 50.8489 GPRESSAVG: 573900 86.1785 -98.323 67.1677 -115.428 21.6411 28.4445 72.7665 5.87582 52.2087 ENERGY: 573900 2875.5805 12471.4192 6585.3764 265.9259 -120573.0199 1333.4272 0.0000 0.0000 31935.2103 -65106.0803 310.9803 -64884.7972 -64882.0400 311.3250 -332.3470 -316.0749 459401.2320 53.3941 53.3428 PRESSURE: 573950 -79.6413 -201.735 -62.1219 -201.735 363.537 164.048 -62.1219 164.048 -49.5409 GPRESSURE: 573950 -41.9144 -220.872 -153.249 -346.038 342.301 -62.8796 -73.3556 240.392 -12.4883 PRESSAVG: 573950 -46.8849 -2.74815 102.66 -2.74815 9.1876 27.5198 102.66 27.5198 84.7214 GPRESSAVG: 573950 -45.509 -7.21137 100.399 -7.91564 13.6861 10.6272 110.982 31.1 85.9385 ENERGY: 573950 2913.8917 12536.8741 6504.9903 267.8482 -120708.1469 1551.2612 0.0000 0.0000 31929.9995 -65003.2820 310.9296 -64782.3526 -64781.2765 310.6494 78.1181 95.9662 459677.9195 15.6747 18.0385 PRESSURE: 574000 -259.89 -137.2 -34.2179 -137.2 -198.468 -106.587 -34.2179 -106.587 -24.5522 GPRESSURE: 574000 -177.806 -136.467 173.434 -85.4628 -276.787 -97.8716 -33.2867 -43.092 54.2567 PRESSAVG: 574000 -35.405 -56.6147 -0.966832 -56.6147 44.6412 -20.1747 -0.966832 -20.1747 -44.7647 GPRESSAVG: 574000 -30.6906 -45.3076 13.092 -53.6818 40.2485 -12.442 -7.3798 -21.7669 -48.9215 TIMING: 574000 CPU: 2029.52, 0.0281501/step Wall: 2029.52, 0.0281501/step, 1.39186 hours remaining, 81708 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: 574000 2924.0447 12462.9317 6585.6350 258.4530 -120590.3177 1491.3869 0.0000 0.0000 31847.6489 -65020.2176 310.1276 -64796.0976 -64803.7230 312.0394 -160.9700 -133.4456 459403.9876 -11.8428 -13.1212 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 574000 WRITING COORDINATES TO DCD FILE AT STEP 574000 WRITING COORDINATES TO RESTART FILE AT STEP 574000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 574000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 574050 -50.1111 66.559 258.572 66.559 30.9456 12.0592 258.572 12.0592 288.74 GPRESSURE: 574050 -140.134 0.184226 175.624 85.7748 87.4678 6.96629 338.698 109.63 325.466 PRESSAVG: 574050 -34.1212 39.3752 16.9494 39.3752 65.0279 56.4188 16.9494 56.4188 -32.8742 GPRESSAVG: 574050 -36.9096 42.7782 7.35917 30.8183 68.3364 73.278 22.5654 62.8483 -34.4097 ENERGY: 574050 2968.7792 12513.5351 6509.2264 276.1819 -120686.2013 1365.9247 0.0000 0.0000 31941.2789 -65111.2751 311.0394 -64888.2992 -64889.0661 311.4714 89.8582 90.9332 458724.6283 -0.6558 -0.9943 PRESSURE: 574100 189.944 -54.8463 6.93061 -54.8463 -209.138 -1.40413 6.93061 -1.40413 105.886 GPRESSURE: 574100 178.908 -134.223 -35.5386 61.9882 -133.133 151.665 -38.0952 -74.305 139.796 PRESSAVG: 574100 64.3032 -38.8579 132.538 -38.8579 76.4064 -49.2332 132.538 -49.2332 -7.19965 GPRESSAVG: 574100 67.7533 -52.2231 135.27 -26.2721 75.6043 -56.0836 117.232 -49.3518 -4.62363 ENERGY: 574100 2927.9300 12526.8890 6521.4722 249.6421 -120760.9775 1354.9962 0.0000 0.0000 32023.8817 -65156.1663 311.8438 -64936.3028 -64923.0346 310.9402 28.8973 61.8572 458663.6158 44.5033 46.2447 PRESSURE: 574150 533.658 -102.253 -131.246 -102.253 87.8049 27.7877 -131.246 27.7877 -188.117 GPRESSURE: 574150 421.734 -45.0381 -80.4093 -356.858 140.039 -70.7145 -1.36092 47.1618 -126.927 PRESSAVG: 574150 -37.2011 -18.4703 -1.13488 -18.4703 41.5606 -26.2963 -1.13488 -26.2963 -101.277 GPRESSAVG: 574150 -42.9816 -14.5563 8.71247 -18.431 48.4665 -29.2969 8.29965 -14.8737 -97.895 ENERGY: 574150 2948.3242 12704.7011 6538.1203 270.6923 -120640.5193 1377.4511 0.0000 0.0000 31824.9011 -64976.3291 309.9061 -64755.9393 -64747.6651 311.4424 144.4485 144.9486 459041.6126 -32.3058 -30.8034 PRESSURE: 574200 -280.742 -20.8093 -47.383 -20.8093 26.4308 30.7344 -47.383 30.7344 -197.422 GPRESSURE: 574200 -190.617 38.1577 -123.077 -35.1623 -47.4935 130.313 -121.312 -67.5063 -120.386 PRESSAVG: 574200 30.9153 48.8436 152.923 48.8436 -15.9594 44.3357 152.923 44.3357 -35.4281 GPRESSAVG: 574200 32.1826 55.7671 151.367 55.6429 -19.6845 56.45 151.866 35.4942 -38.8188 ENERGY: 574200 2939.2808 12477.1441 6481.6861 268.4756 -120575.6305 1321.5573 0.0000 0.0000 32099.6713 -64987.8154 312.5818 -64766.4044 -64763.5822 311.9580 -150.5776 -119.4988 458810.7199 -6.8241 -8.7735 PRESSURE: 574250 -33.6923 -31.9994 264.133 -31.9994 -20.8669 -18.6524 264.133 -18.6524 42.824 GPRESSURE: 574250 -82.521 229.147 228.46 8.43255 -53.3668 -128.288 303.303 53.1377 225.683 PRESSAVG: 574250 -29.8841 -34.0073 -45.8368 -34.0073 37.162 -84.9953 -45.8368 -84.9953 -34.089 GPRESSAVG: 574250 -30.6167 -37.577 -48.948 -29.5559 37.4714 -81.9221 -43.7135 -86.6341 -34.154 ENERGY: 574250 2989.6465 12449.6617 6483.7000 259.9027 -120686.7430 1340.9089 0.0000 0.0000 32065.2112 -65097.7121 312.2462 -64875.6493 -64870.4122 311.8855 -3.9117 29.9319 459091.0672 -8.9371 -9.0998 PRESSURE: 574300 -308.209 124.534 75.2575 124.534 -263.21 109.686 75.2575 109.686 -509.563 GPRESSURE: 574300 -256.207 57.5053 131.003 152.623 -192.029 47.7024 32.3021 122.695 -583.759 PRESSAVG: 574300 -141.899 41.3534 121.539 41.3534 -39.6502 63.9538 121.539 63.9538 30.4732 GPRESSAVG: 574300 -133.375 54.5352 123.913 37.0869 -35.8104 48.4125 116.981 65.8895 23.3343 ENERGY: 574300 2900.4497 12579.7192 6517.3330 241.3326 -120485.9971 1186.7748 0.0000 0.0000 31850.7682 -65209.6197 310.1580 -64986.6062 -64988.9238 310.8022 -360.3275 -343.9983 459322.7417 -50.3586 -48.6172 PRESSURE: 574350 -142.754 -15.2755 -104.609 -15.2755 -109.52 -285.899 -104.609 -285.899 35.2133 GPRESSURE: 574350 -207.16 -32.6012 -93.1136 -51.491 -38.0396 -111.88 -219.153 -175.648 131.541 PRESSAVG: 574350 66.992 -19.8283 50.4689 -19.8283 71.6182 32.811 50.4689 32.811 -10.2572 GPRESSAVG: 574350 58.2362 -33.0152 55.6791 -33.3031 72.349 44.9831 48.9941 38.3664 -6.47405 ENERGY: 574350 2868.3192 12515.6924 6542.4240 270.6666 -120420.0191 1240.0001 0.0000 0.0000 31818.9477 -65163.9692 309.8482 -64944.0469 -64937.8978 310.5450 -72.3536 -37.8864 458695.4248 42.7843 41.3704 LDB: TIME 2047.05 LOAD: AVG 2.56921 MAX 2.71735 PROXIES: TOTAL 426 MAXPE 7 MAXPATCH 8 None 0.653141 LDB: TIME 2047.05 LOAD: AVG 2.56921 MAX 2.62049 PROXIES: TOTAL 446 MAXPE 9 MAXPATCH 9 Refine 0.653141 PRESSURE: 574400 436.979 -35.1407 14.9596 -35.1407 141.198 -95.7214 14.9596 -95.7214 340.004 GPRESSURE: 574400 501.534 123.855 23.5001 165.29 125.612 -159.088 -69.8369 -149.067 366.367 PRESSAVG: 574400 -36.331 -6.92126 29.8474 -6.92126 10.0779 -53.7005 29.8474 -53.7005 -29.4496 GPRESSAVG: 574400 -27.3335 3.11933 29.2115 2.15695 5.96308 -50.6828 30.6348 -55.3727 -31.9222 ENERGY: 574400 2914.4489 12341.7240 6515.2905 251.9596 -120868.1374 1584.5059 0.0000 0.0000 32036.6080 -65223.6004 311.9677 -64996.2258 -65019.5575 310.3658 306.0603 331.1708 457971.7345 -18.5676 -17.7642 PRESSURE: 574450 24.3276 -0.453669 240.099 -0.453669 -374.16 189.111 240.099 189.111 46.2283 GPRESSURE: 574450 125.277 29.1536 137.431 55.3015 -288.895 277.115 140.694 24.1802 -87.7077 PRESSAVG: 574450 69.6504 -112.722 -23.5428 -112.722 59.6915 -39.5813 -23.5428 -39.5813 18.0465 GPRESSAVG: 574450 66.1063 -130.342 -27.5212 -104.915 60.5019 -44.1052 -15.9737 -40.0634 14.2262 ENERGY: 574450 2900.3954 12473.8222 6506.0557 236.8033 -120344.5448 1116.6596 0.0000 0.0000 31780.7274 -65330.0812 309.4760 -65107.2143 -65110.7488 310.7366 -101.2013 -83.7755 459578.5240 49.1295 46.9448 PRESSURE: 574500 -9.34974 -127.977 -117.38 -127.977 128.474 70.0539 -117.38 70.0539 -55.7373 GPRESSURE: 574500 -42.9428 -98.116 -80.7053 -197.979 275.355 92.21 -138.413 3.19164 -109.356 PRESSAVG: 574500 -40.3717 27.8996 -53.0078 27.8996 -27.1991 90.3801 -53.0078 90.3801 96.5269 GPRESSAVG: 574500 -42.2418 30.8743 -51.2483 20.115 -24.2586 85.3133 -42.88 82.0913 90.4366 TIMING: 574500 CPU: 2043.69, 0.0283341/step Wall: 2043.69, 0.0283341/step, 1.39703 hours remaining, 81527 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: 574500 2891.9877 12411.3903 6479.8660 270.1066 -120832.2166 1504.8413 0.0000 0.0000 31849.8895 -65424.1352 310.1495 -65202.1270 -65205.6862 310.3058 21.1289 41.0187 458967.2058 9.6520 7.9787 PRESSURE: 574550 78.686 -292.735 242.577 -292.735 20.8378 -116.204 242.577 -116.204 46.1305 GPRESSURE: 574550 155.751 -216.708 211.138 -234.958 45.9341 -41.649 158.278 -68.8749 24.3993 PRESSAVG: 574550 -24.2395 -62.0488 57.1374 -62.0488 59.3107 13.7211 57.1374 13.7211 -5.65903 GPRESSAVG: 574550 -22.7985 -71.035 64.0842 -61.6479 53.8521 19.9691 43.2046 15.3067 0.641623 ENERGY: 574550 2880.3994 12431.0473 6485.5159 272.7805 -120758.4111 1285.1448 0.0000 0.0000 31937.3337 -65466.1894 311.0010 -65245.6381 -65245.5297 310.3820 48.5514 75.3616 458931.5707 9.8041 10.5651 PRESSURE: 574600 15.3371 -100.03 -44.247 -100.03 153.96 30.3073 -44.247 30.3073 -496.21 GPRESSURE: 574600 111.186 -153.876 -8.53707 -110.706 90.6006 234.986 -66.8838 137.347 -448.932 PRESSAVG: 574600 26.6043 -16.7263 49.3276 -16.7263 76.2804 1.34961 49.3276 1.34961 -68.8549 GPRESSAVG: 574600 32.3685 -14.1612 40.0397 -13.2989 73.1168 3.26809 61.9919 9.00128 -75.8121 ENERGY: 574600 2884.8883 12441.7742 6563.4808 269.4912 -120731.7876 1291.7862 0.0000 0.0000 31835.4153 -65444.9517 310.0085 -65223.7286 -65223.8384 309.9461 -108.9710 -82.3818 459943.9699 11.3433 9.8910 PRESSURE: 574650 17.1069 -362.869 -47.4022 -362.869 9.04895 -79.2108 -47.4022 -79.2108 178.227 GPRESSURE: 574650 39.3252 -312.541 -71.9683 -465.105 154.764 -98.6137 -33.0474 23.4673 152.317 PRESSAVG: 574650 -29.075 64.19 -51.8794 64.19 -62.2421 50.484 -51.8794 50.484 -53.3805 GPRESSAVG: 574650 -39.5242 67.8037 -37.4252 55.8118 -63.432 43.0062 -54.5308 65.612 -47.1399 ENERGY: 574650 2930.2986 12404.7037 6543.7911 272.0555 -120831.1474 1337.0191 0.0000 0.0000 31966.6401 -65376.6394 311.2864 -65152.3112 -65164.4209 310.3540 68.1276 115.4689 459336.4749 -48.2325 -50.0320 PRESSURE: 574700 -117.179 42.6519 -84.3115 42.6519 12.7411 -222.39 -84.3115 -222.39 281.254 GPRESSURE: 574700 -77.4286 80.2412 -59.9239 120.554 56.1013 -244.566 -33.7039 -375.255 292.434 PRESSAVG: 574700 35.211 -23.6151 -26.9523 -23.6151 -12.1206 -28.465 -26.9523 -28.465 112.431 GPRESSAVG: 574700 41.364 -33.0685 -28.8639 -14.6295 -16.9187 -18.4652 -40.2135 -45.497 109.819 ENERGY: 574700 2878.9714 12407.1877 6526.6114 277.5006 -120807.7656 1499.7876 0.0000 0.0000 31954.6933 -65263.0136 311.1700 -65043.1648 -65038.0668 310.8370 58.9387 90.3689 459100.2333 45.1737 44.7546 PRESSURE: 574750 -416.116 -170.732 374.622 -170.732 145.542 157.355 374.622 157.355 36.3687 GPRESSURE: 574750 -467.69 -177.519 374.856 -58.974 135.953 229.25 357.751 116.156 134.984 PRESSAVG: 574750 -56.8356 -117.688 -14.0005 -117.688 -141.458 -53.431 -14.0005 -53.431 -27.3066 GPRESSAVG: 574750 -63.4695 -103.723 -2.52581 -116.355 -135.35 -46.7704 -4.79862 -50.9336 -22.135 ENERGY: 574750 2910.9007 12377.5020 6546.2573 260.8707 -120761.0948 1287.4659 0.0000 0.0000 32116.9120 -65261.1862 312.7497 -65042.0274 -65034.5689 311.5214 -78.0682 -65.5843 458721.2916 -75.2001 -73.6514 PRESSURE: 574800 -286.22 295.953 -23.4337 295.953 18.8513 159.719 -23.4337 159.719 -360.077 GPRESSURE: 574800 -205.014 245.689 -177.458 269.653 29.632 242.208 -73.6755 35.6028 -300.688 PRESSAVG: 574800 53.7633 3.61888 142.934 3.61888 60.7314 74.0348 142.934 74.0348 46.5575 GPRESSAVG: 574800 65.1862 -2.62636 123.498 -1.05472 56.6226 77.7769 146.101 75.7393 43.5983 ENERGY: 574800 2859.8063 12412.4176 6502.2598 272.5056 -120781.7713 1293.6854 0.0000 0.0000 32015.6478 -65425.4488 311.7636 -65202.3169 -65210.3953 311.6857 -209.1485 -158.6899 459132.7359 53.6841 55.1357 PRESSURE: 574850 -8.15021 246.957 70.9068 246.957 -323.219 42.1413 70.9068 42.1413 121.211 GPRESSURE: 574850 -2.47444 349.176 79.1056 225.312 -249.669 4.49611 153.267 96.5031 159.605 PRESSAVG: 574850 52.4876 21.9938 86.992 21.9938 -112.01 70.8057 86.992 70.8057 -30.8814 GPRESSAVG: 574850 52.5669 22.6141 95.6463 36.496 -106.162 65.5169 73.391 69.5416 -36.6207 ENERGY: 574850 2849.3777 12371.8852 6605.7654 269.8610 -120594.4412 1222.0843 0.0000 0.0000 31997.7050 -65277.7625 311.5889 -65056.7906 -65057.4567 311.2896 -70.0526 -30.8462 458097.7483 -30.1347 -30.0720 PRESSURE: 574900 -161.146 -301.699 -372.881 -301.699 5.56552 59.2108 -372.881 59.2108 327.577 GPRESSURE: 574900 -142.24 -322.01 -392.922 -145.275 -2.99197 17.3165 -384.672 -25.0166 351.333 PRESSAVG: 574900 62.0041 -57.1597 -48.0927 -57.1597 -31.0502 -32.2225 -48.0927 -32.2225 -6.88317 GPRESSAVG: 574900 54.8919 -62.9705 -62.209 -49.0028 -30.2573 -32.4184 -36.0917 -37.3823 -1.20376 ENERGY: 574900 2892.6974 12318.3382 6530.4702 273.4953 -120608.3881 1439.7812 0.0000 0.0000 31832.0083 -65321.5975 309.9753 -65103.5415 -65095.5844 310.8088 57.3321 68.7005 457848.5547 8.0236 7.8103 PRESSURE: 574950 -234.089 -39.2279 76.4228 -39.2279 390.854 360.197 76.4228 360.197 -85.1478 GPRESSURE: 574950 -156.935 40.6063 137.353 26.25 387.795 288.443 32.5948 351.356 -161.591 PRESSAVG: 574950 -80.7518 63.5828 -43.0287 63.5828 -27.6181 129.206 -43.0287 129.206 84.4265 GPRESSAVG: 574950 -76.1281 64.5282 -36.5624 60.2699 -24.2068 131.93 -47.6227 123.117 78.1845 ENERGY: 574950 2823.1528 12363.9010 6516.0016 280.4555 -120489.4942 1181.2332 0.0000 0.0000 31858.0578 -65466.6923 310.2290 -65249.5460 -65237.6375 309.6862 23.8725 23.0897 457951.8622 -7.9812 -7.3834 WRITING COORDINATES TO DCD FILE AT STEP 575000 WRITING COORDINATES TO RESTART FILE AT STEP 575000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 575000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 575000 -17.9838 -18.756 -210.671 -18.756 127.635 -265.411 -210.671 -265.411 154.971 GPRESSURE: 575000 109.981 61.1282 -172.196 115.487 58.9102 -112.294 -74.3885 -369.005 136.928 PRESSAVG: 575000 54.8667 -25.1171 -26.9606 -25.1171 133.501 97.7236 -26.9606 97.7236 -25.9876 GPRESSAVG: 575000 51.8266 -19.135 -24.661 -33.9299 129.812 102.279 -17.2875 99.8273 -25.9775 TIMING: 575000 CPU: 2057.74, 0.0280974/step Wall: 2057.74, 0.0280974/step, 1.38145 hours remaining, 81664 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: 575000 2877.5561 12480.7461 6512.2474 280.2630 -120626.1663 1393.7120 0.0000 0.0000 31748.1460 -65333.4956 309.1587 -65110.5379 -65123.4518 310.5153 88.2073 101.9396 458930.3475 54.1266 51.8871 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 575000 PRESSURE: 575050 -144.226 -380.207 -148.401 -380.207 -133.033 -200.094 -148.401 -200.094 -174.03 GPRESSURE: 575050 -185.014 -364.705 -84.497 -247.336 -248.263 -289.563 -124.879 -201.414 53.1591 PRESSAVG: 575050 -4.48565 -26.8854 48.3412 -26.8854 -64.7481 -19.5862 48.3412 -19.5862 51.4558 GPRESSAVG: 575050 -2.41531 -34.1065 44.5724 -20.9474 -60.6907 -23.9535 41.6413 -22.8141 48.655 ENERGY: 575050 2864.0646 12435.2097 6535.5261 254.4121 -120733.8813 1230.5290 0.0000 0.0000 31852.7530 -65561.3869 310.1773 -65343.1786 -65331.0004 310.1431 -150.4297 -126.7061 458967.9108 -5.9260 -4.8170 PRESSURE: 575100 7.97644 -317.609 -169.99 -317.609 237.107 -265.606 -169.99 -265.606 712.733 GPRESSURE: 575100 -14.6262 -360.727 -113.955 -366.97 338.241 -174.702 -126.729 -268.678 659.49 PRESSAVG: 575100 -50.3289 -23.9507 -19.6694 -23.9507 -10.1022 -64.6483 -19.6694 -64.6483 10.2858 GPRESSAVG: 575100 -50.1671 -24.2774 -17.6558 -29.5624 -13.1884 -76.0856 -24.9409 -64.5147 15.0104 ENERGY: 575100 2815.2509 12518.3754 6523.0233 264.8088 -120851.5148 1344.7614 0.0000 0.0000 31715.7617 -65669.5333 308.8433 -65443.6286 -65464.8029 309.6625 319.2722 327.7014 457831.9207 -16.7151 -16.1150 PRESSURE: 575150 228.271 -289.193 304.899 -289.193 -239.461 44.3437 304.899 44.3437 -62.416 GPRESSURE: 575150 195.874 -129.232 397.276 -372.795 -170.927 -124.796 336.587 -2.03056 -41.894 PRESSAVG: 575150 73.1463 -46.0611 165.404 -46.0611 -10.1778 12.5486 165.404 12.5486 33.3832 GPRESSAVG: 575150 72.7279 -39.4054 169.35 -43.7872 -6.56361 23.0715 166.752 10.7353 31.032 ENERGY: 575150 2974.5251 12313.1561 6549.8013 272.4055 -120808.3550 1457.3355 0.0000 0.0000 31606.8352 -65634.2963 307.7826 -65415.6150 -65411.2511 308.9945 -24.5352 -5.6491 457904.0519 32.1172 32.3988 PRESSURE: 575200 167.943 123.575 -85.2059 123.575 -665.625 35.3718 -85.2059 35.3718 67.112 GPRESSURE: 575200 32.449 -120.643 -218.707 68.7962 -516.554 -1.54486 -157.361 -61.4718 76.3393 PRESSAVG: 575200 31.0439 2.11874 34.9639 2.11874 59.9903 -118.279 34.9639 -118.279 -105.367 GPRESSAVG: 575200 30.8437 -8.20005 41.3953 9.56822 56.3708 -122.235 37.2183 -130.514 -106.167 ENERGY: 575200 2916.3576 12468.4596 6497.2245 261.4250 -120790.4183 1344.0288 0.0000 0.0000 31634.3910 -65668.5320 308.0510 -65447.7239 -65452.0807 308.9213 -143.5233 -135.9220 458448.9761 -4.7776 -6.3176 PRESSURE: 575250 -290.509 -63.2044 138.242 -63.2044 -348.357 -256.673 138.242 -256.673 -22.7851 GPRESSURE: 575250 -270.839 -50.2492 87.3031 66.1487 -318.641 -257.352 105.584 -154.698 -11.6904 PRESSAVG: 575250 -8.3843 -169.181 42.943 -169.181 -49.4375 -139.48 42.943 -139.48 119.33 GPRESSAVG: 575250 -17.0796 -156.323 30.1458 -176.956 -50.9041 -149.624 42.4584 -122.283 123.012 ENERGY: 575250 2873.4590 12338.6980 6497.4537 250.0591 -120540.2434 1035.2782 0.0000 0.0000 31766.8251 -65778.4702 309.3406 -65561.0573 -65552.6442 308.4898 -220.5505 -200.3901 459099.4201 20.5027 18.3428 PRESSURE: 575300 -23.2707 119.652 -73.604 119.652 -147.391 -25.4821 -73.604 -25.4821 32.0189 GPRESSURE: 575300 6.1477 126.141 -243.908 170.078 -206.71 29.2288 24.6259 -134.214 114.178 PRESSAVG: 575300 -30.6539 40.7301 -38.3684 40.7301 19.6298 -6.41193 -38.3684 -6.41193 -124.707 GPRESSAVG: 575300 -30.0957 40.4636 -34.5653 53.0096 22.4441 9.08543 -39.3553 -22.3667 -116.041 ENERGY: 575300 2833.4880 12335.3017 6573.4024 274.7706 -120460.7523 1159.3908 0.0000 0.0000 31624.3910 -65660.0078 307.9536 -65438.7360 -65447.3909 308.9344 -46.2143 -28.7948 458468.9409 -45.2439 -41.2309 PRESSURE: 575350 77.6182 -274.666 107.03 -274.666 -16.9367 -517.768 107.03 -517.768 437.698 GPRESSURE: 575350 101.816 -354.662 -26.9303 -318.613 53.4048 -422.091 185.335 -452.849 465.523 PRESSAVG: 575350 -17.8616 -90.9405 130.211 -90.9405 -55.4594 -243.23 130.211 -243.23 -4.93931 GPRESSAVG: 575350 -8.45983 -96.031 122.768 -94.5003 -49.8628 -250.713 123.588 -247.1 -10.1435 ENERGY: 575350 2907.1625 12285.7533 6501.7936 259.8999 -120742.4936 1389.3291 0.0000 0.0000 31846.6702 -65551.8851 310.1181 -65332.6904 -65333.4598 308.9097 166.1264 206.9143 458021.9381 -26.0868 -22.8220 PRESSURE: 575400 431.254 -66.0915 130.761 -66.0915 141.859 316.012 130.761 316.012 279.911 GPRESSURE: 575400 409.426 -94.9206 254.241 -36.11 237.197 373.231 85.4459 132.958 279.648 PRESSAVG: 575400 -21.0765 -69.8719 -32.7607 -69.8719 32.4834 -33.2978 -32.7607 -33.2978 -68.5755 GPRESSAVG: 575400 -24.9944 -74.4188 -21.4206 -76.1806 33.6686 -36.5175 -30.7831 -27.5757 -64.352 ENERGY: 575400 2850.0068 12257.4808 6542.0462 273.6657 -121020.0280 1627.3661 0.0000 0.0000 31901.7528 -65567.7097 310.6545 -65351.5888 -65334.8284 310.3783 284.3412 308.7568 458147.0989 -19.0562 -18.5593 PRESSURE: 575450 -212.469 -347.272 -27.8702 -347.272 -98.4221 -260.289 -27.8702 -260.289 105.346 GPRESSURE: 575450 -299.749 -268.76 64.3896 -334.129 89.0547 -65.3409 -62.2572 -161.997 79.0191 PRESSAVG: 575450 -73.7336 -73.1651 -116.441 -73.1651 95.3161 -153.542 -116.441 -153.542 94.3183 GPRESSAVG: 575450 -70.5543 -67.9976 -119.643 -67.7868 88.194 -145.604 -122.394 -146.325 86.0859 ENERGY: 575450 2848.1119 12373.6747 6601.7635 255.5578 -120696.7774 1284.6635 0.0000 0.0000 31804.4315 -65528.5745 309.7068 -65311.4396 -65296.9237 310.3156 -68.5151 -43.8917 459116.2532 38.6336 34.5752 PRESSURE: 575500 -43.8341 101.86 -77.9823 101.86 -68.88 -39.7112 -77.9823 -39.7112 -251.736 GPRESSURE: 575500 -71.9623 50.7372 -150.123 59.3983 -31.3043 17.9656 141.561 -125.847 -139.743 PRESSAVG: 575500 76.8356 15.3805 27.6813 15.3805 -3.43724 20.4761 27.6813 20.4761 4.2083 GPRESSAVG: 575500 74.594 10.8953 28.4587 5.52264 -1.86818 23.5635 22.507 17.558 12.0645 TIMING: 575500 CPU: 2071.96, 0.0284408/step Wall: 2071.96, 0.0284408/step, 1.39439 hours remaining, 81526 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: 575500 2871.7686 12313.0494 6494.7716 285.0937 -120462.1049 1330.4631 0.0000 0.0000 31629.7714 -65537.1871 308.0060 -65318.4934 -65311.7433 309.3100 -121.4833 -81.0033 460373.4845 25.8689 28.2635 PRESSURE: 575550 192.839 -327.363 -154.716 -327.363 208.24 -5.99987 -154.716 -5.99987 145.432 GPRESSURE: 575550 251.335 -139.423 -99.9613 -250.347 178.142 -97.7895 -35.4399 -109.518 163.17 PRESSAVG: 575550 4.99415 -38.7583 52.8345 -38.7583 31.6748 50.3964 52.8345 50.3964 -66.1222 GPRESSAVG: 575550 18.259 -38.7035 56.1217 -25.8391 22.6548 43.4418 70.1573 47.9344 -64.271 ENERGY: 575550 2856.6966 12469.8308 6584.8409 263.2804 -121108.7018 1576.4672 0.0000 0.0000 31934.0940 -65423.4918 310.9694 -65201.2305 -65211.5533 308.3535 182.1706 197.5490 459728.8406 -9.8178 -7.7858 PRESSURE: 575600 87.3917 -345.892 369.645 -345.892 65.4006 104.239 369.645 104.239 117.56 GPRESSURE: 575600 42.13 -412.164 325.582 -300.095 211.463 203.802 223.915 -60.1331 47.4828 PRESSAVG: 575600 19.9609 -23.9738 73.4655 -23.9738 -16.679 -85.1287 73.4655 -85.1287 87.1782 GPRESSAVG: 575600 15.1383 -17.8924 65.6788 -21.4467 -3.64607 -87.0389 65.9998 -87.4558 83.3116 ENERGY: 575600 2849.5763 12324.7999 6567.1573 254.1051 -120859.6461 1508.7798 0.0000 0.0000 31762.4911 -65592.7366 309.2984 -65369.5907 -65382.1770 309.7254 90.1176 100.3587 460071.3465 30.1534 31.6013 PRESSURE: 575650 445.432 -198.577 -123.198 -198.577 -84.1919 -147.371 -123.198 -147.371 -337.077 GPRESSURE: 575650 411.97 -307.853 -44.5039 -75.189 -77.4571 -135.453 -168.875 -160.312 -234.207 PRESSAVG: 575650 -75.866 -69.9413 62.5917 -69.9413 -27.2263 -30.7662 62.5917 -30.7662 11.0431 GPRESSAVG: 575650 -75.3056 -78.271 64.9296 -75.7006 -33.3146 -23.5314 47.0016 -24.4482 16.4862 ENERGY: 575650 2884.0742 12404.2610 6535.8930 271.9747 -120594.7645 1239.2465 0.0000 0.0000 31751.4825 -65507.8326 309.1912 -65283.4487 -65301.2457 309.6157 8.0544 33.4355 459767.4853 -30.6831 -30.7114 PRESSURE: 575700 314.325 -24.8115 -333.842 -24.8115 -78.3715 -130.627 -333.842 -130.627 -229.712 GPRESSURE: 575700 320.828 -21.7386 -253.414 -44.0563 -64.7643 -82.3832 -301.918 -157.687 -229.786 PRESSAVG: 575700 112.847 16.6828 14.2184 16.6828 50.5477 -51.0863 14.2184 -51.0863 -69.6355 GPRESSAVG: 575700 111.187 10.4124 14.3995 22.9164 48.9375 -45.8627 26.7754 -50.3837 -70.1379 ENERGY: 575700 2888.6839 12391.9937 6518.5187 251.9609 -120635.3763 1346.6340 0.0000 0.0000 31964.2269 -65273.3582 311.2629 -65053.5774 -65052.4571 310.4606 2.0806 8.7593 458830.9692 31.2531 29.9955 PRESSURE: 575750 -203.221 -201.799 -286.044 -201.799 -261.697 -474.805 -286.044 -474.805 311.371 GPRESSURE: 575750 -64.7533 -149.168 -361.638 -119.29 -216.941 -336.531 -224.538 -484.671 187.741 PRESSAVG: 575750 -59.787 -119.137 -205.329 -119.137 -10.6757 -49.0261 -205.329 -49.0261 -71.2871 GPRESSAVG: 575750 -61.9398 -118.944 -204.453 -112.352 -10.7431 -48.8079 -210.285 -44.1865 -72.0278 ENERGY: 575750 2838.6694 12466.2414 6490.2279 252.1412 -120591.0295 1312.2117 0.0000 0.0000 31929.0043 -65302.5336 310.9199 -65084.1536 -65070.2764 310.5834 -51.1824 -31.3177 459776.0035 -47.2499 -48.2369 PRESSURE: 575800 407.457 -279.18 -208.583 -279.18 406.246 -288.611 -208.583 -288.611 6.17882 GPRESSURE: 575800 370.671 -225.376 -177.126 -317.458 471.146 -250.238 -151.013 -297.083 146.813 PRESSAVG: 575800 -62.4934 -2.97029 21.6438 -2.97029 5.22393 -122.628 21.6438 -122.628 15.9449 GPRESSAVG: 575800 -57.3205 -3.42756 23.1688 -9.28028 -3.13262 -119.417 36.6742 -129.274 17.1198 ENERGY: 575800 2858.8249 12434.0415 6613.9824 265.4168 -120656.7454 1296.9825 0.0000 0.0000 31915.1516 -65272.3457 310.7850 -65048.9941 -65057.2783 310.2621 273.2938 329.5433 459727.1248 -13.7749 -14.4445 PRESSURE: 575850 310.786 8.4718 24.6338 8.4718 108.948 -111.903 24.6338 -111.903 255.425 GPRESSURE: 575850 344.373 -23.53 12.0692 -75.6611 87.3425 -52.2417 70.1079 -187.852 195.497 PRESSAVG: 575850 12.3469 -40.7512 -56.8517 -40.7512 11.215 -89.1503 -56.8517 -89.1503 -44.5567 GPRESSAVG: 575850 2.17262 -38.1101 -54.2669 -50.3834 19.6014 -88.6859 -77.0233 -90.0007 -47.1284 ENERGY: 575850 2955.3247 12402.7811 6544.2935 272.2665 -121150.5468 1646.3389 0.0000 0.0000 32016.7989 -65312.7433 311.7748 -65086.7099 -65101.3964 311.4321 225.0532 209.0710 458322.1119 -6.9983 -8.4514 PRESSURE: 575900 51.2308 -168.236 -54.8124 -168.236 505.205 -305.07 -54.8124 -305.07 475.028 GPRESSURE: 575900 110.065 -75.7973 -73.571 -55.0896 378.813 -229.16 -85.5408 -269.261 662.891 PRESSAVG: 575900 -32.2007 -68.1798 -4.06559 -68.1798 97.5717 -73.8258 -4.06559 -73.8258 -23.9843 GPRESSAVG: 575900 -29.0691 -63.7004 5.46668 -52.2976 89.1411 -79.6046 4.37282 -77.478 -21.2484 ENERGY: 575900 2906.4637 12390.0935 6599.6345 263.1046 -120613.3796 1306.9444 0.0000 0.0000 31935.8849 -65211.2540 310.9869 -64988.2611 -64993.2078 311.0083 343.8213 383.9233 457613.7230 13.7956 12.9412 PRESSURE: 575950 -163.371 35.5475 -204.411 35.5475 -553.389 -86.8162 -204.411 -86.8162 -316.905 GPRESSURE: 575950 -227.288 -20.4105 -261.054 105.735 -472.368 -15.9736 -305.591 -78.4579 -274.629 PRESSAVG: 575950 -11.3697 -143.3 64.7043 -143.3 -70.7165 -82.9912 64.7043 -82.9912 -2.62434 GPRESSAVG: 575950 -16.0453 -148.967 52.1656 -144.773 -69.5106 -79.3506 61.8287 -73.7613 0.91457 ENERGY: 575950 2881.5418 12546.8121 6620.2344 245.6924 -120544.3485 1205.2999 0.0000 0.0000 31868.3723 -65176.3956 310.3294 -64959.6746 -64938.9490 310.2894 -344.5551 -324.7616 460417.8626 -28.2368 -28.2138 PRESSURE: 576000 -206.311 -61.0805 47.2467 -61.0805 -240.463 -159.562 47.2467 -159.562 -114.412 GPRESSURE: 576000 -93.348 -35.1339 175.887 -159.079 -260.222 -235.316 -167.33 -221.604 -132.99 PRESSAVG: 576000 7.12172 -7.26396 23.8943 -7.26396 -92.942 -47.6091 23.8943 -47.6091 89.1248 GPRESSAVG: 576000 11.7354 -9.19724 30.6824 -16.4837 -88.9766 -44.9661 7.22605 -65.1317 79.6787 TIMING: 576000 CPU: 2085.98, 0.0280402/step Wall: 2085.98, 0.0280402/step, 1.37086 hours remaining, 81626 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: 576000 2977.8486 12429.5818 6550.9041 288.5599 -120932.6993 1432.4782 0.0000 0.0000 31904.1249 -65349.2018 310.6776 -65129.5535 -65121.8472 309.9067 -187.0622 -162.1869 460446.0537 1.1015 0.8125 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 576000 WRITING COORDINATES TO DCD FILE AT STEP 576000 WRITING COORDINATES TO RESTART FILE AT STEP 576000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 576000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 576050 243.549 157.387 137.862 157.387 339.071 -384.897 137.862 -384.897 -354.051 GPRESSURE: 576050 332.525 21.8784 161.929 190.587 287.104 -282.606 297.517 -346.927 -314.263 PRESSAVG: 576050 51.831 61.0969 -17.4417 61.0969 71.3776 -69.9601 -17.4417 -69.9601 -2.86805 GPRESSAVG: 576050 55.4194 50.0863 -20.9307 72.1812 60.6244 -72.1727 -12.0965 -70.3626 -9.46726 ENERGY: 576050 2879.8980 12322.3271 6476.8485 267.9896 -120938.0362 1497.1362 0.0000 0.0000 32034.3450 -65459.4917 311.9457 -65239.5445 -65233.6651 310.8647 76.1896 101.7888 459098.3922 40.1135 35.5255 PRESSURE: 576100 118.698 56.354 194.773 56.354 -84.9751 9.65819 194.773 9.65819 585.042 GPRESSURE: 576100 26.7723 189.334 18.9469 65.4024 102.032 -0.244098 215.936 56.7818 567.676 PRESSAVG: 576100 67.4277 -29.3431 8.69568 -29.3431 -104.039 -0.244351 8.69568 -0.244351 24.3513 GPRESSAVG: 576100 53.925 -17.1821 7.87082 -32.6159 -100.21 1.28548 9.9846 14.3824 30.3019 ENERGY: 576100 2825.7953 12396.7923 6486.8532 260.6351 -120566.0902 1222.4558 0.0000 0.0000 31995.2858 -65378.2727 311.5653 -65155.1813 -65161.2462 310.6679 206.2552 232.1601 459136.4954 -4.0867 -5.3275 PRESSURE: 576150 -71.514 -206.795 420.176 -206.795 179.89 162.12 420.176 162.12 -126.405 GPRESSURE: 576150 5.57418 -175.749 412.993 -137.687 30.3045 135.382 170.193 70.1904 -47.2379 PRESSAVG: 576150 -30.4631 -76.3682 28.5475 -76.3682 68.305 48.5601 28.5475 48.5601 88.997 GPRESSAVG: 576150 -32.196 -76.4967 34.5657 -80.4113 65.7548 34.286 18.4656 42.0424 89.7079 ENERGY: 576150 2860.6653 12415.0056 6584.2968 264.0405 -120893.3812 1408.0048 0.0000 0.0000 31963.3922 -65397.9760 311.2547 -65177.6190 -65176.4869 311.0294 -6.0098 -3.7864 457781.4607 42.2796 41.0889 PRESSURE: 576200 451.49 70.6357 -96.5664 70.6357 -46.3721 61.4954 -96.5664 61.4954 -194.546 GPRESSURE: 576200 452.075 62.6502 -34.7696 11.5105 -2.28664 104.714 -128.111 188.698 -124.27 PRESSAVG: 576200 41.9263 37.5767 39.4409 37.5767 -16.2577 12.5932 39.4409 12.5932 37.973 GPRESSAVG: 576200 45.2276 43.847 43.645 33.9285 -19.1241 19.2567 37.1753 13.3204 45.8494 ENERGY: 576200 2949.0903 12323.7571 6529.8448 262.2381 -120674.8401 1397.9600 0.0000 0.0000 31778.9836 -65432.9661 309.4590 -65212.1528 -65213.8078 310.7199 70.1905 108.5063 457784.0327 21.2139 23.9843 PRESSURE: 576250 200.358 44.6173 -396.742 44.6173 -752.105 266.486 -396.742 266.486 -136.176 GPRESSURE: 576250 156.612 -66.5531 -345.521 -58.8508 -606.303 307.628 -287.131 133.877 -109.264 PRESSAVG: 576250 -56.4785 -30.242 -85.471 -30.242 -29.3649 95.8064 -85.471 95.8064 -105.585 GPRESSAVG: 576250 -60.7601 -36.5304 -90.1774 -22.2583 -21.926 102.686 -76.0119 98.8197 -108.867 ENERGY: 576250 2886.3374 12319.9743 6565.0231 287.8716 -120653.0994 1251.0418 0.0000 0.0000 31928.5955 -65414.2556 310.9159 -65190.7723 -65202.7294 310.7588 -229.3077 -186.3183 458110.3738 -63.8096 -63.8511 PRESSURE: 576300 202.393 219.392 -96.313 219.392 -144.714 -15.2152 -96.313 -15.2152 11.5015 GPRESSURE: 576300 110.571 235.606 -141.589 146.071 -17.2328 -65.2668 -197.829 129.736 67.4678 PRESSAVG: 576300 84.29 27.1517 18.7691 27.1517 62.9561 -37.1006 18.7691 -37.1006 83.6961 GPRESSAVG: 576300 87.0636 22.1355 24.4603 26.0265 62.15 -44.2563 14.6426 -39.9504 82.1724 ENERGY: 576300 2851.3149 12414.3153 6575.0846 259.2913 -120718.7208 1322.7910 0.0000 0.0000 31682.7009 -65613.2227 308.5214 -65394.9940 -65384.5405 309.9984 23.0601 53.6019 458017.2624 76.9807 77.1287 PRESSURE: 576350 -109.631 -202.668 177.468 -202.668 -204.935 3.07662 177.468 3.07662 -88.8857 GPRESSURE: 576350 8.02026 -314.709 178.72 -315.25 -233.248 34.7665 252.909 113.209 -113.59 PRESSAVG: 576350 -34.5313 -88.6011 -124.272 -88.6011 -14.3003 66.3502 -124.272 66.3502 47.3833 GPRESSAVG: 576350 -34.1233 -78.9739 -128.643 -103.64 -12.2852 72.0436 -124.911 83.9144 43.3012 ENERGY: 576350 2947.0233 12464.9294 6527.9276 299.0146 -120629.8272 1165.5397 0.0000 0.0000 31705.5713 -65519.8213 308.7441 -65299.7224 -65298.6169 309.4342 -134.4841 -112.9394 458250.0503 -0.4828 -1.0358 PRESSURE: 576400 -133.066 -248.133 -270.919 -248.133 32.858 390.423 -270.919 390.423 505.829 GPRESSURE: 576400 -39.081 -224.039 -279.815 -102.189 78.2271 354.663 -65.5097 224.109 409.265 PRESSAVG: 576400 20.0083 -27.7783 -70.6009 -27.7783 -55.0838 112.858 -70.6009 112.858 94.5134 GPRESSAVG: 576400 20.7951 -24.0148 -84.8982 -13.4238 -57.0406 108.045 -54.4587 111.326 98.2955 ENERGY: 576400 2883.4102 12332.8762 6552.6956 299.4889 -120525.7487 1212.7764 0.0000 0.0000 31796.3120 -65448.1895 309.6277 -65228.7572 -65227.3834 309.3894 135.2070 149.4704 458716.3489 19.8126 20.6833 PRESSURE: 576450 619.598 -359.575 65.6172 -359.575 57.2472 117.888 65.6172 117.888 231.889 GPRESSURE: 576450 482.969 -406.546 123.921 -294.489 54.887 57.3605 32.5274 188.386 461.295 PRESSAVG: 576450 -20.3928 -22.0947 -91.4459 -22.0947 -19.8551 31.0046 -91.4459 31.0046 10.5573 GPRESSAVG: 576450 -16.7501 -31.9859 -89.3791 -27.3841 -22.8448 23.7738 -86.402 38.9525 13.5327 ENERGY: 576450 2890.0949 12251.4235 6480.4166 255.9840 -120899.6900 1464.7199 0.0000 0.0000 31968.1576 -65588.8936 311.3011 -65374.2536 -65351.6025 309.1234 302.9115 333.0503 457970.3466 -9.8969 -8.6874 PRESSURE: 576500 -345.776 -47.6535 -180.734 -47.6535 -158.989 -358.419 -180.734 -358.419 -77.8787 GPRESSURE: 576500 -243.336 7.53108 -209.682 -126.4 -197.379 -271.273 -113.997 -203.919 -106.198 PRESSAVG: 576500 103.045 -61.121 22.8868 -61.121 -58.1204 79.9049 22.8868 79.9049 41.1678 GPRESSAVG: 576500 98.1608 -57.6557 32.2263 -58.6223 -55.5593 93.3471 18.1006 70.0843 40.8373 TIMING: 576500 CPU: 2100.18, 0.0284004/step Wall: 2100.18, 0.0284004/step, 1.38452 hours remaining, 81540 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: 576500 2860.4354 12384.2503 6523.8797 256.4052 -120509.8127 1176.5984 0.0000 0.0000 31849.3595 -65458.8842 310.1443 -65242.4255 -65227.2186 309.6809 -194.2146 -182.3041 459382.6135 28.6973 27.8130 PRESSURE: 576550 -703.36 -140.523 -155.292 -140.523 -404.335 1.20786 -155.292 1.20786 -195.266 GPRESSURE: 576550 -550.461 -81.7543 -320.549 -117.825 -431.556 -137.084 -80.3188 -74.5361 -255.827 PRESSAVG: 576550 0.912422 106.851 -73.829 106.851 -0.343811 -149.593 -73.829 -149.593 -59.9984 GPRESSAVG: 576550 2.95049 105.165 -83.2264 107.947 3.34359 -160.436 -76.5717 -145.345 -59.243 ENERGY: 576550 2920.5154 12424.7653 6540.3758 263.0608 -120457.2901 1151.0259 0.0000 0.0000 31843.1899 -65314.3569 310.0842 -65090.2869 -65103.9480 309.8254 -434.3203 -412.6146 459299.7895 -19.8099 -17.6496 PRESSURE: 576600 -178.13 -173.365 -53.9925 -173.365 -310.962 -55.5679 -53.9925 -55.5679 230.559 GPRESSURE: 576600 -148.574 -248.988 -196.432 -2.87015 -212.92 15.4553 -29.2367 26.0366 175.067 PRESSAVG: 576600 -48.3416 -21.5242 -55.584 -21.5242 34.074 -29.8122 -55.584 -29.8122 141.855 GPRESSAVG: 576600 -40.5811 -33.503 -50.3756 -29.0264 28.5053 -27.513 -63.4663 -32.2748 138.749 ENERGY: 576600 2849.1033 12596.3980 6549.0101 262.2978 -120731.0035 1359.1563 0.0000 0.0000 31739.8832 -65375.1548 309.0782 -65153.0415 -65154.1309 310.7794 -86.1777 -62.1425 459262.8893 42.5290 42.2245 PRESSURE: 576650 -223.358 207.907 -91.7707 207.907 -339.474 -60.5744 -91.7707 -60.5744 -472.454 GPRESSURE: 576650 -254.978 153.629 -127.04 258.982 -181.615 59.8055 -32.0903 -97.7655 -470.04 PRESSAVG: 576650 3.25197 -7.1737 -108.082 -7.1737 -2.37656 -7.7704 -108.082 -7.7704 -70.088 GPRESSAVG: 576650 -6.36366 3.20011 -101.043 0.259714 5.77556 -2.40231 -100.384 -5.14194 -69.7562 ENERGY: 576650 2847.7335 12330.8052 6532.5511 256.0407 -120584.8397 1364.6016 0.0000 0.0000 31743.0669 -65510.0408 309.1092 -65288.9503 -65287.5866 309.4398 -345.0952 -302.2111 460721.9737 -23.0709 -23.4481 PRESSURE: 576700 -41.3518 130.424 248.511 130.424 277.814 -89.4091 248.511 -89.4091 32.6575 GPRESSURE: 576700 95.4178 102.534 270.481 66.9448 228.406 -10.2567 125.897 -106.694 32.8948 PRESSAVG: 576700 52.5125 -81.0687 -20.6905 -81.0687 38.1743 -3.71057 -20.6905 -3.71057 11.2996 GPRESSAVG: 576700 59.9922 -85.0422 -20.9149 -83.7299 31.7564 -5.25494 -15.6811 -10.7747 8.61074 ENERGY: 576700 2876.7376 12534.4402 6525.3214 262.6178 -120724.3744 1458.0961 0.0000 0.0000 31814.4609 -65252.7003 309.8045 -65030.3110 -65035.5820 309.3654 89.7067 118.9063 459787.1006 33.9955 33.4531 PRESSURE: 576750 69.7916 -254.203 -180.681 -254.203 228.575 -262.205 -180.681 -262.205 441.115 GPRESSURE: 576750 150.337 -40.0872 -227.327 -266.671 227.226 -135.087 -242.477 -193.615 452.434 PRESSAVG: 576750 91.7098 20.6723 -58.8927 20.6723 56.0651 -98.3497 -58.8927 -98.3497 61.1129 GPRESSAVG: 576750 94.1357 22.3748 -61.9238 21.3948 58.3601 -98.5565 -53.6877 -97.9689 59.7274 ENERGY: 576750 2834.6146 12270.8891 6542.9697 263.5116 -120402.5376 1232.3807 0.0000 0.0000 31977.7896 -65280.3823 311.3949 -65061.5572 -65050.9683 309.9976 246.4937 276.6656 459856.8389 69.6293 70.7411 PRESSURE: 576800 -117.951 225.583 -176.55 225.583 -689.211 55.3335 -176.55 55.3335 -389.293 GPRESSURE: 576800 -213.249 91.5589 -68.9963 209.967 -628.597 -13.2603 -196.837 9.14267 -301.41 PRESSAVG: 576800 -84.1155 95.2844 -50.5078 95.2844 -29.3979 16.3116 -50.5078 16.3116 -17.6591 GPRESSAVG: 576800 -91.3268 85.1529 -39.1809 97.6583 -25.2865 9.20441 -61.6819 19.6779 -21.0911 ENERGY: 576800 2907.5228 12551.6822 6522.8505 258.6119 -120552.2804 1191.3557 0.0000 0.0000 31884.6591 -65235.5983 310.4880 -65011.4977 -65023.2375 309.6352 -398.8184 -381.0850 460049.7199 -43.7241 -45.9015 PRESSURE: 576850 -338.264 275.73 -230.272 275.73 242.99 29.6754 -230.272 29.6754 -56.6672 GPRESSURE: 576850 -207.555 318.793 -144.884 294.017 222.002 -66.2283 -223.458 -169.376 -95.8759 PRESSAVG: 576850 74.464 -23.6148 2.47375 -23.6148 45.5028 -44.3752 2.47375 -44.3752 -16.0385 GPRESSAVG: 576850 75.5601 -6.35275 -1.63708 -29.4865 33.9947 -38.6172 17.1408 -67 -6.13791 ENERGY: 576850 2929.2608 12515.0941 6581.1979 267.5029 -121001.0141 1490.7245 0.0000 0.0000 32052.4322 -65164.8017 312.1218 -64943.2944 -64944.7382 312.1946 -50.6471 -27.1429 459249.1284 34.6428 34.4723 PRESSURE: 576900 -249.557 -69.9803 138.324 -69.9803 -429.127 -100.997 138.324 -100.997 40.4085 GPRESSURE: 576900 -252.395 57.2403 -16.9429 -37.9196 -424.44 -186.507 152.729 5.10349 101.044 PRESSAVG: 576900 -7.41738 -35.2953 -86.9261 -35.2953 39.2392 -32.0062 -86.9261 -32.0062 -35.3536 GPRESSAVG: 576900 -9.88102 -38.1438 -88.2918 -46.1878 51.5003 -40.5834 -93.0835 -17.5951 -46.5569 ENERGY: 576900 2840.8171 12457.9470 6546.9162 257.2560 -120775.5555 1506.1755 0.0000 0.0000 31864.2415 -65302.2023 310.2892 -65081.1359 -65078.3113 311.2691 -212.7584 -191.9304 459707.4001 -1.1773 -1.6459 PRESSURE: 576950 247.639 60.1349 -150.798 60.1349 -355.597 -234.059 -150.798 -234.059 210.588 GPRESSURE: 576950 215.229 -6.00305 -263.417 41.7973 -234.117 -243.624 -333.486 -394.452 246.965 PRESSAVG: 576950 15.1465 -88.4594 17.177 -88.4594 -37.5638 -35.0505 17.177 -35.0505 -82.6597 GPRESSAVG: 576950 8.95772 -92.2686 2.69995 -74.2607 -41.2523 -30.3639 9.38535 -39.8982 -72.654 ENERGY: 576950 2896.6947 12390.2259 6556.0163 253.3016 -120561.2955 1390.9837 0.0000 0.0000 31743.0412 -65331.0322 309.1090 -65112.5331 -65097.7406 310.3652 34.2099 76.0254 461275.0744 -35.0257 -34.9829 PRESSURE: 577000 -36.2168 380.41 57.4331 380.41 -272.739 -227.6 57.4331 -227.6 -366.756 GPRESSURE: 577000 68.8526 344.952 -68.2668 362.84 -288.88 -87.3462 56.6991 -261.872 -362.951 PRESSAVG: 577000 -50.1746 7.13847 -8.07743 7.13847 -36.3075 29.2168 -8.07743 29.2168 12.0631 GPRESSAVG: 577000 -40.5618 24.7959 2.09747 -2.56153 -41.3564 21.5969 -19.0402 24.2481 8.65353 TIMING: 577000 CPU: 2114.23, 0.028114/step Wall: 2114.23, 0.028114/step, 1.36666 hours remaining, 81603 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: 577000 2949.3539 12516.7115 6577.2058 259.5988 -120824.0710 1312.5806 0.0000 0.0000 31855.3101 -65353.3103 310.2022 -65132.3253 -65128.8002 310.1236 -225.2374 -194.3262 460271.2256 -24.8063 -24.4215 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 577000 WRITING COORDINATES TO DCD FILE AT STEP 577000 WRITING COORDINATES TO RESTART FILE AT STEP 577000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 577000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 577050 299.107 -84.2916 202.028 -84.2916 530.128 -64.9469 202.028 -64.9469 237.425 GPRESSURE: 577050 357.038 31.7232 183.282 -83.8452 529.647 -42.5923 277.176 -46.2065 216.442 PRESSAVG: 577050 48.2165 -62.4335 -46.4597 -62.4335 19.3637 114.915 -46.4597 114.915 42.3139 GPRESSAVG: 577050 41.9605 -75.5829 -39.8729 -55.4909 24.9707 118.966 -32.1393 117.817 44.5031 ENERGY: 577050 2855.8619 12491.0089 6528.6588 258.3298 -120970.6094 1542.5761 0.0000 0.0000 32030.4809 -65263.6930 311.9080 -65045.0837 -65032.2674 311.0662 355.5532 367.7093 459542.8213 36.6314 37.1448 PRESSURE: 577100 -289.203 199.091 165.879 199.091 199.261 61.5605 165.879 61.5605 120.434 GPRESSURE: 577100 -172.845 267.395 -23.3646 107.097 189.108 -92.9083 71.2806 22.695 163.792 PRESSAVG: 577100 100.462 10.3698 122.091 10.3698 -27.3792 -80.2413 122.091 -80.2413 -37.956 GPRESSAVG: 577100 100.303 11.3132 105.354 -3.73707 -29.0263 -77.4467 114.224 -92.7781 -33.5895 ENERGY: 577100 2870.7505 12417.5199 6520.1434 265.6392 -120794.2497 1461.8483 0.0000 0.0000 32072.4021 -65185.9464 312.3163 -64963.5088 -64965.7213 311.1140 10.1639 60.0183 459838.2464 11.7089 12.5625 PRESSURE: 577150 207.781 33.387 -193.642 33.387 57.5726 216.621 -193.642 216.621 73.018 GPRESSURE: 577150 189.299 120.628 -141.66 63.8004 127.448 314.294 -235.057 198.803 127.497 PRESSAVG: 577150 -23.3586 -14.0178 -175.064 -14.0178 92.0235 57.2862 -175.064 57.2862 -58.5569 GPRESSAVG: 577150 -14.1453 -15.6248 -173.104 -6.68343 91.4931 57.9619 -178.11 54.8747 -64.9955 ENERGY: 577150 2896.1170 12410.4801 6562.6970 257.7951 -120835.1751 1569.4268 0.0000 0.0000 32085.5957 -65053.0634 312.4447 -64829.5306 -64835.4881 312.2686 112.7904 148.0815 459938.7886 3.3693 4.1174 PRESSURE: 577200 434.658 -31.2217 -47.6814 -31.2217 181.77 -34.7412 -47.6814 -34.7412 6.93708 GPRESSURE: 577200 428.189 -77.3669 -58.3829 -47.4017 85.3711 -20.8825 54.3232 -142.256 137.976 PRESSAVG: 577200 61.9613 107.514 -48.5288 107.514 -15.1088 60.2545 -48.5288 60.2545 4.96532 GPRESSAVG: 577200 54.8466 101.542 -37.771 100.709 -13.9986 61.849 -46.7224 63.0663 5.19792 ENERGY: 577200 2829.8507 12466.4830 6576.0016 271.1542 -120928.2971 1549.3150 0.0000 0.0000 32009.5902 -65225.9023 311.7046 -65003.8404 -65002.4641 311.3153 207.7883 217.1786 457998.6469 17.2726 15.3486 PRESSURE: 577250 204.444 -179.671 -86.2495 -179.671 135.824 116.301 -86.2495 116.301 260.263 GPRESSURE: 577250 272.98 -128.196 -140.237 -70.371 170.736 381.644 -187.206 168.25 226.611 PRESSAVG: 577250 2.52264 -92.4561 -82.8152 -92.4561 -87.1288 153.011 -82.8152 153.011 27.6303 GPRESSAVG: 577250 0.66681 -82.0994 -82.4679 -96.1005 -87.0652 144.334 -88.7569 156.476 27.6775 ENERGY: 577250 2946.8327 12505.5530 6583.0702 274.0186 -120888.0758 1451.3233 0.0000 0.0000 31896.6505 -65230.6276 310.6048 -65005.4203 -65016.5797 311.2144 200.1773 223.4422 458010.3749 -18.9920 -19.5736 PRESSURE: 577300 90.579 -138.077 55.2913 -138.077 -93.6102 -110.115 55.2913 -110.115 -542.225 GPRESSURE: 577300 104.464 -236.73 32.5167 -152.273 -178.087 -46.5094 126.617 -197.124 -342.336 PRESSAVG: 577300 2.93312 -14.6402 50.2503 -14.6402 -25.5716 47.5095 50.2503 47.5095 22.5509 GPRESSAVG: 577300 12.0493 -23.5113 45.7005 -2.18796 -29.2721 53.524 62.7329 58.029 25.6549 ENERGY: 577300 2885.0322 12468.2436 6505.3699 263.4107 -120822.7851 1454.8353 0.0000 0.0000 32034.6146 -65211.2787 311.9483 -64989.2337 -64986.8636 310.8801 -181.7520 -138.6531 458893.7222 -0.0292 2.8107 PRESSURE: 577350 391.765 -122.365 -42.2826 -122.365 -136.965 -245.151 -42.2826 -245.151 -304.566 GPRESSURE: 577350 448.587 -299.113 31.7309 -125.951 -139.286 -157.383 129.001 -333.485 -244.67 PRESSAVG: 577350 58.0322 12.3326 12.093 12.3326 -0.528104 0.339287 12.093 0.339287 -16.0965 GPRESSAVG: 577350 50.3342 16.5339 13.8506 9.36694 7.39898 4.26458 0.167543 -14.1021 -16.9269 ENERGY: 577350 2898.8981 12381.5166 6540.1366 272.2693 -120823.2126 1318.3263 0.0000 0.0000 32118.7076 -65293.3580 312.7672 -65071.0079 -65066.8740 311.2092 -16.5886 21.5436 458688.8980 13.8025 13.6021 PRESSURE: 577400 -155.181 185.376 66.6504 185.376 228.097 -157.576 66.6504 -157.576 -25.8402 GPRESSURE: 577400 27.4508 270.156 34.6158 -90.3782 168.092 -113.164 -4.59065 -55.3293 4.21546 PRESSAVG: 577400 14.0151 -118.682 86.1038 -118.682 58.4988 -31.786 86.1038 -31.786 -25.093 GPRESSAVG: 577400 22.8621 -130.032 90.1824 -122.743 58.3385 -34.8732 83.0581 -29.6995 -31.7159 ENERGY: 577400 2844.2737 12531.1315 6531.9948 247.1141 -120689.8885 1336.8225 0.0000 0.0000 31800.5175 -65398.0344 309.6687 -65172.0848 -65185.2519 310.9389 15.6917 66.5859 458453.1419 15.8070 16.4949 PRESSURE: 577450 28.1582 -321.163 75.4153 -321.163 -501.04 94.5191 75.4153 94.5191 331.81 GPRESSURE: 577450 29.8897 -325.434 62.2293 -258.862 -405.237 155.185 79.5372 35.5465 324.779 PRESSAVG: 577450 -32.0129 -38.9779 -15.6194 -38.9779 -21.4864 -46.7018 -15.6194 -46.7018 38.1197 GPRESSAVG: 577450 -39.1339 -40.0395 -22.5819 -27.8837 -18.2455 -55.2039 -8.51727 -40.1997 42.2088 ENERGY: 577450 2934.4125 12356.7063 6548.3296 265.8233 -120926.2136 1464.8254 0.0000 0.0000 31936.6173 -65419.4991 310.9940 -65196.9356 -65196.4962 310.8260 -47.0240 -16.8561 458114.2633 -5.1265 -5.0568 PRESSURE: 577500 -198.779 -62.9195 -243.744 -62.9195 -340.511 46.1717 -243.744 46.1717 153.542 GPRESSURE: 577500 -57.8805 2.42077 -148.501 -46.3947 -323.495 41.5778 -298.934 8.79125 71.8899 PRESSAVG: 577500 69.174 -75.1826 -15.5793 -75.1826 -14.5949 5.02464 -15.5793 5.02464 131.632 GPRESSAVG: 577500 80.332 -64.8717 -17.5413 -89.1031 -16.155 17.3452 -21.1212 -2.97874 117.143 TIMING: 577500 CPU: 2128.36, 0.0282575/step Wall: 2128.36, 0.0282575/step, 1.3697 hours remaining, 81544 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: 577500 2893.7089 12420.0506 6552.0230 252.2934 -121027.9747 1528.0284 0.0000 0.0000 31871.1634 -65510.7071 310.3566 -65289.4789 -65283.3394 310.5008 -128.5826 -103.1620 458229.2923 62.0704 60.4401 PRESSURE: 577550 -16.8309 -105.588 140.664 -105.588 -222.657 -67.3478 140.664 -67.3478 -105.065 GPRESSURE: 577550 -126.777 -118.36 31.9909 -41.7728 -159.142 9.61799 191.183 66.8177 9.4124 PRESSAVG: 577550 10.666 -33.6813 4.55816 -33.6813 -13.0781 32.7332 4.55816 32.7332 -14.1826 GPRESSAVG: 577550 8.43338 -49.0732 8.28293 -29.4564 -9.56244 40.6787 5.46655 47.0956 -13.3996 ENERGY: 577550 2950.1346 12347.1266 6545.8771 256.5999 -120723.3178 1274.2926 0.0000 0.0000 31899.0546 -65450.2324 310.6282 -65229.4873 -65225.6450 310.2742 -114.8509 -92.1688 459152.4595 -5.5316 -4.8429 PRESSURE: 577600 47.3051 -108.123 391.634 -108.123 248.178 86.8906 391.634 86.8906 460.045 GPRESSURE: 577600 93.0904 -30.6048 350.583 -109.557 287.807 -28.9177 253.044 -9.61083 437.481 PRESSAVG: 577600 34.4687 -89.769 0.934424 -89.769 1.34602 83.8925 0.934424 83.8925 66.2132 GPRESSAVG: 577600 31.8416 -83.3321 0.963127 -99.7343 4.54286 72.0037 -1.96686 66.8795 65.1462 ENERGY: 577600 2855.9809 12512.3535 6481.1977 282.2882 -120692.0692 1383.4490 0.0000 0.0000 31766.2549 -65410.5450 309.3350 -65192.4585 -65179.0149 310.2397 251.8427 272.7925 458183.6119 34.0093 33.8435 PRESSURE: 577650 202.332 14.4642 -58.3979 14.4642 66.4501 -98.8543 -58.3979 -98.8543 -200.416 GPRESSURE: 577650 163.312 65.271 -2.63018 13.7087 108.108 -80.0032 -63.3625 -106.872 -118.455 PRESSAVG: 577650 -0.00857045 -56.7318 -24.3569 -56.7318 43.9628 -17.2878 -24.3569 -17.2878 -11.4377 GPRESSAVG: 577650 4.36335 -71.9267 -31.2092 -40.2018 37.8841 -16.2013 -17.0233 -7.94449 -7.96857 ENERGY: 577650 2914.4672 12511.3580 6529.7693 265.6965 -120393.5297 1181.3778 0.0000 0.0000 31728.4962 -65262.3647 308.9673 -65037.2439 -65053.9631 310.1977 22.7888 50.9882 459475.0826 10.8389 11.4263 PRESSURE: 577700 -192.89 116.356 200.516 116.356 -367.785 52.4338 200.516 52.4338 -105.159 GPRESSURE: 577700 -79.9235 154.616 228.804 132.103 -360.17 28.1024 157.38 32.879 -214.438 PRESSAVG: 577700 58.6712 -45.6893 34.8582 -45.6893 -6.10321 -66.9935 34.8582 -66.9935 29.2438 GPRESSAVG: 577700 55.4758 -21.0402 51.7707 -58.901 -5.36188 -62.7357 28.3003 -69.2162 32.0217 ENERGY: 577700 2944.4664 12481.3096 6530.4778 260.4074 -120892.9859 1352.3203 0.0000 0.0000 32069.6470 -65254.3573 312.2894 -65032.8949 -65029.6443 311.5560 -221.9447 -218.1771 458099.6114 27.2706 27.3785 PRESSURE: 577750 64.6749 -10.9667 -215.829 -10.9667 66.4907 26.288 -215.829 26.288 -118.4 GPRESSURE: 577750 118.084 -37.8849 -332.064 180.948 104.929 126.582 -297.502 -79.775 -135.945 PRESSAVG: 577750 -38.6544 33.1871 -106.085 33.1871 -56.4081 106.664 -106.085 106.664 -100.753 GPRESSAVG: 577750 -38.2174 21.2697 -117.868 47.8484 -59.2723 112.071 -108.813 99.771 -97.3034 ENERGY: 577750 2923.4599 12426.7699 6468.3453 239.9176 -120622.0608 1327.7712 0.0000 0.0000 31935.5371 -65300.2599 310.9835 -65081.4270 -65068.0685 310.8130 4.2550 29.0226 458020.8698 -65.2717 -64.9310 PRESSURE: 577800 -247.014 183.041 -87.8699 183.041 307.303 -35.277 -87.8699 -35.277 -110.97 GPRESSURE: 577800 -217.3 18.8959 -151.403 121.759 397.408 16.2533 -3.85298 -43.3207 -164.466 PRESSAVG: 577800 108.523 21.5234 -69.8872 21.5234 55.3632 51.4984 -69.8872 51.4984 10.5542 GPRESSAVG: 577800 110.511 22.1523 -81.2033 5.25535 52.7806 37.5253 -60.6644 56.1565 8.89823 ENERGY: 577800 2864.5893 12526.6807 6475.8275 264.0880 -120529.8431 1321.1819 0.0000 0.0000 31878.9734 -65198.5023 310.4327 -64976.6824 -64977.6672 310.4832 -16.8935 5.2139 458457.6825 58.1469 57.3967 PRESSURE: 577850 135.932 38.9596 -54.1126 38.9596 -307.909 -20.8964 -54.1126 -20.8964 -369.612 GPRESSURE: 577850 157.383 66.6011 21.1527 123.844 -226.7 114.603 94.0734 -4.23239 -422.725 PRESSAVG: 577850 -15.7207 -17.0196 -5.62306 -17.0196 -6.1002 99.0738 -5.62306 99.0738 -73.6754 GPRESSAVG: 577850 -18.0263 -5.70909 -3.16895 -19.9922 0.273382 117.393 -4.70043 105.138 -76.011 ENERGY: 577850 2928.0832 12461.3389 6535.2059 265.3896 -120636.6622 1368.9773 0.0000 0.0000 31818.7843 -65258.8830 309.8466 -65036.6560 -65040.0520 311.3014 -180.5295 -164.0140 458390.2639 -31.8321 -31.2546 PRESSURE: 577900 -41.7924 -231.107 95.7182 -231.107 319.306 -158.942 95.7182 -158.942 569.559 GPRESSURE: 577900 -10.5496 -169.354 -52.6054 -242.154 269.263 -97.0327 223.535 -40.1624 655.781 PRESSAVG: 577900 5.19223 -36.1066 -44.1823 -36.1066 49.674 56.9261 -44.1823 56.9261 2.44282 GPRESSAVG: 577900 8.13796 -41.2136 -49.9383 -24.4415 43.0129 57.0515 -40.4455 50.1196 11.0636 ENERGY: 577900 2907.8893 12238.7525 6554.0552 275.2852 -120651.9459 1401.5482 0.0000 0.0000 31861.5850 -65412.8305 310.2633 -65190.7759 -65195.3379 310.2058 282.3574 304.8318 458335.1230 19.1030 20.7381 PRESSURE: 577950 299.288 25.0928 -268.48 25.0928 -295.172 62.7517 -268.48 62.7517 591.815 GPRESSURE: 577950 191.12 113.694 -359.278 14.8361 -127.028 77.5252 -282.672 -92.2595 584.617 PRESSAVG: 577950 74.6311 51.1734 17.0833 51.1734 97.9795 -71.1288 17.0833 -71.1288 107.367 GPRESSAVG: 577950 67.6652 51.8367 30.1318 43.0837 109.279 -81.8298 8.50047 -67.2312 103.824 ENERGY: 577950 2924.1483 12467.0600 6525.3721 257.0188 -121032.9581 1534.5206 0.0000 0.0000 31790.7428 -65534.0956 309.5735 -65315.9121 -65307.2576 310.1547 198.6436 216.2361 458209.0762 93.3259 93.5893 WRITING COORDINATES TO DCD FILE AT STEP 578000 WRITING COORDINATES TO RESTART FILE AT STEP 578000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 578000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 578000 402.452 109.579 -241.761 109.579 -342.233 211.125 -241.761 211.125 -323.741 GPRESSURE: 578000 369.612 135.642 -335.956 77.7894 -244.163 102.129 -198.924 314.922 -317.241 PRESSAVG: 578000 79.1337 -54.0037 -41.9552 -54.0037 -59.4934 56.7365 -41.9552 56.7365 53.0663 GPRESSAVG: 578000 79.5438 -54.3105 -39.2749 -42.8821 -64.8509 70.8316 -40.8458 57.3326 52.8881 TIMING: 578000 CPU: 2142.37, 0.0280186/step Wall: 2142.37, 0.0280186/step, 1.35423 hours remaining, 81678 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: 578000 2937.6624 12341.5779 6502.7056 256.3447 -120768.2151 1251.1514 0.0000 0.0000 31931.3849 -65547.3882 310.9430 -65326.1092 -65328.1094 310.7323 -87.8406 -63.9307 459220.8069 24.2355 22.5270 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 578000 PRESSURE: 578050 -207.346 -1.67481 249.631 -1.67481 -225.97 235.912 249.631 235.912 -230.058 GPRESSURE: 578050 -216.747 -143.714 111.333 109.589 -291.714 245.704 146.915 314.884 -129.783 PRESSAVG: 578050 38.4889 -11.7252 15.1067 -11.7252 -2.03882 8.39399 15.1067 8.39399 61.2283 GPRESSAVG: 578050 39.0282 -8.48662 6.0045 -17.4814 -6.23552 6.22387 -3.21392 7.03557 61.9961 ENERGY: 578050 2933.8733 12399.6089 6511.2103 250.1832 -121088.7176 1494.6898 0.0000 0.0000 31827.2034 -65671.9487 309.9285 -65452.7052 -65444.0265 309.8272 -221.1247 -212.7479 460059.8304 32.5594 31.5962 PRESSURE: 578100 177.294 92.0221 -157.429 92.0221 165.878 -61.359 -157.429 -61.359 -589.634 GPRESSURE: 578100 172.664 142.685 -155.651 167.753 136.689 70.0153 -209.125 34.6743 -473.605 PRESSAVG: 578100 -100.778 -113.288 -37.7027 -113.288 -107.728 96.4321 -37.7027 96.4321 -2.64541 GPRESSAVG: 578100 -98.7785 -111.75 -30.9225 -98.9194 -108.949 98.6558 -26.5015 102.579 1.12054 ENERGY: 578100 2884.3203 12394.1646 6500.7390 249.3764 -121005.2830 1327.8160 0.0000 0.0000 31959.7376 -65689.1291 311.2191 -65465.4199 -65475.1714 310.2572 -82.1539 -54.7509 459056.6745 -70.3839 -68.8690 PRESSURE: 578150 103.551 -123.136 -147.558 -123.136 -425.079 18.5863 -147.558 18.5863 -681.54 GPRESSURE: 578150 270.37 -160.957 -128.461 -64.1912 -431.289 -46.7772 -231.863 35.3348 -775.266 PRESSAVG: 578150 95.7552 35.4446 -27.2297 35.4446 23.431 -61.1285 -27.2297 -61.1285 60.0006 GPRESSAVG: 578150 93.388 40.382 -21.1049 25.1312 32.7611 -63.8233 -22.7894 -64.6491 55.9934 ENERGY: 578150 2900.7535 12484.8764 6465.5435 265.0828 -121055.0050 1306.6691 0.0000 0.0000 31960.9392 -65671.1406 311.2308 -65446.8561 -65453.4722 310.2424 -334.3560 -312.0615 458175.8414 59.7289 60.7142 PRESSURE: 578200 -324.157 -175.488 -146.074 -175.488 43.2367 1.95665 -146.074 1.95665 265.164 GPRESSURE: 578200 -232.737 -243.825 -99.8671 -151.796 6.34727 15.5413 -340.445 -149.861 270.425 PRESSAVG: 578200 71.3745 -232.645 -30.5343 -232.645 -6.73693 40.9712 -30.5343 40.9712 42.0492 GPRESSAVG: 578200 71.4078 -231.699 -32.144 -234.688 -13.2286 37.1209 -38.5544 38.6377 44.0944 ENERGY: 578200 2884.9176 12476.9015 6518.6930 264.4479 -120751.6827 1170.7433 0.0000 0.0000 31786.5530 -65649.4265 309.5327 -65424.2282 -65435.2731 309.9844 -5.2521 14.6784 458658.1307 35.5623 34.0912 PRESSURE: 578250 -192.047 21.8459 -135.064 21.8459 -619.295 75.5185 -135.064 75.5185 -95.5066 GPRESSURE: 578250 -217.819 98.4402 -63.5965 -136.207 -510.34 120.613 -213.223 190.621 -111.986 PRESSAVG: 578250 70.228 52.1013 -54.9833 52.1013 90.5699 -19.7082 -54.9833 -19.7082 13.4025 GPRESSAVG: 578250 70.745 44.9536 -51.2007 50.7005 90.018 -21.8935 -45.6949 -21.9304 8.78391 ENERGY: 578250 2928.9977 12428.4537 6443.0027 270.0294 -120860.7650 1427.4024 0.0000 0.0000 31879.0417 -65483.8374 310.4333 -65261.7912 -65260.5851 309.3788 -302.2830 -280.0481 459316.7360 58.0668 56.5156 PRESSURE: 578300 -25.9846 27.8575 210.787 27.8575 125.775 -22.8139 210.787 -22.8139 157.812 GPRESSURE: 578300 10.7227 -103.138 244.387 64.0851 196.299 -59.613 132.625 114.622 82.8788 PRESSAVG: 578300 14.852 58.773 51.4025 58.773 -81.4928 89.4478 51.4025 89.4478 -26.2378 GPRESSAVG: 578300 16.1623 61.3516 48.9756 56.3368 -75.1838 88.6851 57.7659 93.7454 -29.7751 ENERGY: 578300 2845.5647 12392.5781 6511.3318 270.6257 -120948.2139 1356.4047 0.0000 0.0000 32032.9768 -65538.7321 311.9323 -65315.0872 -65319.9593 310.0251 85.8675 96.6336 459346.2425 -30.9595 -29.5989 PRESSURE: 578350 15.401 4.55744 -231.567 4.55744 -140.445 464.841 -231.567 464.841 177.075 GPRESSURE: 578350 70.721 -9.70172 -186.549 -107.859 -172.862 430.595 -203.661 336.477 181.93 PRESSAVG: 578350 -11.4724 -3.22753 -11.8208 -3.22753 -39.7081 -5.88967 -11.8208 -5.88967 55.4821 GPRESSAVG: 578350 -11.8365 -3.2791 -6.08385 -5.15859 -43.31 -3.50633 -18.577 -19.5813 55.047 ENERGY: 578350 2893.5656 12355.1410 6510.8673 278.4385 -121018.8203 1519.6470 0.0000 0.0000 31785.2885 -65675.8726 309.5204 -65451.1709 -65461.5409 309.3749 17.3435 26.5962 459537.4928 1.4339 -0.0332 LDB: TIME 2159.8 LOAD: AVG 2.56449 MAX 2.70103 PROXIES: TOTAL 426 MAXPE 7 MAXPATCH 8 None 0.654273 LDB: TIME 2159.8 LOAD: AVG 2.56449 MAX 2.61151 PROXIES: TOTAL 446 MAXPE 9 MAXPATCH 9 Refine 0.654273 PRESSURE: 578400 -32.3066 -200.43 161.487 -200.43 312.871 -67.4066 161.487 -67.4066 290.962 GPRESSURE: 578400 -114.887 -134.848 265.426 -245.336 367.648 -23.7454 73.3102 29.6947 392.497 PRESSAVG: 578400 -73.3533 -42.7504 -53.7684 -42.7504 -78.5983 42.1178 -53.7684 42.1178 -13.0875 GPRESSAVG: 578400 -69.4532 -51.9053 -60.3871 -44.9149 -86.7204 47.7468 -51.2708 40.0776 -5.61143 ENERGY: 578400 2902.6752 12514.4361 6531.9803 257.7684 -121013.7195 1494.2862 0.0000 0.0000 31797.2142 -65515.3589 309.6365 -65288.7964 -65305.3775 309.9458 190.5086 215.0859 458008.4541 -55.0130 -53.9284 PRESSURE: 578450 -269.786 -162.584 -51.0916 -162.584 189.446 -79.4593 -51.0916 -79.4593 -12.9328 GPRESSURE: 578450 -198.082 -187.026 -81.3882 78.6172 212.036 -222.025 26.5292 -78.4584 -47.4356 PRESSAVG: 578450 -8.61056 -5.52386 65.1351 -5.52386 91.834 -103.193 65.1351 -103.193 96.8483 GPRESSAVG: 578450 -15.7896 9.33405 66.0214 -4.24232 98.3195 -119.166 60.4823 -89.7183 95.2731 ENERGY: 578450 2888.3436 12526.7430 6534.9635 267.9011 -120885.7474 1341.4775 0.0000 0.0000 31949.4174 -65376.9013 311.1186 -65160.1883 -65136.4096 311.0809 -31.0910 -11.1607 458668.2029 60.0239 59.2677 PRESSURE: 578500 -62.8911 330.103 -11.1296 330.103 -208.691 125.372 -11.1296 125.372 199.83 GPRESSURE: 578500 -80.7846 376.768 -36.4918 271.785 -213.235 110.706 -58.1214 -8.80017 353.849 PRESSAVG: 578500 -34.1013 40.2822 5.85252 40.2822 -74.6338 3.1295 5.85252 3.1295 -95.74 GPRESSAVG: 578500 -27.6989 38.1043 3.55716 46.9458 -79.4194 14.8881 10.5199 -6.93569 -99.1455 TIMING: 578500 CPU: 2156.43, 0.0281153/step Wall: 2156.43, 0.0281153/step, 1.355 hours remaining, 81573 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: 578500 2974.6086 12610.0743 6493.5372 270.8865 -120885.6002 1544.8187 0.0000 0.0000 31644.4288 -65347.2461 308.1487 -65121.1520 -65130.6476 310.5363 -23.9175 19.9430 460221.2301 -68.1584 -68.7546 PRESSURE: 578550 -309.108 -74.2028 78.9991 -74.2028 -235.85 -148.474 78.9991 -148.474 -151.149 GPRESSURE: 578550 -365.299 -33.5612 96.7988 -105.542 -129.814 -148.912 -118.362 23.6593 -93.0578 PRESSAVG: 578550 66.2122 -5.89888 -76.0414 -5.89888 -4.85743 -7.49589 -76.0414 -7.49589 61.1917 GPRESSAVG: 578550 58.9616 -1.23651 -77.9682 -5.9877 -4.72334 -15.3067 -74.2185 -10.4336 69.1469 ENERGY: 578550 2917.9308 12494.3410 6456.6104 274.9834 -120927.3316 1469.0831 0.0000 0.0000 31950.8687 -65363.5141 311.1328 -65142.5880 -65134.3413 309.8830 -232.0356 -196.0572 460358.7650 40.8488 41.1284 PRESSURE: 578600 160.512 -264.15 -49.8856 -264.15 -7.17608 -216.693 -49.8856 -216.693 124.365 GPRESSURE: 578600 191.331 -244.365 60.0605 -125.156 71.4834 -209.187 -146.141 -85.9122 41.7138 PRESSAVG: 578600 22.0925 -1.81991 29.9051 -1.81991 -60.8138 -63.0402 29.9051 -63.0402 -69.9375 GPRESSAVG: 578600 27.8449 -0.0969504 28.8623 -0.0172463 -65.5212 -66.7892 20.2923 -51.4571 -76.3975 ENERGY: 578600 2896.6262 12542.6849 6536.5375 265.1302 -121182.2458 1756.3614 0.0000 0.0000 31902.7909 -65282.1148 310.6646 -65060.4472 -65055.3598 310.1393 92.5670 101.5094 459924.6852 -36.2196 -38.0246 PRESSURE: 578650 35.5329 152.175 -32.578 152.175 97.7765 -207.355 -32.578 -207.355 -137.301 GPRESSURE: 578650 124.219 84.1154 -97.4356 -53.1496 123.118 -128.092 -228.722 -182.696 -136.608 PRESSAVG: 578650 67.4859 40.4386 -152.368 40.4386 23.603 35.0189 -152.368 35.0189 -9.25973 GPRESSAVG: 578650 67.2075 42.6638 -142.259 29.3212 26.6583 28.6835 -150.14 35.7969 -7.97492 ENERGY: 578650 2936.3301 12362.6552 6549.1793 254.8614 -120868.6584 1420.5564 0.0000 0.0000 32002.9348 -65342.1412 311.6398 -65121.3061 -65110.5599 310.7407 -1.3306 36.9097 459834.2442 27.2764 28.6303 PRESSURE: 578700 -173.093 60.2723 -281.528 60.2723 -189.66 -164.846 -281.528 -164.846 -278.513 GPRESSURE: 578700 -231.586 119.031 -368.736 -8.21315 -85.9091 -120.606 -247.429 -190.325 -254.425 PRESSAVG: 578700 -80.6648 56.9239 5.76359 56.9239 -31.7372 -37.8129 5.76359 -37.8129 46.1017 GPRESSAVG: 578700 -69.2465 52.7349 -3.54763 66.1491 -34.5532 -30.7575 6.84715 -36.5661 36.3533 ENERGY: 578700 2877.6620 12436.4803 6589.1362 268.3374 -120872.3951 1390.7851 0.0000 0.0000 31896.0022 -65413.9918 310.5985 -65193.9115 -65180.1911 309.9273 -213.7553 -190.6401 459725.0366 -22.1001 -22.4821 PRESSURE: 578750 -122.989 40.9963 -135.45 40.9963 -467.737 -289.908 -135.45 -289.908 -35.2677 GPRESSURE: 578750 -138.749 44.25 6.95194 122.645 -351.56 -212.391 -72.7053 -316.503 -79.3391 PRESSAVG: 578750 70.5646 -10.9767 69.3325 -10.9767 0.625831 -49.5792 69.3325 -49.5792 17.6202 GPRESSAVG: 578750 63.2565 -11.5339 76.9884 -26.197 9.90849 -47.6931 68.4695 -65.8949 15.7625 ENERGY: 578750 2910.9611 12445.2949 6521.5189 273.9452 -120837.8882 1506.7222 0.0000 0.0000 31790.6258 -65388.8201 309.5724 -65161.6761 -65176.1642 310.9122 -208.6645 -189.8829 459811.6038 29.6035 29.6425 PRESSURE: 578800 177.777 -142.688 107.142 -142.688 323.317 -11.0756 107.142 -11.0756 -164.033 GPRESSURE: 578800 295.541 -149.203 82.4184 -112.128 199.066 183.939 -89.8248 -111.53 -115.896 PRESSAVG: 578800 -119.427 -30.5955 -60.9333 -30.5955 69.4387 -23.8159 -60.9333 -23.8159 16.4076 GPRESSAVG: 578800 -121.796 -19.4975 -61.6632 -18.4129 64.4914 -22.4536 -67.0916 -14.0244 17.0492 ENERGY: 578800 2803.9569 12414.6324 6546.3109 260.9022 -120689.9331 1422.5520 0.0000 0.0000 31845.4701 -65396.1087 310.1064 -65177.3966 -65162.3172 310.6022 112.3537 126.2370 460567.3945 -11.1936 -13.4183 PRESSURE: 578850 47.4989 -138.509 -334.072 -138.509 -250.266 146.232 -334.072 146.232 -395.128 GPRESSURE: 578850 -21.0973 -199.472 -362.908 -120.133 -201.883 106.517 -249.099 55.161 -288.107 PRESSAVG: 578850 42.7053 -26.8338 -8.51728 -26.8338 -9.52791 46.3355 -8.51728 46.3355 -106.264 GPRESSAVG: 578850 38.5887 -43.3743 -18.8089 -29.2572 -9.08637 45.0813 3.63909 38.3256 -101.807 ENERGY: 578850 2884.2267 12392.7231 6567.9315 263.0454 -121215.4350 1500.6029 0.0000 0.0000 31998.2684 -65608.6370 311.5943 -65392.5568 -65369.2340 310.1621 -199.2984 -170.3623 458988.2319 -24.3623 -24.1016 PRESSURE: 578900 222.017 120.925 272.604 120.925 375.629 -271.06 272.604 -271.06 -73.1038 GPRESSURE: 578900 245.857 48.5089 188.812 165.114 251.614 -264.005 207.62 -172.293 96.3342 PRESSAVG: 578900 -0.726021 -88.5104 18.6432 -88.5104 -8.43597 14.0177 18.6432 14.0177 21.9741 GPRESSAVG: 578900 -0.0908047 -85.9754 21.2495 -79.2807 0.750973 9.37216 12.3478 25.8578 15.9413 ENERGY: 578900 2868.7775 12522.7047 6572.9005 261.1811 -120934.7508 1523.4227 0.0000 0.0000 31462.5983 -65723.1661 306.3781 -65496.9047 -65512.9934 309.7296 174.8474 197.9349 458478.4042 4.2707 5.5338 PRESSURE: 578950 557.6 -192.069 -12.6221 -192.069 -109.624 -99.5498 -12.6221 -99.5498 216.551 GPRESSURE: 578950 615.293 -231.015 -2.42839 -154.481 -8.52475 -42.8439 -186.98 -51.169 138.753 PRESSAVG: 578950 19.8325 39.3922 -44.9613 39.3922 35.4765 36.0329 -44.9613 36.0329 31.8787 GPRESSAVG: 578950 20.6324 35.8546 -42.0165 39.6615 23.5822 50.7204 -44.3339 28.2326 41.8866 ENERGY: 578950 2854.8967 12329.2616 6580.0834 261.1958 -120987.0283 1410.7973 0.0000 0.0000 31825.2103 -65725.5832 309.9091 -65505.9790 -65499.3696 308.7833 221.5090 248.5070 457827.6128 29.0625 28.7004 WRITING COORDINATES TO DCD FILE AT STEP 579000 WRITING COORDINATES TO RESTART FILE AT STEP 579000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 579000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 579000 36.3803 355.424 89.5643 355.424 -70.7031 -34.7064 89.5643 -34.7064 268.584 GPRESSURE: 579000 19.2522 392.233 87.0611 453.313 0.758856 -99.7065 -27.9972 -63.9468 279.451 PRESSAVG: 579000 -0.21525 -89.9729 -48.3768 -89.9729 -48.6028 -23.359 -48.3768 -23.359 -53.4871 GPRESSAVG: 579000 -1.43745 -81.2389 -40.1582 -91.3627 -48.551 -34.291 -53.7566 -15.4857 -55.0831 TIMING: 579000 CPU: 2170.45, 0.0280381/step Wall: 2170.45, 0.0280381/step, 1.34738 hours remaining, 81677 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: 579000 2812.0652 12469.5087 6584.5314 257.5933 -121061.2120 1577.7616 0.0000 0.0000 31628.8413 -65730.9106 307.9969 -65510.8689 -65503.5106 309.3121 78.0869 99.8208 458057.6182 -34.1017 -35.0238 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 579000 PRESSURE: 579050 -104.037 -155.136 344.804 -155.136 373.472 -72.805 344.804 -72.805 -200.609 GPRESSURE: 579050 -56.8697 -123.654 203.266 -287.32 252.235 35.94 451.974 -69.2972 -91.3753 PRESSAVG: 579050 53.7934 68.8949 68.6269 68.8949 88.2964 -23.6185 68.6269 -23.6185 -53.1217 GPRESSAVG: 579050 53.1862 67.2486 46.7587 52.1504 85.4843 -17.0134 85.855 -22.3716 -51.6979 ENERGY: 579050 2924.2893 12378.4997 6564.6889 257.2071 -120995.1314 1278.0112 0.0000 0.0000 31905.2036 -65687.2316 310.6881 -65464.7040 -65466.9331 309.1390 22.9418 34.6634 458236.1687 29.6560 28.9909 PRESSURE: 579100 -199.56 -37.5364 27.6382 -37.5364 -502.261 40.7896 27.6382 40.7896 214.262 GPRESSURE: 579100 -231.369 2.41674 -21.8843 41.3826 -247.432 -169.211 -19.5141 -25.445 96.4375 PRESSAVG: 579100 26.3264 -83.3373 170.808 -83.3373 -84.6346 18.7493 170.808 18.7493 24.5207 GPRESSAVG: 579100 21.183 -86.8375 165.616 -59.9853 -83.3636 8.23942 167.29 17.1095 19.5625 ENERGY: 579100 2842.6075 12375.0051 6538.3988 269.5483 -120798.0359 1213.0740 0.0000 0.0000 31898.3152 -65661.0870 310.6210 -65441.9224 -65432.6357 310.2623 -162.5198 -127.4544 459010.0201 -11.2625 -14.2060 PRESSURE: 579150 -4.63261 71.7245 -210.018 71.7245 -164.007 165.15 -210.018 165.15 -562.518 GPRESSURE: 579150 -41.9039 -56.2132 -72.9778 111.132 -113.552 53.8514 -222.72 177.179 -447.911 PRESSAVG: 579150 -36.8913 43.8164 133.012 43.8164 4.65694 -123.349 133.012 -123.349 36.5438 GPRESSAVG: 579150 -41.5876 52.5513 147.016 31.4714 5.32605 -120.529 126.997 -121.204 36.4668 ENERGY: 579150 2835.6273 12377.9259 6558.7424 253.1774 -120701.2412 1184.5037 0.0000 0.0000 31880.9569 -65610.3075 310.4520 -65387.1339 -65394.7831 309.9745 -243.7193 -201.1222 458824.7450 1.4365 0.0684 PRESSURE: 579200 130.867 -37.1952 -136.368 -37.1952 421.664 24.0478 -136.368 24.0478 168.468 GPRESSURE: 579200 250.945 -33.5643 -149.654 -50.9416 318.955 126.815 -276.951 139.385 250.16 PRESSAVG: 579200 37.4654 29.1642 85.1098 29.1642 62.2498 -56.3719 85.1098 -56.3719 102.515 GPRESSAVG: 579200 42.26 33.8202 86.55 32.5647 51.7141 -58.4099 77.25 -55.2315 108.708 ENERGY: 579200 2918.1783 12360.1325 6500.3335 270.3526 -121007.9375 1537.3771 0.0000 0.0000 31737.2187 -65684.3448 309.0523 -65463.5834 -65460.6498 310.0155 240.3330 273.3534 457423.5089 67.4099 67.5608 PRESSURE: 579250 165.338 345.86 30.7894 345.86 -291.638 -92.8868 30.7894 -92.8868 -155.689 GPRESSURE: 579250 168.592 278.519 152.248 307.418 -278.071 38.5246 -88.692 -128.326 -153.765 PRESSAVG: 579250 -95.8801 141.771 3.07379 141.771 -25.952 79.7985 3.07379 79.7985 15.6024 GPRESSAVG: 579250 -94.7088 134.869 -6.97761 143.786 -25.7271 82.9734 19.8347 81.5388 8.37188 ENERGY: 579250 2942.3995 12459.0877 6522.8110 267.1951 -121108.0654 1449.5301 0.0000 0.0000 31634.6630 -65832.3791 308.0536 -65611.9793 -65606.3681 308.7339 -93.9963 -87.7482 457773.5554 -35.4099 -37.3547 PRESSURE: 579300 237.291 -8.75588 -30.356 -8.75588 254.923 228.526 -30.356 228.526 -70.5442 GPRESSURE: 579300 323.603 -45.487 -71.1411 -77.5501 269.275 293.809 -77.9178 93.0723 -65.9242 PRESSAVG: 579300 -3.55353 99.0218 -18.5727 99.0218 118.744 56.9452 -18.5727 56.9452 -8.24692 GPRESSAVG: 579300 -12.9337 100.396 -17.4504 104.009 126.184 59.2858 -27.306 40.5895 -8.63356 ENERGY: 579300 2813.8146 12520.8464 6498.5478 264.4779 -121350.2644 1549.7520 0.0000 0.0000 31875.9639 -65826.8620 310.4034 -65602.8048 -65614.7630 309.7313 140.5564 175.6512 457595.1701 35.6477 34.8721 PRESSURE: 579350 -187.022 -270.31 115.857 -270.31 262.372 2.49545 115.857 2.49545 -240.662 GPRESSURE: 579350 -156.145 -265.443 208.64 -186.341 306.589 30.9596 95.8064 40.0179 -277.954 PRESSAVG: 579350 -26.1059 -47.8157 31.5559 -47.8157 -21.8665 112.089 31.5559 112.089 -40.4436 GPRESSAVG: 579350 -26.4442 -44.0721 26.4487 -40.3392 -20.9143 114.149 25.87 120.586 -34.642 ENERGY: 579350 2950.7125 12333.8821 6584.3711 265.2068 -121097.8370 1403.7820 0.0000 0.0000 31754.8643 -65805.0181 309.2241 -65582.1773 -65587.8082 309.3700 -55.1039 -42.5033 458128.1489 -29.4720 -27.3335 PRESSURE: 579400 -45.6282 224.137 67.3734 224.137 540.051 -135.305 67.3734 -135.305 142.917 GPRESSURE: 579400 100.469 145.678 112.945 284.976 484.123 24.3574 102.549 -195.28 151.746 PRESSAVG: 579400 -8.96968 45.5175 -76.2584 45.5175 -20.131 -78.921 -76.2584 -78.921 44.5039 GPRESSAVG: 579400 -5.34384 39.8932 -72.4296 39.3424 -19.1083 -75.727 -72.0426 -78.7207 32.5907 ENERGY: 579400 2879.1716 12389.1504 6542.1255 263.1245 -121462.3985 1644.0178 0.0000 0.0000 31764.8184 -65979.9902 309.3210 -65758.7242 -65756.7098 308.5040 212.4466 245.4461 458549.7763 5.1344 2.7129 PRESSURE: 579450 -341.548 31.1524 5.72952 31.1524 -194.021 -132.713 5.72952 -132.713 -100.119 GPRESSURE: 579450 -281.718 -119.961 31.0296 130.874 -228.747 -62.2394 -8.28887 -52.0494 -89.6506 PRESSAVG: 579450 -32.2499 106.953 60.826 106.953 -33.8842 -1.79813 60.826 -1.79813 -2.40471 GPRESSAVG: 579450 -36.9586 104.551 49.7205 109.458 -31.4813 0.262369 70.7496 -1.42656 2.91904 ENERGY: 579450 2824.1092 12450.5434 6519.6905 274.5958 -121198.8577 1431.7309 0.0000 0.0000 31736.0916 -65962.0963 309.0413 -65742.1428 -65739.3415 308.3800 -211.8960 -200.0388 458935.6971 -22.8463 -21.8403 PRESSURE: 579500 -125.461 -45.0476 154.894 -45.0476 178.469 72.8484 154.894 72.8484 244.922 GPRESSURE: 579500 -134.645 9.81668 213.472 17.1452 164.039 196.611 79.1572 131.416 304.23 PRESSAVG: 579500 -90.0591 -48.1402 9.28088 -48.1402 -19.9159 -1.39376 9.28088 -1.39376 61.5314 GPRESSAVG: 579500 -86.3407 -45.5405 9.87059 -51.7579 -10.3357 -0.898376 3.53852 9.91557 49.12 TIMING: 579500 CPU: 2184.59, 0.028277/step Wall: 2184.59, 0.028277/step, 1.35494 hours remaining, 81557 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: 579500 2808.5224 12408.6862 6551.3899 259.1825 -120716.6118 1016.6599 0.0000 0.0000 31711.8114 -65960.3596 308.8049 -65747.5870 -65721.4635 308.1079 99.3100 111.2080 459109.4979 -16.1479 -15.8521 PRESSURE: 579550 30.3528 365.099 82.4504 365.099 -502.425 251.792 82.4504 251.792 -59.1953 GPRESSURE: 579550 -27.811 423.171 246.464 435.747 -447.272 210.425 118.058 256.154 32.4226 PRESSAVG: 579550 -22.5652 112.941 73.6347 112.941 -29.4121 90.0537 73.6347 90.0537 -40.5074 GPRESSAVG: 579550 -17.2583 109.896 80.1693 118.995 -39.0525 101.414 81.2899 88.1279 -35.4899 ENERGY: 579550 2937.9463 12396.8830 6518.5758 271.5331 -121132.9735 1430.9094 0.0000 0.0000 31682.8575 -65894.2683 308.5229 -65673.3064 -65679.6147 307.6835 -177.0890 -147.5536 458562.4016 -30.8282 -30.6002 PRESSURE: 579600 41.1493 -62.7583 276.407 -62.7583 222.45 112.503 276.407 112.503 240.467 GPRESSURE: 579600 -18.3094 -36.111 407.655 -52.3029 376.282 86.108 286.44 102.916 264.686 PRESSAVG: 579600 -15.3609 -23.3131 13.4614 -23.3131 -29.08 91.9708 13.4614 91.9708 -14.58 GPRESSAVG: 579600 -27.9857 -18.3472 17.8292 -15.5609 -21.7123 74.2028 9.77402 81.1469 -15.7819 ENERGY: 579600 2885.1964 12467.2138 6514.6558 273.7725 -121046.4176 1372.7888 0.0000 0.0000 31743.2984 -65789.4918 309.1115 -65569.6835 -65572.5209 308.7672 168.0221 207.5528 458822.7940 -19.6736 -21.8266 PRESSURE: 579650 -510.476 89.7074 1.13978 89.7074 159.834 19.9842 1.13978 19.9842 94.1099 GPRESSURE: 579650 -466.603 227.133 -48.8304 185.852 156.106 93.1246 -33.369 139.154 135.538 PRESSAVG: 579650 56.4534 108.921 13.8846 108.921 -26.0323 85.1642 13.8846 85.1642 -19.1227 GPRESSAVG: 579650 51.0659 98.3369 8.39505 112.922 -17.7615 88.4458 9.39153 86.9434 -14.3008 ENERGY: 579650 2905.5349 12499.4915 6535.5203 259.8379 -121068.0216 1458.2725 0.0000 0.0000 31587.1312 -65822.2332 307.5908 -65601.1085 -65607.9607 308.8478 -85.5105 -58.3194 459371.8441 3.7661 6.3346 PRESSURE: 579700 -397.955 -243.205 183.456 -243.205 -162.573 58.6591 183.456 58.6591 188.401 GPRESSURE: 579700 -426.24 -303.495 208.222 -131.309 -126.699 -82.467 123.343 232.024 246.807 PRESSAVG: 579700 -58.3003 -121.425 32.9982 -121.425 16.0425 -60.727 32.9982 -60.727 -6.267 GPRESSAVG: 579700 -54.6993 -115.654 25.4402 -120.744 6.86283 -66.1519 38.9226 -47.5626 0.637688 ENERGY: 579700 2897.2945 12227.3974 6535.6294 260.6740 -120663.2060 1143.7785 0.0000 0.0000 31749.3626 -65849.0697 309.1705 -65631.7825 -65622.2236 308.4871 -124.0421 -102.0440 459772.1136 -16.1749 -15.7329 PRESSURE: 579750 -361.079 -333.646 183.284 -333.646 117.829 -247.836 183.284 -247.836 299.719 GPRESSURE: 579750 -276.026 -223.706 156.091 -297.426 226.02 -277.953 1.74654 -211.266 232.013 PRESSAVG: 579750 -41.8414 -36.8762 107.877 -36.8762 15.9514 1.16387 107.877 1.16387 76.2767 GPRESSAVG: 579750 -46.3139 -42.9542 117.175 -39.9294 16.8085 3.42717 106.809 -6.43604 84.4131 ENERGY: 579750 2957.7517 12404.6466 6520.2998 240.6825 -121148.3211 1578.3643 0.0000 0.0000 31627.4486 -65819.1277 307.9834 -65601.0486 -65593.4328 308.4194 18.8229 60.6688 459347.0176 16.7956 18.3026 PRESSURE: 579800 -318.743 -97.9717 -232.689 -97.9717 -182.813 -155.693 -232.689 -155.693 -115.285 GPRESSURE: 579800 -302.094 -34.2802 -23.6013 -127.752 -242.381 -16.4253 -268.962 -131.332 -21.7148 PRESSAVG: 579800 -12.2248 -144.594 71.1813 -144.594 -10.7074 -56.0192 71.1813 -56.0192 -41.7634 GPRESSAVG: 579800 -13.4166 -147.09 84.4357 -132.718 -7.06573 -53.1708 68.9868 -47.5639 -45.9824 ENERGY: 579800 2841.5624 12423.4643 6555.6969 257.0168 -120805.3322 1263.2219 0.0000 0.0000 31678.2264 -65786.1435 308.4778 -65565.3299 -65564.8241 309.2321 -205.6137 -188.7297 460032.4870 -21.5652 -22.1549 PRESSURE: 579850 265.238 175.173 257.28 175.173 115.444 4.74497 257.28 4.74497 213.277 GPRESSURE: 579850 315.027 -31.8914 330.719 261.92 208.248 -110.627 132.833 243.554 139.574 PRESSAVG: 579850 -59.7383 47.7092 -55.2021 47.7092 -70.703 43.3969 -55.2021 43.3969 -56.2496 GPRESSAVG: 579850 -51.9924 38.0312 -60.5218 39.8317 -78.5642 52.2557 -46.3255 32.611 -54.5511 ENERGY: 579850 2846.9572 12526.5902 6508.5104 289.0649 -120994.0959 1275.9727 0.0000 0.0000 31801.0745 -65745.9259 309.6741 -65527.2626 -65517.9032 308.8681 197.9864 220.9493 458774.0420 -62.2303 -61.7026 PRESSURE: 579900 -186.755 115.915 346.804 115.915 -417.511 -309.123 346.804 -309.123 107.369 GPRESSURE: 579900 -144.696 34.4396 270.87 93.9976 -308.558 -207.798 360.584 -260.409 53.7014 PRESSAVG: 579900 -65.8943 -20.2111 46.4163 -20.2111 82.5345 70.4779 46.4163 70.4779 -54.3636 GPRESSAVG: 579900 -69.8326 -9.983 40.0458 -20.0027 84.5343 71.8364 36.2389 62.9035 -53.8941 ENERGY: 579900 2967.4530 12522.2706 6541.0248 249.5016 -121099.9839 1487.9570 0.0000 0.0000 31730.2241 -65601.5528 308.9842 -65380.2009 -65381.5514 309.8069 -165.6322 -133.1844 459233.1816 -12.5745 -13.0641 PRESSURE: 579950 -301.599 99.4086 -73.7294 99.4086 223.754 -80.1901 -73.7294 -80.1901 -699.863 GPRESSURE: 579950 -349.791 139.834 -45.6813 108.659 219.038 -42.1764 115.774 -131.442 -634.771 PRESSAVG: 579950 14.1242 -64.203 -43.5975 -64.203 105.64 -21.0055 -43.5975 -21.0055 -40.0068 GPRESSAVG: 579950 14.0747 -63.4326 -43.4525 -59.1928 103.989 -22.6727 -24.6548 -17.2199 -44.6414 ENERGY: 579950 2951.3491 12348.3601 6530.7487 275.4886 -121006.0954 1408.7356 0.0000 0.0000 31875.6312 -65615.7821 310.4001 -65394.6344 -65389.9645 309.5382 -259.2361 -255.1744 460194.2853 26.5857 24.4740 WRITING COORDINATES TO DCD FILE AT STEP 580000 WRITING COORDINATES TO RESTART FILE AT STEP 580000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 580000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 580000 -56.5516 111.956 161.316 111.956 279.205 75.7449 161.316 75.7449 -580.397 GPRESSURE: 580000 -43.5974 -28.2892 70.8459 226.644 322.612 35.0519 55.2413 -1.64336 -545.743 PRESSAVG: 580000 -116.104 -44.02 136.505 -44.02 29.4433 33.4525 136.505 33.4525 6.28694 GPRESSAVG: 580000 -120.882 -49.8947 142.4 -39.2812 39.0478 32.4668 122.926 34.4436 8.27677 TIMING: 580000 CPU: 2198.69, 0.0282122/step Wall: 2198.69, 0.0282122/step, 1.34792 hours remaining, 81674 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: 580000 2905.8360 12478.0503 6572.8616 257.3715 -120900.1959 1309.6414 0.0000 0.0000 31763.5847 -65612.8505 309.3090 -65391.7457 -65392.9139 309.2401 -119.2478 -88.9092 459410.4914 -26.7913 -24.5191 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 580000 PRESSURE: 580050 125.046 18.6584 132.518 18.6584 -261.129 -137.3 132.518 -137.3 -95.1052 GPRESSURE: 580050 68.7788 140.507 114.854 -51.8042 -107.378 -55.5786 94.4442 -255.648 -135.476 PRESSAVG: 580050 46.8116 125.267 109.756 125.267 68.4158 -43.2358 109.756 -43.2358 -63.6094 GPRESSAVG: 580050 46.8306 137.288 105.899 120.803 67.3067 -29.9133 105.062 -57.4381 -63.1387 ENERGY: 580050 2893.5508 12518.6912 6553.3316 268.1685 -121248.5407 1634.0311 0.0000 0.0000 31899.0950 -65481.6724 310.6286 -65261.9023 -65261.1211 310.0035 -77.0628 -58.0249 458353.0819 17.2060 16.9995 PRESSURE: 580100 -177.387 -46.5265 -140.885 -46.5265 -216.389 242.279 -140.885 242.279 -426.091 GPRESSURE: 580100 -161.867 -151.327 51.7577 65.4715 -248.206 211.278 14.6449 120.266 -367.097 PRESSAVG: 580100 -87.1914 -88.3884 26.8673 -88.3884 43.2482 47.2876 26.8673 47.2876 -30.5542 GPRESSAVG: 580100 -77.4205 -94.9099 34.864 -94.9347 36.3518 46.082 34.0863 45.9437 -34.1684 ENERGY: 580100 2905.9304 12319.0868 6571.9220 265.2218 -120734.2844 1298.3795 0.0000 0.0000 31860.4088 -65513.3351 310.2519 -65290.0201 -65302.3143 310.2464 -273.2893 -259.0568 459274.1764 -24.8325 -25.0790 PRESSURE: 580150 -102.499 -48.7471 -136.89 -48.7471 -600.922 -46.5061 -136.89 -46.5061 -270.642 GPRESSURE: 580150 -2.82986 -90.7253 -169.87 3.14205 -709.371 62.5289 -44.3918 77.5394 -142.979 PRESSAVG: 580150 44.3655 66.5518 13.9439 66.5518 25.635 -27.5631 13.9439 -27.5631 -112.519 GPRESSAVG: 580150 40.8957 72.9799 12.2037 81.142 29.7189 -23.873 9.3058 -21.0493 -114.141 ENERGY: 580150 2863.0798 12481.0866 6640.2945 251.4767 -120923.6728 1341.0843 0.0000 0.0000 31748.6657 -65597.9853 309.1638 -65377.3474 -65376.0819 310.0248 -324.6878 -285.0599 458672.9226 -14.1728 -14.5088 PRESSURE: 580200 542.46 263.483 13.9492 263.483 -299.98 -265.843 13.9492 -265.843 -344.482 GPRESSURE: 580200 497.246 277.278 14.6742 169.954 -202.396 -123.393 141.646 -319.585 -304.733 PRESSAVG: 580200 0.768436 -21.5993 92.5787 -21.5993 37.4795 -11.1545 92.5787 -11.1545 -11.9907 GPRESSAVG: 580200 4.99268 -22.4965 87.1384 -28.6119 36.3453 -1.57241 98.0752 -18.364 -10.4219 ENERGY: 580200 2881.7189 12357.0106 6634.9109 281.3186 -120833.2200 1316.6907 0.0000 0.0000 31769.4136 -65592.1568 309.3658 -65377.7428 -65354.8590 308.8363 -34.0007 -3.2944 459002.7509 8.7524 10.3054 PRESSURE: 580250 -239.639 77.1327 -206.367 77.1327 -197.587 300.029 -206.367 300.029 -683.778 GPRESSURE: 580250 -219.718 21.6222 -174.335 266.292 -244.128 127.269 -192.556 417.639 -626.071 PRESSAVG: 580250 -7.84349 -50.4543 44.0511 -50.4543 -16.3425 84.774 44.0511 84.774 -56.486 GPRESSAVG: 580250 -7.11578 -51.2819 39.0108 -40.4636 -18.0732 66.12 55.8526 88.5686 -49.798 ENERGY: 580250 2872.3770 12451.5363 6596.5584 263.3274 -120634.4440 1186.3940 0.0000 0.0000 31731.0097 -65533.2413 308.9918 -65314.2780 -65311.1147 309.1585 -373.6683 -363.3054 459829.8606 -26.8907 -24.9957 PRESSURE: 580300 13.1065 -215.753 -28.8297 -215.753 -85.8716 -96.4083 -28.8297 -96.4083 450.933 GPRESSURE: 580300 73.845 -82.8385 4.32575 -338.166 -96.6738 -155.56 -12.5307 60.82 489.046 PRESSAVG: 580300 7.02362 98.8047 -66.6842 98.8047 -119.164 71.3046 -66.6842 71.3046 42.9126 GPRESSAVG: 580300 8.18536 103.665 -59.9908 92.8038 -117.593 74.946 -79.0307 77.9707 39.7687 ENERGY: 580300 2932.4987 12496.5191 6624.7865 255.5981 -121137.6088 1756.3222 0.0000 0.0000 31514.3779 -65557.5063 306.8823 -65331.8751 -65353.5836 309.0943 126.0559 155.4058 457870.1047 -23.0761 -23.2129 PRESSURE: 580350 -465.448 99.1533 54.0252 99.1533 217.02 283.088 54.0252 283.088 97.255 GPRESSURE: 580350 -317.9 92.9466 41.1494 160.384 90.2984 166.459 37.1424 107.297 125.429 PRESSAVG: 580350 -70.3048 70.5009 32.4641 70.5009 83.4211 -18.2368 32.4641 -18.2368 56.3041 GPRESSAVG: 580350 -73.0676 68.9532 33.579 73.1536 83.0149 -20.7339 40.9113 -23.8887 54.2353 ENERGY: 580350 2841.6028 12360.7434 6641.8912 271.6399 -120762.6946 1134.7958 0.0000 0.0000 31895.5110 -65616.5105 310.5937 -65396.4874 -65393.4430 310.0959 -50.3910 -34.0576 457720.5321 23.1401 21.3942 PRESSURE: 580400 92.013 -179.78 49.67 -179.78 131.669 -121.912 49.67 -121.912 -90.8844 GPRESSURE: 580400 47.6707 -0.0115028 30.9388 -124.287 196.137 -169.932 -6.66915 -13.6144 -42.2564 PRESSAVG: 580400 10.8108 23.6777 52.5343 23.6777 46.5236 118.897 52.5343 118.897 -8.59503 GPRESSAVG: 580400 17.5376 30.3034 53.9769 19.4491 40.1067 118.391 36.8326 115.94 -5.72236 ENERGY: 580400 2818.0337 12358.2761 6572.7047 262.2076 -120949.1326 1334.1046 0.0000 0.0000 31940.3132 -65663.4926 311.0300 -65443.8714 -65442.6502 310.0358 44.2658 67.1836 457100.2477 16.2465 17.3073 PRESSURE: 580450 387.143 161.238 27.0886 161.238 -189.96 76.2583 27.0886 76.2583 191.551 GPRESSURE: 580450 261.904 147.959 27.1479 148.153 -75.9281 -58.714 2.07341 122.084 214.709 PRESSAVG: 580450 28.0612 76.8809 -45.9431 76.8809 -18.6421 15.3786 -45.9431 15.3786 -31.3403 GPRESSAVG: 580450 16.7367 76.6425 -49.0066 79.8485 -5.85068 14.9243 -34.6972 13.348 -29.2435 ENERGY: 580450 2932.6190 12310.8821 6532.7389 280.7210 -120859.3714 1358.4639 0.0000 0.0000 31920.5663 -65523.3801 310.8377 -65303.6858 -65300.4980 309.9222 129.5778 133.5618 458739.9537 -7.3070 -6.1192 PRESSURE: 580500 -255.701 -302.328 332.102 -302.328 95.2999 -131.063 332.102 -131.063 308.298 GPRESSURE: 580500 -66.7455 -311.713 370.161 -444.338 14.0449 -116.919 228.158 -44.4634 327.342 PRESSAVG: 580500 19.2077 -8.16892 32.946 -8.16892 9.48864 45.3681 32.946 45.3681 66.9726 GPRESSAVG: 580500 24.1523 -10.3043 29.9431 -5.30189 0.519492 48.2241 27.0499 33.5001 66.6112 TIMING: 580500 CPU: 2212.75, 0.0281246/step Wall: 2212.75, 0.0281246/step, 1.33982 hours remaining, 81578 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: 580500 2874.9338 12533.5696 6597.4404 271.4064 -120768.8515 1266.7910 0.0000 0.0000 31751.1265 -65473.5838 309.1877 -65252.0752 -65257.3832 309.8231 49.2988 91.5473 458929.5810 31.8896 30.4277 PRESSURE: 580550 189.403 -130.992 -10.2071 -130.992 -405.367 16.3302 -10.2071 16.3302 -658.284 GPRESSURE: 580550 149.253 -197.122 -1.00254 -52.8218 -255.985 40.023 -27.8417 46.9026 -653.281 PRESSAVG: 580550 -60.2886 -8.14917 121.228 -8.14917 64.1939 -1.38895 121.228 -1.38895 -59.3721 GPRESSAVG: 580550 -57.4684 -18.7189 122.776 -9.84695 71.6084 -8.38587 125.526 5.61974 -67.2428 ENERGY: 580550 2886.2242 12434.6517 6602.7105 260.0753 -120957.8323 1233.5855 0.0000 0.0000 31956.8941 -65583.6909 311.1915 -65362.1681 -65364.9728 309.8488 -291.4162 -253.3378 458271.7890 -18.4889 -17.7009 PRESSURE: 580600 512.116 180.203 -237.141 180.203 6.63763 -285.689 -237.141 -285.689 281.052 GPRESSURE: 580600 444.929 174.923 -157.74 46.6398 101.871 -265.5 -340.178 -261.034 297.16 PRESSAVG: 580600 23.6236 36.7746 -21.22 36.7746 -142.707 95.0318 -21.22 95.0318 13.27 GPRESSAVG: 580600 25.5254 47.9967 -12.0716 36.9454 -148.878 89.6693 -24.4655 98.7205 12.9845 ENERGY: 580600 2923.5198 12466.5407 6561.2978 277.2217 -121099.8619 1372.9853 0.0000 0.0000 31885.8966 -65612.4000 310.5001 -65391.0771 -65390.1554 310.0225 266.6018 281.3202 458162.8195 -35.2712 -36.7893 PRESSURE: 580650 -232.149 -92.3329 80.7654 -92.3329 296.279 -124.674 80.7654 -124.674 62.9796 GPRESSURE: 580650 -124.527 -95.6113 46.0879 -149.748 206.235 -204.079 34.5527 -67.5648 113.441 PRESSAVG: 580650 81.6272 -14.6301 -65.582 -14.6301 152.79 25.3577 -65.582 25.3577 -8.42388 GPRESSAVG: 580650 83.4951 -24.9761 -75.5785 -12.729 150.302 32.3342 -59.3545 30.4257 -3.05779 ENERGY: 580650 2832.4328 12466.8219 6518.0135 260.0964 -120807.6483 1441.0837 0.0000 0.0000 31640.5599 -65648.6401 308.1110 -65426.5434 -65426.7753 309.6243 42.3698 65.0498 458131.8265 75.3312 76.9132 PRESSURE: 580700 141.225 37.27 -147.973 37.27 -163.031 218.898 -147.973 218.898 -142.459 GPRESSURE: 580700 201.571 154.229 -92.9812 70.9134 -129.49 190.802 -108.803 248.044 -190.411 PRESSAVG: 580700 8.86834 1.87006 -20.1869 1.87006 -74.8265 -101.115 -20.1869 -101.115 -61.419 GPRESSAVG: 580700 8.04279 9.91641 -15.7145 4.41829 -70.9432 -100.338 -13.9541 -103.661 -60.3259 ENERGY: 580700 2858.4587 12390.3265 6591.1417 258.5033 -120920.2634 1292.8726 0.0000 0.0000 31903.3359 -65625.6247 310.6699 -65403.0985 -65408.3461 309.7780 -54.7548 -39.4431 459144.3362 -42.4591 -41.0754 PRESSURE: 580750 351.427 118.849 200.58 118.849 162.704 442.133 200.58 442.133 -171.385 GPRESSURE: 580750 365.17 -9.1712 202.356 -45.9526 163.245 493.906 112.776 460.103 -161.134 PRESSAVG: 580750 95.3111 50.0412 46.4542 50.0412 85.317 -58.1944 46.4542 -58.1944 117.878 GPRESSAVG: 580750 88.7488 59.2251 34.681 35.3806 87.2406 -41.4947 41.9243 -66.2402 119.951 ENERGY: 580750 2876.4971 12559.7629 6520.2887 278.6427 -121230.3296 1475.3270 0.0000 0.0000 31753.3430 -65766.4683 309.2093 -65545.1318 -65542.6729 309.8282 114.2486 122.4274 458175.5424 99.5022 98.6467 PRESSURE: 580800 -74.0858 47.7919 -246.805 47.7919 31.324 386.565 -246.805 386.565 221.278 GPRESSURE: 580800 -82.2019 17.9667 -157.991 28.4523 44.6562 352.172 -78.7011 271.96 263.487 PRESSAVG: 580800 62.9519 8.43787 -98.4154 8.43787 -88.2731 -42.1923 -98.4154 -42.1923 -79.9155 GPRESSAVG: 580800 59.4331 0.0903195 -99.7953 4.86148 -93.6052 -53.0859 -93.4914 -41.4695 -77.488 ENERGY: 580800 2874.2997 12377.0366 6557.0108 240.5136 -120634.9029 1183.7750 0.0000 0.0000 31638.5559 -65763.7114 308.0915 -65544.4162 -65538.1642 309.0490 59.5054 75.3136 459449.0222 -35.0789 -37.2200 PRESSURE: 580850 -282.634 36.9073 13.8805 36.9073 -424.327 -50.2094 13.8805 -50.2094 -120.161 GPRESSURE: 580850 -193.35 130.419 14.1026 104.681 -369.723 -99.2838 97.6746 -114.874 -220.875 PRESSAVG: 580850 -26.9666 68.1574 -107.586 68.1574 -48.0861 -148.273 -107.586 -148.273 -86.2519 GPRESSAVG: 580850 -22.8749 72.8229 -103.292 75.9837 -48.3341 -153.078 -94.607 -138.844 -88.6596 ENERGY: 580850 2931.1507 12402.3908 6525.1430 244.0834 -120906.0407 1193.5936 0.0000 0.0000 31691.5314 -65918.1477 308.6074 -65701.4248 -65685.2965 306.7929 -275.7072 -261.3157 458293.8989 -53.7682 -53.2895 PRESSURE: 580900 -106.434 -218.239 92.1563 -218.239 -196.346 -106.55 92.1563 -106.55 -10.9029 GPRESSURE: 580900 -131.098 -169.515 -65.5579 -203.813 -162.198 -62.4653 -50.7764 -50.9671 21.9652 PRESSAVG: 580900 -75.7983 -49.8658 0.294053 -49.8658 15.1665 -162.348 0.294053 -162.348 22.6607 GPRESSAVG: 580900 -70.9662 -62.3885 2.13287 -47.3554 6.66205 -160.18 -8.24074 -165.033 24.4303 ENERGY: 580900 2830.5437 12269.1965 6552.5943 274.4284 -120981.5034 1397.9749 0.0000 0.0000 31730.2894 -65926.4763 308.9848 -65708.2217 -65699.1816 308.5385 -104.5609 -90.4438 458264.1753 -12.6570 -13.2913 PRESSURE: 580950 -49.9728 77.9332 -269.508 77.9332 148.561 237.297 -269.508 237.297 328.265 GPRESSURE: 580950 49.7589 94.5716 -249.801 -17.7564 89.2537 10.35 -323.485 83.6866 351.512 PRESSAVG: 580950 -7.30487 2.08998 -9.2765 2.08998 -70.3899 -3.35307 -9.2765 -3.35307 -58.8746 GPRESSAVG: 580950 -3.56147 -12.1901 -4.73162 12.1613 -65.5659 -13.7182 -18.2496 -14.9238 -64.176 ENERGY: 580950 2853.6784 12379.5142 6522.0249 262.1642 -121119.2072 1431.1766 0.0000 0.0000 31680.2892 -65990.3597 308.4979 -65767.4088 -65777.6415 308.0630 142.2843 163.5081 457747.7058 -45.5231 -44.4344 PRESSURE: 581000 -168.603 -13.5669 -74.2064 -13.5669 250.504 -283.539 -74.2064 -283.539 411.684 GPRESSURE: 581000 -123.688 -102.301 -63.5986 -67.1735 188.415 -67.6196 102.064 -347.582 492.231 PRESSAVG: 581000 58.2134 32.0777 -53.8234 32.0777 -36.4748 -25.6236 -53.8234 -25.6236 -20.3415 GPRESSAVG: 581000 57.8114 42.747 -50.7574 19.8715 -41.3709 -21.6735 -46.3272 -30.9473 -18.866 TIMING: 581000 CPU: 2226.81, 0.028112/step Wall: 2226.81, 0.028112/step, 1.33532 hours remaining, 81711 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: 581000 2954.6455 12507.7444 6522.8029 266.2186 -121403.8866 1582.6737 0.0000 0.0000 31634.6408 -65935.1606 308.0534 -65712.0068 -65725.7153 309.1032 164.5286 185.6528 456788.1974 0.4657 -0.8085 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 581000 WRITING COORDINATES TO DCD FILE AT STEP 581000 WRITING COORDINATES TO RESTART FILE AT STEP 581000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 581000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 581050 -112.799 -124.74 -270.756 -124.74 99.6226 -414.015 -270.756 -414.015 -241.059 GPRESSURE: 581050 -63.2532 -198.144 -272.901 -65.7403 100.564 -395.712 -411.512 -349.704 -198.227 PRESSAVG: 581050 26.3713 -54.908 -119.477 -54.908 32.2823 -64.6872 -119.477 -64.6872 -8.53242 GPRESSAVG: 581050 24.2674 -49.4749 -126.71 -48.1264 40.4137 -54.1514 -117.341 -59.6267 -7.41752 ENERGY: 581050 2895.1811 12309.7411 6514.7789 267.0840 -121168.0913 1507.4148 0.0000 0.0000 31603.1240 -66070.7674 307.7465 -65853.0641 -65846.4052 309.0906 -84.7449 -53.6387 457803.2320 16.7070 19.0878 PRESSURE: 581100 131.551 128.955 285.238 128.955 31.3492 -1.76555 285.238 -1.76555 -173.535 GPRESSURE: 581100 163.055 123.205 133.316 -22.8068 72.9092 -115.142 325.772 53.091 -202.66 PRESSAVG: 581100 73.1961 -1.97956 -10.2745 -1.97956 -33.1751 -131.544 -10.2745 -131.544 -0.703479 GPRESSAVG: 581100 75.1674 -5.86047 -21.0218 -2.48112 -34.5191 -139.917 -3.37529 -123.056 -3.4347 ENERGY: 581100 2828.5366 12353.2160 6462.1058 259.6364 -120970.6893 1330.8238 0.0000 0.0000 31682.9197 -66053.4510 308.5235 -65836.3566 -65827.0958 308.5439 -3.5448 11.1013 458149.1953 13.1058 12.4045 PRESSURE: 581150 470.421 -273.834 41.1727 -273.834 -364.929 -97.3165 41.1727 -97.3165 137.426 GPRESSURE: 581150 388.874 -302.859 45.5959 -215.952 -240.964 -83.2408 133.256 -116.819 149.505 PRESSAVG: 581150 -68.2927 64.5736 -53.9394 64.5736 -30.5702 43.2548 -53.9394 43.2548 -119.601 GPRESSAVG: 581150 -74.6923 69.4131 -39.8029 56.0075 -34.9709 42.155 -55.6959 36.4917 -113.672 ENERGY: 581150 2845.0572 12248.2452 6567.1766 265.3266 -120933.3123 1299.2989 0.0000 0.0000 31681.5845 -66026.6233 308.5105 -65810.8253 -65801.5404 307.4672 80.9729 99.1386 457768.5398 -72.8214 -74.4452 PRESSURE: 581200 -130.714 -138.086 241.363 -138.086 -92.3198 184.566 241.363 184.566 76.5774 GPRESSURE: 581200 -90.4086 -91.3733 224.722 -154.618 19.758 68.4577 -83.3514 179.036 52.6382 PRESSAVG: 581200 -27.8292 -63.6135 106.318 -63.6135 2.23583 -8.97844 106.318 -8.97844 54.0552 GPRESSAVG: 581200 -25.5722 -66.178 99.6208 -51.0492 11.0946 -0.99542 104.677 -13.8978 48.4894 ENERGY: 581200 2909.3988 12343.9516 6512.8229 260.4710 -120765.1295 1241.8689 0.0000 0.0000 31569.1208 -65927.4956 307.4154 -65710.8000 -65707.8425 308.2796 -48.8187 -6.0041 457301.0019 9.4873 11.3372 PRESSURE: 581250 98.6193 58.8174 2.47307 58.8174 556.581 -157.087 2.47307 -157.087 -209.47 GPRESSURE: 581250 140.951 4.69926 -84.7403 63.7239 418.812 -95.3109 33.9147 -9.71625 4.78108 PRESSAVG: 581250 -39.0472 76.6635 -145.835 76.6635 -22.9681 -18.3278 -145.835 -18.3278 63.699 GPRESSAVG: 581250 -38.7561 70.7527 -150.389 69.5288 -29.3721 -26.5205 -148.259 -17.1079 74.7725 ENERGY: 581250 2882.4935 12428.1160 6532.0140 279.2916 -120992.4430 1357.5968 0.0000 0.0000 31570.5700 -65942.3610 307.4295 -65722.9221 -65728.4383 308.4490 148.5767 188.1814 457004.4958 0.5612 2.2148 PRESSURE: 581300 -12.2503 -111.337 100.964 -111.337 -517.621 -56.394 100.964 -56.394 -51.4297 GPRESSURE: 581300 18.1877 49.5299 122.989 -149.803 -441.272 61.5306 -55.4262 -146.296 -51.7857 PRESSAVG: 581300 49.8101 -119.447 -58.6812 -119.447 35.9057 -59.8988 -58.6812 -59.8988 29.4298 GPRESSAVG: 581300 49.3799 -96.0186 -48.8207 -130.508 36.2327 -50.3138 -67.6667 -52.021 28.361 ENERGY: 581300 2834.1105 12417.8779 6540.1566 263.5362 -121084.3306 1310.2594 0.0000 0.0000 31761.7285 -65956.6616 309.2910 -65736.4170 -65741.8373 309.8126 -193.7671 -158.2899 458086.1307 38.3818 37.9912 PRESSURE: 581350 -298.374 -159.21 -50.9173 -159.21 15.3651 -475.668 -50.9173 -475.668 -236.957 GPRESSURE: 581350 -268.134 -167.12 -172.204 -75.6269 13.9423 -514.743 45.4765 -284.511 -236.447 PRESSAVG: 581350 -48.9788 -50.9038 -3.20479 -50.9038 -38.3989 -82.2158 -3.20479 -82.2158 39.2173 GPRESSAVG: 581350 -45.7662 -61.223 -0.0440565 -46.8295 -40.7479 -93.0841 5.82615 -79.8716 30.3902 ENERGY: 581350 2874.3888 12405.0365 6497.7231 265.9015 -120989.6891 1391.2071 0.0000 0.0000 31702.6486 -65852.7835 308.7156 -65633.9310 -65632.8473 308.5506 -173.3220 -163.5460 458093.1374 -16.0535 -18.7080 PRESSURE: 581400 95.917 41.6983 -104.668 41.6983 -125.987 -245.368 -104.668 -245.368 -15.7267 GPRESSURE: 581400 54.2893 45.8875 -133.406 -173.857 -73.5556 -194.742 -29.8168 -250.941 71.4041 PRESSAVG: 581400 -8.75343 -84.2081 -60.3322 -84.2081 -7.89887 -34.7614 -60.3322 -34.7614 126.945 GPRESSAVG: 581400 -12.3272 -89.8863 -51.6503 -81.635 3.56531 -32.8234 -68.3441 -39.344 122.344 ENERGY: 581400 2854.8911 12461.3291 6542.6550 240.7436 -121151.6527 1378.6366 0.0000 0.0000 31759.9919 -65913.4053 309.2740 -65694.5521 -65691.9511 308.7052 -15.2655 17.3793 458145.9701 36.7643 37.8605 PRESSURE: 581450 150.613 -68.5196 -82.1622 -68.5196 341.213 166.964 -82.1622 166.964 515.789 GPRESSURE: 581450 126.068 0.394722 -121.198 -1.78127 480.078 232.002 -123.749 92.3846 479.328 PRESSAVG: 581450 -46.2946 -186.011 76.2401 -186.011 86.4671 -18.254 76.2401 -18.254 -33.8322 GPRESSAVG: 581450 -42.8153 -188.212 63.2697 -181.284 79.3605 -16.8926 87.7362 -27.0135 -28.8818 ENERGY: 581450 2809.2362 12407.3972 6537.3255 262.3988 -121030.8006 1482.7493 0.0000 0.0000 31752.3371 -65779.3566 309.1995 -65563.7979 -65546.7079 308.4299 335.8715 361.8246 458072.1002 2.1134 2.5545 PRESSURE: 581500 -480.626 -368.779 97.6956 -368.779 -476.427 44.0511 97.6956 44.0511 333.734 GPRESSURE: 581500 -472.111 -395.764 144.387 -308.697 -555.775 75.2455 70.6897 34.8699 503.283 PRESSAVG: 581500 133.681 -103.047 32.8661 -103.047 -31.0177 -26.8254 32.8661 -26.8254 33.9753 GPRESSAVG: 581500 124.518 -86.2739 40.3185 -105.888 -29.1032 -21.5838 30.7342 -21.545 39.4976 TIMING: 581500 CPU: 2240.93, 0.028245/step Wall: 2240.93, 0.028245/step, 1.33772 hours remaining, 81537 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: 581500 2895.9468 12410.0970 6562.4529 268.6449 -121054.0096 1315.6551 0.0000 0.0000 31753.8870 -65847.3259 309.2146 -65628.6057 -65618.9346 308.5949 -207.7732 -174.8676 457973.0653 45.5460 44.9707 PRESSURE: 581550 -87.0388 339.982 -167.082 339.982 228.282 145.595 -167.082 145.595 190.768 GPRESSURE: 581550 2.96375 260.986 -351.335 267.264 181.833 60.2066 -129.909 -73.3149 233.338 PRESSAVG: 581550 -11.2186 7.98203 90.148 7.98203 82.7754 77.8302 90.148 77.8302 75.8666 GPRESSAVG: 581550 -4.45549 -1.75194 85.549 1.91778 72.5628 75.0475 90.2828 66.223 76.6757 ENERGY: 581550 2900.9887 12526.2354 6483.9040 256.5210 -121153.9959 1391.6656 0.0000 0.0000 31718.5869 -65876.0942 308.8709 -65654.6013 -65656.7072 308.7573 110.6705 139.3781 458068.0308 49.1411 48.2610 PRESSURE: 581600 -144.876 -510.39 -368.466 -510.39 -198.078 -7.493 -368.466 -7.493 12.1427 GPRESSURE: 581600 -102.216 -461.153 -414.855 -346.415 -151.923 -57.9384 -227.923 -84.4159 -35.8019 PRESSAVG: 581600 -39.581 -37.2177 -141.335 -37.2177 52.6034 26.7314 -141.335 26.7314 -79.0023 GPRESSAVG: 581600 -34.0588 -37.1179 -143.16 -35.176 54.6056 16.8123 -136.651 32.9292 -98.3031 ENERGY: 581600 2840.4832 12424.8331 6527.8150 261.5224 -121178.4094 1367.6506 0.0000 0.0000 31748.3283 -66007.7767 309.1605 -65788.5962 -65782.2651 308.9436 -110.2702 -96.6469 457858.0641 -21.9933 -25.9188 PRESSURE: 581650 286.295 -11.865 191.831 -11.865 229.711 405.175 191.831 405.175 2.62072 GPRESSURE: 581650 242.672 -154.886 159.657 -53.6415 320.123 312.64 130.468 416.024 25.4341 PRESSAVG: 581650 32.6609 -43.2679 -196.526 -43.2679 49.861 -13.9984 -196.526 -13.9984 6.75041 GPRESSAVG: 581650 24.4347 -48.3575 -195.813 -36.0625 53.3313 -3.33597 -193.883 -29.2782 11.8127 ENERGY: 581650 2928.6633 12443.3084 6575.4164 264.4521 -121377.2048 1709.7258 0.0000 0.0000 31441.4492 -66014.1896 306.1721 -65788.5011 -65807.9808 307.9879 172.8757 196.0763 457689.7867 29.7574 29.8596 PRESSURE: 581700 271.749 66.3503 -52.5065 66.3503 -115.97 87.8693 -52.5065 87.8693 -240.282 GPRESSURE: 581700 241.508 121.699 -96.0035 -19.4649 3.83661 180.704 -112.495 105.211 -270.475 PRESSAVG: 581700 -5.83227 -6.86715 54.845 -6.86715 -59.8727 -17.1966 54.845 -17.1966 39.3135 GPRESSAVG: 581700 -9.25033 -9.34045 59.5047 -16.0501 -57.6918 -18.684 40.1168 -5.22857 42.2981 ENERGY: 581700 2862.5403 12409.3048 6497.9876 265.6540 -120956.1613 1353.6746 0.0000 0.0000 31620.5770 -65946.4231 307.9164 -65729.7481 -65715.8537 308.3118 -28.1677 -8.3768 458246.5190 -8.7972 -8.2147 PRESSURE: 581750 -246.585 -260.074 25.3352 -260.074 -170.937 -229.218 25.3352 -229.218 -209.557 GPRESSURE: 581750 -233.488 -85.2199 89.9041 -208.097 -175.319 -192.856 -28.5782 -280.752 -109.413 PRESSAVG: 581750 -93.2638 -32.4653 -92.3424 -32.4653 -128.885 -69.0077 -92.3424 -69.0077 -85.6795 GPRESSAVG: 581750 -88.2409 -29.7002 -83.7961 -28.34 -131.264 -73.5867 -84.9463 -65.1942 -86.0588 ENERGY: 581750 2899.6249 12308.1127 6510.6461 259.6616 -121019.6981 1402.1071 0.0000 0.0000 31640.6053 -65998.9405 308.1115 -65781.2980 -65774.9760 308.5458 -209.0264 -172.7401 457969.1555 -102.6095 -101.8546 PRESSURE: 581800 217.613 33.1434 19.2341 33.1434 -112.102 -167.723 19.2341 -167.723 132.988 GPRESSURE: 581800 183.675 -128.729 -6.45536 35.1595 15.2623 -173.182 -143.336 -42.5136 162.894 PRESSAVG: 581800 102.032 -232.549 43.3618 -232.549 63.1289 50.6938 43.3618 50.6938 35.469 GPRESSAVG: 581800 105.684 -223.806 38.8055 -231.229 62.5028 56.4865 41.2105 51.6958 35.9698 ENERGY: 581800 2894.7018 12398.8717 6552.1630 261.6507 -120904.5567 1257.7023 0.0000 0.0000 31626.6181 -65912.8491 307.9753 -65691.9383 -65699.2201 308.0985 79.4997 120.6107 457983.4958 66.8765 68.0523 PRESSURE: 581850 -431.947 -85.1345 -48.8188 -85.1345 82.0374 71.2502 -48.8188 71.2502 179.656 GPRESSURE: 581850 -285.338 -156.839 -154.775 -274.519 103.913 -14.4169 37.1209 49.0283 101.426 PRESSAVG: 581850 -21.3355 -111.99 -79.2603 -111.99 -48.7249 -27.4003 -79.2603 -27.4003 -38.4127 GPRESSAVG: 581850 -18.5516 -119.556 -92.8263 -126.551 -48.5597 -29.32 -76.6088 -35.3153 -42.0897 ENERGY: 581850 2961.2432 12380.3127 6575.9944 277.9908 -121153.1021 1510.6916 0.0000 0.0000 31488.9016 -65957.9678 306.6342 -65736.3438 -65743.0502 308.3094 -56.7511 -26.6662 457284.6525 -36.1577 -36.4003 PRESSURE: 581900 274.663 -323.455 174.771 -323.455 4.24441 -113.553 174.771 -113.553 -54.571 GPRESSURE: 581900 260.951 -388.834 65.3532 -126.839 -28.8522 -176.123 201.374 -123.644 60.2995 PRESSAVG: 581900 -135.928 -111.776 -10.8661 -111.776 8.68553 -16.8794 -10.8661 -16.8794 -30.0705 GPRESSAVG: 581900 -139.799 -113.196 -0.454438 -97.6895 8.27976 -17.3509 -4.68739 -8.3545 -17.8244 ENERGY: 581900 2873.1164 12411.1955 6595.4628 274.1805 -121084.8256 1368.5254 0.0000 0.0000 31587.5502 -65974.7948 307.5948 -65758.1526 -65748.8447 307.5030 74.7789 97.4660 457387.5468 -52.4377 -49.7811 PRESSURE: 581950 46.3468 -207.928 146.892 -207.928 -125.338 313.458 146.892 313.458 392.892 GPRESSURE: 581950 128.104 -294.902 215.106 -158.16 -10.9138 290.027 81.1084 102.534 298.845 PRESSAVG: 581950 42.4473 -99.2832 -28.8472 -99.2832 -24.0614 61.3282 -28.8472 61.3282 11.1028 GPRESSAVG: 581950 46.5846 -83.1404 -32.001 -111.893 -22.8495 56.3448 -34.4257 51.7324 4.15179 ENERGY: 581950 2900.1056 12368.9693 6578.1058 275.4926 -120979.0711 1129.3098 0.0000 0.0000 31730.5299 -65996.5582 308.9872 -65774.8114 -65783.5533 308.4154 104.6337 138.6785 456808.8932 9.8296 9.2956 WRITING COORDINATES TO DCD FILE AT STEP 582000 WRITING COORDINATES TO RESTART FILE AT STEP 582000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 582000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 582000 181.464 189.265 170.873 189.265 63.4268 -193.994 170.873 -193.994 219.126 GPRESSURE: 582000 255.206 84.1627 197.365 159.896 57.1726 -208.614 87.9974 -116.273 239.36 PRESSAVG: 582000 -3.08143 28.9523 60.2224 28.9523 20.6092 33.5599 60.2224 33.5599 55.1644 GPRESSAVG: 582000 -6.68737 19.0304 55.8492 24.9201 17.0426 43.7487 60.1675 31.7822 60.1293 TIMING: 582000 CPU: 2254.96, 0.0280532/step Wall: 2254.96, 0.0280532/step, 1.32474 hours remaining, 81671 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: 582000 2866.0725 12121.6831 6575.4642 250.7930 -120939.1502 1327.4994 0.0000 0.0000 31806.3890 -65991.2490 309.7259 -65776.6044 -65760.3252 308.5338 154.6722 183.9129 457202.1830 24.2307 23.4948 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 582000 PRESSURE: 582050 320.706 -198.408 -313.207 -198.408 -400.82 87.8653 -313.207 87.8653 -210.65 GPRESSURE: 582050 331.226 -158.68 -322.34 -166.022 -393.416 102.764 -103.902 62.6317 -180.532 PRESSAVG: 582050 36.5392 -10.3589 93.7179 -10.3589 -31.0158 92.0454 93.7179 92.0454 6.88706 GPRESSAVG: 582050 34.8938 -13.0997 90.2039 0.798287 -28.7871 90.3584 91.343 104.857 9.4526 ENERGY: 582050 2903.7537 12296.3460 6571.7969 272.0753 -120970.1050 1413.5108 0.0000 0.0000 31531.3532 -65981.2691 307.0476 -65757.4008 -65774.7535 307.3493 -96.9211 -80.9074 457835.1469 4.1368 5.1865 PRESSURE: 582100 -400.384 140.601 -198.682 140.601 100.509 -198.62 -198.682 -198.62 605.949 GPRESSURE: 582100 -366.399 226.359 -112.925 248.136 229.549 -152.621 -242.43 -186.137 541.104 PRESSAVG: 582100 -102.701 29.0006 -146.989 29.0006 53.6128 23.3702 -146.989 23.3702 -36.8212 GPRESSAVG: 582100 -102.947 42.0342 -137.711 36.1675 47.3433 22.2288 -144.031 20.4566 -35.4067 ENERGY: 582100 2871.4661 12439.1383 6564.5565 257.4674 -121000.5022 1369.9860 0.0000 0.0000 31655.9889 -65841.8990 308.2613 -65618.9674 -65630.6634 308.5106 102.0250 134.7514 458194.6609 -28.6364 -30.3367 PRESSURE: 582150 197.439 61.6141 156.316 61.6141 257.257 49.9166 156.316 49.9166 -88.512 GPRESSURE: 582150 183.38 63.8011 26.7457 -1.33243 367.526 -6.79196 -4.1893 70.5274 -95.2527 PRESSAVG: 582150 -20.5047 20.8022 -25.9075 20.8022 17.5026 9.31767 -25.9075 9.31767 -76.111 GPRESSAVG: 582150 -22.3674 20.7554 -42.8793 15.9165 23.5773 3.90609 -32.3326 5.63691 -78.243 ENERGY: 582150 2934.9367 12487.2803 6616.8084 272.5435 -121135.1217 1534.8429 0.0000 0.0000 31614.8352 -65673.8746 307.8605 -65456.2487 -65446.3575 309.0011 122.0611 151.8845 457032.6305 -26.3710 -25.6777 PRESSURE: 582200 -358.894 161.121 167.174 161.121 61.7932 254.338 167.174 254.338 -421.977 GPRESSURE: 582200 -320.095 178.667 174.847 186.423 118.361 139.286 364.262 290.686 -451.509 PRESSAVG: 582200 -36.3421 -69.0424 -109.108 -69.0424 16.3155 85.5199 -109.108 85.5199 -18.5593 GPRESSAVG: 582200 -45.8716 -83.6787 -96.6138 -68.4008 20.614 84.2489 -99.9123 90.0703 -14.4849 ENERGY: 582200 2909.9922 12424.1490 6639.9552 282.8274 -121023.8483 1288.4334 0.0000 0.0000 31869.1633 -65609.3278 310.3371 -65390.4238 -65384.7837 309.5578 -239.6926 -217.7479 458258.0444 -12.8620 -13.2475 PRESSURE: 582250 -57.6582 67.9813 3.69126 67.9813 210.18 18.0458 3.69126 18.0458 619.851 GPRESSURE: 582250 58.49 33.2812 -41.6101 63.5672 268.456 168.488 -62.0918 -38.2063 489.18 PRESSAVG: 582250 -61.2666 -8.79019 181.234 -8.79019 66.9922 128.096 181.234 128.096 -10.8722 GPRESSAVG: 582250 -58.5683 -18.538 180.674 -2.9161 66.9796 132.571 174.332 127.65 -15.575 ENERGY: 582250 2899.0898 12537.0070 6583.2763 277.9067 -121112.2276 1475.8068 0.0000 0.0000 31776.0499 -65563.0912 309.4304 -65340.0659 -65347.2735 310.9221 257.4577 272.0421 457003.3526 -1.7155 -2.3879 PRESSURE: 582300 341.101 16.7 257.971 16.7 152.48 153.95 257.971 153.95 -103.064 GPRESSURE: 582300 362.123 120.029 291.615 0.17818 142.063 74.1123 197.379 137.758 -53.6375 PRESSAVG: 582300 -3.54155 -33.05 27.2598 -33.05 -53.2437 -68.3 27.2598 -68.3 -12.5317 GPRESSAVG: 582300 -7.08478 -13.7356 19.6161 -48.5351 -60.8108 -60.9616 27.2635 -69.1682 -9.07498 ENERGY: 582300 2933.5704 12515.1235 6572.6884 273.2374 -120831.8198 1198.0029 0.0000 0.0000 31804.2498 -65534.9475 309.7050 -65314.1784 -65309.7636 310.0767 130.1724 150.1830 457265.4618 -23.1056 -25.6568 PRESSURE: 582350 131.189 -20.0656 118.611 -20.0656 -32.6091 -61.5234 118.611 -61.5234 -151.048 GPRESSURE: 582350 151.709 -129.442 -0.13757 86.8133 16.1304 -112.573 214.973 -50.6287 -125.847 PRESSAVG: 582350 -4.63553 41.821 -80.7732 41.821 34.5416 -17.4141 -80.7732 -17.4141 -40.5611 GPRESSAVG: 582350 -3.74267 40.6234 -74.5949 59.1802 33.4338 -23.7844 -87.1724 -16.0498 -41.8639 ENERGY: 582350 2911.5985 12308.8214 6612.3595 255.2624 -120548.4918 1164.0190 0.0000 0.0000 31760.7451 -65535.6858 309.2814 -65315.5193 -65306.4582 309.9724 -17.4895 13.9975 457140.2408 -3.5517 -4.0576 LDB: TIME 2272.42 LOAD: AVG 2.57924 MAX 2.69871 PROXIES: TOTAL 426 MAXPE 7 MAXPATCH 8 None 0.655297 LDB: TIME 2272.42 LOAD: AVG 2.57924 MAX 2.63069 PROXIES: TOTAL 446 MAXPE 9 MAXPATCH 9 Refine 0.655297 PRESSURE: 582400 116.546 -29.8037 -124.549 -29.8037 -132.521 159.016 -124.549 159.016 142.145 GPRESSURE: 582400 218.452 85.0825 -197.118 -75.2367 -53.7695 119.744 -90.5877 142.385 39.0081 PRESSAVG: 582400 67.0837 -39.6608 -45.9231 -39.6608 9.17304 58.3182 -45.9231 58.3182 -47.4608 GPRESSAVG: 582400 63.2772 -30.6218 -65.7909 -55.6357 14.9488 61.5191 -42.0786 52.4792 -44.5827 ENERGY: 582400 2854.5013 12540.3909 6592.3562 276.4944 -121270.6285 1492.4466 0.0000 0.0000 31900.4328 -65614.0063 310.6416 -65389.6327 -65399.2614 309.5643 42.0565 67.8968 457262.6892 9.5986 11.2144 PRESSURE: 582450 -270.109 -208.382 143.181 -208.382 235.972 -69.1417 143.181 -69.1417 92.3608 GPRESSURE: 582450 -268.402 -238.095 182.838 -211.823 225.989 88.8476 77.4715 -118.545 177.969 PRESSAVG: 582450 -51.9269 57.4543 -93.5357 57.4543 89.1384 -156.67 -93.5357 -156.67 39.3351 GPRESSAVG: 582450 -49.8438 59.0206 -79.6866 56.8424 91.4146 -162.498 -100.454 -138.945 36.0125 ENERGY: 582450 2826.3301 12453.1911 6604.0206 267.0107 -121112.6625 1378.1376 0.0000 0.0000 31890.0673 -65693.9051 310.5407 -65474.4565 -65469.0242 309.4565 19.4081 45.1854 457888.1060 25.5155 25.8611 PRESSURE: 582500 -256.27 -99.3988 -307.469 -99.3988 -84.9371 -34.6711 -307.469 -34.6711 457.422 GPRESSURE: 582500 -349.077 -156.628 -377.847 58.2486 172.621 88.0298 -300.721 -197.617 335.266 PRESSAVG: 582500 -131.566 -38.1691 107.868 -38.1691 40.175 7.90511 107.868 7.90511 58.1235 GPRESSAVG: 582500 -127.93 -37.7934 104.091 -32.1811 37.2126 18.1683 103.59 -11.7259 58.6817 TIMING: 582500 CPU: 2269.05, 0.0281811/step Wall: 2269.05, 0.0281811/step, 1.32686 hours remaining, 81538 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: 582500 2905.0294 12444.1326 6551.6856 263.5577 -120891.4722 1202.3923 0.0000 0.0000 31804.6872 -65719.9875 309.7093 -65497.3927 -65502.1717 309.3392 38.7381 52.9363 458318.1577 -11.0891 -10.6785 PRESSURE: 582550 -277.93 -37.4174 276.224 -37.4174 23.3882 -234.256 276.224 -234.256 -321.098 GPRESSURE: 582550 -276.172 -48.7239 401.483 -47.5622 65.8898 -279.67 309.908 -23.8377 -230.03 PRESSAVG: 582550 -15.5421 -58.4025 -93.1801 -58.4025 -32.0639 -77.0476 -93.1801 -77.0476 29.7138 GPRESSAVG: 582550 -19.8686 -58.2869 -90.4576 -65.7494 -32.7526 -89.0847 -93.7902 -64.2838 36.5749 ENERGY: 582550 2866.6156 12378.0516 6563.1482 262.7494 -120928.0359 1241.9745 0.0000 0.0000 31894.6524 -65720.8442 310.5854 -65500.8662 -65495.6830 310.5320 -191.8801 -146.7708 458530.8317 -5.9641 -5.3487 PRESSURE: 582600 6.1512 -188.839 242.61 -188.839 219.544 -120.77 242.61 -120.77 255.461 GPRESSURE: 582600 101.865 -188.379 222.823 -84.3198 126.951 -180.285 260.089 -45.3195 258.391 PRESSAVG: 582600 -42.8176 -55.9071 -60.1662 -55.9071 -100.572 22.606 -60.1662 22.606 53.5661 GPRESSAVG: 582600 -42.2563 -51.4394 -69.9006 -51.1908 -99.0633 26.9666 -56.6578 29.3914 52.5363 ENERGY: 582600 2824.9016 12425.2092 6608.9661 279.0476 -121234.3123 1562.2237 0.0000 0.0000 31806.0644 -65727.8997 309.7227 -65511.9849 -65494.1104 309.4754 160.3853 162.4025 457606.4717 -29.9411 -29.5944 PRESSURE: 582650 228.212 -3.43053 327.31 -3.43053 -0.639616 87.4723 327.31 87.4723 -395.136 GPRESSURE: 582650 150.367 66.3452 236.559 -92.4102 79.069 210.49 281.347 -87.3216 -306.821 PRESSAVG: 582650 -2.83944 -37.6983 -1.83062 -37.6983 76.9989 20.4095 -1.83062 20.4095 86.9011 GPRESSAVG: 582650 2.65013 -56.3272 8.36107 -27.8296 68.7535 11.4842 -9.03749 8.42073 89.4643 ENERGY: 582650 2902.6782 12404.5230 6565.6084 281.2102 -121085.6775 1512.2910 0.0000 0.0000 31740.1745 -65679.1922 309.0811 -65458.4815 -65459.6119 309.5695 -55.8547 -25.7950 458646.6049 53.6869 53.6226 PRESSURE: 582700 -26.3662 252.265 -18.3741 252.265 267.731 -53.1114 -18.3741 -53.1114 104.96 GPRESSURE: 582700 97.0892 227.633 98.7452 256.755 304.948 98.0503 -21.4132 -106.064 23.9093 PRESSAVG: 582700 -57.8044 -53.323 -32.958 -53.323 13.1947 -0.372048 -32.958 -0.372048 10.3133 GPRESSAVG: 582700 -57.0616 -39.2902 -31.7206 -61.3981 16.3897 6.40463 -26.9813 7.65384 3.3367 ENERGY: 582700 2920.5882 12455.0451 6525.3280 284.0418 -121101.3231 1414.4143 0.0000 0.0000 31903.3354 -65598.5702 310.6699 -65377.6914 -65381.6109 309.1725 115.4415 141.9820 457769.3013 -11.4321 -12.4451 PRESSURE: 582750 -43.3697 -222.068 63.3413 -222.068 -154.371 -85.5254 63.3413 -85.5254 -471.803 GPRESSURE: 582750 96.3208 -185.395 198.202 -252.229 -259.814 14.8268 16.3626 -30.9913 -384.249 PRESSAVG: 582750 -6.91571 35.8639 -58.5767 35.8639 137.527 -17.8636 -58.5767 -17.8636 -15.321 GPRESSAVG: 582750 -5.6377 26.4439 -63.6696 47.4364 131.624 -23.2323 -62.8451 -13.8196 -5.44245 ENERGY: 582750 2906.6234 12461.3846 6544.8744 267.0624 -121006.2340 1378.3091 0.0000 0.0000 31947.8225 -65500.1575 311.1031 -65279.4144 -65280.1806 310.2032 -223.1810 -182.5805 457711.4373 38.4301 40.1813 PRESSURE: 582800 41.9297 83.2467 -38.0808 83.2467 -132.494 -154.287 -38.0808 -154.287 38.3202 GPRESSURE: 582800 -83.5213 170.546 26.8206 23.6364 32.609 -149.496 -73.041 -61.1034 47.5481 PRESSAVG: 582800 -24.9468 -57.3087 -32.7401 -57.3087 -13.4424 45.3765 -32.7401 45.3765 -104.38 GPRESSAVG: 582800 -25.4933 -45.4118 -33.8999 -59.0831 -5.07432 45.4183 -28.6918 41.6612 -111.916 ENERGY: 582800 2908.3888 12563.0239 6564.0008 269.3574 -120793.3805 1342.7176 0.0000 0.0000 31657.4302 -65488.4618 308.2753 -65262.2748 -65279.3506 310.4563 -17.4145 -1.1214 458511.0706 -47.5899 -47.4944 PRESSURE: 582850 -483.874 53.4455 -169.752 53.4455 90.4387 -265.895 -169.752 -265.895 -286.804 GPRESSURE: 582850 -400.197 188.138 -183.364 -41.6808 38.8582 -248.268 -150.246 -234.684 -248.241 PRESSAVG: 582850 -9.94792 -23.0445 -101.835 -23.0445 8.17311 -13.7677 -101.835 -13.7677 39.4751 GPRESSAVG: 582850 -4.51475 -29.1799 -110.851 -24.6561 3.3053 -9.87505 -101.362 -26.6493 39.212 ENERGY: 582850 2970.0326 12462.8300 6484.8857 254.6402 -120603.5614 1155.2558 0.0000 0.0000 31810.9997 -65464.9174 309.7708 -65241.4324 -65244.9077 309.8077 -226.7465 -203.1933 458676.5625 12.5668 12.6675 PRESSURE: 582900 217.428 -394.186 126.688 -394.186 97.2925 -157.773 126.688 -157.773 103.786 GPRESSURE: 582900 234.391 -263.621 153.493 -340.58 120.38 -233.52 -39.5846 -15.0253 81.4517 PRESSAVG: 582900 -64.9976 -16.8154 -115.845 -16.8154 40.518 -113.638 -115.845 -113.638 -76.6891 GPRESSAVG: 582900 -56.1146 -21.873 -110.69 -10.135 39.0498 -123.746 -120.615 -107.881 -76.1232 ENERGY: 582900 2848.5728 12430.7108 6583.1905 254.4651 -120850.5138 1393.8171 0.0000 0.0000 31868.3964 -65471.3612 310.3297 -65247.9874 -65251.0327 310.7301 139.5022 145.4076 457613.9428 -33.7229 -31.0627 PRESSURE: 582950 292.759 -69.7354 -258.977 -69.7354 -163.869 -287.913 -258.977 -287.913 -200.857 GPRESSURE: 582950 256.156 -137.787 -72.939 -47.5693 -137.819 -241.547 -216.113 -341.144 -124.861 PRESSAVG: 582950 68.4493 -5.76267 44.5708 -5.76267 -36.3534 -55.0328 44.5708 -55.0328 -65.211 GPRESSAVG: 582950 63.8577 -0.498921 54.0597 -4.45595 -28.0498 -48.0599 41.0244 -44.8784 -71.3353 ENERGY: 582950 2917.4238 12409.5840 6502.4359 276.7114 -120944.1150 1393.7851 0.0000 0.0000 32028.8717 -65415.3031 311.8924 -65195.0908 -65185.8125 310.7817 -23.9887 -2.1750 457289.0541 -11.0384 -11.8425 PRESSURE: 583000 176.029 -65.482 42.2191 -65.482 -354.17 198.261 42.2191 198.261 -90.3062 GPRESSURE: 583000 71.2384 -48.1892 52.0944 -61.3589 -296.094 -68.6394 -82.2335 232.684 15.7602 PRESSAVG: 583000 25.6787 -40.4708 -6.81333 -40.4708 75.5731 -62.2251 -6.81333 -62.2251 -11.2835 GPRESSAVG: 583000 18.3922 -36.4422 -7.67761 -64.5905 67.4948 -59.5543 -14.1618 -72.5217 -1.7331 TIMING: 583000 CPU: 2283.2, 0.0282916/step Wall: 2283.2, 0.0282916/step, 1.32814 hours remaining, 81723 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: 583000 2989.9061 12507.1996 6572.0489 270.5391 -120800.0587 1137.1875 0.0000 0.0000 31948.1602 -65375.0173 311.1064 -65150.0106 -65154.8295 310.7312 -89.4825 -69.6985 457415.4519 29.9894 28.0513 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 583000 WRITING COORDINATES TO DCD FILE AT STEP 583000 WRITING COORDINATES TO RESTART FILE AT STEP 583000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 583000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 583050 -27.3573 81.1807 -253.465 81.1807 -544.059 307.144 -253.465 307.144 -59.0135 GPRESSURE: 583050 -51.2882 -18.2553 -289.659 144.787 -537.907 344.126 -246.455 327.652 57.2821 PRESSAVG: 583050 -100.65 49.941 -22.8135 49.941 8.17079 -33.5099 -22.8135 -33.5099 12.6694 GPRESSAVG: 583050 -93.1952 42.6306 -26.1607 72.2729 17.4077 -36.5481 -19.0618 -25.9038 4.66157 ENERGY: 583050 2935.3292 12572.4890 6545.8638 264.6690 -121003.0937 1413.1365 0.0000 0.0000 31734.8571 -65536.7490 309.0293 -65311.4976 -65318.4072 310.7713 -210.1432 -177.3044 457248.6983 -26.6032 -23.7087 PRESSURE: 583100 -435.409 -409.85 -258.61 -409.85 286.183 70.5609 -258.61 70.5609 57.1025 GPRESSURE: 583100 -347.436 -403.181 -299.567 -403.893 241.043 64.3281 -209.231 164.298 66.0213 PRESSAVG: 583100 136.849 -20.6054 8.03131 -20.6054 89.3232 -7.95455 8.03131 -7.95455 -41.2309 GPRESSAVG: 583100 136.384 -20.3689 9.93569 -32.5054 88.87 -6.81256 10.9098 -15.4214 -38.3452 ENERGY: 583100 2910.1155 12454.9248 6542.9360 269.0484 -120924.5169 1296.8200 0.0000 0.0000 31953.0732 -65497.5990 311.1542 -65278.5390 -65267.3284 310.8101 -30.7079 -13.4572 458036.7094 61.6471 62.3029 PRESSURE: 583150 -81.707 -132.57 -530.91 -132.57 342.781 -172.562 -530.91 -172.562 -426.554 GPRESSURE: 583150 -96.3745 13.9731 -321.047 -62.7991 395.707 -239.262 -474.94 -231.566 -389.972 PRESSAVG: 583150 16.2363 -55.6367 -62.8271 -55.6367 -56.18 -203.155 -62.8271 -203.155 -16.2785 GPRESSAVG: 583150 21.087 -55.3721 -56.0854 -40.229 -63.455 -195.712 -66.3577 -201.751 -12.167 ENERGY: 583150 2897.0835 12386.1941 6512.1427 265.9293 -120673.3608 1324.5575 0.0000 0.0000 31902.9730 -65384.4807 310.6664 -65162.0436 -65165.0282 311.1521 -55.1601 -30.2133 459397.4578 -18.7407 -18.1783 PRESSURE: 583200 -200.416 132.123 -206.755 132.123 -339.151 51.5196 -206.755 51.5196 -58.1337 GPRESSURE: 583200 -131.961 56.7325 -303.058 56.5829 -340.267 -14.2188 -240.849 123.184 -113.767 PRESSAVG: 583200 -16.2671 10.7953 -67.0494 10.7953 46.288 55.3701 -67.0494 55.3701 -6.02743 GPRESSAVG: 583200 -26.8642 16.4081 -70.7062 -6.52441 52.534 55.6488 -70.6386 59.9743 -4.38258 ENERGY: 583200 2909.1193 12519.0114 6538.0150 247.2955 -120739.0310 1304.2537 0.0000 0.0000 31786.5508 -65434.7853 309.5327 -65210.7911 -65215.0164 310.3702 -199.2335 -195.3314 459972.1934 7.9978 7.0958 PRESSURE: 583250 1.65791 316.24 219.249 316.24 -36.9302 3.99342 219.249 3.99342 119.404 GPRESSURE: 583250 73.6341 205.628 69.8173 218.29 -112.38 33.9167 125.648 -33.6442 212.593 PRESSAVG: 583250 -72.1248 2.35995 67.3582 2.35995 4.19321 -56.9043 67.3582 -56.9043 24.1958 GPRESSAVG: 583250 -67.5388 -12.9725 58.5007 9.00833 -3.17024 -54.7086 66.8517 -58.0707 26.0586 ENERGY: 583250 2926.8284 12550.3615 6504.5723 284.9393 -121033.3844 1582.7458 0.0000 0.0000 31790.0182 -65393.9189 309.5664 -65164.8377 -65191.5472 310.2650 28.0439 57.9492 459896.4299 -14.5786 -14.8835 PRESSURE: 583300 48.7772 -232.967 -11.4925 -232.967 -101.596 313.305 -11.4925 313.305 -176.433 GPRESSURE: 583300 -3.38389 -102.78 87.507 -117.483 -38.0487 318.628 58.1695 229.009 -153.852 PRESSAVG: 583300 49.9353 -99.0923 -152.436 -99.0923 25.362 -86.1999 -152.436 -86.1999 31.6739 GPRESSAVG: 583300 48.963 -87.3058 -150.073 -101.948 29.3225 -83.668 -145.343 -84.4616 29.613 ENERGY: 583300 2921.2999 12437.4030 6534.5062 257.1309 -121024.4105 1449.7666 0.0000 0.0000 31976.5271 -65447.7767 311.3826 -65226.9376 -65219.2525 310.9556 -76.4174 -65.0948 460059.6295 35.6571 35.9661 PRESSURE: 583350 -16.5254 51.4934 -16.7668 51.4934 -175.428 -54.7777 -16.7668 -54.7777 155.414 GPRESSURE: 583350 70.4938 220.317 -9.78721 49.8743 -169.248 36.8957 -127.72 98.7499 98.4648 PRESSAVG: 583350 -41.2274 45.9624 -29.4208 45.9624 52.1747 38.9764 -29.4208 38.9764 -4.26853 GPRESSAVG: 583350 -41.613 46.1447 -33.4821 43.6751 51.4985 34.1323 -33.0776 45.2638 -4.94977 ENERGY: 583350 2925.6779 12470.3686 6518.7785 273.1606 -120775.1619 1360.7247 0.0000 0.0000 31742.1928 -65484.2588 309.1007 -65261.6583 -65260.4844 310.2843 -12.1799 -0.0966 459834.5346 2.2263 1.6452 PRESSURE: 583400 384.704 49.792 -93.1754 49.792 19.2296 -274.054 -93.1754 -274.054 -344.895 GPRESSURE: 583400 415.338 -20.0151 -56.7339 -145.927 137.607 -397.415 -12.1399 -248.793 -360.664 PRESSAVG: 583400 -28.287 -29.3432 -120.103 -29.3432 -35.7963 -47.4118 -120.103 -47.4118 -75.9896 GPRESSAVG: 583400 -32.6605 -34.1437 -120.475 -38.327 -29.3659 -44.5054 -112.336 -39.5146 -74.2221 ENERGY: 583400 2880.1382 12437.9272 6498.1954 262.9519 -120873.1067 1290.8565 0.0000 0.0000 31955.8066 -65547.2308 311.1809 -65324.6703 -65326.1361 309.5112 19.6796 64.0935 459957.6021 -46.6909 -45.4162 PRESSURE: 583450 -333.073 84.1949 227.433 84.1949 -72.0737 -48.6814 227.433 -48.6814 -10.6083 GPRESSURE: 583450 -364.829 81.1886 101.713 243.919 -64.0396 66.6356 200.895 -107.763 25.8426 PRESSAVG: 583450 -8.58222 17.7618 46.841 17.7618 41.3549 -59.1911 46.841 -59.1911 30.6328 GPRESSAVG: 583450 -8.47755 19.3323 41.386 16.5501 37.9066 -60.667 43.2179 -66.6126 29.6686 ENERGY: 583450 2843.0181 12544.2471 6485.2942 279.4463 -121092.4884 1422.7140 0.0000 0.0000 32025.9625 -65491.8063 311.8640 -65271.4709 -65261.4167 310.4815 -138.5851 -134.3419 460211.0315 21.1351 19.6992 PRESSURE: 583500 160.602 97.0054 27.6916 97.0054 237.175 112.127 27.6916 112.127 -112.077 GPRESSURE: 583500 158.243 163.115 -111.193 135.483 222.358 71.3507 102.023 189.938 -51.8177 PRESSAVG: 583500 0.189706 18.5064 97.4282 18.5064 -4.35636 83.4881 97.4282 83.4881 -105.47 GPRESSAVG: 583500 2.95068 19.7088 106.892 25.0527 -1.6715 90.5293 89.0943 93.6384 -112.292 TIMING: 583500 CPU: 2297.17, 0.0279481/step Wall: 2297.17, 0.0279481/step, 1.30813 hours remaining, 81546 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: 583500 2994.7035 12517.9144 6499.8954 265.3819 -120940.1606 1420.4060 0.0000 0.0000 31791.2684 -65450.5909 309.5786 -65225.4499 -65234.6025 310.3216 95.2334 109.5943 460708.9414 -36.5455 -37.0044 PRESSURE: 583550 236.773 -89.7548 161.327 -89.7548 43.1838 164.575 161.327 164.575 12.7321 GPRESSURE: 583550 184.566 -105.084 84.5412 25.8695 159.473 37.5294 64.864 188.183 32.9147 PRESSAVG: 583550 6.97446 -6.47835 2.17804 -6.47835 39.9549 101.511 2.17804 101.511 63.1965 GPRESSAVG: 583550 7.14033 -5.6866 -8.23394 -6.14483 41.5407 90.3327 3.31936 96.5535 61.1922 ENERGY: 583550 2851.2749 12517.3877 6502.4427 263.4666 -120981.4952 1392.0329 0.0000 0.0000 31941.8613 -65513.0291 311.0451 -65287.8067 -65296.3457 310.4489 97.5630 125.6511 460162.8749 36.7086 36.6244 PRESSURE: 583600 -232.475 -263.349 -268.794 -263.349 -199.341 376.511 -268.794 376.511 -315.32 GPRESSURE: 583600 -108.224 -179.326 -226.816 -231.053 -294.92 459.175 -251.372 308.567 -212.768 PRESSAVG: 583600 -12.9412 -77.3794 131.073 -77.3794 -61.3306 34.4273 131.073 34.4273 -41.1732 GPRESSAVG: 583600 -16.0537 -75.0508 138.686 -85.9105 -57.2776 34.4469 131.895 32.4548 -36.7222 ENERGY: 583600 2941.3192 12425.8201 6519.5612 284.2731 -121149.1992 1643.6053 0.0000 0.0000 31811.7469 -65522.8734 309.7780 -65302.8617 -65291.2536 310.1001 -249.0450 -205.3040 460145.6690 -38.4817 -36.6845 PRESSURE: 583650 -144.284 181.11 219.862 181.11 -27.8573 162.224 219.862 162.224 -125.762 GPRESSURE: 583650 -95.8996 289.318 179.019 279.403 8.65251 214.934 165.294 74.3513 -109.292 PRESSAVG: 583650 -23.3412 -36.8746 -60.2895 -36.8746 13.517 30.3506 -60.2895 30.3506 -38.4958 GPRESSAVG: 583650 -18.9533 -27.0238 -57.2978 -28.3768 13.3425 38.8016 -55.5583 29.2006 -36.3835 ENERGY: 583650 2878.9487 12558.1236 6550.7547 264.7154 -121170.8513 1546.2136 0.0000 0.0000 31674.0540 -65698.0413 308.4372 -65471.0840 -65487.4947 310.4180 -99.3013 -65.5131 460117.6184 -16.1067 -13.9981 PRESSURE: 583700 233.019 61.0595 115.024 61.0595 -0.819358 -343.34 115.024 -343.34 -380.692 GPRESSURE: 583700 305.087 30.6382 168.724 161.446 -34.0869 -447.6 -108.597 -220.281 -435.01 PRESSAVG: 583700 -4.38437 55.5498 16.4848 55.5498 -74.8703 22.8678 16.4848 22.8678 12.3032 GPRESSAVG: 583700 -3.76399 50.1013 9.64931 61.2276 -71.5726 15.9175 6.52937 33.905 6.29928 ENERGY: 583700 2855.3897 12389.3978 6521.4218 272.0658 -121048.7851 1440.9453 0.0000 0.0000 31893.1897 -65676.3749 310.5711 -65456.6764 -65448.9662 310.2428 -49.4975 -54.6699 459439.5539 -22.3171 -23.0124 PRESSURE: 583750 -80.422 164.165 17.5182 164.165 143.758 -0.468536 17.5182 -0.468535 237.203 GPRESSURE: 583750 71.9213 101.472 29.2033 188.554 32.6889 -10.475 130.667 -72.2672 259.357 PRESSAVG: 583750 33.3516 -107.469 -34.3251 -107.469 -118.483 121.463 -34.3251 121.463 34.9708 GPRESSAVG: 583750 34.966 -108.064 -24.1774 -109.821 -126.603 124.503 -27.1386 112.894 40.7853 ENERGY: 583750 2850.0719 12516.5999 6515.1117 258.1824 -121194.5481 1568.6751 0.0000 0.0000 31730.2978 -65755.6092 308.9849 -65533.8806 -65534.8981 309.7767 100.1796 121.3224 458699.5722 -16.7203 -16.9505 PRESSURE: 583800 -432.081 230.496 -153.071 230.496 -155.094 204.489 -153.071 204.489 482.669 GPRESSURE: 583800 -343.468 401.909 -159.923 114.892 -174.815 235.168 -115.463 121.343 469.907 PRESSAVG: 583800 19.8776 -39.8205 -70.1592 -39.8205 -22.1199 -16.725 -70.1592 -16.725 7.79345 GPRESSAVG: 583800 21.7435 -31.7311 -61.63 -47.3678 -22.0828 -28.0197 -75.3351 -1.38808 7.4198 ENERGY: 583800 2952.0185 12497.0830 6554.1767 249.7551 -121217.7498 1452.5073 0.0000 0.0000 31708.4549 -65803.7543 308.7722 -65585.7363 -65574.0484 309.5640 -34.8353 -16.1256 458453.7282 1.8504 2.3602 PRESSURE: 583850 314.988 328.548 -218.954 328.548 -56.1767 -145.17 -218.954 -145.17 46.4387 GPRESSURE: 583850 197.767 263.525 -237.11 331.239 15.6445 -59.6274 54.7762 -120.827 126.919 PRESSAVG: 583850 17.1305 10.3342 -72.7048 10.3342 -6.28621 117.52 -72.7048 117.52 94.4246 GPRESSAVG: 583850 11.9891 -6.89259 -82.2598 16.5304 -7.54816 122.719 -59.8906 110.865 95.0207 ENERGY: 583850 2903.3807 12401.9249 6562.5262 247.8205 -120998.4256 1478.4074 0.0000 0.0000 31776.7839 -65627.5820 309.4376 -65407.5190 -65406.9580 309.4072 101.7499 113.4435 459219.0012 35.0896 33.1539 PRESSURE: 583900 80.2739 -71.1802 -96.0142 -71.1802 164.834 -15.7974 -96.0142 -15.7974 465.792 GPRESSURE: 583900 128.139 31.4368 -45.4631 -45.1346 211.407 -120.281 -59.2599 -7.86298 508.925 PRESSAVG: 583900 -72.5028 1.68871 -46.5108 1.68871 -18.4766 67.2895 -46.5108 67.2895 -14.3736 GPRESSAVG: 583900 -67.8977 6.29865 -45.6941 3.56554 -12.1477 68.5896 -57.1974 60.0807 -17.1554 ENERGY: 583900 2823.3981 12490.0981 6559.4017 257.6825 -121133.6100 1535.1703 0.0000 0.0000 31889.7432 -65578.1161 310.5375 -65360.8757 -65346.9288 309.3860 236.9666 282.8237 458919.0417 -35.1177 -32.4003 PRESSURE: 583950 -65.3459 -362.04 -111.64 -362.04 720.845 -136.567 -111.64 -136.567 103.215 GPRESSURE: 583950 -59.9664 -402.202 -83.5632 -296.988 751.027 -87.5718 -180.768 -165.126 182.623 PRESSAVG: 583950 -46.1107 -53.2976 -44.1099 -53.2976 -52.5609 43.219 -44.1099 43.219 34.3735 GPRESSAVG: 583950 -50.7169 -59.1903 -46.8648 -62.7612 -47.6866 50.0938 -36.9059 52.2287 38.9391 ENERGY: 583950 2877.5704 12502.5642 6557.9028 276.8311 -120976.3765 1434.7608 0.0000 0.0000 31829.9855 -65496.7617 309.9556 -65274.5453 -65278.4930 309.4909 252.9045 291.2280 458884.9476 -21.4327 -19.8215 WRITING COORDINATES TO DCD FILE AT STEP 584000 WRITING COORDINATES TO RESTART FILE AT STEP 584000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 584000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 584000 182.852 -2.98222 -339.635 -2.98222 219.638 257.594 -339.635 257.594 -12.6081 GPRESSURE: 584000 113.851 100.036 -303.491 23.3913 299.05 306.992 -404.005 212.692 42.5953 PRESSAVG: 584000 16.892 -123.249 -86.0226 -123.249 38.6708 47.9069 -86.0226 47.9069 36.0465 GPRESSAVG: 584000 16.3508 -121.242 -90.553 -116.475 37.7971 47.4908 -89.149 30.9305 40.8668 TIMING: 584000 CPU: 2311.17, 0.0280008/step Wall: 2311.17, 0.0280008/step, 1.3067 hours remaining, 81587 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: 584000 2929.0700 12508.4931 6563.3165 259.6715 -121229.7454 1471.4945 0.0000 0.0000 32051.7399 -65445.9600 312.1150 -65222.5905 -65230.9809 310.6428 129.9607 151.8320 457555.0772 30.5365 31.6716 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 584000 PRESSURE: 584050 -385.821 337.18 -70.6557 337.18 -189.701 -2.29056 -70.6557 -2.29056 314.981 GPRESSURE: 584050 -357.204 362.708 51.9606 261.357 -145.188 54.0258 -64.0535 -65.5051 244.259 PRESSAVG: 584050 -24.7325 73.0695 -21.3247 73.0695 -91.6993 14.2813 -21.3247 14.2813 -165.892 GPRESSAVG: 584050 -19.0118 72.0635 -18.3534 73.6247 -99.1854 5.64553 -16.0311 27.8488 -162.208 ENERGY: 584050 2906.0728 12435.1577 6612.3106 287.3114 -120661.5543 1150.0120 0.0000 0.0000 32032.1332 -65238.5567 311.9241 -65019.6972 -65011.5892 310.9119 -86.8471 -86.0442 459670.2584 -94.1080 -93.4685 PRESSURE: 584100 -440.226 -6.14711 95.513 -6.14711 -291.577 -136.728 95.513 -136.728 -40.3226 GPRESSURE: 584100 -399.466 27.1067 206.61 -90.0272 -353.784 -26.2936 4.8263 -62.3496 28.0994 PRESSAVG: 584100 7.11319 -8.49355 227.474 -8.49355 57.7506 -51.9284 227.474 -51.9284 14.2579 GPRESSAVG: 584100 10.1026 -2.77553 225.654 -11.9988 62.8119 -56.5538 214.917 -48.8849 7.04237 ENERGY: 584100 2920.7734 12521.3005 6528.6048 267.3553 -120574.2484 1162.2960 0.0000 0.0000 31833.8512 -65340.0673 309.9933 -65117.1453 -65120.2273 310.9813 -257.3754 -241.7169 459385.0253 26.3739 26.6523 PRESSURE: 584150 225.777 -300.065 106.393 -300.065 -44.909 -260.524 106.393 -260.524 -220.695 GPRESSURE: 584150 308.815 -269.68 172.123 -268.638 -32.5364 -206.541 44.1045 -238.948 -291.062 PRESSAVG: 584150 -68.3242 157.964 -23.4674 157.964 -64.355 13.0139 -23.4674 13.0139 59.7531 GPRESSAVG: 584150 -69.6627 145.986 -25.2666 165.796 -65.7339 24.2971 -32.0968 21.6899 59.8309 ENERGY: 584150 2938.2583 12496.5062 6512.7200 260.8593 -120545.3120 1205.4937 0.0000 0.0000 31879.7704 -65251.7042 310.4404 -65031.0046 -65028.2301 310.2316 -13.2756 -4.9280 460247.9584 -24.3087 -25.1886 PRESSURE: 584200 308.367 -233.58 -10.9194 -233.58 45.3366 -9.49613 -10.9194 -9.49613 -149.365 GPRESSURE: 584200 306.686 -290.991 69.6872 -319.737 19.6458 -112.825 -77.6488 -1.7038 -54.3417 PRESSAVG: 584200 -3.93033 -119.894 -39.7563 -119.894 -43.0656 -19.2632 -39.7563 -19.2632 -57.1796 GPRESSAVG: 584200 0.505377 -111.496 -44.7943 -125.672 -46.9951 -16.6304 -25.2232 -28.5295 -55.5776 ENERGY: 584200 2871.7416 12525.4190 6487.5694 256.8252 -120827.9089 1479.0217 0.0000 0.0000 31886.9821 -65320.3500 310.5107 -65095.4308 -65106.4858 310.1828 68.1131 90.6634 459477.2857 -34.7252 -34.0224 PRESSURE: 584250 -244.384 -70.2714 194.875 -70.2714 -358.095 -74.7691 194.875 -74.7691 -42.3714 GPRESSURE: 584250 -258.386 -17.7014 155.632 -24.2837 -325.474 -99.7133 42.3687 -17.1695 -10.2519 PRESSAVG: 584250 97.5494 2.89608 -8.80614 2.89608 -3.53044 -72.456 -8.80614 -72.456 -4.24692 GPRESSAVG: 584250 91.2158 8.87006 -1.76873 5.48144 4.1963 -75.9118 -25.5399 -65.2143 -0.959327 ENERGY: 584250 2887.4278 12552.9570 6555.2943 265.4420 -120742.5995 1309.0244 0.0000 0.0000 31893.8063 -65278.6478 310.5771 -65056.2433 -65059.5527 310.4766 -214.9500 -198.0374 460434.9766 29.9240 31.4842 PRESSURE: 584300 78.1226 -211.996 -214.1 -211.996 502.039 -73.4813 -214.1 -73.4813 20.2621 GPRESSURE: 584300 149.488 -372.576 -222.613 -244.965 425.383 -122.531 -86.9497 -43.3057 131.528 PRESSAVG: 584300 62.5274 -21.6578 47.9989 -21.6578 33.3005 -164.561 47.9989 -164.561 50.8022 GPRESSAVG: 584300 70.503 -22.1537 45.9782 -14.9175 27.1647 -154.69 56.4442 -160.895 51.9377 ENERGY: 584300 2917.9690 12523.0816 6541.4048 263.2290 -121227.5002 1630.5727 0.0000 0.0000 32145.2099 -65206.0331 313.0252 -64984.3692 -64982.5944 311.0673 200.1413 235.4667 459772.1445 48.8767 49.8685 PRESSURE: 584350 429.531 -174.43 -41.9865 -174.43 -626.099 52.5242 -41.9865 52.5242 294.557 GPRESSURE: 584350 377.414 -215.117 -93.1601 -180.315 -538.928 42.0981 -135.39 34.2758 353.498 PRESSAVG: 584350 -1.6709 -33.0643 -107.138 -33.0643 3.78659 -103.01 -107.138 -103.01 -21.087 GPRESSAVG: 584350 2.44979 -36.2165 -109.576 -29.7953 0.930001 -112.46 -101.697 -107.024 -19.0242 ENERGY: 584350 2863.0787 12599.6492 6518.4276 265.8594 -120770.5339 1351.4885 0.0000 0.0000 31875.5394 -65296.4912 310.3992 -65071.9150 -65078.8774 311.6010 32.6629 63.9949 460262.3776 -6.3238 -5.2148 PRESSURE: 584400 -170.246 78.3416 173.196 78.3416 87.114 -16.737 173.196 -16.737 185.608 GPRESSURE: 584400 -127.125 -62.1852 -73.4823 54.362 165.206 -85.8743 245.149 -38.2022 170.354 PRESSAVG: 584400 25.141 -13.6422 114.55 -13.6422 -18.5124 -22.3629 114.55 -22.3629 -33.1651 GPRESSAVG: 584400 27.6297 -17.0247 109.394 -17.6845 -19.487 -23.787 101.802 -25.3574 -33.1577 ENERGY: 584400 2919.8474 12537.1269 6543.1307 259.6282 -120761.2256 1356.7593 0.0000 0.0000 31882.8158 -65261.9172 310.4701 -65037.0920 -65045.2839 310.5553 34.1587 69.4783 459625.9818 -8.8455 -8.3384 PRESSURE: 584450 202.951 113.324 -170.267 113.324 92.4573 4.82242 -170.267 4.82242 -141.524 GPRESSURE: 584450 222.809 -54.755 -74.6821 74.3637 136.554 1.76688 -116.418 77.6964 -159.454 PRESSAVG: 584450 75.8 -85.6289 -1.30129 -85.6289 -17.8563 44.3618 -1.30129 44.3618 95.6551 GPRESSAVG: 584450 69.943 -93.7899 2.62386 -85.1149 -15.9942 51.8973 7.65151 56.5407 90.0591 ENERGY: 584450 2889.4312 12477.9972 6584.0703 258.8353 -120614.2604 1272.6903 0.0000 0.0000 31996.9656 -65134.2704 311.5817 -64913.0244 -64907.8575 311.3771 51.2946 66.6366 459321.0877 51.1996 48.0026 PRESSURE: 584500 -413.077 454.307 -95.8072 454.307 144.665 210.751 -95.8072 210.751 -636.771 GPRESSURE: 584500 -255.69 399.948 -1.23069 348.426 119.494 170.817 -194.626 229.991 -651.447 PRESSAVG: 584500 -39.569 119.36 -0.798392 119.36 28.3992 -90.2514 -0.798392 -90.2514 0.245765 GPRESSAVG: 584500 -37.6892 117.358 -4.15547 112.632 28.5547 -94.6782 -5.13762 -96.3589 1.2821 TIMING: 584500 CPU: 2326.28, 0.030222/step Wall: 2326.28, 0.0302221/step, 1.40617 hours remaining, 81538 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: 584500 2895.3392 12509.6391 6586.4056 270.6631 -120776.1147 1240.7046 0.0000 0.0000 31986.9285 -65286.4345 311.4839 -65063.0754 -65061.5772 311.6174 -301.7276 -262.5477 458665.7291 -3.6413 -2.6175 PRESSURE: 584550 -128.562 -1.08681 214.173 -1.08681 80.6866 -141.842 214.173 -141.842 -174.117 GPRESSURE: 584550 -115.042 149.989 351.093 81.5539 130.653 20.8756 179.939 -118.485 -206.015 PRESSAVG: 584550 -7.3131 10.0582 -6.39392 10.0582 28.8255 -19.841 -6.39392 -19.841 -89.2544 GPRESSAVG: 584550 -10.9065 9.62712 -1.93997 16.1006 28.3155 -11.3651 -4.59019 -7.97296 -85.7064 ENERGY: 584550 2891.0597 12459.0983 6518.7810 257.0590 -120563.9935 1412.1860 0.0000 0.0000 31779.8072 -65246.0023 309.4670 -65020.4164 -65029.3335 311.0052 -73.9975 -63.4680 459716.2304 -22.5807 -22.7658 PRESSURE: 584600 349.636 -49.6177 -429.445 -49.6177 61.3408 265.273 -429.445 265.273 548.354 GPRESSURE: 584600 420.79 -146.851 -489.106 -42.961 223.413 217.559 -416.532 62.9702 440.359 PRESSAVG: 584600 -42.8092 -118.822 -34.0187 -118.822 -5.53744 22.7666 -34.0187 22.7666 105.275 GPRESSAVG: 584600 -33.4476 -119.566 -41.7395 -109.46 0.070638 13.3566 -29.2991 1.38988 98.931 ENERGY: 584600 2866.0266 12467.5288 6492.6847 254.0235 -120957.9329 1481.3154 0.0000 0.0000 32167.8504 -65228.5035 313.2457 -65010.0679 -64992.4331 311.8245 319.7768 361.5206 459311.0675 18.9761 21.8513 PRESSURE: 584650 21.39 -80.1707 362.206 -80.1707 -390.563 173.38 362.206 173.38 -77.8235 GPRESSURE: 584650 -62.1282 -134.17 227.314 -47.7087 -317.664 163.762 273.137 404.957 8.98145 PRESSAVG: 584650 122.416 -91.4418 -76.0608 -91.4418 -37.0683 -83.4491 -76.0608 -83.4491 -35.9507 GPRESSAVG: 584650 120.578 -97.2357 -78.1693 -110.432 -43.7054 -81.0067 -80.4632 -76.7534 -25.1699 ENERGY: 584650 2973.2370 12399.3467 6509.2349 251.3694 -120732.6993 1376.9274 0.0000 0.0000 31975.5624 -65247.0215 311.3732 -65027.7796 -65013.9411 310.7836 -148.9987 -123.6035 459587.0616 16.4657 17.2343 PRESSURE: 584700 80.9939 -66.9116 -302.518 -66.9116 -0.154053 -34.748 -302.518 -34.748 -67.7773 GPRESSURE: 584700 87.0121 22.5812 -225.582 -55.624 82.7141 -48.3375 -243.471 -89.3044 -74.2583 PRESSAVG: 584700 32.5876 -75.9814 23.8547 -75.9814 -54.9283 24.4457 23.8547 24.4457 -25.4332 GPRESSAVG: 584700 38.4251 -74.9468 30.8107 -67.2552 -55.8967 26.4501 20.5173 19.5957 -36.8652 ENERGY: 584700 2958.0514 12422.3072 6493.7906 259.3484 -120857.1932 1447.9338 0.0000 0.0000 32008.7344 -65267.0274 311.6963 -65040.0343 -65055.5399 311.5373 4.3542 31.8226 459500.7902 -15.9247 -18.1123 PRESSURE: 584750 129.869 15.7167 -192.194 15.7167 -306.077 18.9412 -192.194 18.9412 -59.1747 GPRESSURE: 584750 151.612 -38.9198 -82.8181 -160.886 -260.525 73.1357 -103.537 93.8864 -32.3114 PRESSAVG: 584750 -59.1812 -48.5807 -8.54456 -48.5807 -29.0681 -35.29 -8.54456 -35.29 -54.415 GPRESSAVG: 584750 -60.2044 -45.003 -11.6118 -63.6 -25.8519 -33.677 -7.0075 -35.504 -56.0861 ENERGY: 584750 2885.5667 12439.1766 6502.1051 254.2015 -120747.2986 1385.6127 0.0000 0.0000 31954.1956 -65326.4404 311.1652 -65107.8960 -65091.9683 311.8246 -78.4607 -47.0748 460050.0054 -47.5548 -47.3808 PRESSURE: 584800 31.8902 138.644 370.27 138.644 -74.287 -130.402 370.27 -130.402 -61.8018 GPRESSURE: 584800 70.2467 116.498 284.143 129.885 -131.346 -14.471 407.116 -75.4971 34.5433 PRESSAVG: 584800 13.8737 30.3507 -49.2825 30.3507 77.6986 -1.00077 -49.2825 -1.00077 4.51702 GPRESSAVG: 584800 18.0258 16.4234 -50.0833 45.4553 78.4712 4.08706 -55.1116 13.117 5.42449 ENERGY: 584800 2910.4816 12404.3053 6551.1504 272.9128 -120876.6377 1339.9298 0.0000 0.0000 32008.9898 -65388.8680 311.6988 -65168.4474 -65161.2967 311.4032 -34.7329 -8.8520 458015.0273 32.0297 33.9738 PRESSURE: 584850 -155.295 117.586 312.355 117.586 -27.6001 281.48 312.355 281.48 101.251 GPRESSURE: 584850 31.3804 79.4905 280.364 81.6982 -104.259 221.208 334.679 264.391 122.238 PRESSAVG: 584850 14.7126 -18.7889 163.981 -18.7889 128.101 -60.4028 163.981 -60.4028 -80.4397 GPRESSAVG: 584850 20.6976 -17.7429 155.535 -24.6204 116.107 -56.2599 168.318 -76.0875 -75.5185 ENERGY: 584850 2877.6566 12339.3119 6490.7764 266.0721 -120490.0870 1239.7517 0.0000 0.0000 31961.8478 -65314.6706 311.2397 -65095.4019 -65084.2505 311.2938 -27.2147 16.4529 459180.6228 20.7913 20.4287 PRESSURE: 584900 -221.347 -93.7848 -33.4935 -93.7848 -177.906 -183.556 -33.4935 -183.556 -195.029 GPRESSURE: 584900 -258.644 -45.9298 194.595 -139.225 -95.5799 -81.4297 -59.3017 -233.47 -195.325 PRESSAVG: 584900 15.7511 -51.2442 105.981 -51.2442 67.5031 29.698 105.981 29.698 -37.5852 GPRESSAVG: 584900 9.35156 -52.6378 115.294 -46.838 70.925 28.0766 123.511 31.7553 -41.2116 ENERGY: 584900 2896.9880 12418.1043 6496.7949 276.8779 -120742.4337 1334.2575 0.0000 0.0000 31989.4215 -65329.9896 311.5082 -65109.8493 -65099.8380 310.3853 -198.0940 -183.1830 459184.0863 15.2230 13.0216 PRESSURE: 584950 58.6369 -246.895 205.672 -246.895 583.357 -104.128 205.672 -104.128 327.185 GPRESSURE: 584950 75.2283 -141.083 150.849 -221.849 604.818 -95.7861 215.654 -104.16 402.191 PRESSAVG: 584950 -66.6055 59.1572 -36.3583 59.1572 -25.7502 -112.532 -36.3583 -112.532 -15.8561 GPRESSAVG: 584950 -63.9921 55.157 -45.1393 63.5254 -31.6358 -105.914 -40.45 -111.802 -10.9426 ENERGY: 584950 2787.3578 12407.2787 6471.7768 273.8997 -120371.7684 1210.6479 0.0000 0.0000 31791.5725 -65429.2350 309.5816 -65208.9583 -65204.1591 310.4337 323.0596 360.7455 458241.6843 -36.0706 -35.5235 WRITING COORDINATES TO DCD FILE AT STEP 585000 WRITING COORDINATES TO RESTART FILE AT STEP 585000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 585000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 585000 -224.093 -168.787 71.7733 -168.787 231.834 -15.8795 71.7733 -15.8795 26.894 GPRESSURE: 585000 -176.548 -158.01 127.77 -218.915 202.823 -31.9887 55.0925 -132.432 46.656 PRESSAVG: 585000 82.0152 -86.6288 6.02068 -86.6288 56.4389 -2.93807 6.02068 -2.93807 11.0382 GPRESSAVG: 585000 84.5573 -92.5061 12.168 -94.8037 55.7346 -0.288269 6.69695 -11.8787 4.32982 TIMING: 585000 CPU: 2341.04, 0.0295077/step Wall: 2341.04, 0.0295077/step, 1.36883 hours remaining, 81680 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: 585000 2829.0325 12519.1348 6543.8828 273.0763 -120977.4707 1424.0873 0.0000 0.0000 31919.0654 -65469.1915 310.8231 -65246.8142 -65251.2126 310.1107 11.5452 24.3101 458477.5609 49.8308 48.2072 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 585000 PRESSURE: 585050 59.9662 -8.6136 -171.068 -8.6136 334.903 98.048 -171.068 98.048 383.31 GPRESSURE: 585050 70.9726 116.637 -108.185 -122.92 500.791 229.456 -235.007 -88.2933 287.976 PRESSAVG: 585050 23.8522 -88.7725 -24.1901 -88.7725 -7.97498 129.172 -24.1901 129.172 4.10523 GPRESSAVG: 585050 15.8346 -89.2162 -32.705 -85.1337 -5.11852 128.839 -30.2935 128.117 6.94477 ENERGY: 585050 2904.2320 12354.6566 6512.2421 253.1044 -120980.7939 1674.2858 0.0000 0.0000 31770.0473 -65512.2256 309.3720 -65291.4559 -65289.9850 309.7226 259.3931 286.5797 458167.7614 6.6608 5.8869 PRESSURE: 585100 120.305 21.3201 -257.517 21.3201 -158.208 117.841 -257.517 117.841 -31.9942 GPRESSURE: 585100 171.875 -57.8638 -268.736 118.883 -229.521 155.352 -127.931 32.4786 95.7751 PRESSAVG: 585100 9.37619 -48.4275 -190.147 -48.4275 -5.05151 70.8725 -190.147 70.8725 -47.2639 GPRESSAVG: 585100 14.731 -54.2387 -196.324 -45.1603 -13.1368 66.6783 -189.156 78.6684 -44.9738 ENERGY: 585100 2850.8339 12330.4536 6540.4425 251.8322 -120970.5915 1436.5275 0.0000 0.0000 31992.2862 -65568.2156 311.5361 -65347.7729 -65342.5354 309.6597 -23.2991 12.7097 458072.5360 -14.3131 -14.4599 PRESSURE: 585150 6.10217 -4.28116 -33.204 -4.28116 151.266 -263.722 -33.204 -263.722 98.207 GPRESSURE: 585150 -2.26374 11.1219 9.93268 -179.292 118.826 -191.159 2.67387 -216.181 142.643 PRESSAVG: 585150 12.6027 -16.1369 -139.509 -16.1369 -97.4344 103.9 -139.509 103.9 -61.2167 GPRESSAVG: 585150 0.700268 -11.169 -134.797 -18.8014 -90.2906 113.127 -131.612 103.706 -59.4433 ENERGY: 585150 2905.1136 12405.2717 6478.8198 261.2733 -120986.6036 1530.8478 0.0000 0.0000 31802.0781 -65603.1993 309.6839 -65379.2699 -65387.8810 309.3987 85.1918 86.4017 458170.2690 -48.6828 -49.6779 PRESSURE: 585200 -314.687 -69.3442 56.761 -69.3442 164.958 147.812 56.761 147.812 -649.301 GPRESSURE: 585200 -353.854 -24.4207 -78.3323 16.07 203.524 37.5107 78.8167 133.543 -611.459 PRESSAVG: 585200 -28.6683 -23.3601 141.661 -23.3601 37.781 106.298 141.661 106.298 136.076 GPRESSAVG: 585200 -28.592 -18.5254 146.31 -23.7986 40.1452 96.6576 122.957 101.995 132.35 ENERGY: 585200 2927.0085 12569.2653 6526.8023 277.6420 -120628.2385 1021.1963 0.0000 0.0000 31520.8019 -65785.5222 306.9449 -65563.2964 -65565.2375 309.2039 -266.3434 -253.9296 458650.3492 48.3964 47.9676 PRESSURE: 585250 -437.805 -248.198 114.271 -248.198 90.9941 230.517 114.271 230.517 -38.3105 GPRESSURE: 585250 -301.562 -254.149 80.0788 -264.86 -3.20859 234.89 246.464 177.587 -17.5448 PRESSAVG: 585250 -42.6014 -74.6408 -126.2 -74.6408 -4.1786 116.542 -126.2 116.542 -59.6031 GPRESSAVG: 585250 -36.3811 -77.4089 -130.778 -75.7967 -9.53106 115.795 -112.279 120.387 -61.9955 ENERGY: 585250 2931.7852 12502.6822 6562.8918 281.6717 -120935.5145 1302.1726 0.0000 0.0000 31468.9258 -65885.3851 306.4397 -65660.3958 -65677.7352 308.0144 -128.3737 -107.4386 458886.0015 -35.4610 -35.9692 PRESSURE: 585300 -291.41 -71.6326 441.225 -71.6326 215.151 17.7586 441.225 17.7586 98.8808 GPRESSURE: 585300 -243.957 -61.9025 172.636 34.841 181.61 74.6585 426.936 70.4865 108.816 PRESSAVG: 585300 -18.6505 -101.46 147.768 -101.46 14.5621 18.6524 147.768 18.6524 -20.7043 GPRESSAVG: 585300 -8.80819 -115.735 143.322 -100.072 9.02823 20.8682 144.684 13.6629 -26.9014 ENERGY: 585300 2854.5250 12459.0051 6544.8119 283.1434 -120998.9110 1368.4487 0.0000 0.0000 31742.4182 -65746.5588 309.1029 -65531.9577 -65511.8345 308.7715 7.5405 15.4896 458680.7098 -8.2642 -8.8938 PRESSURE: 585350 133.62 315.424 79.8756 315.424 -12.9734 15.7753 79.8756 15.7753 -92.7884 GPRESSURE: 585350 66.4197 271.841 10.8572 277.878 77.9898 85.2634 72.9135 89.228 -57.2133 PRESSAVG: 585350 -53.2035 -80.5381 -6.9094 -80.5381 -10.0785 158.524 -6.9094 158.524 -9.91018 GPRESSAVG: 585350 -62.9539 -85.6421 -11.931 -70.5057 -5.27704 159.622 -1.67651 171.456 -1.07619 ENERGY: 585350 2912.2220 12498.9303 6489.3008 277.5619 -121080.6089 1545.4736 0.0000 0.0000 31821.4701 -65535.6502 309.8727 -65313.8060 -65319.3711 309.9096 9.2862 29.0654 458499.2543 -24.3974 -23.1024 PRESSURE: 585400 -192.023 55.2606 246.998 55.2606 -399.882 202.039 246.998 202.039 -114.478 GPRESSURE: 585400 -62.1101 -59.6382 244.132 189.715 -423.737 280.05 337.264 14.6077 -103.241 PRESSAVG: 585400 -46.467 -45.6903 64.8262 -45.6903 65.0303 190.103 64.8262 190.103 24.6275 GPRESSAVG: 585400 -37.5599 -43.6937 86.5872 -48.6745 64.8669 183.427 61.7494 191.117 17.2701 ENERGY: 585400 2950.6322 12506.9772 6594.5455 237.1507 -121001.3088 1353.6716 0.0000 0.0000 31701.2053 -65657.1264 308.7016 -65435.9012 -65436.1314 309.2152 -235.4610 -196.3629 458729.2454 14.3969 14.8590 PRESSURE: 585450 -380.38 31.6237 110.092 31.6237 -364.641 172.712 110.092 172.712 -358.908 GPRESSURE: 585450 -397.216 87.2305 64.648 34.987 -257.732 119.538 62.4077 201.246 -394.083 PRESSAVG: 585450 50.3325 8.24695 -25.4 8.24695 -11.0857 137.792 -25.4 137.792 -50.2859 GPRESSAVG: 585450 45.6152 14.023 -26.1158 10.7995 -18.0847 146.792 -33.1655 123.844 -43.2876 ENERGY: 585450 2907.4797 12431.7081 6568.1869 274.0941 -121212.7093 1399.2570 0.0000 0.0000 32079.1488 -65552.8347 312.3819 -65332.1475 -65328.8254 310.1735 -367.9764 -349.6772 458981.1306 -3.6797 -5.2524 PRESSURE: 585500 -132.432 -130.145 -290.544 -130.145 -177.07 -129.552 -290.544 -129.552 2.86256 GPRESSURE: 585500 -23.2425 -32.4798 -328.365 -171.791 -168.542 -53.1785 -335.045 -50.0355 -65.7044 PRESSAVG: 585500 119.471 15.5299 -30.2563 15.5299 39.0885 152.996 -30.2563 152.996 -9.00908 GPRESSAVG: 585500 117.611 17.8973 -43.0669 13.8244 42.4673 146.413 -17.5427 160.161 -6.95904 TIMING: 585500 CPU: 2355.75, 0.0294296/step Wall: 2355.75, 0.0294296/step, 1.36112 hours remaining, 81541 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: 585500 2865.9410 12439.5077 6569.7075 267.7298 -120781.2144 1364.6151 0.0000 0.0000 31806.6711 -65467.0422 309.7286 -65245.5334 -65246.6222 310.2591 -102.2132 -85.8298 458760.0636 49.8503 51.0397 PRESSURE: 585550 34.7521 -271.795 158.502 -271.795 -194.316 101.783 158.502 101.783 -157.489 GPRESSURE: 585550 147.906 -213.318 223.472 -146.194 -244.118 88.1465 34.038 27.7343 -85.6253 PRESSAVG: 585550 27.1454 14.9132 -53.4772 14.9132 -39.3009 102.16 -53.4772 102.16 -83.2779 GPRESSAVG: 585550 30.7468 17.9981 -48.1387 9.65893 -37.581 102.863 -58.8867 90.2567 -89.8418 ENERGY: 585550 2949.4660 12425.0819 6546.4263 289.9277 -120856.7673 1425.1031 0.0000 0.0000 31853.5248 -65367.2374 310.1849 -65148.7732 -65133.2533 310.5777 -105.6844 -60.6124 457792.1081 -31.8111 -32.2253 PRESSURE: 585600 -2.9815 -209.695 42.2177 -209.695 -145.64 139.579 42.2177 139.579 85.733 GPRESSURE: 585600 27.6374 -180.915 84.0708 -343.458 -230.347 127.595 -14.1851 71.524 208.242 PRESSAVG: 585600 -47.0869 27.6708 -29.0317 27.6708 111.329 80.29 -29.0317 80.29 -46.9273 GPRESSAVG: 585600 -48.949 29.832 -24.1256 29.1184 104.556 75.0575 -23.9825 75.1976 -37.0318 ENERGY: 585600 2911.9328 12392.4282 6510.5517 256.9984 -120650.0670 1222.9128 0.0000 0.0000 31962.8800 -65392.3630 311.2497 -65171.2487 -65168.5545 311.0829 -20.9627 1.8444 457519.6319 5.7715 6.1916 PRESSURE: 585650 58.4608 -215.635 52.5246 -215.635 -252.763 94.8414 52.5246 94.8414 193.624 GPRESSURE: 585650 49.1522 -109.944 90.254 -182.814 -143.762 28.229 76.021 51.5683 136.518 PRESSAVG: 585650 118.575 31.7516 35.1222 31.7516 0.713503 67.4295 35.1222 67.4295 -2.62384 GPRESSAVG: 585650 105.57 31.8195 22.2052 23.0958 9.27029 68.6787 31.1423 74.3312 -6.14358 ENERGY: 585650 2865.0641 12456.4025 6566.0794 258.1771 -120798.5662 1136.2777 0.0000 0.0000 31956.8453 -65559.7202 311.1910 -65339.3614 -65338.5647 309.7513 -0.2261 13.9692 459165.2113 38.8882 36.2321 PRESSURE: 585700 63.6717 -88.986 207.303 -88.986 -390.783 226.951 207.303 226.951 136.72 GPRESSURE: 585700 137.328 -87.6656 232.631 -99.9884 -358.239 231.061 320.722 159.257 84.4783 PRESSAVG: 585700 13.7992 -51.4237 -44.4604 -51.4237 8.77939 77.6385 -44.4604 77.6385 -31.8274 GPRESSAVG: 585700 25.4926 -67.5799 -32.3122 -41.5778 7.13144 73.867 -49.8129 73.2466 -42.4319 ENERGY: 585700 2837.9385 12359.6552 6538.7390 271.7425 -120975.7816 1471.2174 0.0000 0.0000 31939.1177 -65557.3713 311.0183 -65339.7907 -65330.0657 309.3554 -63.4637 -45.4773 458503.3135 -3.0829 -3.2693 PRESSURE: 585750 -40.8566 -171.543 41.6076 -171.543 -271.876 -52.2033 41.6076 -52.2033 109.589 GPRESSURE: 585750 -102.322 -281.258 -9.06807 -85.9026 -263.193 50.551 46.2884 -52.9952 235.235 PRESSAVG: 585750 10.653 -34.9453 -80.6896 -34.9453 95.6608 63.8454 -80.6896 63.8454 -4.27718 GPRESSAVG: 585750 8.183 -30.2259 -82.9239 -27.3086 92.5689 66.0761 -75.2436 65.7548 1.73565 ENERGY: 585750 2856.5528 12484.5820 6575.3576 261.9669 -120887.9747 1504.3889 0.0000 0.0000 31700.7175 -65504.4092 308.6968 -65281.8825 -65288.5848 309.5613 -67.7146 -43.4266 459135.3178 34.0122 34.1625 PRESSURE: 585800 -407.35 -171.384 286.479 -171.384 -221.13 61.4354 286.479 61.4354 217.506 GPRESSURE: 585800 -340.068 -89.8838 331.496 -222.722 -168.289 41.6401 152.493 40.0894 178.261 PRESSAVG: 585800 -87.9053 55.9982 19.0509 55.9982 -147.451 -117.73 19.0509 -117.73 41.659 GPRESSAVG: 585800 -85.6084 66.1705 5.7011 53.7757 -148.69 -102.975 20.5546 -118.991 37.2841 ENERGY: 585800 2872.3342 12442.3190 6547.4756 268.2550 -120570.2680 1214.0736 0.0000 0.0000 31803.5896 -65422.2210 309.6986 -65204.8839 -65190.0902 309.5990 -136.9915 -110.0320 459493.0296 -64.5656 -65.6715 PRESSURE: 585850 30.3893 249.632 26.8483 249.632 582.115 -262.142 26.8483 -262.142 189.776 GPRESSURE: 585850 121.475 111.01 21.1991 65.3199 575.279 -364.057 112.828 -83.3726 206.035 PRESSAVG: 585850 23.5428 -31.9183 63.0167 -31.9183 -36.7737 -13.7729 63.0167 -13.7729 -58.7419 GPRESSAVG: 585850 27.2206 -29.7503 70.99 -38.6774 -31.6013 -16.67 53.2914 -7.88558 -68.6172 ENERGY: 585850 2931.8449 12491.4279 6558.4384 269.3732 -121156.5528 1612.1465 0.0000 0.0000 31911.2650 -65382.0568 310.7471 -65157.3453 -65170.7661 310.9753 267.4270 300.9297 459041.6787 -23.9910 -24.3326 PRESSURE: 585900 83.5254 -228.229 29.3282 -228.229 -155.812 -88.09 29.3282 -88.09 -164.348 GPRESSURE: 585900 80.4297 -232.853 -102.857 -105.052 4.2178 -103.198 36.9921 -113.661 -208.264 PRESSAVG: 585900 -19.1053 -37.9226 50.4666 -37.9226 -29.5579 -44.2245 50.4666 -44.2245 -116.971 GPRESSAVG: 585900 -11.7009 -45.1457 47.2259 -35.4722 -32.9715 -39.5938 45.8258 -51.9261 -118.213 ENERGY: 585900 2917.3522 12314.1113 6521.0899 250.0602 -120441.9017 1195.8681 0.0000 0.0000 31865.7891 -65377.6308 310.3043 -65159.2927 -65150.1056 310.2846 -78.8781 -41.2054 458722.0228 -55.2113 -54.2952 PRESSURE: 585950 287.562 31.8543 43.9022 31.8543 325.431 -1.89122 43.9022 -1.89122 275.594 GPRESSURE: 585950 273.362 55.3233 29.0131 65.6311 412.875 1.28274 174.241 -34.953 276.96 PRESSAVG: 585950 -10.1598 24.7982 -33.203 24.7982 53.5364 -23.139 -33.203 -23.139 32.4658 GPRESSAVG: 585950 -16.4525 21.6287 -37.856 31.7088 52.9808 -26.1594 -20.2872 -16.0232 33.4343 ENERGY: 585950 2836.8785 12339.8987 6524.7993 268.5695 -121042.9349 1545.8244 0.0000 0.0000 32014.3592 -65512.6053 311.7510 -65289.6364 -65297.0051 310.7261 296.1955 321.0655 457252.2770 25.2808 23.3208 WRITING COORDINATES TO DCD FILE AT STEP 586000 WRITING COORDINATES TO RESTART FILE AT STEP 586000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 586000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 586000 -82.0771 -84.1754 -26.4591 -84.1754 -156.06 -153.661 -26.4591 -153.661 209.421 GPRESSURE: 586000 -144.951 -121.253 -7.11543 -27.4022 -54.2594 -177.835 65.2178 -86.1016 228.347 PRESSAVG: 586000 -9.47333 -103.529 113.899 -103.529 -80.5751 4.05414 113.899 4.05414 93.7529 GPRESSAVG: 586000 -12.8984 -94.3566 122.202 -108.106 -77.771 5.05403 110.491 14.9673 91.7945 TIMING: 586000 CPU: 2370.65, 0.0298012/step Wall: 2370.65, 0.0298012/step, 1.37417 hours remaining, 81641 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: 586000 2789.8160 12477.5284 6500.5783 275.1544 -120819.2272 1380.7404 0.0000 0.0000 31757.0986 -65638.3112 309.2459 -65417.4699 -65418.3929 310.4825 -9.5719 9.7123 458513.4139 1.2348 0.3750 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 586000 PRESSURE: 586050 343.885 -154.065 267.172 -154.065 -332.769 -72.373 267.172 -72.373 142.974 GPRESSURE: 586050 252.561 -114.173 139.273 -174.137 -96.1496 -60.575 47.4502 -49.3066 59.2405 PRESSAVG: 586050 64.6949 -75.0569 28.3941 -75.0569 82.5168 -89.8836 28.3941 -89.8836 10.9337 GPRESSAVG: 586050 63.296 -75.3567 18.9883 -85.2732 83.5913 -87.7561 22.6702 -93.2348 6.03352 ENERGY: 586050 2851.3059 12390.4855 6491.8657 238.8271 -120626.7955 1443.6357 0.0000 0.0000 31501.5207 -65709.1549 306.7571 -65489.3886 -65489.5733 309.5193 51.3633 71.8839 458379.4239 52.7152 50.9736 PRESSURE: 586100 -327.553 -210.128 105.131 -210.128 497.52 163.015 105.131 163.015 -247.958 GPRESSURE: 586100 -208.485 -232.588 58.0235 -74.5891 333.77 138.569 63.7253 139.165 -169.907 PRESSAVG: 586100 74.7159 -118.966 34.0385 -118.966 -14.1055 90.5544 34.0385 90.5544 -20.9383 GPRESSAVG: 586100 66.9226 -116.396 40.859 -123.872 -11.3678 90.3488 39.8251 75.6413 -20.4694 ENERGY: 586100 2894.6304 12264.0745 6519.0241 275.3732 -120850.9551 1331.1744 0.0000 0.0000 31982.8207 -65583.8579 311.4439 -65363.5516 -65366.6240 309.4244 -25.9971 -14.8740 457369.9649 13.2240 11.6951 PRESSURE: 586150 380.507 146.478 -58.6909 146.478 156.983 -439.163 -58.6909 -439.163 1.72208 GPRESSURE: 586150 329.997 105.804 -144.851 21.9409 247.477 -343.638 -36.9478 -360.244 -20.2259 PRESSAVG: 586150 93.4378 -17.4764 91.2112 -17.4764 -37.7923 -121.256 91.2112 -121.256 -35.5045 GPRESSAVG: 586150 92.8681 -22.6113 94.873 -5.1093 -44.7084 -121.014 80.03 -98.5557 -34.3401 ENERGY: 586150 2773.7615 12404.5773 6540.8926 274.1149 -121008.2881 1358.2073 0.0000 0.0000 31920.4488 -65736.2856 310.8366 -65518.6112 -65512.6092 309.8974 179.7373 185.7494 458011.6236 6.7136 4.6065 PRESSURE: 586200 -262.477 -80.6278 -73.6743 -80.6278 -95.2879 -13.2299 -73.6743 -13.2299 -296.323 GPRESSURE: 586200 -174.831 -194.579 -92.6778 25.0506 -38.1266 39.9441 10.3771 58.6905 -301.218 PRESSAVG: 586200 2.03276 -109.347 139.088 -109.347 51.8504 -44.8811 139.088 -44.8811 -21.4834 GPRESSAVG: 586200 4.99633 -105.339 140.311 -106.314 53.015 -37.4387 137.067 -66.1435 -30.922 ENERGY: 586200 2891.5794 12332.1594 6521.8458 245.8376 -120856.8000 1276.7099 0.0000 0.0000 31906.4472 -65682.2206 310.7002 -65459.5022 -65469.6418 309.6996 -218.0295 -171.3918 457757.0362 10.7999 9.0298 PRESSURE: 586250 -125.826 -172.823 -134.878 -172.823 -89.2925 -76.3056 -134.878 -76.3056 40.9895 GPRESSURE: 586250 -48.2844 -63.7311 -103.148 -150.766 -134.423 -137.404 -80.4858 -57.056 137.209 PRESSAVG: 586250 -98.6929 -119.958 195.841 -119.958 20.4071 -17.2158 195.841 -17.2158 84.493 GPRESSAVG: 586250 -90.5937 -124.094 189.025 -119.274 11.6778 -20.6126 199.908 -3.55338 88.3171 ENERGY: 586250 2866.9940 12295.6697 6511.8007 287.6251 -120443.3224 1209.4497 0.0000 0.0000 31376.2685 -65895.5147 305.5374 -65676.3417 -65674.7752 308.6042 -58.0431 -15.1662 458507.2971 2.0691 3.1337 PRESSURE: 586300 60.5878 148.415 286.316 148.415 -514.17 110.57 286.316 110.57 101.996 GPRESSURE: 586300 72.5826 163.158 383.423 106.483 -474.76 93.203 198.193 204.658 139.999 PRESSAVG: 586300 12.9153 0.535126 15.7225 0.535126 6.29754 43.2619 15.7225 43.2619 8.16409 GPRESSAVG: 586300 8.17316 -1.154 10.6634 6.81221 4.41971 30.7061 11.8999 37.4239 22.4816 ENERGY: 586300 2855.9196 12344.9997 6583.9497 266.5545 -120748.1033 1214.3210 0.0000 0.0000 31538.9249 -65943.4339 307.1213 -65724.6947 -65725.3428 307.8304 -117.1954 -87.3930 458304.7087 9.1256 11.6915 PRESSURE: 586350 -260.121 11.1527 -110.369 11.1527 -500.761 -141.607 -110.369 -141.607 -587.252 GPRESSURE: 586350 -241.601 -87.1222 -32.4484 71.7974 -455.192 71.8106 -44.5639 -6.46169 -530.188 PRESSAVG: 586350 -68.271 39.1552 91.7842 39.1552 -45.5536 18.0418 91.7842 18.0418 9.70386 GPRESSAVG: 586350 -66.0621 37.1009 99.8706 25.8566 -39.9486 27.1968 101.606 18.057 4.66263 ENERGY: 586350 2862.4495 12426.9291 6471.3824 251.6021 -120799.4878 1314.3204 0.0000 0.0000 31672.3520 -65800.4522 308.4206 -65578.9138 -65588.0929 307.4500 -449.3779 -408.9934 458728.5256 -34.7069 -33.7827 LDB: TIME 2388.08 LOAD: AVG 2.57237 MAX 2.69259 PROXIES: TOTAL 426 MAXPE 7 MAXPATCH 8 None 0.655905 LDB: TIME 2388.08 LOAD: AVG 2.57237 MAX 2.6224 PROXIES: TOTAL 446 MAXPE 9 MAXPATCH 9 Refine 0.655905 PRESSURE: 586400 505.373 -28.3829 -37.5619 -28.3829 108.546 129.944 -37.5619 129.944 -392.703 GPRESSURE: 586400 399.442 -60.7167 -21.635 161.077 183.61 274.538 -163.812 85.3021 -259.07 PRESSAVG: 586400 -20.3042 -13.6611 -9.56244 -13.6611 -6.16867 149.856 -9.56244 149.856 37.4709 GPRESSAVG: 586400 -23.1859 -9.77321 0.866349 -10.7898 -4.12684 146.581 -26.8641 157.37 41.4236 ENERGY: 586400 2853.0100 12367.7189 6528.9276 258.2555 -120867.4547 1259.9248 0.0000 0.0000 31866.2829 -65733.3351 310.3091 -65511.6195 -65519.1539 308.9989 73.7389 107.9939 457920.2055 3.6660 4.7036 PRESSURE: 586450 110.965 -43.1029 105.811 -43.1029 -138.639 32.3089 105.811 32.3089 75.1744 GPRESSURE: 586450 260.813 -93.829 38.1391 -129.743 -128.26 54.3444 104.666 143.58 -67.0295 PRESSAVG: 586450 -33.6965 -45.627 144.66 -45.627 -35.7094 6.65694 144.66 6.65694 -15.1618 GPRESSAVG: 586450 -30.9591 -47.882 140.546 -49.0126 -33.005 6.47436 143.463 3.2682 -19.3901 ENERGY: 586450 2882.3870 12408.4866 6548.6749 257.5572 -121046.6927 1422.7157 0.0000 0.0000 31721.5109 -65805.3604 308.8993 -65581.2149 -65594.7163 309.4796 15.8335 21.8412 458494.4417 -28.1892 -27.7847 PRESSURE: 586500 -106.156 -104.627 94.5904 -104.627 -14.2753 24.2682 94.5904 24.2682 60.3283 GPRESSURE: 586500 -18.6959 -159.459 72.8313 68.3408 37.3793 139.455 411.827 77.477 9.96339 PRESSAVG: 586500 79.202 -22.1691 12.2749 -22.1691 22.4897 21.9746 12.2749 21.9746 -13.5619 GPRESSAVG: 586500 85.8604 -35.9498 10.3332 -13.7038 27.3608 18.0983 16.3037 25.8467 -16.3693 TIMING: 586500 CPU: 2384.76, 0.0282218/step Wall: 2384.76, 0.0282218/step, 1.29742 hours remaining, 81539 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: 586500 2904.6137 12389.4417 6541.7529 265.4971 -121042.8269 1328.8135 0.0000 0.0000 31855.2967 -65757.4114 310.2021 -65537.4450 -65535.3263 310.0080 -20.0345 9.5489 458567.5371 29.3766 32.2840 PRESSURE: 586550 383.498 -177.013 -97.8509 -177.013 -236.798 142.435 -97.8509 142.435 -309.415 GPRESSURE: 586550 282.572 -161.781 -0.415134 -94.0059 -237.76 186.299 -71.8156 188.346 -98.5569 PRESSAVG: 586550 -113.881 -26.9277 -51.046 -26.9277 11.3306 86.7664 -51.046 86.7664 -50.4794 GPRESSAVG: 586550 -122.926 -20.5994 -46.8573 -18.6605 13.2884 87.1906 -53.6917 79.4562 -35.9159 ENERGY: 586550 2920.5942 12332.9612 6531.2833 281.6505 -121044.1599 1441.2715 0.0000 0.0000 31784.6222 -65751.7771 309.5139 -65528.2644 -65536.5210 309.4663 -54.2380 -17.9150 460064.8348 -51.0101 -48.5179 PRESSURE: 586600 -280.14 243.781 -256.528 243.781 -364.95 -88.9973 -256.528 -88.9973 363.158 GPRESSURE: 586600 -138.788 367.152 -388.739 137.521 -348.061 -7.1111 -305.432 18.1702 337.591 PRESSAVG: 586600 -37.6492 39.1063 2.89693 39.1063 -25.1213 93.2083 2.89693 93.2083 60.6492 GPRESSAVG: 586600 -33.9542 43.4638 -10.9015 28.4811 -21.7091 88.2945 5.35077 98.1012 52.6466 ENERGY: 586600 2885.9638 12532.4634 6486.0881 263.3039 -120994.6982 1511.1415 0.0000 0.0000 31654.3327 -65661.4049 308.2452 -65437.7471 -65444.5285 309.5997 -93.9773 -49.7531 460421.9299 -0.7071 -1.0056 PRESSURE: 586650 -614.815 155.313 116.646 155.313 -328.444 -13.0883 116.646 -13.0883 -280.847 GPRESSURE: 586650 -618.332 50.8343 190.613 114.892 -340.035 67.4894 252.054 -38.1276 -234.258 PRESSAVG: 586650 39.943 -12.5869 16.2253 -12.5869 -39.8127 28.8312 16.2253 28.8312 -9.55416 GPRESSAVG: 586650 34.1085 -22.3745 31.6476 -12.8509 -41.6608 42.7528 8.79254 28.3967 -6.30488 ENERGY: 586650 2945.6744 12386.4358 6445.6797 245.2188 -121009.2334 1533.4524 0.0000 0.0000 31831.4969 -65621.2755 309.9704 -65402.4780 -65389.2856 309.0855 -408.0354 -397.5415 461000.7610 -3.1413 -4.6191 PRESSURE: 586700 62.8714 39.4814 21.4635 39.4814 501.077 128.483 21.4635 128.483 -141.716 GPRESSURE: 586700 85.9417 199.92 24.3455 57.0847 487.437 165.084 92.5367 -35.2198 -95.1893 PRESSAVG: 586700 -29.3694 -26.5568 56.4047 -26.5568 22.5136 65.7298 56.4047 65.7298 111.304 GPRESSAVG: 586700 -27.8078 -12.8989 53.421 -23.0319 22.3213 71.4551 70.1088 57.7456 107.891 ENERGY: 586700 2870.5020 12465.2764 6565.1275 254.0807 -120982.6753 1497.1077 0.0000 0.0000 31779.3654 -65551.2157 309.4627 -65330.1966 -65325.4515 309.8867 140.7441 159.3963 460594.4211 34.8161 34.1349 PRESSURE: 586750 -251.083 2.86426 -20.9382 2.86426 219.177 -4.37976 -20.9382 -4.37976 1.88304 GPRESSURE: 586750 -230.635 126.621 -61.2799 14.8248 292.718 -80.8891 9.44643 -50.2372 9.14987 PRESSAVG: 586750 83.5741 111.67 21.5808 111.67 40.3846 -41.3223 21.5808 -41.3223 -46.6864 GPRESSAVG: 586750 87.3985 114.859 17.838 113.114 32.9953 -44.1519 20.4376 -38.3024 -52.9346 ENERGY: 586750 2874.4707 12466.6310 6572.7288 280.3007 -121099.3956 1497.9447 0.0000 0.0000 31837.1444 -65570.1754 310.0253 -65346.7164 -65349.1562 309.3264 -10.0075 23.7445 459402.9374 25.7575 22.4864 PRESSURE: 586800 -114.522 -59.2496 -100.839 -59.2496 48.0222 -158.997 -100.839 -158.997 263.964 GPRESSURE: 586800 -76.5601 -278.105 -0.448892 -33.5023 85.7563 -183.708 -193.591 -3.05324 282.778 PRESSAVG: 586800 -71.2242 26.2018 53.7737 26.2018 -8.78087 114.738 53.7737 114.738 -81.7015 GPRESSAVG: 586800 -71.7621 12.1409 52.8392 28.7703 -10.6968 108.484 46.2693 113.718 -78.6474 ENERGY: 586800 2971.3602 12525.0497 6528.1582 276.7317 -120990.6658 1313.6177 0.0000 0.0000 31827.2327 -65548.5156 309.9288 -65329.3078 -65317.4172 310.1617 65.8213 97.3248 459985.2976 -53.9022 -53.7021 PRESSURE: 586850 -75.6217 -75.9185 -14.1287 -75.9185 84.8901 110.409 -14.1287 110.409 -635.775 GPRESSURE: 586850 -88.6031 -22.0217 -1.41455 6.89786 110.349 255.282 125.296 26.3624 -528.63 PRESSAVG: 586850 21.8527 -78.2685 -56.9038 -78.2685 -26.1757 -94.1146 -56.9038 -94.1146 55.3261 GPRESSAVG: 586850 23.7795 -78.1959 -57.0614 -79.3393 -28.4163 -88.9538 -43.6487 -95.9466 56.3076 ENERGY: 586850 2998.3811 12520.6106 6538.2920 261.8957 -121102.5643 1452.2409 0.0000 0.0000 31831.8444 -65499.2996 309.9737 -65276.5693 -65279.7938 310.7457 -208.8357 -168.9611 459071.6312 17.0010 17.2236 PRESSURE: 586900 185.356 140.888 156.549 140.888 -410.069 -63.6969 156.549 -63.6969 145.849 GPRESSURE: 586900 109.107 118.534 165.391 30.6825 -222.21 29.5975 28.5535 -108.468 117.444 PRESSAVG: 586900 22.2822 7.4248 48.7504 7.4248 15.0511 -44.3155 48.7504 -44.3155 94.337 GPRESSAVG: 586900 24.8578 3.10255 60.2012 14.0236 23.346 -51.6762 41.8401 -33.1041 91.7848 ENERGY: 586900 2885.1595 12472.7065 6503.7779 265.1797 -120693.1895 1263.5878 0.0000 0.0000 31762.9236 -65539.8544 309.3026 -65316.7997 -65320.4999 309.9296 -26.2879 1.4469 458547.0646 43.8901 46.6629 PRESSURE: 586950 241.883 -179.328 189.074 -179.328 285.25 -260.09 189.074 -260.09 -104.176 GPRESSURE: 586950 208.323 -95.6137 157.493 -120.829 328.357 -269.859 123.937 -262.204 -77.0788 PRESSAVG: 586950 12.0725 46.2928 66.676 46.2928 -5.04443 15.7575 66.676 15.7575 -44.2638 GPRESSAVG: 586950 12.075 49.7707 60.8727 47.7417 -4.21891 14.3973 67.6197 12.4301 -38.5652 ENERGY: 586950 2910.4300 12616.9774 6496.1869 305.6738 -121131.0819 1462.9145 0.0000 0.0000 31774.0728 -65564.8265 309.4112 -65340.0424 -65349.1525 309.7009 140.9857 153.2004 457947.7804 -12.4119 -10.2364 WRITING COORDINATES TO DCD FILE AT STEP 587000 WRITING COORDINATES TO RESTART FILE AT STEP 587000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 587000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 587000 270.949 -65.0559 119.764 -65.0559 -263.379 -22.7696 119.764 -22.7696 307.973 GPRESSURE: 587000 276.607 99.508 195.049 -192.905 -213.91 -2.76551 150.717 158.619 359.918 PRESSAVG: 587000 25.1678 -43.1753 -24.7356 -43.1753 173.947 -95.7681 -24.7356 -95.7681 48.2163 GPRESSAVG: 587000 30.18 -33.9582 -18.3332 -52.9206 182.638 -85.729 -39.3189 -103.11 39.0772 TIMING: 587000 CPU: 2398.94, 0.0283539/step Wall: 2398.94, 0.0283539/step, 1.29955 hours remaining, 81554 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: 587000 2908.8835 12377.6287 6490.8286 256.9229 -121132.1569 1539.6771 0.0000 0.0000 31854.1241 -65704.0920 310.1907 -65479.8569 -65483.6501 309.7292 105.1812 140.8717 459044.8949 82.4436 83.9651 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 587000 PRESSURE: 587050 -185.767 -99.6285 -284.557 -99.6285 451.018 -67.6772 -284.557 -67.6772 -614.677 GPRESSURE: 587050 -120.009 -54.8904 -228.588 -134.96 291.11 32.0239 -209.985 11.9781 -459.883 PRESSAVG: 587050 72.7928 11.4628 29.2265 11.4628 14.0455 -68.9908 29.2265 -68.9908 7.03684 GPRESSAVG: 587050 73.2036 6.98474 26.8646 12.9783 1.66963 -72.6673 35.1237 -63.8065 14.7676 ENERGY: 587050 2967.2476 12515.1442 6503.0938 260.2790 -121238.4908 1667.5741 0.0000 0.0000 31615.4163 -65709.7358 307.8662 -65482.9064 -65497.9181 309.5478 -116.4749 -96.2610 459123.2874 31.2917 29.8803 PRESSURE: 587100 41.8485 353.242 184.455 353.242 -123.966 281.099 184.455 281.099 299.572 GPRESSURE: 587100 117.502 381.893 35.1262 60.9371 -71.8311 260.106 160.532 316.168 329.055 PRESSAVG: 587100 -14.4206 59.24 71.615 59.24 -120.941 -42.0903 71.615 -42.0903 -61.1714 GPRESSAVG: 587100 -9.86688 58.4908 66.3476 59.1311 -117.822 -50.4563 76.9879 -35.0502 -66.9361 ENERGY: 587100 2891.5147 12447.4502 6487.4712 244.7802 -121274.1223 1726.4917 0.0000 0.0000 31858.4732 -65617.9410 310.2330 -65394.2183 -65397.4096 309.9167 72.4846 124.9089 459807.0371 -65.5111 -64.8749 PRESSURE: 587150 -32.4933 -37.3584 137.844 -37.3584 -306.557 -126.966 137.844 -126.966 -140.288 GPRESSURE: 587150 -25.5929 1.1921 135.972 -108.841 -249.564 -23.012 105.659 -124.082 -157.243 PRESSAVG: 587150 63.1037 -75.5938 11.3573 -75.5938 -58.6344 -44.6664 11.3573 -44.6664 97.2557 GPRESSAVG: 587150 59.4955 -59.5247 23.5484 -87.0377 -50.7141 -40.4746 3.94468 -43.5477 90.6735 ENERGY: 587150 2843.0533 12541.8326 6491.4359 247.0621 -121008.1336 1558.6363 0.0000 0.0000 31619.2864 -65706.8270 307.9039 -65487.0471 -65473.2104 308.4198 -159.7794 -144.1332 460204.4313 33.9083 33.1516 PRESSURE: 587200 307.95 211.334 8.91508 211.334 -349.938 -188.955 8.91508 -188.955 182.979 GPRESSURE: 587200 171.032 288.312 92.4384 143.063 -289.402 -244.031 53.4892 -85.8931 285.621 PRESSAVG: 587200 64.2019 -25.0662 64.2233 -25.0662 -4.34243 -77.2576 64.2233 -77.2576 72.4824 GPRESSAVG: 587200 56.1798 -28.5461 59.2415 -11.2058 -12.6789 -83.1218 72.2059 -77.0361 91.9072 ENERGY: 587200 2879.8552 12497.7584 6525.8004 256.6798 -121298.9294 1623.1809 0.0000 0.0000 31670.9777 -65844.6771 308.4072 -65622.6711 -65621.9187 309.2280 46.9968 55.7503 459700.8904 44.1139 45.1360 PRESSURE: 587250 63.3498 -158.163 -237.785 -158.163 -242.039 56.934 -237.785 56.934 202.561 GPRESSURE: 587250 66.871 -173.922 -277.728 -54.7014 -180.598 39.0784 -162.015 43.4929 284.342 PRESSAVG: 587250 -80.0818 -14.7034 -58.5739 -14.7034 -68.0595 -2.27333 -58.5739 -2.27333 -30.2174 GPRESSAVG: 587250 -80.4126 -24.7112 -74.1924 -11.9095 -66.5206 -1.86368 -38.5239 6.00669 -34.7021 ENERGY: 587250 2876.8326 12392.4373 6527.1818 255.8411 -121078.5020 1387.4222 0.0000 0.0000 31776.8663 -65861.9207 309.4384 -65642.1294 -65637.6572 308.8252 7.9571 56.8716 460448.0623 -59.4529 -60.5451 PRESSURE: 587300 56.9113 -192.409 416.571 -192.409 -297.438 -88.9179 416.571 -88.9179 420.48 GPRESSURE: 587300 101.911 -128.688 356.85 -257.016 -313.654 -9.92027 332.056 -164.158 437.594 PRESSAVG: 587300 -32.0233 -68.3389 131.753 -68.3389 -20.3783 20.7486 131.753 20.7486 39.0814 GPRESSAVG: 587300 -29.137 -62.7887 137.267 -62.6865 -22.6272 27.214 126.146 9.53071 34.6751 ENERGY: 587300 2931.5277 12270.1507 6565.0193 280.8476 -121461.2473 1700.8946 0.0000 0.0000 31835.4093 -65877.3981 310.0085 -65658.4596 -65652.9651 308.6305 59.9846 75.2835 459085.3011 -4.4401 -5.6963 PRESSURE: 587350 404.081 243.84 -121.092 243.84 -125.776 -81.8564 -121.092 -81.8564 598.901 GPRESSURE: 587350 386.437 246.502 -13.0146 230.151 11.0245 40.2354 20.7223 -8.06621 560.03 PRESSAVG: 587350 9.25594 59.1068 -0.609306 59.1068 -38.5532 86.5215 -0.609306 86.5215 -34.092 GPRESSAVG: 587350 8.02832 62.9441 14.8094 56.0653 -33.6673 85.4091 -13.7005 99.4126 -34.5958 ENERGY: 587350 2772.3495 12399.2453 6513.9100 254.1094 -121037.1345 1516.0532 0.0000 0.0000 31626.1918 -65955.2752 307.9711 -65732.6474 -65738.9713 308.3028 292.4021 319.1639 459312.0736 -21.1298 -20.0782 PRESSURE: 587400 -539.271 85.9903 46.8723 85.9903 -428.866 92.3234 46.8723 92.3234 121.845 GPRESSURE: 587400 -298.86 123.882 55.5067 181.438 -490.838 24.3815 155.271 160.375 11.2832 PRESSAVG: 587400 -32.6489 -3.02322 36.9906 -3.02322 -74.0041 -47.7896 36.9906 -47.7896 53.4945 GPRESSAVG: 587400 -29.5688 -8.38892 36.0309 -1.61822 -76.2681 -54.2878 50.437 -49.8799 51.2191 ENERGY: 587400 2951.3503 12473.8434 6474.1974 260.7214 -121046.6617 1479.4036 0.0000 0.0000 31481.2432 -65925.9024 306.5596 -65703.5240 -65707.8618 307.5503 -282.0973 -259.4714 459427.8340 -17.7195 -18.2059 PRESSURE: 587450 -11.2117 -164.784 89.6788 -164.784 -203.781 -104.615 89.6788 -104.615 -67.3579 GPRESSURE: 587450 74.2994 -67.2061 42.1515 -260.102 -207.322 -73.8327 -97.2919 -183.717 -54.8219 PRESSAVG: 587450 41.304 2.29859 62.0034 2.29859 -25.0417 -84.3255 62.0034 -84.3255 -64.7327 GPRESSAVG: 587450 40.238 9.24207 56.9151 -9.24584 -25.1501 -73.4637 53.9612 -85.9341 -64.9226 ENERGY: 587450 2819.8347 12419.1622 6519.3897 273.4280 -121086.5984 1512.0617 0.0000 0.0000 31619.5716 -65923.1506 307.9067 -65702.3461 -65702.7354 308.5510 -94.1170 -62.6149 458791.5690 -16.1568 -16.6116 PRESSURE: 587500 26.201 -42.5371 -33.1107 -42.5371 527.235 -53.0542 -33.1107 -53.0542 316.732 GPRESSURE: 587500 76.015 -36.7912 -15.6099 -100.513 549.283 -9.12131 36.6311 27.2437 340.709 PRESSAVG: 587500 102.458 -40.4113 -65.95 -40.4113 -20.7222 -115.186 -65.95 -115.186 -82.883 GPRESSAVG: 587500 105.258 -50.9141 -59.8233 -31.5145 -24.8677 -118.328 -67.5671 -118.408 -82.1564 TIMING: 587500 CPU: 2412.93, 0.0279803/step Wall: 2412.93, 0.0279803/step, 1.27855 hours remaining, 81527 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: 587500 2826.2523 12598.5385 6586.6870 276.6207 -121309.4008 1684.5638 0.0000 0.0000 31470.8631 -65865.8754 306.4586 -65642.3009 -65655.3416 308.4959 290.0558 322.0023 458595.8542 -0.3824 -0.5888 PRESSURE: 587550 -626.4 102.902 -426.809 102.902 -493.454 -34.7783 -426.809 -34.7783 -249.666 GPRESSURE: 587550 -584.82 43.3992 -309.501 9.59925 -446.771 21.1581 -437.495 -123.374 -293.14 PRESSAVG: 587550 -10.7648 65.0767 -4.5725 65.0767 20.1594 -26.1594 -4.5725 -26.1594 80.5914 GPRESSAVG: 587550 -8.32484 71.391 3.72985 58.2259 22.5561 -27.8351 -7.17341 -14.0132 81.4387 ENERGY: 587550 2896.3667 12381.4634 6546.0683 260.6067 -120885.7139 1294.3344 0.0000 0.0000 31688.4912 -65818.3832 308.5778 -65597.0033 -65601.2834 308.2811 -456.5066 -441.5770 459965.3466 29.9954 31.8900 PRESSURE: 587600 -187.047 -275.594 -205.705 -275.594 -389.544 -203.886 -205.705 -203.886 149.377 GPRESSURE: 587600 -195.587 -134.728 -354.416 -203.726 -302.004 -244.633 -373.387 -242.773 161.742 PRESSAVG: 587600 -76.0681 -30.763 -18.4282 -30.763 -20.5379 -32.089 -18.4282 -32.089 -53.186 GPRESSAVG: 587600 -87.6994 -28.1361 -29.27 -17.7539 -10.7133 -42.3315 -28.1174 -44.3429 -54.724 ENERGY: 587600 2853.4305 12424.8642 6551.7157 261.7651 -120999.9971 1290.3009 0.0000 0.0000 31837.1147 -65780.8061 310.0251 -65560.9315 -65558.3169 309.0699 -142.4047 -111.9496 460394.7656 -49.9307 -51.0456 PRESSURE: 587650 252.096 225.591 98.1632 225.591 323.21 -84.1917 98.1632 -84.1917 -321.925 GPRESSURE: 587650 225.42 307.965 187.71 79.5514 365.748 9.67261 -76.3553 44.7168 -269.857 PRESSAVG: 587650 -32.2009 95.5568 -57.5109 95.5568 2.90596 47.1506 -57.5109 47.1506 -51.0601 GPRESSAVG: 587650 -30.5535 99.8189 -59.0548 87.5268 -2.22774 52.3667 -47.5678 53.0816 -50.8021 ENERGY: 587650 2868.1355 12339.5775 6596.0767 255.2572 -121232.7913 1579.1787 0.0000 0.0000 31891.4300 -65703.1356 310.5540 -65482.7712 -65481.2862 309.3354 84.4604 107.1037 459506.3356 -26.7850 -27.8611 PRESSURE: 587700 -235.11 -194.861 -343.159 -194.861 -136.675 -258.71 -343.159 -258.71 -134.807 GPRESSURE: 587700 -246.764 -98.6301 -314.228 -270.399 -52.2137 -205.481 -218.379 -322.793 -147.071 PRESSAVG: 587700 16.4136 -78.9146 2.50305 -78.9146 -23.4163 3.88812 2.50305 3.88812 -23.0478 GPRESSAVG: 587700 16.8593 -85.6017 8.65808 -89.1542 -21.9963 7.83966 4.00953 5.02951 -25.3168 ENERGY: 587700 2873.3272 12429.8527 6582.1148 294.6982 -120847.9760 1314.4619 0.0000 0.0000 31741.9413 -65611.5799 309.0983 -65390.8244 -65391.5620 309.6780 -168.8639 -148.6830 460116.8046 -10.0168 -10.1512 PRESSURE: 587750 -458.517 -92.5167 127.255 -92.5167 442.203 114.557 127.255 114.557 319.771 GPRESSURE: 587750 -224.982 12.2056 -24.2638 78.1351 385.477 245.472 191.943 214.445 222.193 PRESSAVG: 587750 28.4054 -34.5531 63.005 -34.5531 12.4916 58.6849 63.005 58.6849 44.7456 GPRESSAVG: 587750 32.3671 -37.3461 56.3773 -7.34606 7.87438 56.7196 63.7385 55.4806 48.8067 ENERGY: 587750 2883.5818 12358.5242 6615.4350 277.5065 -121131.6921 1508.6852 0.0000 0.0000 31737.3194 -65750.6400 309.0533 -65529.7408 -65527.9710 309.5950 101.1523 127.5624 458925.1887 28.5475 29.6827 PRESSURE: 587800 17.7861 353.222 -242.533 353.222 -191.873 324.228 -242.533 324.228 -42.3035 GPRESSURE: 587800 -2.95477 320.83 -253.27 253.746 -0.229342 456.976 -88.1196 183.717 -183.819 PRESSAVG: 587800 -46.591 -59.7021 -113.972 -59.7021 -17.8832 -10.3877 -113.972 -10.3877 -52.8426 GPRESSAVG: 587800 -46.806 -57.508 -115.686 -78.2272 -15.6337 -11.5621 -118.743 2.14504 -59.6344 ENERGY: 587800 2881.7374 12362.7405 6551.1348 263.6633 -120986.8894 1364.0663 0.0000 0.0000 31622.4001 -65941.1470 307.9342 -65723.5054 -65709.8145 309.5503 -72.1302 -62.3345 458735.4101 -39.1056 -40.6914 PRESSURE: 587850 -357.28 -89.8376 -204.863 -89.8376 476.245 107.794 -204.863 107.794 303.463 GPRESSURE: 587850 -220.794 -32.7382 -102.946 -62.3486 456.32 10.5512 -172.746 55.9263 260.823 PRESSAVG: 587850 68.6369 -59.7463 -17.3852 -59.7463 6.50506 26.8267 -17.3852 26.8267 30.5238 GPRESSAVG: 587850 70.2286 -57.9081 -6.27121 -54.3989 4.35157 34.3708 -13.7232 16.9294 31.6044 ENERGY: 587850 2858.4706 12376.1329 6583.2601 269.4414 -121122.6902 1397.7730 0.0000 0.0000 31660.4955 -65977.1166 308.3052 -65755.0738 -65761.9823 308.2784 140.8096 165.4497 458173.7025 35.2219 35.3949 PRESSURE: 587900 74.3194 -312.465 387.508 -312.465 216.447 -76.0473 387.508 -76.0473 240.62 GPRESSURE: 587900 149.871 -237.232 202.414 -216.354 233.048 -170.712 388.186 -140.25 217.41 PRESSAVG: 587900 -62.8385 -16.1868 -60.8309 -16.1868 60.3494 40.3356 -60.8309 40.3356 -12.6339 GPRESSAVG: 587900 -58.1324 -17.6173 -74.1852 -7.12053 59.8492 37.432 -57.8586 41.1606 -15.0497 ENERGY: 587900 2860.3002 12575.8976 6526.0351 257.5368 -121088.3734 1383.7534 0.0000 0.0000 31610.8512 -65873.9991 307.8217 -65653.1681 -65656.1138 308.5735 177.1286 200.1097 457900.4468 -5.0410 -4.4443 PRESSURE: 587950 -54.9375 -162.313 27.2419 -162.313 -182.718 -54.1793 27.2419 -54.1793 215.093 GPRESSURE: 587950 -7.67326 -49.5643 76.5173 -170.474 -134.472 42.3451 16.9147 -73.57 156.502 PRESSAVG: 587950 82.7721 -96.5598 -44.5751 -96.5598 60.1882 -81.2514 -44.5751 -81.2514 -97.2072 GPRESSAVG: 587950 78.6135 -105.57 -33.809 -98.1654 64.9872 -84.3482 -42.1613 -75.2829 -96.2196 ENERGY: 587950 2909.6825 12390.9490 6522.9990 277.8283 -121257.4696 1411.2407 0.0000 0.0000 31914.9945 -65829.7757 310.7834 -65608.6580 -65606.5083 309.3213 -7.5209 4.7856 457346.7489 15.2510 15.7937 WRITING COORDINATES TO DCD FILE AT STEP 588000 WRITING COORDINATES TO RESTART FILE AT STEP 588000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 588000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 588000 356.081 -23.6055 38.4271 -23.6055 -181.261 -101.297 38.4271 -101.297 -180.332 GPRESSURE: 588000 427.747 -9.46106 45.5968 -11.9403 -237.742 -102.213 108.737 64.4825 -122.755 PRESSAVG: 588000 -57.0076 -82.6609 63.9013 -82.6609 -52.9948 -23.7101 63.9013 -23.7101 11.2428 GPRESSAVG: 588000 -57.0571 -77.6037 72.0716 -74.3525 -52.1123 -32.5216 62.3986 -32.0323 15.5275 TIMING: 588000 CPU: 2426.89, 0.0279198/step Wall: 2426.89, 0.0279198/step, 1.2719 hours remaining, 81564 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: 588000 2822.7577 12369.0546 6509.0313 275.3809 -120992.7627 1329.1861 0.0000 0.0000 31798.2224 -65889.1298 309.6463 -65668.5115 -65664.8908 308.9177 -1.8377 22.4164 458197.8550 -32.9199 -31.2139 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 588000 PRESSURE: 588050 9.90317 -135.975 59.4776 -135.975 -48.1148 199.238 59.4776 199.238 -16.3222 GPRESSURE: 588050 25.0063 -48.7128 -6.34873 -231.144 -114.643 38.223 138.675 150.974 64.07 PRESSAVG: 588050 16.1979 -108.765 54.2251 -108.765 16.5597 37.2352 54.2251 37.2352 39.6214 GPRESSAVG: 588050 12.514 -105.438 39.6981 -122.044 15.1511 36.1557 63.9703 34.4999 44.2842 ENERGY: 588050 2817.5201 12402.1604 6480.6424 260.5041 -121077.8597 1361.0920 0.0000 0.0000 31832.1088 -65923.8318 309.9763 -65704.0204 -65700.6034 309.3550 -18.1779 -8.5223 457724.8280 24.1263 23.9831 PRESSURE: 588100 -29.9138 20.1116 173.086 20.1116 183.315 -176.656 173.086 -176.656 85.6924 GPRESSURE: 588100 19.8959 64.6249 106.865 -37.8882 234.757 -150.552 312.507 -244.358 32.7343 PRESSAVG: 588100 7.22948 -78.3814 40.3383 -78.3814 -23.0428 45.3752 40.3383 45.3752 1.56487 GPRESSAVG: 588100 3.91122 -83.5692 35.4511 -77.5414 -18.8714 52.7507 44.4241 55.1037 -6.2102 ENERGY: 588100 2810.6164 12542.9840 6510.5292 283.3850 -120877.8604 1159.0705 0.0000 0.0000 31634.3893 -65936.8860 308.0509 -65718.7484 -65709.1881 308.6224 79.6977 95.7958 457581.6554 -4.7495 -7.0568 PRESSURE: 588150 181.642 -84.4766 435.435 -84.4766 142.206 123.508 435.435 123.508 -102.161 GPRESSURE: 588150 318.441 -40.3926 265.407 -34.3984 37.3183 278.456 339.709 127.745 -105.317 PRESSAVG: 588150 -7.62011 95.4367 81.7474 95.4367 33.6549 -97.7238 81.7474 -97.7238 0.0269092 GPRESSAVG: 588150 7.60302 95.6083 79.2367 96.5511 18.6961 -101.513 70.9202 -95.2602 1.83829 ENERGY: 588150 2943.3959 12411.5295 6522.3548 274.2841 -121272.3000 1587.3779 0.0000 0.0000 31539.4238 -65993.9340 307.1262 -65770.4097 -65779.3891 307.6835 73.8955 83.4809 457695.6006 8.6872 9.3791 PRESSURE: 588200 175.331 147.77 490.054 147.77 235.558 452.592 490.054 452.592 141.666 GPRESSURE: 588200 289.665 78.2657 349.4 58.1185 264.761 472.029 458.97 347.498 97.4539 PRESSAVG: 588200 -27.5626 -64.9758 41.77 -64.9758 13.5711 24.1396 41.77 24.1396 -16.5162 GPRESSAVG: 588200 -29.9675 -59.9447 51.3249 -71.1533 14.8838 32.6461 40.167 16.033 -20.4003 ENERGY: 588200 2913.1500 12404.0633 6442.9702 281.3756 -121348.0862 1594.2186 0.0000 0.0000 31727.5319 -65984.7765 308.9580 -65761.5394 -65771.9136 308.4323 184.1849 217.2934 457294.1294 -10.1692 -11.8280 PRESSURE: 588250 -336.511 -187.333 122.709 -187.333 -132.133 -106.042 122.709 -106.042 -719.297 GPRESSURE: 588250 -387.641 -156.554 118.247 -91.5682 -177.105 -113.04 223.183 -130.559 -568.851 PRESSAVG: 588250 33.267 -117.423 88.0875 -117.423 84.5021 -33.0763 88.0875 -33.0763 40.769 GPRESSAVG: 588250 31.6002 -120.577 89.2232 -111.043 85.2756 -45.5097 98.6265 -27.8524 41.7977 ENERGY: 588250 2881.7743 12345.7392 6465.8805 236.8152 -120785.5333 1022.4124 0.0000 0.0000 31899.5456 -65933.3661 310.6330 -65712.6967 -65712.8631 308.4376 -395.9801 -377.8655 457875.1700 52.8460 52.8912 PRESSURE: 588300 330.709 -41.1022 -158.232 -41.1022 12.3157 -72.5801 -158.232 -72.5801 517.155 GPRESSURE: 588300 237.135 -77.7205 -156.487 -130.322 128.704 -132.301 -230.906 -89.5848 619.606 PRESSAVG: 588300 -59.3656 -85.7392 47.404 -85.7392 2.55524 11.3208 47.404 11.3208 57.5347 GPRESSAVG: 588300 -68.3293 -77.6064 37.839 -101.123 1.34028 17.3367 41.8057 2.91031 63.3262 ENERGY: 588300 2763.1093 12615.6161 6521.3053 270.8041 -121126.1086 1400.5961 0.0000 0.0000 31709.4774 -65845.2003 308.7821 -65624.1872 -65628.1112 309.0907 286.7264 328.4816 457537.6357 0.2414 -1.2209 PRESSURE: 588350 -714.479 132.399 -56.2631 132.399 -336.68 -109.848 -56.2631 -109.848 796.176 GPRESSURE: 588350 -466.495 151.909 -54.4757 48.7209 -315.141 -32.8595 -109.299 -162.751 582.199 PRESSAVG: 588350 -36.294 -56.0213 -45.5985 -56.0213 -6.99224 25.2634 -45.5985 25.2634 108.535 GPRESSAVG: 588350 -26.9503 -68.5729 -34.7235 -51.1451 -9.47855 34.2108 -46.8131 26.1168 101.238 ENERGY: 588350 2832.0420 12379.1270 6582.5984 267.5552 -121009.2943 1255.0059 0.0000 0.0000 31924.3437 -65768.6221 310.8745 -65546.9695 -65554.0030 309.5358 -84.9944 -66.4788 457922.9081 21.7496 21.6032 PRESSURE: 588400 378.795 -171.774 134.661 -171.774 206.251 -131.853 134.661 -131.853 311.172 GPRESSURE: 588400 313.386 -197.54 74.9775 -13.6422 328.592 -195.964 414.306 -31.7336 328.728 PRESSAVG: 588400 -57.7306 -90.3801 -7.29383 -90.3801 -76.6287 -64.6877 -7.29383 -64.6877 24.6196 GPRESSAVG: 588400 -50.5498 -89.9253 0.843187 -80.8141 -87.5224 -71.9821 15.2945 -56.1771 29.876 ENERGY: 588400 2898.0939 12496.5870 6566.1688 259.9432 -121463.6831 1611.5235 0.0000 0.0000 31920.4695 -65710.8971 310.8368 -65485.2317 -65504.8918 309.2343 298.7393 323.5687 457034.4861 -36.5799 -36.0654 PRESSURE: 588450 -39.0189 175.698 291.433 175.698 -94.453 170.882 291.433 170.882 -240.994 GPRESSURE: 588450 -106.549 263.987 113.163 324.216 61.3456 268.273 268.493 -2.94301 -213.569 PRESSAVG: 588450 84.838 18.1321 -33.2204 18.1321 -72.5236 44.0012 -33.2204 44.0012 -142.024 GPRESSAVG: 588450 79.3396 23.6423 -53.6561 12.5098 -60.8914 48.6318 -42.0763 36.5155 -140.482 ENERGY: 588450 2947.8308 12558.4735 6506.3165 268.9689 -121047.0686 1388.7933 0.0000 0.0000 31748.7021 -65627.9836 309.1641 -65406.1411 -65407.1084 310.4025 -124.8219 -86.2575 457725.3618 -43.2364 -40.6779 PRESSURE: 588500 -121.145 -7.21736 283.07 -7.21736 -194.119 -27.5294 283.07 -27.5294 113.35 GPRESSURE: 588500 -165.416 80.7757 287.836 1.68377 -86.8452 70.7351 346.978 50.152 119.918 PRESSAVG: 588500 -14.7668 -5.19236 -97.7762 -5.19236 59.2998 -32.9192 -97.7762 -32.9192 -41.7127 GPRESSAVG: 588500 -14.4255 -5.34326 -91.967 3.43535 63.0561 -32.5123 -104.6 -22.363 -42.4419 TIMING: 588500 CPU: 2440.9, 0.0280179/step Wall: 2440.9, 0.0280179/step, 1.27248 hours remaining, 81525 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: 588500 2860.6237 12611.3981 6547.1465 256.7602 -121083.9687 1522.9784 0.0000 0.0000 31777.1810 -65507.8808 309.4414 -65287.1772 -65285.2249 310.7262 -67.3048 -44.1145 458495.8554 0.9401 2.0629 PRESSURE: 588550 -13.2753 127.738 -218.533 127.738 246.141 67.5096 -218.533 67.5096 -185.651 GPRESSURE: 588550 50.9773 -30.4844 2.46269 146.435 208.855 175.695 -147.216 69.6338 -121.472 PRESSAVG: 588550 31.0838 27.6155 -63.8904 27.6155 26.3977 125.499 -63.8904 125.499 88.8515 GPRESSAVG: 588550 34.6939 23.6377 -67.1205 27.9892 21.9077 121.889 -51.0857 126.203 95.6615 ENERGY: 588550 2862.4361 12488.6539 6478.2998 273.6402 -120874.6936 1478.8664 0.0000 0.0000 31773.2902 -65519.5071 309.4035 -65294.6093 -65308.4656 310.7903 15.7380 46.1199 458921.4777 48.7777 50.7544 PRESSURE: 588600 41.1986 -68.5002 -20.9141 -68.5002 -221.15 152.528 -20.9141 152.528 -509.042 GPRESSURE: 588600 45.8597 -9.56357 -68.804 -110.305 -200.405 -117.72 -117.094 101.656 -451.131 PRESSAVG: 588600 -63.7829 -29.0181 -52.2323 -29.0181 48.2515 -10.1147 -52.2323 -10.1147 -7.56766 GPRESSAVG: 588600 -61.1663 -16.1862 -63.165 -44.1908 54.0658 -12.8423 -56.1528 -9.89942 -11.5346 ENERGY: 588600 2932.2865 12291.3368 6611.7424 265.7787 -120883.6376 1312.7380 0.0000 0.0000 31874.4507 -65595.3045 310.3886 -65374.8365 -65372.5481 309.7016 -229.6647 -201.8922 459473.0454 -7.6997 -6.2117 PRESSURE: 588650 -314.681 -161.822 103.719 -161.822 -353.494 -221.27 103.719 -221.27 195.992 GPRESSURE: 588650 -194.015 -251.091 60.3667 -108.557 -428.437 -240.207 121.491 -40.1225 264.276 PRESSAVG: 588650 105.719 11.5894 -43.4368 11.5894 62.0639 52.0878 -43.4368 52.0878 8.05836 GPRESSAVG: 588650 106.247 5.14364 -36.668 20.5213 55.0836 49.058 -50.3706 57.2712 12.8305 ENERGY: 588650 2898.2193 12417.1901 6587.8268 250.0347 -120985.3765 1427.3857 0.0000 0.0000 31729.2316 -65675.4882 308.9745 -65454.0119 -65457.1162 310.0159 -157.3942 -119.3920 459368.7671 58.6136 58.0537 PRESSURE: 588700 180.738 407.709 211.414 407.709 -15.4473 -209.94 211.414 -209.94 -54.7214 GPRESSURE: 588700 190.186 250.62 120.553 297.047 2.91024 -145.312 300.926 -280.46 -24.6071 PRESSAVG: 588700 -98.3054 10.9625 68.8658 10.9625 -93.0293 71.0001 68.8658 71.0001 -48.0569 GPRESSAVG: 588700 -105.64 21.5751 69.2112 -2.98279 -90.1864 75.85 77.2882 63.8642 -43.6607 ENERGY: 588700 2896.6642 12363.5971 6578.2807 282.4343 -121463.2772 1637.2637 0.0000 0.0000 31932.7685 -65772.2687 310.9565 -65552.6138 -65548.9771 309.3388 36.8564 56.1629 458800.4653 -79.7972 -79.8290 PRESSURE: 588750 48.9006 -124.702 -179.641 -124.702 77.3144 275.17 -179.641 275.17 -158.048 GPRESSURE: 588750 46.0774 -99.3927 -218.98 76.1703 73.1477 230.296 -18.3532 154.901 -56.4256 PRESSAVG: 588750 24.399 49.7036 38.4339 49.7036 104.767 -27.2738 38.4339 -27.2738 50.4936 GPRESSAVG: 588750 30.2881 38.0449 39.6579 64.189 96.7612 -19.0135 37.2434 -26.6363 49.0208 ENERGY: 588750 2941.2148 12433.3384 6577.7065 264.7779 -121272.0920 1434.8777 0.0000 0.0000 31857.9172 -65762.2594 310.2276 -65539.8448 -65546.1637 309.6199 -10.6110 20.9331 458381.8950 59.8866 58.6900 PRESSURE: 588800 166.963 -71.6287 91.9804 -71.6287 -132.557 -127.567 91.9804 -127.567 282.443 GPRESSURE: 588800 253.356 -154.132 159.544 51.3959 -114.19 -182.26 69.0464 -146.313 311.679 PRESSAVG: 588800 41.6624 7.97712 35.1881 7.97712 -64.2933 33.9016 35.1881 33.9016 52.5685 GPRESSAVG: 588800 38.3548 12.1264 40.8452 -1.17143 -65.9468 20.7107 28.7577 33.5073 54.1261 ENERGY: 588800 2899.8479 12333.0322 6548.4724 232.2072 -121148.1448 1435.3375 0.0000 0.0000 31875.3844 -65823.8634 310.3977 -65600.0280 -65612.2748 309.7903 105.6164 150.2816 457793.3175 9.9792 8.8447 PRESSURE: 588850 -927.249 -16.6255 -8.30086 -16.6255 -822.509 1.49063 -8.30086 1.49063 -566.638 GPRESSURE: 588850 -936.575 43.6973 29.7995 -188.093 -723.445 109.434 -14.2675 55.4939 -583.079 PRESSAVG: 588850 -47.3325 -60.4487 126.61 -60.4487 27.1703 69.9662 126.61 69.9662 33.5668 GPRESSAVG: 588850 -43.4528 -56.14 122.889 -64.8975 29.2645 66.4982 130.598 69.7148 32.1976 ENERGY: 588850 2842.5259 12470.0542 6596.2178 275.5148 -120848.9667 1070.4796 0.0000 0.0000 31777.5298 -65816.6446 309.4448 -65594.8310 -65597.0065 309.2195 -772.1319 -747.6997 459603.2503 4.4682 6.0031 PRESSURE: 588900 -247.94 40.7895 -82.4536 40.7895 802.38 47.3505 -82.4536 47.3505 664.318 GPRESSURE: 588900 -188.905 77.4043 -73.7385 -146.65 835.581 46.1515 -75.3573 -46.9529 651.163 PRESSAVG: 588900 -83.7041 -87.9019 106.599 -87.9019 -12.367 64.1309 106.599 64.1309 -87.7162 GPRESSAVG: 588900 -78.4658 -101.028 112.4 -86.3325 -15.3656 72.5747 101.738 63.9898 -89.2749 ENERGY: 588900 2862.6004 12456.7249 6572.2409 265.9308 -121333.6826 1617.3161 0.0000 0.0000 31777.4862 -65781.3832 309.4444 -65562.7290 -65555.1852 309.2195 406.2528 432.6132 457930.0830 -61.2624 -61.0355 PRESSURE: 588950 125.439 -30.9741 195.904 -30.9741 88.9865 49.1442 195.904 49.1442 489.653 GPRESSURE: 588950 181.823 138.918 -39.5706 -110.371 133.374 122.728 156.762 87.4322 492.838 PRESSAVG: 588950 23.5664 -25.4565 96.8244 -25.4565 -9.41199 -4.66664 96.8244 -4.66664 -27.4649 GPRESSAVG: 588950 16.3266 -22.1232 89.9142 -21.082 -6.50111 -7.35562 94.4945 -6.00316 -19.7959 ENERGY: 588950 2805.3993 12392.6885 6556.1322 267.6561 -121144.8694 1489.9592 0.0000 0.0000 31737.9697 -65895.0644 309.0596 -65674.8112 -65670.5863 308.6916 234.6928 269.3451 458239.2020 -4.4368 -3.3235 WRITING COORDINATES TO DCD FILE AT STEP 589000 WRITING COORDINATES TO RESTART FILE AT STEP 589000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 589000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 589000 124.679 26.2105 38.7978 26.2105 49.7146 153.355 38.7978 153.355 -452.581 GPRESSURE: 589000 231.382 56.496 61.3883 -51.2179 -112.418 158.43 -6.30858 157.264 -324.952 PRESSAVG: 589000 -29.1206 24.0764 -57.1851 24.0764 -72.4857 143.954 -57.1851 143.954 54.4985 GPRESSAVG: 589000 -22.6395 37.6286 -57.7802 20.0128 -78.577 141.12 -51.7687 146.257 54.3595 TIMING: 589000 CPU: 2454.84, 0.0278811/step Wall: 2454.84, 0.0278811/step, 1.26239 hours remaining, 81646 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: 589000 2865.7579 12457.1645 6552.9182 246.4202 -121042.5996 1328.0897 0.0000 0.0000 31783.7411 -65808.5081 309.5053 -65586.0248 -65591.7506 308.5242 -92.7290 -68.6626 458878.6563 -15.7026 -15.6190 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 589000 PRESSURE: 589050 33.2186 0.825793 98.2639 0.825793 124.4 -345.148 98.2639 -345.148 -185.356 GPRESSURE: 589050 74.2264 -112.932 38.2597 74.3214 210.656 -263.28 215.247 -179.384 -219.888 PRESSAVG: 589050 2.93894 65.0457 98.2641 65.0457 49.3531 -115.976 98.2641 -115.976 -1.51563 GPRESSAVG: 589050 9.19477 57.9176 107.703 83.8019 44.0615 -127.793 98.8449 -121.183 -6.17472 ENERGY: 589050 2918.0962 12371.3278 6549.3794 254.4922 -120976.1600 1405.6637 0.0000 0.0000 31699.0082 -65778.1925 308.6802 -65559.1247 -65553.8383 307.9736 -9.2460 21.6648 458896.0889 16.9255 15.6939 PRESSURE: 589100 296.746 108.731 193.537 108.731 -53.6704 336.464 193.537 336.464 -223.474 GPRESSURE: 589100 326.802 113.326 133.137 24.1002 14.6563 264.285 157.725 223.056 -276.356 PRESSAVG: 589100 -0.519571 -7.49816 7.7156 -7.49816 -18.6734 148.441 7.7156 148.441 -66.4886 GPRESSAVG: 589100 -8.09267 -4.44575 7.31616 -21.4908 -15.5471 148.688 0.692274 157.862 -65.8935 ENERGY: 589100 2884.8844 12402.3809 6522.1403 257.5912 -121022.0009 1406.7687 0.0000 0.0000 31803.4865 -65744.7489 309.6976 -65524.9589 -65520.8600 308.8245 6.5338 21.7008 457945.9602 -28.5605 -29.8444 PRESSURE: 589150 26.039 -306.467 -155.696 -306.467 294.577 118.786 -155.696 118.786 69.3472 GPRESSURE: 589150 127.53 -157.873 -264.935 -357.481 191.958 103.689 -249.256 178.557 108.096 PRESSAVG: 589150 -30.9243 -31.4509 9.79113 -31.4509 125.886 118.334 9.79113 118.334 -11.4441 GPRESSAVG: 589150 -23.0607 -31.7516 -3.67939 -39.3206 120.736 115.741 22.7645 122.173 -25.072 ENERGY: 589150 2839.1866 12570.3342 6587.7460 278.5978 -121078.1783 1495.0100 0.0000 0.0000 31526.7656 -65780.5381 307.0029 -65556.9047 -65565.4494 308.7568 129.9878 142.5278 458544.0880 27.8391 24.2012 PRESSURE: 589200 -181.771 128.134 -32.4845 128.134 246.677 -204.509 -32.4845 -204.509 170.134 GPRESSURE: 589200 -194.33 289.451 -63.1472 123.339 405.708 -165.567 10.2481 -386.031 111.734 PRESSAVG: 589200 10.107 -2.77638 70.1131 -2.77638 -1.14529 13.6685 70.1131 13.6685 13.808 GPRESSAVG: 589200 2.99828 2.14563 77.6736 5.75513 3.60274 15.7172 69.5939 22.8126 16.5692 ENERGY: 589200 2834.8276 12324.3454 6569.0137 277.7014 -121280.8339 1635.3181 0.0000 0.0000 31907.4806 -65732.1471 310.7103 -65513.2874 -65505.3881 308.7931 78.3466 107.7039 458337.1182 7.5899 7.7234 PRESSURE: 589250 -46.3498 166.161 -127.997 166.161 -324.735 92.7633 -127.997 92.7633 83.5243 GPRESSURE: 589250 -29.0729 245.45 -113.186 74.8638 -284.827 -53.4397 -95.6721 33.9571 103.795 PRESSAVG: 589250 81.9757 22.484 87.595 22.484 26.3137 -67.8941 87.595 -67.8941 -5.90259 GPRESSAVG: 589250 82.6774 13.7627 92.9673 10.7756 27.4168 -67.4718 90.7251 -79.494 -9.47431 ENERGY: 589250 2863.2973 12502.5525 6602.1251 230.9374 -121097.9213 1493.8689 0.0000 0.0000 31883.2586 -65521.8815 310.4744 -65303.7046 -65295.8954 310.2085 -95.8534 -70.0350 458299.0290 34.1289 33.5400 PRESSURE: 589300 -125.513 -73.8653 192.609 -73.8653 13.04 -186.456 192.609 -186.456 465.859 GPRESSURE: 589300 -111.601 -151.757 120.691 172.274 105.996 -173.331 206.369 -184.86 467.184 PRESSAVG: 589300 -73.8091 -31.7125 83.4009 -31.7125 -51.8387 -98.777 83.4009 -98.777 -10.1649 GPRESSAVG: 589300 -65.2855 -33.7935 78.6935 -14.0493 -56.9407 -106.482 76.9268 -95.4058 -12.3794 ENERGY: 589300 2899.3467 12514.3004 6595.9734 250.4760 -121306.5889 1615.4845 0.0000 0.0000 31789.6986 -65641.3093 309.5633 -65414.1673 -65435.7046 310.0490 117.7954 153.8594 458194.5468 -45.2709 -44.8685 PRESSURE: 589350 219.013 167.105 278.588 167.105 -36.0932 159.513 278.588 159.513 111.47 GPRESSURE: 589350 250.681 -20.5787 238.888 202.324 -23.1435 167.785 285.757 149.13 122.36 PRESSAVG: 589350 10.2069 67.1965 -76.8653 67.1965 18.3474 -23.7986 -76.8653 -23.7986 107.281 GPRESSAVG: 589350 2.03753 53.7973 -74.1163 64.137 26.5043 -21.2381 -82.5578 -23.7485 106.735 ENERGY: 589350 2837.5549 12524.9211 6510.7881 266.7543 -121108.2874 1577.1201 0.0000 0.0000 31828.0627 -65563.0861 309.9369 -65340.8796 -65341.7344 310.8153 98.1302 116.6327 458848.2627 45.2785 45.0923 PRESSURE: 589400 -289.767 -279.262 -77.6755 -279.262 -475.838 -101.724 -77.6755 -101.724 92.3899 GPRESSURE: 589400 -124.744 -351.26 -46.8116 -108.924 -527.714 -55.086 -84.855 -136.881 123.549 PRESSAVG: 589400 49.0538 -140.489 98.9588 -140.489 1.77584 39.2782 98.9588 39.2782 10.3182 GPRESSAVG: 589400 46.8582 -133.628 100.347 -147.699 -0.222807 47.9449 101.761 35.0228 12.6279 ENERGY: 589400 2849.2137 12460.5298 6559.6052 264.9645 -120763.8991 1325.4599 0.0000 0.0000 31683.3120 -65620.8142 308.5273 -65400.2217 -65395.4931 309.4766 -224.4050 -176.3031 460274.8904 20.3826 19.7544 PRESSURE: 589450 307.61 68.2389 61.5575 68.2389 223.889 149.553 61.5575 149.553 -26.4964 GPRESSURE: 589450 310.837 52.4654 46.3991 154.984 219.863 -9.84955 50.3255 168.117 -26.6308 PRESSAVG: 589450 -39.411 -62.7267 110.205 -62.7267 -96.4538 -60.9724 110.205 -60.9724 5.39563 GPRESSAVG: 589450 -37.5932 -50.4749 116.954 -54.1571 -96.4789 -69.8628 95.1584 -59.4469 0.985527 ENERGY: 589450 2900.6745 12470.2218 6526.9082 272.9237 -120815.8471 1232.8912 0.0000 0.0000 31874.6259 -65537.6018 310.3903 -65318.0129 -65311.4877 309.3926 168.3345 168.0231 459647.1996 -43.4897 -44.3622 PRESSURE: 589500 72.7123 -239.285 -105.871 -239.285 -212.744 -39.6117 -105.871 -39.6117 -2.16658 GPRESSURE: 589500 162.978 -234.009 -69.6948 -243.883 -262.324 47.3835 -58.6083 -3.68179 53.6948 PRESSAVG: 589500 69.1775 -83.8683 -35.3252 -83.8683 13.2615 -25.599 -35.3252 -25.599 -23.6539 GPRESSAVG: 589500 65.5272 -92.7595 -43.9525 -86.1367 10.9916 -23.8597 -25.1285 -17.6648 -16.3131 TIMING: 589500 CPU: 2468.88, 0.0280767/step Wall: 2468.88, 0.0280767/step, 1.26735 hours remaining, 81541 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: 589500 2911.0198 12310.4718 6608.1994 278.3079 -120952.0891 1453.9250 0.0000 0.0000 31718.7713 -65671.3940 308.8726 -65450.0621 -65449.5205 309.5867 -47.3996 -15.2174 458705.4943 19.5950 20.0686 PRESSURE: 589550 413.267 24.8825 -297.207 24.8825 217.777 -239.23 -297.207 -239.23 44.9129 GPRESSURE: 589550 505.154 -29.4615 -346.517 134.808 223.769 -63.523 -44.9176 -271.762 -9.28241 PRESSAVG: 589550 4.27689 -157.267 34.3842 -157.267 -37.7326 -3.08632 34.3842 -3.08632 86.6094 GPRESSAVG: 589550 10.5535 -151.175 33.9832 -149.511 -40.5276 4.18017 40.2311 -7.80735 76.8887 ENERGY: 589550 2883.6208 12538.8684 6514.7128 270.3983 -121229.6230 1587.2742 0.0000 0.0000 31858.9458 -65575.8027 310.2376 -65352.0650 -65359.2216 310.3887 225.3190 239.8801 458637.4828 17.7179 15.6382 PRESSURE: 589600 -373.793 -150.43 -163.762 -150.43 -1.54214 -128.796 -163.762 -128.796 -79.5702 GPRESSURE: 589600 -339.31 -214.73 -204.282 -266.345 34.9989 -250.687 -129.956 -76.6044 -5.1906 PRESSAVG: 589600 50.6421 -78.5456 -9.11389 -78.5456 64.8209 -164.058 -9.11389 -164.058 -12.8521 GPRESSAVG: 589600 46.5902 -87.1106 -11.8257 -81.8556 74.0683 -171.012 1.36451 -161.401 -13.712 ENERGY: 589600 2926.8216 12383.1103 6554.2728 256.8638 -121040.0572 1449.9010 0.0000 0.0000 32020.4644 -65448.6233 311.8105 -65226.1014 -65228.3834 310.7450 -151.6350 -103.1672 459048.1133 34.2037 35.6488 PRESSURE: 589650 41.8034 -254.497 359.71 -254.497 93.9995 -263.959 359.71 -263.959 187.082 GPRESSURE: 589650 131.192 -236.825 341.422 -192.72 110.653 -243.418 245.879 -295.398 101.931 PRESSAVG: 589650 40.6884 12.048 4.91284 12.048 113.707 -71.9223 4.91284 -71.9223 -43.9706 GPRESSAVG: 589650 41.4027 17.9243 -4.982 4.11624 108.042 -78.9203 -7.0559 -67.3879 -38.3221 ENERGY: 589650 2819.8199 12541.0061 6504.0607 273.1534 -120701.6991 1311.3188 0.0000 0.0000 31972.6942 -65279.6459 311.3453 -65060.3276 -65050.5691 309.6662 107.6284 114.5919 459649.8472 36.8081 37.0409 PRESSURE: 589700 -190.254 210.739 -92.6729 210.739 -213.801 177.678 -92.6729 177.678 185.245 GPRESSURE: 589700 -117.097 100.47 -33.9985 117.839 -140.022 144.912 -57.8733 32.2763 119.173 PRESSAVG: 589700 -23.3305 -102.093 12.1032 -102.093 -39.3346 -31.2695 12.1032 -31.2695 -59.8342 GPRESSAVG: 589700 -30.2791 -94.5393 18.9073 -100.59 -24.9729 -24.2403 5.86214 -42.0023 -61.1206 ENERGY: 589700 2847.9757 12359.7468 6522.4794 261.0620 -120739.2604 1287.4660 0.0000 0.0000 32191.4452 -65269.0852 313.4755 -65049.8393 -65036.3469 311.3795 -72.9366 -45.9821 459550.7434 -40.8331 -38.7909 PRESSURE: 589750 -6.0398 72.6335 -318.957 72.6335 286.589 -52.8609 -318.957 -52.8609 239.984 GPRESSURE: 589750 121.686 43.2186 -347.072 79.3918 280.436 47.1215 -312.751 -161.997 294.237 PRESSAVG: 589750 8.44547 -43.6725 -119.293 -43.6725 -84.0458 -36.0919 -119.293 -36.0919 -79.2653 GPRESSAVG: 589750 9.08687 -59.6452 -118.626 -40.6966 -85.2684 -34.8796 -115.332 -25.8278 -70.793 ENERGY: 589750 2961.4481 12471.9502 6565.4174 259.9833 -120871.0417 1398.5603 0.0000 0.0000 31933.4915 -65280.1909 310.9636 -65057.1968 -65058.6139 311.0956 173.5109 232.1195 457850.9154 -51.6219 -48.9915 PRESSURE: 589800 -131.834 -223.839 -350.45 -223.839 323.979 -210.466 -350.45 -210.466 -170.353 GPRESSURE: 589800 -150.063 -170.676 -206.031 -114.921 295.549 -238.207 -373.503 -219.599 -72.3275 PRESSAVG: 589800 43.7626 75.239 -161.935 75.239 36.5297 -100.269 -161.935 -100.269 18.5075 GPRESSAVG: 589800 55.4241 91.9802 -174.868 82.4125 25.1967 -104.258 -155.64 -104.31 19.6382 ENERGY: 589800 2873.1015 12610.1885 6623.7839 268.2275 -120668.9213 1273.5903 0.0000 0.0000 31771.0156 -65249.0141 309.3814 -65020.5203 -65040.9861 311.3598 7.2640 24.3860 459026.9955 32.9333 33.4197 PRESSURE: 589850 171.916 -82.1239 -15.0854 -82.1239 -26.0545 435.159 -15.0854 435.159 107.289 GPRESSURE: 589850 177.759 -26.3159 -115.589 -186.567 -31.3307 269.065 -47.3781 298.108 154.02 PRESSAVG: 589850 -12.0327 -52.7291 87.2884 -52.7291 74.7183 44.9003 87.2884 44.9003 55.3647 GPRESSAVG: 589850 -18.7191 -58.8349 92.8136 -67.1341 80.8174 34.3466 79.8241 40.7533 56.4588 ENERGY: 589850 2916.6149 12629.1401 6588.9666 273.3957 -121040.0865 1504.6555 0.0000 0.0000 32026.1234 -65101.1903 311.8656 -64870.7283 -64897.5159 311.2626 84.3836 100.1495 457786.6946 39.3501 39.5190 PRESSURE: 589900 -117.245 -232.053 -12.0014 -232.053 -445.861 126.795 -12.0014 126.795 -128.708 GPRESSURE: 589900 -150.227 -217.978 15.1659 37.9493 -335.319 -65.0459 16.4866 235.547 -150.13 PRESSAVG: 589900 11.8333 -132.932 -14.244 -132.932 -86.3817 -6.95201 -14.244 -6.95201 -62.471 GPRESSAVG: 589900 19.1765 -134.528 -19.762 -117.601 -84.5259 -0.476309 2.37231 6.39407 -63.3651 ENERGY: 589900 2897.0678 12614.7242 6557.5952 282.0683 -120642.5006 1235.0105 0.0000 0.0000 32060.4465 -64995.5880 312.1998 -64771.7873 -64770.2577 312.4263 -230.6048 -211.8920 459167.0330 -45.6732 -42.9049 PRESSURE: 589950 -182.455 -21.8299 103.305 -21.8299 235.912 170.312 103.305 170.312 335.77 GPRESSURE: 589950 -139.413 -106.433 103.426 124.606 195.1 179.42 22.5787 110.209 357.185 PRESSAVG: 589950 76.985 -58.7962 -23.0862 -58.7962 -2.02554 -27.3889 -23.0862 -27.3889 118.134 GPRESSAVG: 589950 69.2111 -53.2188 -15.8071 -66.9623 -6.16052 -29.5018 -33.4957 -43.4759 123.653 ENERGY: 589950 2885.5663 12546.5100 6569.3584 272.1394 -121028.6275 1523.6355 0.0000 0.0000 32108.3518 -65123.0661 312.6663 -64901.1613 -64887.4511 311.3110 129.7424 137.6236 458253.5183 64.3645 62.2347 WRITING COORDINATES TO DCD FILE AT STEP 590000 WRITING COORDINATES TO RESTART FILE AT STEP 590000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 590000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 590000 172.096 8.79509 1.03398 8.79509 115.593 -75.7035 1.03398 -75.7035 114.193 GPRESSURE: 590000 170.063 -104.228 29.8486 104.285 140.682 -73.9804 18.5673 -25.1753 146.76 PRESSAVG: 590000 -14.8934 -62.1442 74.4442 -62.1442 47.5701 -68.3984 74.4442 -68.3984 59.8964 GPRESSAVG: 590000 -11.9477 -67.2832 70.4878 -68.8372 48.4614 -59.3902 73.863 -54.3827 58.0379 TIMING: 590000 CPU: 2482.86, 0.0279569/step Wall: 2482.86, 0.0279569/step, 1.25806 hours remaining, 81669 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: 590000 2904.1766 12598.3470 6556.0280 261.9447 -120979.0943 1569.2778 0.0000 0.0000 31991.3792 -65097.9410 311.5273 -64868.9693 -64884.6813 312.2009 133.9605 152.5017 458309.3925 30.8577 31.5172 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 590000 PRESSURE: 590050 117.287 -100.141 -34.3804 -100.141 579.52 83.401 -34.3804 83.401 382.335 GPRESSURE: 590050 163.727 22.2332 -26.2215 -70.8573 547.906 12.2616 -88.3456 -1.91322 411.868 PRESSAVG: 590050 58.3159 -46.7555 -6.62743 -46.7555 -61.7814 -3.20273 -6.62743 -3.20273 19.8733 GPRESSAVG: 590050 58.1929 -40.3523 -14.7067 -44.2055 -62.0771 -3.57134 -11.6062 -18.4379 16.3039 ENERGY: 590050 2943.2147 12498.7314 6577.9073 255.9960 -121077.6884 1486.1494 0.0000 0.0000 32203.6993 -65111.9903 313.5948 -64888.4520 -64885.4873 311.1712 359.7140 374.5003 458872.9886 5.4693 4.1399 PRESSURE: 590100 -128.043 -42.6642 -2.31436 -42.6642 -351.872 -164.977 -2.31436 -164.977 -156.032 GPRESSURE: 590100 -17.07 -98.0613 -29.0933 23.1248 -323.959 31.9943 44.4524 -209.882 -207.264 PRESSAVG: 590100 19.2707 -38.6273 -167.871 -38.6273 158.885 -123.9 -167.871 -123.9 2.9586 GPRESSAVG: 590100 21.0232 -33.0072 -162.366 -37.6238 146.054 -124.337 -155.03 -109.348 9.34326 ENERGY: 590100 2926.2081 12486.1583 6597.4393 259.0361 -121158.1832 1534.7981 0.0000 0.0000 32192.0213 -65162.5219 313.4811 -64937.9338 -64936.1827 311.6599 -211.9826 -182.7644 459236.1384 60.3713 58.8067 PRESSURE: 590150 436.775 -44.1025 254.676 -44.1025 -70.9811 111.273 254.676 111.273 -227.989 GPRESSURE: 590150 360.434 -74.0916 207.17 80.6948 57.0266 24.503 336.091 210.134 -241.023 PRESSAVG: 590150 -35.0735 -3.61512 65.8206 -3.61512 -53.7306 7.74587 65.8206 7.74587 -37.6599 GPRESSAVG: 590150 -34.622 -15.0779 57.997 0.475071 -45.0081 2.48852 60.4229 13.3523 -49.2504 ENERGY: 590150 2914.7146 12560.0407 6644.4114 265.4303 -120984.4677 1376.9359 0.0000 0.0000 32020.5032 -65202.4316 311.8109 -64976.3524 -64979.7986 312.1056 45.9352 58.8126 460117.8774 -42.1547 -42.9602 PRESSURE: 590200 43.4245 220.761 -115.76 220.761 -109.692 -59.5254 -115.76 -59.5254 231.388 GPRESSURE: 590200 103.297 244.228 2.99576 158.286 -59.5342 -90.6726 -134.784 -30.8571 287.432 PRESSAVG: 590200 -8.90574 41.7032 -67.0786 41.7032 -86.7108 -69.6594 -67.0786 -69.6594 -115.643 GPRESSAVG: 590200 -4.28263 39.5633 -59.8037 31.323 -97.9402 -75.2908 -66.1336 -75.2972 -103.606 ENERGY: 590200 2826.9454 12548.5715 6520.0668 267.1028 -121096.5891 1533.7564 0.0000 0.0000 32053.4777 -65346.6685 312.1320 -65120.2316 -65127.0870 311.2818 55.0401 110.3983 459516.9677 -70.4198 -68.6097 PRESSURE: 590250 -246.308 -334.298 -5.64556 -334.298 -440.763 -110.623 -5.64556 -110.623 -258.631 GPRESSURE: 590250 -163.387 -310.386 -2.24219 -184.201 -462.328 -24.362 108.311 84.6152 -228.429 PRESSAVG: 590250 -29.4614 -52.7382 -70.0141 -52.7382 8.13233 -69.0004 -70.0141 -69.0004 25.136 GPRESSAVG: 590250 -28.9272 -49.6829 -64.7599 -40.6042 6.69978 -59.7126 -71.5465 -56.492 25.6516 ENERGY: 590250 2875.7897 12637.8843 6536.1052 256.6619 -120803.5977 1331.2460 0.0000 0.0000 31850.3434 -65315.5672 310.1539 -65090.8942 -65096.1098 311.1193 -315.2338 -284.7146 460045.7910 1.2690 1.1414 PRESSURE: 590300 -42.727 -21.3641 85.9451 -21.3641 -152.923 113.434 85.9451 113.434 97.9283 GPRESSURE: 590300 33.6217 18.3115 117.871 -1.52757 -56.2707 -51.3751 120.973 60.5683 -11.4576 PRESSAVG: 590300 -18.5655 45.2739 115.129 45.2739 -62.284 64.6454 115.129 64.6454 12.6088 GPRESSAVG: 590300 -26.5323 47.9654 102.782 40.912 -61.2113 66.2519 119.882 60.0804 7.88071 ENERGY: 590300 2915.4008 12412.0774 6544.0983 274.3687 -120791.3203 1441.1318 0.0000 0.0000 31949.4635 -65254.7798 311.1191 -65033.3944 -65026.7326 310.8149 -32.5738 -11.3689 459654.2559 -22.7469 -26.6209 PRESSURE: 590350 -57.5179 -103.706 -70.5249 -103.706 122.758 -211.731 -70.5249 -211.731 -256.767 GPRESSURE: 590350 -78.6971 11.6744 63.1087 -85.538 84.009 -49.6736 -106.546 -200.202 -181.945 PRESSAVG: 590350 5.40631 -9.89841 -11.8421 -9.89841 6.76326 109.338 -11.8421 109.338 48.8496 GPRESSAVG: 590350 14.9235 -3.14105 -8.37581 -19.1689 6.13743 101.393 -15.5024 109.081 39.368 ENERGY: 590350 2876.6615 12559.3260 6606.4110 256.7165 -120775.3184 1424.6567 0.0000 0.0000 31836.5733 -65214.9733 310.0198 -64990.1951 -64994.7919 310.9224 -63.8424 -58.8778 459470.3717 20.3397 20.1430 LDB: TIME 2500.29 LOAD: AVG 2.56684 MAX 2.68268 PROXIES: TOTAL 426 MAXPE 7 MAXPATCH 8 None 0.65322 LDB: TIME 2500.29 LOAD: AVG 2.56684 MAX 2.61505 PROXIES: TOTAL 446 MAXPE 9 MAXPATCH 9 Refine 0.65322 PRESSURE: 590400 386.747 73.4893 105.44 73.4893 -36.3938 -119.293 105.44 -119.293 -128.133 GPRESSURE: 590400 333.825 -27.1408 180.058 125.373 87.8523 -96.1356 129.78 -237.869 -109.406 PRESSAVG: 590400 0.411238 19.0138 -75.1968 19.0138 -58.0879 57.0549 -75.1968 57.0549 -7.91855 GPRESSAVG: 590400 -2.9627 4.60729 -65.765 27.0759 -56.0811 59.5875 -79.5796 59.2009 -7.93897 ENERGY: 590400 2859.8287 12505.4049 6540.1831 259.5215 -120919.8065 1492.9943 0.0000 0.0000 32022.8773 -65238.9967 311.8340 -65017.0295 -65011.9023 311.2039 74.0731 104.0905 458492.4369 -21.8651 -22.3276 PRESSURE: 590450 24.0762 -221.658 79.5553 -221.658 -150.408 222.786 79.5553 222.786 67.264 GPRESSURE: 590450 96.4997 -317.631 -12.9031 -90.5545 -191.86 117.381 125.939 27.5271 123.326 PRESSAVG: 590450 -107.326 -22.7712 -2.99762 -22.7712 5.94358 0.544027 -2.99762 0.544027 -29.0739 GPRESSAVG: 590450 -117.053 -21.919 -12.4329 -13.7869 2.9516 1.85434 8.62361 -14.205 -22.0921 ENERGY: 590450 2906.6000 12550.7284 6540.2229 261.7205 -120778.9086 1370.9532 0.0000 0.0000 31862.2549 -65286.4287 310.2699 -65063.3247 -65064.5486 311.1120 -19.6892 9.3219 459541.2690 -43.4853 -45.3978 PRESSURE: 590500 107.647 -159.056 -247.662 -159.056 447.84 -11.816 -247.662 -11.816 78.4865 GPRESSURE: 590500 135.273 -253.403 -280.456 -81.1632 430.98 39.5585 -166 -100.969 115.945 PRESSAVG: 590500 43.8874 -50.2018 -60.8936 -50.2018 48.3619 51.979 -60.8936 51.979 13.8428 GPRESSAVG: 590500 53.7679 -37.4014 -71.686 -52.0244 40.8446 45.4537 -61.0595 50.3539 13.4191 TIMING: 590500 CPU: 2496.92, 0.0281347/step Wall: 2496.92, 0.0281347/step, 1.26215 hours remaining, 81525 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: 590500 2858.1524 12415.7983 6585.0644 239.9378 -120805.3988 1451.7963 0.0000 0.0000 31846.3994 -65408.2502 310.1155 -65190.9689 -65171.4084 310.6172 211.3247 227.3990 459278.6860 35.3640 36.0105 PRESSURE: 590550 282.693 -229.822 -23.9544 -229.822 -102.154 92.2951 -23.9544 92.2951 88.1141 GPRESSURE: 590550 222.582 -395.416 124.284 -181.019 -60.8234 57.1507 45.0007 68.355 203.165 PRESSAVG: 590550 -17.9174 -59.225 -5.45196 -59.225 177.625 90.1489 -5.45196 90.1489 -5.78055 GPRESSAVG: 590550 -27.5577 -54.9425 7.88444 -61.092 188.877 88.7645 2.06846 94.199 -4.78112 ENERGY: 590550 2839.7740 12473.7525 6505.3697 269.8319 -120686.2931 1324.9180 0.0000 0.0000 31907.1378 -65365.5091 310.7069 -65142.8791 -65149.9657 310.1487 89.5511 121.6415 458325.2183 51.3090 52.1793 PRESSURE: 590600 -113.161 187.847 56.6037 187.847 25.0149 1.45936 56.6037 1.45936 -165.349 GPRESSURE: 590600 -72.8914 187.912 66.9755 200.827 -60.9058 -139.367 36.948 -38.2429 -84.9957 PRESSAVG: 590600 12.4379 5.99775 -28.739 5.99775 -17.9424 -64.8109 -28.739 -64.8109 -0.15908 GPRESSAVG: 590600 18.2636 3.78152 -27.2927 10.158 -29.9546 -68.7069 -35.3065 -59.8371 5.16672 ENERGY: 590600 2880.8975 12499.4901 6595.3879 280.9851 -120611.5890 1205.5178 0.0000 0.0000 31706.3914 -65442.9191 308.7521 -65221.6219 -65223.0279 310.2496 -84.4983 -72.9310 459534.3021 -1.8879 -2.1748 PRESSURE: 590650 333.138 -362.816 -148.068 -362.816 17.2555 -220.178 -148.068 -220.178 188.522 GPRESSURE: 590650 408.864 -350.617 -168.167 -362.2 15.9849 -292.633 -45.2519 -72.5262 189.872 PRESSAVG: 590650 -9.67168 -39.9522 -44.9255 -39.9522 3.41166 -86.4216 -44.9255 -86.4216 81.4404 GPRESSAVG: 590650 -11.6703 -41.8688 -49.5781 -43.3938 9.47139 -89.6486 -48.2035 -96.0694 74.0701 ENERGY: 590650 2876.6213 12524.5193 6533.3426 261.3142 -120700.3224 1254.7467 0.0000 0.0000 31841.8909 -65407.8875 310.0716 -65188.1494 -65184.8417 310.2499 179.6386 204.9072 457679.7428 25.0601 23.9571 PRESSURE: 590700 51.0158 -83.2665 166.606 -83.2665 142.374 128.982 166.606 128.982 -117.064 GPRESSURE: 590700 64.1959 -65.9174 180.787 14.5188 241.427 133.409 202.198 7.08103 -173.124 PRESSAVG: 590700 -10.5663 -32.8703 -66.4295 -32.8703 51.8161 64.1037 -66.4295 64.1037 16.55 GPRESSAVG: 590700 -10.6867 -38.1013 -53.377 -18.6297 57.7763 62.9753 -59.4149 73.1561 14.6323 ENERGY: 590700 2748.4877 12281.0459 6584.0077 276.3870 -120827.1020 1374.0261 0.0000 0.0000 32131.9505 -65431.1971 312.8961 -65209.8041 -65212.3304 311.0880 25.4418 44.1663 458346.4617 19.2666 20.5740 PRESSURE: 590750 -30.5991 65.606 321.987 65.606 141.732 484.508 321.987 484.508 -433.696 GPRESSURE: 590750 11.1857 -52.1917 318.219 3.56853 165.108 427.153 373.385 366.246 -438.702 PRESSAVG: 590750 -14.7075 -21.7023 164.436 -21.7023 51.6408 67.5793 164.436 67.5793 -62.6671 GPRESSAVG: 590750 -17.8657 -21.9131 167.693 -28.6949 41.589 76.067 151.89 57.9936 -55.1982 ENERGY: 590750 2911.2688 12492.8118 6570.5231 268.9284 -120821.8221 1298.5248 0.0000 0.0000 31813.5341 -65466.2311 309.7954 -65244.4490 -65246.2830 310.6350 -107.5211 -87.4694 459025.3392 -8.5779 -10.4916 PRESSURE: 590800 -400.819 -312.827 165.617 -312.827 322.109 -83.3301 165.617 -83.3301 -158.662 GPRESSURE: 590800 -314.274 -279.369 148.464 -122.507 354.092 -57.3354 80.2106 -5.50903 -176.379 PRESSAVG: 590800 58.1221 -55.9827 41.7915 -55.9827 32.6621 -31.4151 41.7915 -31.4151 -0.955747 GPRESSAVG: 590800 63.7096 -62.4959 42.6212 -58.7114 38.4251 -31.2458 42.175 -34.5318 -7.14959 ENERGY: 590800 2852.1824 12518.2219 6579.0499 260.7354 -120839.2495 1381.9982 0.0000 0.0000 31786.6964 -65460.3654 309.5341 -65239.1859 -65239.7249 310.9559 -79.1239 -45.5203 458505.8852 29.9428 31.6617 PRESSURE: 590850 -38.6389 7.7553 96.8515 7.7553 30.6178 -38.0128 96.8515 -38.0128 -402.341 GPRESSURE: 590850 -54.5674 3.39715 -3.80188 -25.3603 90.7953 -152.008 119.395 -59.0468 -391.535 PRESSAVG: 590850 68.9203 -147.258 22.3763 -147.258 73.4531 -162.958 22.3763 -162.958 -35.2842 GPRESSAVG: 590850 66.1532 -139.468 6.71002 -145.055 72.2677 -155.345 31.4488 -164.072 -36.1724 ENERGY: 590850 2915.9243 12347.6199 6596.0327 258.9526 -120648.2051 1274.8149 0.0000 0.0000 31880.3626 -65374.4981 310.4462 -65152.8212 -65155.8657 310.7440 -136.7873 -118.4357 458954.1891 35.6964 34.0828 PRESSURE: 590900 -199.198 136.259 -40.9751 136.259 -301.735 59.8076 -40.9751 59.8076 -216.085 GPRESSURE: 590900 -139.583 102.179 39.4604 7.02443 -284.594 75.9266 16.6242 24.5476 -242.248 PRESSAVG: 590900 -63.2908 22.9962 -42.8788 22.9962 75.7972 35.4214 -42.8788 35.4214 41.2292 GPRESSAVG: 590900 -72.6251 17.8538 -38.629 11.4374 71.0232 20.3126 -37.552 43.4638 49.4891 ENERGY: 590900 2903.1386 12496.3403 6603.5737 286.4919 -120875.2300 1273.7761 0.0000 0.0000 31986.0570 -65325.8523 311.4754 -65104.1891 -65106.4669 310.2377 -239.0061 -222.1420 459181.4455 17.9119 15.9624 PRESSURE: 590950 159.863 -304.125 253.804 -304.125 377.79 52.6283 253.804 52.6283 196.963 GPRESSURE: 590950 144.581 -218.534 141.924 -196.16 332.804 230.599 315.871 186.55 403.102 PRESSAVG: 590950 18.2304 0.0298557 13.8829 0.0298557 -26.1907 75.63 13.8829 75.63 -40.5611 GPRESSAVG: 590950 26.6081 3.63512 8.84677 6.53982 -19.8469 86.4915 18.0834 71.7305 -44.9716 ENERGY: 590950 2905.8430 12428.4545 6541.4475 246.7550 -120735.8225 1450.8521 0.0000 0.0000 31868.0582 -65294.4121 310.3264 -65074.4433 -65067.7351 311.0456 244.8721 293.4957 459664.4389 -16.1738 -12.7368 WRITING COORDINATES TO DCD FILE AT STEP 591000 WRITING COORDINATES TO RESTART FILE AT STEP 591000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 591000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 591000 -348.774 -5.72775 -210.796 -5.72775 -198.831 130.554 -210.796 130.554 -260.669 GPRESSURE: 591000 -253.904 -32.2062 -123.469 142.942 -225.173 200.462 -74.0873 94.0532 -230.38 PRESSAVG: 591000 -38.1324 16.7084 -27.3845 16.7084 52.9681 -52.137 -27.3845 -52.137 73.4804 GPRESSAVG: 591000 -42.966 25.497 -22.5527 10.4243 56.4785 -54.5755 -20.8543 -48.9703 76.2389 TIMING: 591000 CPU: 2511, 0.028147/step Wall: 2511, 0.028147/step, 1.2588 hours remaining, 81661 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: 591000 2870.3776 12425.6009 6520.9432 251.8211 -120493.4543 1166.4462 0.0000 0.0000 32005.5193 -65252.7460 311.6650 -65030.7790 -65031.8839 311.0169 -269.4246 -236.4856 461080.8913 29.4387 29.9171 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 591000 PRESSURE: 591050 -37.3357 48.0326 33.9922 48.0326 195.485 107.379 33.9922 107.379 -353.082 GPRESSURE: 591050 69.8009 39.6738 103.843 74.0185 252.692 24.3314 114.768 -1.2214 -418.52 PRESSAVG: 591050 -35.7073 -42.953 150.595 -42.953 -14.2551 -40.8805 150.595 -40.8805 -0.778759 GPRESSAVG: 591050 -34.8753 -54.1789 154.322 -29.3865 -18.9603 -52.3803 137.296 -42.7858 -0.192382 ENERGY: 591050 2939.9700 12430.9777 6565.7714 275.7815 -120734.8497 1529.9862 0.0000 0.0000 31667.1768 -65325.1860 308.3702 -65095.9731 -65125.1184 310.9944 -64.9776 -32.0092 459787.6684 -16.9137 -18.0093 PRESSURE: 591100 -178.782 254.932 -99.7458 254.932 -201.872 124.255 -99.7458 124.255 214.491 GPRESSURE: 591100 -224.466 131.117 -154.587 235.365 -125.381 22.4579 -125.819 157.28 213.117 PRESSAVG: 591100 17.9818 -76.5171 93.7983 -76.5171 9.6608 74.4168 93.7983 74.4168 -1.54948 GPRESSAVG: 591100 4.38191 -83.2343 84.1934 -73.7752 15.6364 82.6903 99.2129 65.1255 -1.20556 ENERGY: 591100 2845.8587 12460.1335 6536.1086 275.7702 -120545.1420 1243.2036 0.0000 0.0000 31805.5386 -65378.5288 309.7176 -65153.7644 -65163.3434 309.8608 -55.3873 -45.5765 459425.9488 8.6977 6.2709 PRESSURE: 591150 -206.229 -76.6093 277.401 -76.6093 223.624 -232.653 277.401 -232.653 0.352715 GPRESSURE: 591150 -134.471 244.139 414.188 -150.187 177.261 -341.352 85.0616 -213.042 72.4248 PRESSAVG: 591150 -30.6792 8.99821 40.1446 8.99821 -18.608 -118.735 40.1446 -118.735 8.50538 GPRESSAVG: 591150 -23.7448 26.4921 35.7014 -5.40416 -26.561 -117.283 30.0821 -111.962 16.0195 ENERGY: 591150 2879.8470 12337.0754 6476.7433 270.2360 -120338.7734 1198.6327 0.0000 0.0000 31673.5217 -65502.7173 308.4320 -65279.2340 -65287.2830 309.3377 5.9158 38.4050 459316.7901 -13.5940 -11.4288 PRESSURE: 591200 251.244 251.053 -214.443 251.053 -58.0823 180.523 -214.443 180.523 -197.814 GPRESSURE: 591200 196.648 214.445 -233.28 175.564 41.5517 288.703 -28.346 165.561 -151.894 PRESSAVG: 591200 48.4348 -60.6369 43.4175 -60.6369 14.5985 -18.0107 43.4175 -18.0107 -128.299 GPRESSAVG: 591200 44.4754 -67.9428 49.5162 -53.5531 20.8208 -13.5437 37.7238 -23.0745 -128.44 ENERGY: 591200 2838.4250 12392.3556 6547.4941 273.1833 -120821.2910 1355.0211 0.0000 0.0000 31945.2604 -65469.5515 311.0782 -65249.8366 -65244.9292 308.8628 -1.5508 28.7683 458345.0106 -21.7552 -21.0479 PRESSURE: 591250 -613.624 -178.107 101.004 -178.107 -5.69868 194.77 101.004 194.77 323.222 GPRESSURE: 591250 -493.772 -208.684 41.5403 -189.598 92.3476 344.012 69.6252 112.827 222.249 PRESSAVG: 591250 75.7923 -179.967 -15.8566 -179.967 11.9928 -88.7024 -15.8566 -88.7024 -5.02378 GPRESSAVG: 591250 70.9219 -178.564 -7.81889 -187.099 11.6449 -82.9737 -6.77225 -83.9616 -2.02731 ENERGY: 591250 2810.9901 12456.1669 6527.8607 274.7798 -120836.1543 1312.1948 0.0000 0.0000 31931.7647 -65522.3973 310.9467 -65302.0484 -65300.0393 310.0572 -98.7005 -59.7253 459770.0939 27.5871 26.8465 PRESSURE: 591300 -97.5677 33.6323 151.669 33.6323 -115.172 190.978 151.669 190.978 -223.465 GPRESSURE: 591300 -96.5414 146.526 121.614 -23.9743 -66.8549 216.206 174.62 299.792 -160.506 PRESSAVG: 591300 -16.2137 14.7243 9.17275 14.7243 -12.3678 -12.2335 9.17275 -12.2335 -20.0041 GPRESSAVG: 591300 -15.5559 14.2274 4.84041 8.23171 -6.99871 -17.8486 -7.79388 -4.28157 -30.3161 ENERGY: 591300 2888.7001 12456.5790 6496.5560 259.2476 -120929.9209 1462.5649 0.0000 0.0000 31880.4138 -65485.8595 310.4467 -65261.5385 -65273.5082 309.8092 -145.4013 -107.9673 459669.2220 -16.1952 -17.6236 PRESSURE: 591350 174.09 -246.372 -216.075 -246.372 210.009 300.665 -216.075 300.665 34.0746 GPRESSURE: 591350 126.687 -297.745 -213.92 -242.163 292.938 456.297 -157.742 336.389 19.4702 PRESSAVG: 591350 45.8766 -52.2131 -43.9337 -52.2131 17.8393 132.062 -43.9337 132.062 3.39089 GPRESSAVG: 591350 44.2496 -57.6612 -51.7119 -35.8748 11.4564 128.926 -26.1838 129.756 7.38013 ENERGY: 591350 2955.9920 12379.4910 6581.0200 260.3684 -120731.7060 1463.2369 0.0000 0.0000 31660.1286 -65431.4691 308.3016 -65207.1157 -65216.6523 310.4414 139.3912 146.3648 459090.4022 22.3689 21.0287 PRESSURE: 591400 447.148 -131.155 186.246 -131.155 192.648 26.6153 186.246 26.6153 -156.128 GPRESSURE: 591400 394.213 -138.164 97.283 44.3504 258.469 144.166 169.284 20.2801 -61.9602 PRESSAVG: 591400 1.292 -68.2193 12.9302 -68.2193 84.967 87.2938 12.9302 87.2938 48.6043 GPRESSAVG: 591400 12.2237 -62.1246 12.6935 -67.0495 84.7885 83.6228 13.9682 96.4752 43.0822 ENERGY: 591400 2842.7219 12464.0762 6543.5935 275.9538 -121018.0513 1585.0064 0.0000 0.0000 31846.3009 -65460.3986 310.1145 -65240.4115 -65233.8055 309.4911 161.2226 196.9073 458382.4744 44.9544 46.6981 PRESSURE: 591450 210.492 -210.24 -152.446 -210.24 -149.352 -102.889 -152.446 -102.889 74.1632 GPRESSURE: 591450 275.079 -289.686 -197.562 -168.703 -83.0421 -53.9273 -94.387 -86.5363 -17.5863 PRESSAVG: 591450 -12.5219 -39.1471 -32.0865 -39.1471 -79.1098 -66.594 -32.0865 -66.594 17.9775 GPRESSAVG: 591450 -17.6348 -49.1533 -16.5975 -34.6395 -71.4646 -66.5397 -39.3728 -70.259 22.8869 ENERGY: 591450 2765.7025 12501.3201 6523.9918 266.2848 -120879.5708 1365.0996 0.0000 0.0000 31992.1656 -65465.0063 311.5349 -65246.7393 -65238.1144 310.2428 45.1012 58.1501 458940.3898 -24.5514 -22.0708 PRESSURE: 591500 184.994 -290.958 -50.8536 -290.958 138.597 -103.25 -50.8536 -103.25 -127.082 GPRESSURE: 591500 335.84 -210.393 61.7853 -152.42 60.6257 -319.972 -152.429 -180.521 -147.369 PRESSAVG: 591500 6.02457 -156.175 -72.7737 -156.175 21.7221 78.2429 -72.7737 78.2429 -47.2902 GPRESSAVG: 591500 3.37171 -147.532 -80.3902 -173.198 19.6799 77.4221 -82.188 68.0904 -46.2068 TIMING: 591500 CPU: 2524.98, 0.0279632/step Wall: 2524.98, 0.0279632/step, 1.24669 hours remaining, 81550 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: 591500 2817.7404 12327.6623 6584.6595 249.2025 -120518.9958 1310.0312 0.0000 0.0000 31809.7494 -65419.9505 309.7586 -65201.2285 -65195.1129 309.6702 65.5029 83.0319 459315.0196 -6.5145 -7.7184 PRESSURE: 591550 44.5201 -205.485 -89.1739 -205.485 -356.834 9.80611 -89.1739 9.80611 -91.2259 GPRESSURE: 591550 115.627 -67.9577 -35.0213 -120.867 -442.827 118.558 38.3776 -56.9084 -39.2321 PRESSAVG: 591550 -7.78102 -96.9756 -145.451 -96.9756 -53.1027 34.9539 -145.451 34.9539 89.394 GPRESSAVG: 591550 -3.33066 -87.134 -153.742 -88.5528 -61.547 28.6282 -128.215 42.1714 86.0626 ENERGY: 591550 2907.8733 12311.8452 6599.2289 270.0297 -120646.6306 1389.7887 0.0000 0.0000 31775.9492 -65391.9157 309.4294 -65169.3538 -65178.3066 309.3027 -134.5134 -122.1442 459493.1848 9.5034 7.0617 PRESSURE: 591600 -266.852 -44.597 215.414 -44.597 135.118 63.3698 215.414 63.3698 -248.584 GPRESSURE: 591600 -179.653 -109.289 159.404 -59.5556 130.049 73.2891 193.475 98.9142 -261.766 PRESSAVG: 591600 -10.7188 -11.3626 -13.2471 -11.3626 -77.8973 -5.56538 -13.2471 -5.56538 -10.1979 GPRESSAVG: 591600 -22.8818 -13.8054 -8.09952 -2.4233 -72.194 8.11482 -10.7044 -17.8203 -8.05666 ENERGY: 591600 2874.1844 12369.7729 6585.5757 286.6564 -120580.0910 1295.0449 0.0000 0.0000 31902.9105 -65265.9462 310.6658 -65046.4189 -65047.4485 310.0696 -126.7725 -103.7897 459751.1689 -32.9380 -34.3775 PRESSURE: 591650 453.219 150.699 -120.273 150.699 -113.593 17.8436 -120.273 17.8436 -25.8631 GPRESSURE: 591650 505.125 147.852 -40.8515 92.7347 -119.843 -20.3662 -195.12 184.486 24.1704 PRESSAVG: 591650 107.85 -43.1462 -96.7644 -43.1462 -73.1518 76.6244 -96.7644 76.6244 30.9829 GPRESSAVG: 591650 110.5 -62.7434 -96.041 -50.1384 -74.1824 67.6216 -107.009 89.3878 25.2724 ENERGY: 591650 2873.7096 12431.5426 6566.6691 262.4373 -120806.3312 1486.9162 0.0000 0.0000 31923.1533 -65261.9032 310.8629 -65041.7326 -65036.3160 311.2131 104.5877 136.4839 459151.1938 21.8938 20.5300 PRESSURE: 591700 -115.031 -47.4876 -47.6411 -47.4876 -226.544 192.91 -47.6411 192.91 22.3405 GPRESSURE: 591700 -110.366 25.2538 -17.9118 -124.932 -150.561 116.494 -161.909 79.725 34.948 PRESSAVG: 591700 -42.313 -118.532 -128.645 -118.532 -28.5823 -109.406 -128.645 -109.406 -15.4516 GPRESSAVG: 591700 -48.3663 -115.275 -119.225 -124.012 -27.7409 -114.055 -131.163 -101.392 -13.5059 ENERGY: 591700 2874.8771 12505.7526 6642.6557 256.9037 -121016.5509 1494.5796 0.0000 0.0000 31912.0802 -65329.7021 310.7551 -65107.9869 -65107.1549 310.4416 -106.4112 -75.3265 459371.9831 -28.7823 -29.8710 PRESSURE: 591750 -100.755 267.968 34.7267 267.968 71.546 -8.49102 34.7267 -8.49102 -481.302 GPRESSURE: 591750 18.9178 309.645 -65.8161 260.607 -7.452 -111.873 13.3096 -32.4062 -450.359 PRESSAVG: 591750 4.62341 2.33581 -23.5978 2.33581 -25.0099 -47.1626 -23.5978 -47.1626 -97.5928 GPRESSAVG: 591750 11.2649 9.06446 -25.622 7.59604 -28.7815 -54.9013 -27.5307 -48.1243 -97.2147 ENERGY: 591750 2919.1324 12515.6366 6627.9152 256.8754 -120808.3283 1275.0365 0.0000 0.0000 31890.8291 -65322.9030 310.5481 -65097.7981 -65109.7897 310.2941 -170.1702 -146.2978 459668.3830 -39.3264 -38.2438 PRESSURE: 591800 205.601 -73.8372 212.393 -73.8372 656.946 260.627 212.393 260.627 66.5669 GPRESSURE: 591800 239.905 -28.928 155.825 -122.799 627.57 182.422 156.487 173.637 108.281 PRESSAVG: 591800 -4.05568 -4.90966 -27.4576 -4.90966 19.7156 42.8705 -27.4576 42.8705 -72.9376 GPRESSAVG: 591800 -3.65693 -3.05606 -32.7336 -1.24203 10.5644 39.4482 -23.9019 25.0824 -66.4223 ENERGY: 591800 2847.7677 12387.9309 6575.0336 268.0718 -121021.2320 1571.0782 0.0000 0.0000 31979.7806 -65391.5691 311.4143 -65166.9338 -65173.3044 310.2119 309.7048 325.2521 458993.9029 -19.0926 -19.8383 PRESSURE: 591850 -122.996 -21.6957 -27.7495 -21.6957 -641.501 20.9103 -27.7495 20.9103 -137.124 GPRESSURE: 591850 -137.961 31.1238 92.2442 12.5031 -516.758 115.829 -69.715 131.805 -191.572 PRESSAVG: 591850 89.4946 52.5008 211.894 52.5008 91.3087 79.8514 211.894 79.8514 23.1954 GPRESSAVG: 591850 78.449 58.6634 213.748 35.2394 106.237 95.6095 206.918 80.0356 19.2736 ENERGY: 591850 2870.1595 12662.6527 6483.7939 237.2672 -120580.6930 1413.4079 0.0000 0.0000 31718.5579 -65194.8538 308.8706 -64971.2642 -64978.2478 309.8627 -300.5403 -282.0973 458978.3133 67.9996 67.9864 PRESSURE: 591900 252.058 72.6508 203.26 72.6508 -39.3464 -285.319 203.26 -285.319 194.229 GPRESSURE: 591900 227.314 144.125 7.99593 42.7307 88.5806 -306.146 129.559 -296.765 160.722 PRESSAVG: 591900 -47.5974 7.51151 33.4042 7.51151 -15.8711 -60.1974 33.4042 -60.1974 -39.2132 GPRESSAVG: 591900 -40.1517 11.4994 32.7877 18.9776 -13.0693 -65.0646 23.8602 -59.6499 -42.038 ENERGY: 591900 2912.7544 12594.3731 6572.5070 265.8641 -120820.8809 1420.0160 0.0000 0.0000 31895.2048 -65160.1617 310.5907 -64935.8025 -64943.9174 311.4121 135.6471 158.8721 458049.8214 -34.2272 -31.7530 PRESSURE: 591950 119.572 -0.330464 170.615 -0.330464 148.626 -198.886 170.615 -198.886 170.175 GPRESSURE: 591950 99.6208 -252.69 197.536 -46.8006 113.862 -221.124 -76.63 -214.378 228.768 PRESSAVG: 591950 2.47689 -25.3478 -86.8325 -25.3478 119.427 -20.7329 -86.8325 -20.7329 -43.4732 GPRESSAVG: 591950 8.91402 -31.0484 -93.8906 -29.4432 110.681 -20.3693 -88.2838 -29.5293 -41.4482 ENERGY: 591950 2871.3949 12418.0800 6611.2709 262.6409 -120551.6230 1192.5730 0.0000 0.0000 31915.1767 -65280.4868 310.7852 -65060.9144 -65048.8525 310.3686 146.1247 147.4169 457771.5513 26.1434 26.0488 WRITING COORDINATES TO DCD FILE AT STEP 592000 WRITING COORDINATES TO RESTART FILE AT STEP 592000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 592000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 592000 -68.5685 -37.5119 -7.62363 -37.5119 129.208 -49.4793 -7.62363 -49.4793 -70.0306 GPRESSURE: 592000 -57.281 12.5213 43.9175 5.67373 115.562 -13.4556 32.466 -4.66895 17.1858 PRESSAVG: 592000 -16.5609 63.9531 151.205 63.9531 -61.4298 153.298 151.205 153.298 -7.69234 GPRESSAVG: 592000 -23.0011 65.4614 166.916 61.971 -50.484 155.495 146.916 150.242 -9.39516 TIMING: 592000 CPU: 2539.12, 0.0282808/step Wall: 2539.12, 0.0282808/step, 1.25692 hours remaining, 81677 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: 592000 2890.0750 12554.7791 6621.0563 260.6972 -120987.2852 1418.8447 0.0000 0.0000 31903.9846 -65337.8483 310.6762 -65116.8454 -65110.6285 310.7081 -3.1303 25.1557 458605.2987 -28.5610 -27.6267 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 592000 PRESSURE: 592050 153.341 217.855 232.175 217.855 148.622 -24.1747 232.175 -24.1747 -23.5341 GPRESSURE: 592050 77.1624 216.86 94.2527 151.842 141.761 -84.8681 264.228 -85.6414 86.858 PRESSAVG: 592050 -46.368 -24.8026 4.99646 -24.8026 19.9649 50.8582 4.99646 50.8582 -8.29493 GPRESSAVG: 592050 -37.621 -15.1267 2.29937 -31.3644 15.1951 39.0563 4.82037 52.4143 -9.75421 ENERGY: 592050 2896.0117 12529.7041 6606.0321 281.7128 -121016.6516 1484.6940 0.0000 0.0000 31901.7433 -65316.7536 310.6544 -65094.0103 -65095.3173 310.5436 92.8097 101.9272 458518.1411 -11.5660 -10.7267 PRESSURE: 592100 -263.845 -314.245 -296.291 -314.245 70.8074 -218.699 -296.291 -218.699 -75.9835 GPRESSURE: 592100 -115.622 -340.59 -364.238 -419.494 77.2134 -219.735 -430.329 -245.13 -83.4658 PRESSAVG: 592100 10.9502 -38.1392 -153.467 -38.1392 31.1175 -52.1289 -153.467 -52.1289 54.6957 GPRESSAVG: 592100 16.4736 -54.9415 -164.249 -27.4207 26.4902 -49.4864 -152.659 -55.0827 53.8923 ENERGY: 592100 2861.6071 12527.6625 6604.2749 266.2304 -120882.0794 1407.2030 0.0000 0.0000 31856.9135 -65358.1880 310.2179 -65136.4963 -65133.1001 310.7027 -89.6737 -40.6248 458474.8099 32.2545 32.2854 PRESSURE: 592150 36.7308 -41.3347 -258.424 -41.3347 -315.557 107.347 -258.424 107.347 -481.867 GPRESSURE: 592150 23.6528 -94.9957 -210.311 -100.217 -76.9097 191.594 -201.457 99.3877 -641.567 PRESSAVG: 592150 -38.8892 -82.9446 -158.092 -82.9446 -25.1128 -19.7392 -158.092 -19.7392 -33.0197 GPRESSAVG: 592150 -32.4071 -84.0218 -155.335 -79.1467 -30.4893 -26.3214 -156.889 -10.7924 -36.7494 ENERGY: 592150 2906.7936 12446.9308 6566.1777 256.4080 -120782.8998 1081.8089 0.0000 0.0000 32103.3852 -65421.3955 312.6180 -65201.9520 -65192.3806 310.9233 -253.5646 -231.6078 459496.6804 -32.3406 -33.2153 PRESSURE: 592200 182.411 -290.325 -100.668 -290.325 -48.9134 -6.79414 -100.668 -6.79414 252.503 GPRESSURE: 592200 151.322 -206.62 -151.329 -312.158 8.33268 65.4885 -23.4524 -149.705 261.962 PRESSAVG: 592200 22.2544 -121.84 -59.5261 -121.84 63.1824 85.1167 -59.5261 85.1167 -11.1875 GPRESSAVG: 592200 7.2602 -117.867 -56.6897 -117.957 59.3874 88.5475 -49.9932 83.9632 -2.54804 ENERGY: 592200 2842.5495 12543.6732 6599.7543 252.7577 -121305.1303 1659.0813 0.0000 0.0000 31853.0925 -65554.2218 310.1806 -65330.0513 -65339.0939 310.0598 128.6670 140.5389 459068.5684 24.7498 21.3665 PRESSURE: 592250 -91.4833 -482.095 -188.565 -482.095 373.782 57.9625 -188.565 57.9625 569.265 GPRESSURE: 592250 -24.0657 -450.955 -272.43 -386.719 344.7 -126.236 -99.2486 -18.1071 618.351 PRESSAVG: 592250 -10.0898 -97.3534 0.966294 -97.3534 -69.7823 -14.1663 0.966294 -14.1663 -8.57024 GPRESSAVG: 592250 -5.15906 -99.0773 -5.06589 -94.716 -74.3093 -13.6854 -4.46528 -16.0696 -7.88548 ENERGY: 592250 2828.7941 12418.6823 6527.4750 256.1147 -121291.8568 1675.4394 0.0000 0.0000 32012.5606 -65572.7907 311.7335 -65353.7666 -65343.0341 309.8558 283.8545 312.9950 459121.5246 -29.4808 -29.1179 PRESSURE: 592300 5.62651 22.8255 72.2894 22.8255 -449.753 23.8527 72.2894 23.8527 3.46046 GPRESSURE: 592300 -117.928 -138.163 6.71816 -72.3461 -326.274 33.6199 106.778 -45.3669 17.1949 PRESSAVG: 592300 47.2115 -24.3472 -21.9617 -24.3472 66.5883 -62.8979 -21.9617 -62.8979 -20.612 GPRESSAVG: 592300 53.6481 -30.5396 -18.8937 -40.4886 67.8595 -58.4567 -31.2234 -64.9995 -26.5919 ENERGY: 592300 2937.3259 12428.4338 6534.6523 254.2378 -121394.1885 1637.7940 0.0000 0.0000 31888.0535 -65713.6912 310.5211 -65490.7102 -65493.1725 310.2516 -146.8887 -142.3356 458568.0809 31.0626 31.6386 PRESSURE: 592350 -561.489 -269.126 57.1427 -269.126 -182.218 -89.611 57.1427 -89.611 -622.457 GPRESSURE: 592350 -467.97 -221.005 212.314 -274.8 -162.582 -160.309 38.0776 22.8657 -652.521 PRESSAVG: 592350 9.15596 -119.647 35.2597 -119.647 -36.6312 36.4321 35.2597 36.4321 85.6365 GPRESSAVG: 592350 2.54883 -122.045 40.0806 -104.237 -29.7379 28.5482 34.928 46.4528 89.9717 ENERGY: 592350 2886.1662 12564.7882 6569.1240 260.9029 -120928.5382 1281.7772 0.0000 0.0000 31794.9543 -65570.8254 309.6145 -65350.8728 -65344.8839 310.4845 -455.3881 -427.6910 459749.1055 19.3871 20.9275 PRESSURE: 592400 207.665 -238.481 -200.903 -238.481 75.6582 113.309 -200.903 113.309 99.753 GPRESSURE: 592400 219.822 -151.315 -76.16 -152.537 183.529 142.807 -230.541 -46.2743 8.97387 PRESSAVG: 592400 -54.8371 -58.8446 -123.279 -58.8446 -51.8427 -32.4617 -123.279 -32.4617 -17.6931 GPRESSAVG: 592400 -52.6357 -59.5224 -113.321 -70.3712 -65.3424 -25.0644 -120.023 -34.9687 -15.3382 ENERGY: 592400 2895.8312 12581.8360 6533.6897 257.5926 -121087.9717 1587.0421 0.0000 0.0000 31754.7151 -65477.2650 309.2227 -65254.0030 -65260.3985 311.1084 127.6920 137.4417 460865.1639 -41.4576 -44.4388 PRESSURE: 592450 393.022 -114.839 -40.6891 -114.839 188.623 -251.322 -40.6891 -251.322 201.395 GPRESSURE: 592450 398.463 -71.8131 8.24763 -153.386 346.375 -215.663 -48.4755 -57.6086 105.359 PRESSAVG: 592450 -40.8206 -36.5289 65.8923 -36.5289 -20.8559 90.5087 65.8923 90.5087 38.6844 GPRESSAVG: 592450 -44.8563 -32.7589 55.5587 -36.1597 -14.5489 85.189 63.5927 93.9926 34.1528 ENERGY: 592450 2888.1480 12429.7717 6593.0977 267.3583 -121199.7533 1734.3415 0.0000 0.0000 31710.6338 -65576.4023 308.7934 -65353.3043 -65357.1856 309.8908 261.0131 283.3988 459741.2325 -7.6640 -8.4174 PRESSURE: 592500 -77.2852 212.971 136.513 212.971 -67.9786 -113.347 136.513 -113.347 -577.489 GPRESSURE: 592500 9.71565 134.473 190.229 214.152 -87.8734 -170.337 121.862 -135.544 -623.729 PRESSAVG: 592500 -52.0167 -37.1051 -71.7296 -37.1051 98.923 1.86548 -71.7296 1.86548 -70.7779 GPRESSAVG: 592500 -34.4109 -40.5814 -84.2687 -38.4562 95.9698 -4.69055 -57.7187 11.7147 -76.7382 TIMING: 592500 CPU: 2553.25, 0.0282724/step Wall: 2553.25, 0.0282724/step, 1.25262 hours remaining, 81546 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: 592500 2957.6217 12391.4978 6533.0063 264.7963 -120863.8458 1328.9318 0.0000 0.0000 31914.1945 -65473.7973 310.7756 -65254.0110 -65248.6283 309.3779 -240.9176 -233.9621 460161.6802 -7.9572 -5.0598 PRESSURE: 592550 -77.6124 -475.613 -90.1976 -475.613 612.176 225.76 -90.1976 225.76 97.1022 GPRESSURE: 592550 -77.1619 -523.313 -279.513 -508.326 618.054 247.026 -56.9804 259.69 161.493 PRESSAVG: 592550 31.5529 -76.2803 62.0541 -76.2803 47.0478 -28.9539 62.0541 -28.9539 16.9416 GPRESSAVG: 592550 24.9528 -75.0361 68.9532 -72.046 49.1963 -30.7601 58.263 -32.1444 25.5802 ENERGY: 592550 2857.8675 12580.9187 6569.3966 265.1983 -120884.5371 1500.1854 0.0000 0.0000 31845.9596 -65265.0110 310.1112 -65042.3591 -65042.8104 310.3455 210.5553 234.1283 459782.6153 31.8474 33.2431 PRESSURE: 592600 -493.88 -155.362 147.469 -155.362 -201.98 118.221 147.469 118.221 367.693 GPRESSURE: 592600 -482.057 -313.415 219.528 -70.1801 -115.943 41.6872 261.483 231.774 357.936 PRESSAVG: 592600 -127.092 -98.4103 33.9249 -98.4103 1.92965 34.5904 33.9249 34.5904 -34.5914 GPRESSAVG: 592600 -120.142 -107.961 37.0749 -97.1473 -4.20923 36.7801 33.1801 21.3206 -32.9913 ENERGY: 592600 2908.7106 12502.1379 6519.6670 261.6197 -120800.5179 1344.2829 0.0000 0.0000 31989.5945 -65274.5054 311.5099 -65055.0871 -65042.5146 310.1527 -109.3887 -80.0215 459812.3144 -53.2512 -52.4476 PRESSURE: 592650 -89.749 14.2423 223.369 14.2423 68.9143 340.346 223.369 340.346 195.149 GPRESSURE: 592650 -120.885 85.9746 285.277 1.14122 177.5 311.51 158.573 455.897 168.663 PRESSAVG: 592650 23.1815 -69.7536 -29.5415 -69.7536 -45.468 85.8937 -29.5415 85.8937 63.1096 GPRESSAVG: 592650 12.5167 -67.3512 -24.7273 -75.5868 -36.7252 84.5498 -39.4561 100.604 63.5676 ENERGY: 592650 2904.6126 12497.3195 6572.3736 259.3169 -120848.1369 1292.2785 0.0000 0.0000 32024.7893 -65297.4466 311.8526 -65077.0378 -65068.4193 311.8885 58.1047 75.0925 459271.7731 13.6077 13.1197 PRESSURE: 592700 -468.53 -148.957 143.834 -148.957 111.514 -257.17 143.834 -257.17 6.05466 GPRESSURE: 592700 -182.847 -91.4221 50.7442 -195.075 -5.97036 -269.022 156.177 -318.323 -45.1752 PRESSAVG: 592700 -74.4255 34.9763 180.463 34.9763 51.8264 -169.41 180.463 -169.41 -37.6986 GPRESSAVG: 592700 -68.7134 35.2612 178.157 32.4105 41.3418 -157.436 184.051 -180.011 -33.2883 ENERGY: 592700 2912.8893 12490.0308 6644.7349 264.9128 -120870.5486 1429.7004 0.0000 0.0000 31796.3947 -65331.8858 309.6285 -65108.9010 -65110.9089 310.8160 -116.9870 -77.9975 459761.1402 -20.0992 -20.2200 PRESSURE: 592750 7.65254 -82.5335 -280.865 -82.5335 -231.226 -310.032 -280.865 -310.032 147.06 GPRESSURE: 592750 -85.2249 59.1996 -210.799 -142.942 -131.695 -320.638 -162.458 -220.807 224.99 PRESSAVG: 592750 29.4747 -134.168 -140.194 -134.168 -64.3768 -121.453 -140.194 -121.453 -35.7849 GPRESSAVG: 592750 25.4799 -130.786 -139.83 -140.767 -52.1644 -129.208 -134.996 -108.11 -39.1941 ENERGY: 592750 2880.8324 12539.5846 6533.0295 265.8269 -120730.7060 1329.2745 0.0000 0.0000 31891.1851 -65290.9731 310.5516 -65065.0821 -65080.8167 309.9094 -25.5046 2.6899 459456.7317 -23.5623 -21.9595 PRESSURE: 592800 -314.917 114.783 -222.71 114.783 191.313 -316.112 -222.71 -316.112 -103.962 GPRESSURE: 592800 -318.293 175.312 -33.3867 60.9989 17.9982 -239.739 -285.352 -314.031 66.099 PRESSAVG: 592800 -40.7965 -117.534 -82.4284 -117.534 78.6807 -30.7226 -82.4284 -30.7226 120.991 GPRESSAVG: 592800 -47.0417 -116.599 -75.7463 -114.073 72.8528 -41.2196 -84.3769 -34.3518 121.16 ENERGY: 592800 2920.1044 12406.4435 6541.5559 258.7871 -120779.5203 1311.8807 0.0000 0.0000 31840.0843 -65500.6646 310.0540 -65282.6630 -65266.9576 310.3400 -75.8553 -78.0653 459056.2680 52.9585 48.9902 PRESSURE: 592850 -90.5564 248.367 61.1523 248.367 -221.685 79.1909 61.1523 79.1909 -97.2221 GPRESSURE: 592850 20.3698 112.953 36.3507 258.412 -297.554 172.48 -33.2337 118.53 -65.1767 PRESSAVG: 592850 10.3947 52.8085 -33.5995 52.8085 46.4693 16.2367 -33.5995 16.2367 1.01821 GPRESSAVG: 592850 13.3723 51.4297 -44.934 46.1446 41.6034 13.3584 -29.5528 26.7869 -0.586871 ENERGY: 592850 2963.6786 12483.5212 6568.7765 250.6989 -120784.7809 1163.7902 0.0000 0.0000 31993.2805 -65361.0350 311.5458 -65141.6872 -65135.6047 310.4014 -136.4877 -114.1203 458808.7183 19.2941 18.1296 PRESSURE: 592900 163.743 -182.507 226.142 -182.507 73.5434 -51.8435 226.142 -51.8435 -26.5886 GPRESSURE: 592900 183.887 -180.108 221.368 -194.15 144.832 30.6156 285.608 -20.6887 -46.6598 PRESSAVG: 592900 -12.7355 16.4465 -20.9836 16.4465 -57.8451 -44.8905 -20.9836 -44.8905 -77.8094 GPRESSAVG: 592900 -8.26774 16.7766 -10.2661 24.3809 -54.7573 -31.319 -26.6281 -49.5077 -80.851 ENERGY: 592900 2878.6488 12438.4569 6652.6614 255.9741 -120649.4337 1401.8284 0.0000 0.0000 31583.9647 -65437.8994 307.5599 -65214.8266 -65222.0004 309.8575 70.2327 94.0197 459345.9342 -49.4633 -47.9587 PRESSURE: 592950 -122.325 126.42 196.982 126.42 128.113 492.484 196.982 492.484 -197.077 GPRESSURE: 592950 -6.07795 31.936 284.158 96.0535 -14.6559 496.55 3.85473 324.152 -125.844 PRESSAVG: 592950 7.84371 -140.348 31.9537 -140.348 34.6394 32.5612 31.9537 32.5612 -52.0919 GPRESSAVG: 592950 2.46119 -135.978 33.3613 -154.65 34.8867 40.0718 39.2961 22.9188 -43.7272 ENERGY: 592950 2933.7231 12475.1625 6622.2937 283.9887 -121026.8098 1312.3068 0.0000 0.0000 31959.6943 -65439.6407 311.2187 -65216.2787 -65226.2428 309.8334 -63.7632 -48.8591 458486.8877 -3.2029 -2.1264 WRITING COORDINATES TO DCD FILE AT STEP 593000 WRITING COORDINATES TO RESTART FILE AT STEP 593000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 593000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 593000 35.696 -130.18 468.878 -130.18 -91.0387 206.431 468.878 206.431 -240.783 GPRESSURE: 593000 -70.0734 -165.972 385.649 -10.2111 -4.90398 300.232 416.904 227.719 -148.024 PRESSAVG: 593000 101.978 -95.1419 22.9903 -95.1419 31.3429 -18.7271 22.9903 -18.7271 15.0199 GPRESSAVG: 593000 101.048 -100.431 15.1718 -85.0202 33.3393 -26.3575 15.2546 -10.0172 8.21876 TIMING: 593000 CPU: 2567.48, 0.0284483/step Wall: 2567.48, 0.0284483/step, 1.25647 hours remaining, 81674 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: 593000 2949.9415 12496.1896 6611.3430 271.5096 -120776.9690 1392.8128 0.0000 0.0000 31677.3308 -65377.8417 308.4691 -65155.0400 -65160.9566 309.5910 -98.7085 -74.3337 459724.7196 49.4468 47.5355 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 593000 PRESSURE: 593050 -156.122 -85.1965 59.022 -85.1965 107.439 46.8472 59.022 46.8472 29.4318 GPRESSURE: 593050 10.8717 -17.9361 107.664 -108.125 158.277 185.864 86.9768 -40.0913 -62.2806 PRESSAVG: 593050 -5.58012 -112.415 91.6621 -112.415 61.91 161.794 91.6621 161.794 45.0341 GPRESSAVG: 593050 -5.06384 -121.354 98.3468 -104.921 55.5472 168.824 97.174 155.618 50.5141 ENERGY: 593050 2849.9631 12578.1080 6549.7385 253.8218 -121145.8466 1650.3741 0.0000 0.0000 31877.9015 -65385.9396 310.4222 -65164.1254 -65167.4245 309.7101 -6.4168 35.6226 459894.3302 33.7880 33.6658 PRESSURE: 593100 -280.555 -260.094 109.487 -260.094 -229.158 -126.826 109.487 -126.826 -643.644 GPRESSURE: 593100 -410.906 -167.668 88.6804 -298.095 -126.413 -97.0864 77.7855 -21.3363 -550.806 PRESSAVG: 593100 7.15165 -55.7865 93.9952 -55.7865 74.4922 0.569628 93.9952 0.569628 -62.6689 GPRESSAVG: 593100 6.84669 -48.7216 91.5817 -52.2923 83.7022 -9.18668 96.0308 10.0244 -67.6443 ENERGY: 593100 2901.6693 12385.0212 6573.3042 265.4855 -120774.4824 1207.0322 0.0000 0.0000 31926.2127 -65515.7574 310.8927 -65293.6294 -65298.9943 309.3463 -384.4523 -362.7084 460724.6793 6.3250 7.6349 PRESSURE: 593150 381.976 233.687 14.1266 233.687 125.306 32.5779 14.1266 32.5779 189.437 GPRESSURE: 593150 409.272 175.984 46.4502 248.706 113.945 17.7629 -32.0803 8.82748 251.886 PRESSAVG: 593150 -10.8639 -30.6257 -32.3368 -30.6257 69.8957 46.0409 -32.3368 46.0409 29.8605 GPRESSAVG: 593150 -19.8575 -42.6031 -27.9193 -37.3196 73.4533 53.2686 -17.7119 38.942 33.0493 ENERGY: 593150 2892.4688 12496.6130 6532.6656 269.9097 -120751.8951 1510.8210 0.0000 0.0000 31694.1177 -65355.2993 308.6326 -65133.4715 -65140.8345 309.8573 232.2393 258.3680 460215.4692 29.6308 28.8817 PRESSURE: 593200 243.571 -58.429 175.522 -58.429 -273.309 264.393 175.522 264.393 -171.422 GPRESSURE: 593200 297.025 -102.075 78.1709 84.38 -190.891 228.608 -18.2742 228.117 -218.218 PRESSAVG: 593200 57.6153 -33.2471 58.1557 -33.2471 -17.008 68.7935 58.1557 68.7935 -50.8041 GPRESSAVG: 593200 71.4716 -26.1461 55.1405 -25.6586 -19.1638 71.2033 50.8892 75.2681 -49.4442 ENERGY: 593200 2951.8310 12489.0268 6492.5581 281.1635 -120930.4922 1632.4165 0.0000 0.0000 31682.5034 -65400.9928 308.5195 -65179.3192 -65181.8665 309.6703 -67.0531 -37.3613 459773.5325 -3.3989 0.9546 PRESSURE: 593250 -285.704 53.491 -314.033 53.491 -226.959 288.043 -314.033 288.043 -444.905 GPRESSURE: 593250 -332.846 -115.22 -354.063 -75.7474 -153.717 363.796 -195.981 143.097 -385.97 PRESSAVG: 593250 -38.4033 76.9342 153.75 76.9342 34.3558 105.966 153.75 105.966 30.0311 GPRESSAVG: 593250 -41.4543 70.7779 152.009 70.4662 33.6432 96.7418 160.412 92.6918 31.4764 ENERGY: 593250 2829.2070 12451.8511 6553.1982 269.3675 -120560.4785 1264.3337 0.0000 0.0000 31833.9995 -65358.5215 309.9947 -65139.3500 -65132.9228 309.7143 -319.1893 -290.8444 460697.6742 8.6612 7.8884 PRESSURE: 593300 496.148 -362.38 301.445 -362.38 630.22 -4.59467 301.445 -4.59467 169.892 GPRESSURE: 593300 570.503 -361.422 312.488 -394.463 608.025 -29.1868 150.144 84.144 202.423 PRESSAVG: 593300 -46.0989 -153.838 -144.626 -153.838 168.817 -2.44541 -144.626 -2.44541 60.5005 GPRESSAVG: 593300 -44.9351 -152.613 -134.831 -162.392 170.72 2.66503 -143.717 4.75734 64.9815 ENERGY: 593300 2850.9399 12458.8649 6550.1613 245.0274 -120979.7574 1650.3850 0.0000 0.0000 32003.4540 -65220.9251 311.6448 -64996.1410 -65014.6323 310.7134 432.0869 460.3169 458383.7702 61.0728 63.5888 PRESSURE: 593350 -452.03 38.7179 -89.3511 38.7179 -346.298 12.4374 -89.3511 12.4374 31.7796 GPRESSURE: 593350 -259.856 181.188 -176.997 34.3002 -408.398 145.67 -181.102 65.9966 -24.6017 PRESSAVG: 593350 -24.2391 -87.102 -16.615 -87.102 -56.0273 175.604 -16.615 175.604 53.5451 GPRESSAVG: 593350 -25.3735 -69.5593 -16.3212 -89.3895 -47.3299 178.231 -25.0219 175.121 50.3841 ENERGY: 593350 2967.1782 12475.6562 6579.9386 257.6040 -120591.8017 1278.1792 0.0000 0.0000 31878.8608 -65154.3847 310.4316 -64931.7024 -64939.3522 311.1426 -255.5163 -230.9520 460405.5782 -8.9071 -7.4398 PRESSURE: 593400 62.677 -97.9087 -278.521 -97.9087 -63.0795 303.578 -278.521 303.578 -95.4529 GPRESSURE: 593400 -3.89337 -172.785 -201.821 -119.224 -3.1911 233.218 -189.672 387.046 -1.73691 PRESSAVG: 593400 -4.4974 -94.6452 -20.3396 -94.6452 32.5195 132.641 -20.3396 132.641 -11.05 GPRESSAVG: 593400 -10.218 -98.8987 -17.4464 -89.864 37.4187 126.055 -20.7264 126.354 -8.43346 ENERGY: 593400 2960.1622 12332.6790 6525.9453 278.7513 -120550.8927 1440.0560 0.0000 0.0000 31915.5837 -65097.7152 310.7892 -64876.7994 -64878.7868 311.8895 -31.9518 -2.9405 460643.1515 5.6574 6.2557 PRESSURE: 593450 -100.99 14.1488 -157.602 14.1488 -81.5837 470.98 -157.602 470.98 99.2809 GPRESSURE: 593450 -67.2135 24.695 -107.874 98.1221 -143.34 404.701 -233.011 379.476 179.358 PRESSAVG: 593450 46.3271 -25.6323 -56.8435 -25.6323 -64.797 86.9274 -56.8435 86.9274 83.2063 GPRESSAVG: 593450 41.8648 -38.6281 -62.0747 -15.2473 -69.5646 87.2787 -51.8291 91.8228 88.4597 ENERGY: 593450 2871.4381 12457.9975 6601.9751 286.3787 -120599.9551 1437.6609 0.0000 0.0000 31834.4268 -65110.0779 309.9989 -64887.8809 -64894.5811 311.0132 -27.7642 -10.3983 459427.3981 21.5788 20.2533 PRESSURE: 593500 79.1742 -35.4983 30.2393 -35.4983 -54.6352 12.6951 30.2393 12.6951 -357.422 GPRESSURE: 593500 92.0226 18.508 5.3142 33.4404 -67.2034 -108.179 -181.381 -58.5133 -311.886 PRESSAVG: 593500 2.77438 -75.7249 11.2018 -75.7249 74.3073 30.1091 11.2018 30.1091 15.7716 GPRESSAVG: 593500 10.1674 -61.3496 15.4855 -81.078 70.9592 31.2595 8.02121 24.2582 18.8066 TIMING: 593500 CPU: 2581.57, 0.0281856/step Wall: 2581.57, 0.0281856/step, 1.24095 hours remaining, 81571 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: 593500 2933.1116 12526.0546 6639.9867 255.4062 -120868.1334 1483.2987 0.0000 0.0000 31912.1584 -65118.1172 310.7558 -64900.4789 -64890.1357 310.3169 -110.9610 -95.6888 459655.6414 30.9511 33.3111 PRESSURE: 593550 56.007 -206.115 -217.587 -206.115 -248.814 193.238 -217.587 193.238 -130.452 GPRESSURE: 593550 27.6874 -150.864 -183.067 15.266 -106.254 210.917 -267.145 33.1685 -160.55 PRESSAVG: 593550 81.5857 -36.3074 101.903 -36.3074 25.5113 9.28899 101.903 9.28899 -18.7902 GPRESSAVG: 593550 75.6837 -43.2529 99.4249 -36.374 37.1247 3.70052 113.867 8.16876 -24.7865 ENERGY: 593550 2897.3252 12536.3852 6569.5048 250.4407 -120749.7611 1317.9638 0.0000 0.0000 32046.0087 -65132.1327 312.0592 -64913.2557 -64906.3682 311.9134 -107.7529 -79.7054 459681.4869 29.4356 29.3406 PRESSURE: 593600 45.3551 -155.033 106.427 -155.033 -434.112 86.3725 106.427 86.3725 226.284 GPRESSURE: 593600 -43.4028 -163.053 175.18 -39.7742 -387.821 253.856 130.42 72.959 341.547 PRESSAVG: 593600 57.1346 -158.579 -68.0381 -158.579 -40.2109 100.715 -68.0381 100.715 -76.401 GPRESSAVG: 593600 56.8474 -155.254 -71.1345 -151.936 -37.7889 107.322 -76.3731 97.6885 -72.7487 ENERGY: 593600 2811.7147 12441.9770 6630.3018 258.8585 -120391.5981 1239.1897 0.0000 0.0000 32074.9945 -64934.5619 312.3415 -64719.9570 -64700.4583 311.5964 -54.1577 -29.8923 460537.5235 -19.8258 -17.8967 PRESSURE: 593650 -146.565 -1.90597 133.465 -1.90597 551.902 59.5594 133.465 59.5594 377.284 GPRESSURE: 593650 -88.168 -54.0288 32.0763 -255.996 460.148 85.6415 1.57992 36.9486 471.199 PRESSAVG: 593650 -41.1936 3.13539 -120.992 3.13539 22.9908 8.18305 -120.992 8.18305 -21.2248 GPRESSAVG: 593650 -40.9979 -9.12321 -121.834 -16.3557 22.4928 11.7327 -123.831 20.7308 -18.9167 ENERGY: 593650 2910.2122 12431.9084 6552.9587 248.3693 -120536.7816 1560.0025 0.0000 0.0000 31876.9521 -64956.3783 310.4130 -64734.7101 -64735.3070 310.7666 260.8735 281.0596 460586.5252 -13.1425 -12.4739 PRESSURE: 593700 -574.922 252.379 -74.0624 252.379 -524.226 -27.3903 -74.0624 -27.3903 -28.3426 GPRESSURE: 593700 -522.943 403.946 -70.4148 296.207 -490.652 44.4438 -23.1554 -19.2936 -50.7757 PRESSAVG: 593700 -75.3131 -34.4815 80.2732 -34.4815 10.2409 45.0521 80.2732 45.0521 25.9641 GPRESSAVG: 593700 -78.3573 -30.2246 73.1155 -27.9818 5.90481 37.699 78.7468 40.1583 33.9414 ENERGY: 593700 3006.0221 12592.5292 6590.6759 282.1106 -120424.8306 1050.4865 0.0000 0.0000 31858.8922 -65044.1141 310.2371 -64822.8446 -64819.6950 311.4057 -375.8300 -354.7902 459935.9118 -13.0360 -12.8370 PRESSURE: 593750 89.4222 -58.1931 60.522 -58.1931 -104.688 -57.7596 60.522 -57.7596 104.108 GPRESSURE: 593750 151.03 -84.3724 31.6201 -124.229 -33.5562 18.6113 172.943 -112.569 132.312 PRESSAVG: 593750 -11.8303 -78.9748 -75.6134 -78.9748 -46.1071 -23.8463 -75.6134 -23.8463 16.4301 GPRESSAVG: 593750 -6.73439 -84.7628 -68.3853 -79.3036 -44.5274 -19.5492 -64.8564 -28.097 9.20706 ENERGY: 593750 2830.5374 12420.5206 6533.9970 277.2891 -120718.7264 1488.8389 0.0000 0.0000 32061.2942 -65106.2492 312.2081 -64884.2681 -64884.0057 311.2350 29.6141 83.2620 459511.5170 -13.8357 -14.0182 PRESSURE: 593800 -78.2037 -175.279 -151.404 -175.279 -4.0109 47.4927 -151.404 47.4927 118.118 GPRESSURE: 593800 -128.592 -71.9438 -198.349 -165.179 69.0621 112.638 -182.309 -17.8954 119.381 PRESSAVG: 593800 59.9129 -67.7707 -70.5016 -67.7707 32.6313 52.9178 -70.5016 52.9178 -75.5225 GPRESSAVG: 593800 47.3816 -59.7164 -74.1716 -71.8298 35.8875 53.9716 -76.944 44.4191 -69.2919 ENERGY: 593800 2917.7198 12511.7140 6607.1842 252.4331 -120737.1386 1360.8890 0.0000 0.0000 31945.9088 -65141.2896 311.0845 -64915.0021 -64932.2348 311.7366 11.9678 19.9505 458662.1015 5.6739 4.6591 PRESSURE: 593850 342.205 -50.2931 14.1306 -50.2931 -67.1861 -317.455 14.1306 -317.455 286.117 GPRESSURE: 593850 475.938 -38.9004 22.0676 -38.2903 -98.8858 -334.095 62.8198 -313.406 266.943 PRESSAVG: 593850 -52.8823 6.48596 37.2814 6.48596 62.234 -2.38154 37.2814 -2.38154 -7.09994 GPRESSAVG: 593850 -48.4708 7.73468 35.0571 2.51154 65.8057 -6.15882 34.1103 3.00228 -7.82912 ENERGY: 593850 2898.4357 12485.4588 6591.6968 267.6409 -120736.4376 1463.6120 0.0000 0.0000 31882.0556 -65147.5378 310.4627 -64925.4018 -64925.3116 311.5562 187.0451 214.6652 458815.6893 0.7506 3.1686 PRESSURE: 593900 581.233 25.2408 106.453 25.2408 358.67 -172.468 106.453 -172.468 325.006 GPRESSURE: 593900 603.437 22.0566 158.881 13.2783 380.134 -146.61 185.829 -189.465 299.355 PRESSAVG: 593900 90.4235 -33.9016 -53.6937 -33.9016 182.708 -80.3979 -53.6937 -80.3979 103.979 GPRESSAVG: 593900 93.1228 -49.1388 -48.3272 -29.7009 176.257 -80.9279 -50.6453 -79.4872 105.318 ENERGY: 593900 2840.1632 12442.4621 6585.8485 270.5279 -121087.1962 1681.5291 0.0000 0.0000 32105.1750 -65161.4904 312.6354 -64940.2449 -64935.2260 311.5470 421.6366 427.6420 458002.8815 125.7034 124.8990 PRESSURE: 593950 -715.919 -262.756 128.74 -262.756 -233.417 -20.4437 128.74 -20.4437 -880.151 GPRESSURE: 593950 -532.323 -310.517 152.948 -231.467 -443.058 43.1184 -35.3586 11.7519 -737.51 PRESSAVG: 593950 24.6502 -15.987 -59.1988 -15.987 -9.06504 -18.7437 -59.1988 -18.7437 -7.55693 GPRESSAVG: 593950 26.1706 4.51368 -68.0829 -9.89845 -3.43911 -7.9112 -60.9398 -30.2844 -16.2567 ENERGY: 593950 2909.7058 12534.1760 6654.2760 259.4398 -120415.3512 1076.2245 0.0000 0.0000 31926.1581 -65055.3710 310.8921 -64831.4954 -64833.7040 311.8049 -609.8291 -570.9637 459552.1359 2.6761 2.1582 WRITING COORDINATES TO DCD FILE AT STEP 594000 WRITING COORDINATES TO RESTART FILE AT STEP 594000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 594000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 594000 379.24 -151.93 242.004 -151.93 371.511 127.033 242.004 127.033 326.097 GPRESSURE: 594000 412.225 -261.122 152.858 -205.144 529.614 56.7517 129.043 87.7755 247.649 PRESSAVG: 594000 -63.6113 -115.692 -87.9976 -115.692 -17.7595 88.4876 -87.9976 88.4876 83.6721 GPRESSAVG: 594000 -57.4135 -134.259 -89.8169 -124.553 -22.4229 80.4205 -89.0025 98.333 80.9894 TIMING: 594000 CPU: 2595.67, 0.0282043/step Wall: 2595.67, 0.0282043/step, 1.23786 hours remaining, 81661 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: 594000 2879.6005 12436.0777 6544.0046 265.4452 -120625.4606 1329.5505 0.0000 0.0000 31981.3544 -65189.4276 311.4296 -64973.4277 -64945.3331 311.3765 358.9495 396.4963 458516.8987 0.7671 0.3843 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 594000 PRESSURE: 594050 -64.7115 -533.697 -96.2204 -533.697 142.648 -220.236 -96.2204 -220.236 -127.538 GPRESSURE: 594050 -25.1096 -531.767 -79.7899 -315.6 144.714 -168.83 -265.725 -34.4478 -64.387 PRESSAVG: 594050 33.4286 -83.1744 -49.5868 -83.1744 134.973 -35.6247 -49.5868 -35.6247 101.43 GPRESSAVG: 594050 27.2142 -77.8885 -42.2161 -71.4781 140.318 -24.0766 -48.1449 -37.0651 101.479 ENERGY: 594050 2911.1523 12381.3416 6574.4738 257.9898 -120593.3227 1319.5098 0.0000 0.0000 31920.8942 -65227.9612 310.8409 -65004.4036 -65004.4764 311.3450 -16.5338 18.4059 458604.1413 89.9439 89.6705 PRESSURE: 594100 -595.182 24.2416 40.6253 24.2416 84.2546 -84.8173 40.6253 -84.8173 -288.008 GPRESSURE: 594100 -404.083 -20.3624 55.9606 125.434 -12.315 -42.5194 97.7696 -15.8524 -280.224 PRESSAVG: 594100 -50.3631 -134.472 -60.201 -134.472 -42.36 -84.1569 -60.201 -84.1569 112.73 GPRESSAVG: 594100 -42.9631 -144.609 -47.7695 -137.2 -44.9416 -86.2404 -65.863 -81.7857 107.23 ENERGY: 594100 2869.0039 12512.9042 6585.3664 258.9948 -120537.4822 1294.0257 0.0000 0.0000 31960.2419 -65056.9453 311.2241 -64834.1032 -64834.5542 310.9568 -266.3120 -232.2073 459644.6070 6.6689 6.4418 PRESSURE: 594150 -434.413 -214.942 244.116 -214.942 -393.738 -188.31 244.116 -188.31 -213.411 GPRESSURE: 594150 -448.88 -192.9 352.751 -81.5142 -366.45 -279.054 61.4548 -164.367 -130.953 PRESSAVG: 594150 26.0281 -77.0056 -138.191 -77.0056 -109.922 -112.748 -138.191 -112.748 -30.5959 GPRESSAVG: 594150 37.3412 -64.1748 -143.585 -70.3194 -110.254 -108.212 -134.824 -121.391 -36.6648 ENERGY: 594150 2924.0648 12439.3796 6559.9344 255.7672 -120509.8520 1243.4579 0.0000 0.0000 31959.5121 -65127.7360 311.2169 -64902.0308 -64912.5884 310.7216 -347.1874 -315.4278 459655.7215 -38.1633 -36.5257 PRESSURE: 594200 -388.744 -200.307 -464.817 -200.307 163.8 -74.0375 -464.817 -74.0375 354.629 GPRESSURE: 594200 -312.748 -101.513 -277.604 -237.355 224.158 1.98243 -540.12 -127.107 286.307 PRESSAVG: 594200 -25.1566 6.12497 -6.06517 6.12497 60.8847 116.977 -6.06517 116.977 72.9723 GPRESSAVG: 594200 -27.6907 5.40918 -10.6402 -0.516364 59.7108 105.536 -9.78398 121.114 73.8374 ENERGY: 594200 2928.1114 12513.4326 6572.6273 277.2624 -120814.7403 1504.9283 0.0000 0.0000 31897.0084 -65121.3699 310.6083 -64901.7896 -64887.9634 311.0016 43.2283 65.9054 459145.4199 36.2335 35.2858 PRESSURE: 594250 -281.754 -161.419 -17.2144 -161.419 -125.335 -477.141 -17.2144 -477.141 -556.324 GPRESSURE: 594250 -208.203 -159.89 -66.1543 -106.653 -93.2293 -501.615 -118.639 -287.253 -614.278 PRESSAVG: 594250 33.3845 -80.8665 -91.1803 -80.8665 -25.5226 -32.3789 -91.1803 -32.3789 -75.389 GPRESSAVG: 594250 27.0241 -88.9514 -89.3011 -86.9215 -25.4201 -16.1938 -97.1459 -36.1744 -71.7974 ENERGY: 594250 2935.3516 12495.2475 6566.4976 265.1911 -120597.6470 1178.9292 0.0000 0.0000 31941.9767 -65214.4533 311.0462 -64988.8204 -64998.8511 311.8917 -321.1377 -305.2369 459048.9042 -22.5090 -23.3978 PRESSURE: 594300 -200.609 7.64149 -116.984 7.64149 -164.692 23.1255 -116.984 23.1255 195.62 GPRESSURE: 594300 -104.589 199.292 9.26828 -123.079 -144.909 -120.354 2.70726 39.9383 208.999 PRESSAVG: 594300 -40.4167 -116.851 -74.7972 -116.851 21.2472 -5.32924 -74.7972 -5.32924 -56.4309 GPRESSAVG: 594300 -33.3463 -115.641 -77.0175 -109.304 20.4672 -20.0447 -71.5482 -3.3955 -57.4573 ENERGY: 594300 2917.5289 12385.6163 6535.2153 288.6266 -120468.9060 1167.9745 0.0000 0.0000 31929.5605 -65244.3840 310.9253 -65025.0392 -65012.8423 310.9438 -56.5603 -13.4999 459450.6066 -25.2001 -23.4455 PRESSURE: 594350 -166.009 214.172 93.8408 214.172 -684.216 371.299 93.8408 371.299 -587.684 GPRESSURE: 594350 -194.033 52.4015 193.38 399.81 -676.039 363.286 38.5262 357.135 -493.864 PRESSAVG: 594350 15.6368 28.175 -27.5455 28.175 -106.883 10.4959 -27.5455 10.4959 -3.6681 GPRESSAVG: 594350 11.392 33.5662 -26.0453 22.8358 -101.523 11.9107 -13.5276 11.3376 0.542548 ENERGY: 594350 3015.5613 12473.3321 6602.4506 284.0076 -120674.9149 1180.8725 0.0000 0.0000 31874.7787 -65243.9120 310.3918 -65020.9592 -65022.0590 310.9835 -479.3029 -454.6454 459848.7143 -31.6380 -29.8629 LDB: TIME 2613.15 LOAD: AVG 2.57247 MAX 2.72834 PROXIES: TOTAL 426 MAXPE 7 MAXPATCH 8 None 0.656489 LDB: TIME 2613.16 LOAD: AVG 2.57247 MAX 2.62247 PROXIES: TOTAL 446 MAXPE 9 MAXPATCH 9 Refine 0.656489 PRESSURE: 594400 -93.572 169.895 -164.143 169.895 152.769 -23.5541 -164.143 -23.5541 -280.177 GPRESSURE: 594400 -83.082 204.247 -305.284 193.265 250.585 -183.847 -257.045 51.6884 -303.973 PRESSAVG: 594400 17.665 76.2881 21.6888 76.2881 11.4236 0.731509 21.6888 0.731509 -10.6002 GPRESSAVG: 594400 22.3065 73.0668 31.1865 74.7083 10.6166 -4.55893 23.6614 -6.11474 -19.7414 ENERGY: 594400 2935.4107 12468.5106 6535.2116 273.9917 -120997.0647 1532.8895 0.0000 0.0000 32004.1648 -65246.8857 311.6518 -65024.1693 -65026.5277 311.4390 -73.6601 -45.4898 458195.3036 6.1628 4.3939 PRESSURE: 594450 -511.089 125.114 -183.893 125.114 -23.3576 72.434 -183.893 72.434 -214.934 GPRESSURE: 594450 -434.344 179.869 -113.67 132.841 -15.199 178.186 -177.502 -34.7651 -248.375 PRESSAVG: 594450 58.6576 -30.3596 30.705 -30.3596 -19.9531 -26.2081 30.705 -26.2081 55.4231 GPRESSAVG: 594450 64.1823 -19.8206 23.2653 -33.5932 -22.4424 -21.2701 24.2438 -18.1172 58.9788 ENERGY: 594450 2920.8658 12537.2277 6577.6945 272.6167 -120700.8147 1317.1170 0.0000 0.0000 31842.7098 -65232.5832 310.0795 -65006.0289 -65025.0594 310.9556 -249.7936 -232.6395 458786.0345 31.3759 33.5729 PRESSURE: 594500 591.954 227.642 123.279 227.642 165.723 -83.5445 123.279 -83.5445 -407.44 GPRESSURE: 594500 504.445 317.271 138.758 200.82 232.718 -66.3697 140.876 -141.587 -267.907 PRESSAVG: 594500 2.40772 52.2699 37.0973 52.2699 62.2044 -4.07912 37.0973 -4.07912 27.6217 GPRESSAVG: 594500 -5.19204 50.41 33.8406 51.5902 61.5444 -0.62738 44.901 -14.304 31.3239 TIMING: 594500 CPU: 2609.8, 0.0282531/step Wall: 2609.8, 0.0282531/step, 1.23607 hours remaining, 81542 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: 594500 2905.3676 12401.4184 6542.7765 275.3253 -120686.8952 1343.2315 0.0000 0.0000 31887.3068 -65331.4692 310.5138 -65108.7097 -65109.8581 310.7005 116.7458 156.4185 458506.7211 30.7446 29.2254 PRESSURE: 594550 240.492 176.727 -179.012 176.727 152.789 110.427 -179.012 110.427 113.262 GPRESSURE: 594550 313.1 284.696 -223.476 192.685 -5.71777 163.784 -127.957 98.4308 222.13 PRESSAVG: 594550 -8.15823 87.4503 -35.5866 87.4503 41.0236 66.9959 -35.5866 66.9959 42.2265 GPRESSAVG: 594550 -1.62537 81.6268 -36.9976 85.0019 34.2163 60.7199 -37.7727 78.2993 39.2584 ENERGY: 594550 2796.6484 12554.2920 6581.0537 257.8191 -121126.6900 1599.3393 0.0000 0.0000 31903.9111 -65433.6264 310.6755 -65206.5313 -65222.5505 310.7902 168.8475 176.5041 459052.9119 25.0306 23.9498 PRESSURE: 594600 -434.809 192.253 -78.6811 192.253 188.84 -237.945 -78.6811 -237.945 -70.6504 GPRESSURE: 594600 -338.935 148.364 -236.599 104.505 177.693 -344.999 -68.4297 -251.635 -33.0866 PRESSAVG: 594600 16.5878 -41.3329 -166.727 -41.3329 -67.2791 -5.1918 -166.727 -5.1918 -62.8515 GPRESSAVG: 594600 13.6857 -35.5148 -171.683 -35.2902 -60.8178 -1.14902 -166.426 -11.6866 -63.4027 ENERGY: 594600 3000.9260 12544.7746 6558.5696 260.2472 -121054.8341 1591.8802 0.0000 0.0000 31763.3316 -65335.1050 309.3066 -65116.9137 -65106.6370 310.9207 -105.5395 -64.7764 459763.7192 -37.8476 -36.8449 PRESSURE: 594650 -422.475 23.4271 -87.6139 23.4271 -76.8471 -138.973 -87.6139 -138.973 -13.9257 GPRESSURE: 594650 -506.507 21.2721 4.09413 -77.2837 -1.3913 -108.915 -104.341 -207.597 111.86 PRESSAVG: 594650 -1.01716 -0.337163 -57.19 -0.337163 5.21004 -214.346 -57.19 -214.346 42.4156 GPRESSAVG: 594650 0.518714 -10.1451 -52.6694 7.04198 4.70687 -218.615 -58.7783 -219.496 41.8698 ENERGY: 594650 2894.8501 12486.1234 6611.5313 257.7975 -120574.2500 1185.1652 0.0000 0.0000 31805.2019 -65333.5806 309.7143 -65117.4805 -65098.8492 310.5602 -171.0825 -132.0128 461236.5175 15.5362 15.6985 PRESSURE: 594700 -455.691 22.5218 217.46 22.5218 -242.932 -334.207 217.46 -334.207 -311.144 GPRESSURE: 594700 -408.073 -48.414 117.127 -28.3408 -318.567 -129.194 178.291 -180.679 -244.422 PRESSAVG: 594700 9.38124 76.566 -81.5979 76.566 -49.7558 -183.48 -81.5979 -183.48 -17.0817 GPRESSAVG: 594700 13.1539 59.2317 -75.0217 62.4496 -52.8251 -185.61 -78.5139 -174.363 -24.3628 ENERGY: 594700 2898.9244 12628.3938 6580.9993 261.0796 -120795.2134 1377.7311 0.0000 0.0000 31734.2594 -65313.8259 309.0235 -65092.0172 -65094.7412 309.7978 -336.5887 -323.6874 460319.7183 -19.1521 -21.3447 PRESSURE: 594750 65.9 -97.4396 -210.133 -97.4396 -163.324 171.467 -210.133 171.467 -45.1606 GPRESSURE: 594750 -13.1442 -0.0561127 -82.737 -90.4619 -76.412 135.293 -115.547 21.1193 0.165347 PRESSAVG: 594750 9.88343 -60.0759 -18.6533 -60.0759 58.5901 -62.1641 -18.6533 -62.1641 -111.138 GPRESSAVG: 594750 12.347 -50.1397 -21.0926 -57.5789 54.1642 -62.9314 -22.3435 -53.1959 -102.947 ENERGY: 594750 2912.0749 12465.2448 6580.4365 259.9419 -120873.9984 1547.8892 0.0000 0.0000 31828.2768 -65280.1343 309.9390 -65061.0848 -65052.5223 309.8653 -47.5282 -29.7970 460380.9798 -14.2215 -12.1453 PRESSURE: 594800 -243.385 46.096 242.216 46.096 -18.5293 112.861 242.216 112.861 592.421 GPRESSURE: 594800 -220.528 41.0294 330.553 45.5193 45.533 128.391 239.937 -61.2929 594.817 PRESSAVG: 594800 15.6741 -99.1203 31.706 -99.1203 -33.4601 38.3888 31.706 38.3888 77.3274 GPRESSAVG: 594800 10.4444 -93.6673 35.1229 -102.96 -26.7317 33.2629 35.9844 24.119 79.6378 ENERGY: 594800 2896.4541 12423.9805 6543.4854 273.0010 -120762.0486 1349.4513 0.0000 0.0000 32009.3226 -65266.3537 311.7020 -65044.9279 -65046.2236 310.0993 110.1688 139.9408 459502.7587 19.8471 21.1168 PRESSURE: 594850 -246.315 -344.577 -227.646 -344.577 38.276 88.6722 -227.646 88.6722 -0.832457 GPRESSURE: 594850 -272.519 -357.223 -103.769 -463.711 19.591 218.488 -231.773 -115.1 145.147 PRESSAVG: 594850 -66.3168 -78.6057 -48.4157 -78.6057 32.2349 -17.6855 -48.4157 -17.6855 16.7231 GPRESSAVG: 594850 -62.283 -76.5266 -58.8367 -86.216 30.1675 -11.9509 -43.4188 -11.1138 13.8448 ENERGY: 594850 2947.1503 12528.0501 6560.6243 254.3279 -120779.5530 1529.3472 0.0000 0.0000 31566.3843 -65393.6688 307.3887 -65172.0990 -65175.8508 309.9994 -69.6238 -35.9269 459771.1579 -5.7863 -6.0902 PRESSURE: 594900 -473.825 -140.318 262.075 -140.318 -82.2999 -300.577 262.075 -300.577 -223.359 GPRESSURE: 594900 -399.724 -163.438 294.238 -122.312 -157.936 -131.895 152.601 -285.931 -186.821 PRESSAVG: 594900 -14.6802 -129.81 33.7193 -129.81 4.43931 -5.86199 33.7193 -5.86199 -2.27126 GPRESSAVG: 594900 -15.1379 -121.513 26.324 -124.366 7.40628 -1.30049 28.8373 -6.84037 -4.32656 ENERGY: 594900 2955.9940 12461.4771 6485.9063 250.4689 -120969.4385 1282.1467 0.0000 0.0000 32073.0578 -65460.3878 312.3226 -65245.7019 -65223.7264 310.2142 -259.8281 -248.1601 458646.1729 -4.1707 -4.0194 PRESSURE: 594950 0.304846 -199.298 -102.296 -199.298 -494.457 34.481 -102.296 34.481 -371.952 GPRESSURE: 594950 -39.8521 -146.907 -242.732 -233.904 -470.793 80.7676 3.83754 -178.429 -267.38 PRESSAVG: 594950 -16.9603 -152.156 -24.9929 -152.156 -83.4909 -32.4678 -24.9929 -32.4678 5.73844 GPRESSAVG: 594950 -22.0959 -133.993 -23.0442 -149.061 -76.8089 -42.1875 -34.3663 -32.276 -2.78625 ENERGY: 594950 2884.1507 12469.2686 6606.2774 270.8245 -120957.1709 1337.8977 0.0000 0.0000 31925.5175 -65463.2346 310.8859 -65244.6510 -65238.5024 311.4430 -288.7013 -259.3414 458937.1230 -31.5709 -33.8970 PRESSURE: 595000 161.56 63.7866 -124.15 63.7866 -45.2453 41.3243 -124.15 41.3243 -286.793 GPRESSURE: 595000 246.354 11.3092 -173.454 -60.9254 -49.8776 -68.1816 -113.356 21.4938 -267.839 PRESSAVG: 595000 -15.5447 13.5319 70.1607 13.5319 52.2991 -4.32174 70.1607 -4.32174 7.42671 GPRESSAVG: 595000 -19.8636 -3.11963 83.7751 7.31698 52.6165 -5.24631 62.8297 11.9402 17.882 TIMING: 595000 CPU: 2623.76, 0.0279156/step Wall: 2623.76, 0.0279156/step, 1.21743 hours remaining, 81725 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: 595000 2868.8628 12554.3305 6619.2109 255.2188 -120930.0321 1485.1699 0.0000 0.0000 31691.0571 -65456.1822 308.6028 -65236.5076 -65238.8311 310.1619 -56.8259 -23.7875 459143.7921 14.7271 16.8783 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 595000 WRITING COORDINATES TO DCD FILE AT STEP 595000 WRITING COORDINATES TO RESTART FILE AT STEP 595000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 595000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 595050 467.461 -179.105 9.65198 -179.105 -61.6187 86.6672 9.65198 86.6672 -96.4954 GPRESSURE: 595050 417.544 -81.2601 19.2429 -157.206 64.6016 205.791 26.3534 73.9609 -115.381 PRESSAVG: 595050 -86.1047 -118.971 89.8883 -118.971 -8.3583 26.1157 89.8883 26.1157 -78.4114 GPRESSAVG: 595050 -82.902 -117.253 78.8198 -111.774 -9.86519 40.8872 100.338 7.25243 -82.0332 ENERGY: 595050 2900.6953 12383.5223 6616.3581 254.6479 -121020.6916 1499.1318 0.0000 0.0000 31937.7430 -65428.5931 311.0050 -65209.6133 -65208.5082 309.9931 103.1157 122.2551 458441.0640 -57.6248 -58.2668 PRESSURE: 595100 231.266 -189.973 113.297 -189.973 145.203 -79.5756 113.297 -79.5756 68.34 GPRESSURE: 595100 149.991 -160.095 170.051 -193.938 297.395 -69.2614 162.424 -112.153 46.7414 PRESSAVG: 595100 129.529 -84.871 49.653 -84.871 3.44851 -50.8714 49.653 -50.8714 45.4513 GPRESSAVG: 595100 127.143 -83.4598 55.2389 -82.4748 0.530819 -55.4642 45.8435 -45.5659 48.2123 ENERGY: 595100 2888.1236 12305.4703 6563.7706 244.9576 -120901.9052 1406.1674 0.0000 0.0000 31973.1560 -65520.2598 311.3498 -65303.4583 -65290.0293 309.5308 148.2698 164.7094 457544.3366 59.4763 58.6286 PRESSURE: 595150 -76.8442 22.7184 492.58 22.7184 -322.584 153.206 492.58 153.206 342.634 GPRESSURE: 595150 30.2422 -142.824 482.005 -42.2767 -250.534 222.523 514.918 78.8417 265.291 PRESSAVG: 595150 -54.0389 -17.5978 45.8106 -17.5978 -44.8096 13.8813 45.8106 13.8813 18.8831 GPRESSAVG: 595150 -49.271 -18.637 37.4815 -18.8619 -35.488 5.03215 41.0572 10.2123 3.05046 ENERGY: 595150 2864.6648 12465.9812 6584.9518 257.8184 -121123.3507 1523.6355 0.0000 0.0000 31911.7361 -65514.5630 310.7517 -65295.3876 -65292.1104 309.5480 -18.9313 14.9999 457689.8236 -26.6551 -27.2362 PRESSURE: 595200 -211.934 -109.475 59.421 -109.475 95.518 226.171 59.421 226.171 -86.3823 GPRESSURE: 595200 -111.485 -119.136 89.8844 -85.607 -51.3671 188.649 50.5373 154.86 -4.14998 PRESSAVG: 595200 -34.8251 -71.4054 121.528 -71.4054 -23.1338 58.5516 121.528 58.5516 1.21892 GPRESSAVG: 595200 -35.1537 -66.6029 124.311 -74.459 -36.13 65.9655 130.167 51.7826 11.0974 ENERGY: 595200 2914.4568 12422.8480 6550.6970 266.1180 -120579.6442 1213.5984 0.0000 0.0000 31703.9650 -65507.9610 308.7285 -65283.6401 -65301.4204 309.9485 -67.5994 -55.6675 459669.8396 -18.9133 -20.0621 PRESSURE: 595250 -208.365 6.65396 -114.587 6.65396 -168.636 73.6356 -114.587 73.6356 -91.2354 GPRESSURE: 595250 -295.518 64.4069 -28.2405 -131.853 -106.493 93.0052 -55.329 19.2708 -51.8133 PRESSAVG: 595250 -10.869 -102.914 77.4593 -102.914 -57.8959 -58.1921 77.4593 -58.1921 92.7643 GPRESSAVG: 595250 -17.9257 -98.4654 79.4457 -102.349 -52.6196 -60.5483 79.0938 -52.4041 95.6712 ENERGY: 595250 2868.2225 12327.7422 6604.8965 256.7339 -120618.5525 1260.1298 0.0000 0.0000 31852.0459 -65448.7818 310.1705 -65233.7324 -65214.7741 309.8628 -156.0788 -151.2748 460056.3513 7.9998 8.3753 PRESSURE: 595300 -645.505 142.273 -18.4881 142.273 -177.692 -384.322 -18.4881 -384.322 -762.057 GPRESSURE: 595300 -667.767 45.8784 31.1117 252.121 -144.125 -415.28 19.3886 -365.298 -718.436 PRESSAVG: 595300 -127.903 -59.5374 -109.216 -59.5374 -20.9535 -159.937 -109.216 -159.937 5.44892 GPRESSAVG: 595300 -121.851 -67.4246 -99.3117 -55.8084 -15.151 -153.341 -115.579 -164.922 -1.4719 ENERGY: 595300 2900.3834 12454.8024 6572.3985 251.7981 -120538.4298 1202.8534 0.0000 0.0000 31858.6324 -65297.5614 310.2346 -65080.1777 -65069.9854 309.1168 -528.4178 -510.1091 459443.4059 -47.8025 -46.1578 PRESSURE: 595350 227.013 -45.486 -114.275 -45.486 -443.603 22.7401 -114.275 22.7401 88.9851 GPRESSURE: 595350 301.764 -33.6003 -146.507 108.93 -442.454 -25.4706 -153.589 -40.8059 66.0044 PRESSAVG: 595350 37.4016 13.4987 -19.9923 13.4987 4.96201 -4.07806 -19.9923 -4.07806 -78.5237 GPRESSAVG: 595350 43.1905 24.6267 -32.3814 20.7094 -10.0603 -1.92359 -10.7446 -1.90844 -76.4778 ENERGY: 595350 2971.3066 12487.8563 6591.5889 270.2897 -120681.7953 1273.4914 0.0000 0.0000 31775.2239 -65312.0384 309.4224 -65090.4338 -65093.1635 311.1127 -42.5353 -24.8954 458242.2186 -12.0534 -14.4492 PRESSURE: 595400 -46.5507 -162.305 -16.6404 -162.305 -28.0221 47.7956 -16.6404 47.7956 557.891 GPRESSURE: 595400 10.7593 -237.756 55.2077 -202.717 4.47935 193.535 5.45806 59.7276 538.174 PRESSAVG: 595400 -56.4315 -35.8344 -95.0298 -35.8344 -132.59 96.1021 -95.0298 96.1021 6.63817 GPRESSAVG: 595400 -62.3398 -35.9764 -92.3535 -48.0977 -131.994 89.2486 -99.0868 95.6259 10.4318 ENERGY: 595400 2865.8832 12376.2985 6649.8581 262.0473 -120906.4758 1416.8317 0.0000 0.0000 31850.6043 -65484.9528 310.1564 -65265.9335 -65261.0960 309.8851 161.1061 184.4709 458110.1536 -60.7944 -61.3006 PRESSURE: 595450 -363.877 -69.7073 -222.207 -69.7073 262.473 38.6033 -222.207 38.6033 603.753 GPRESSURE: 595450 -255.642 -72.6091 -148.992 22.4226 285.956 -63.6298 -198.335 -1.09241 548.709 PRESSAVG: 595450 -7.48732 -87.0963 -28.215 -87.0963 79.4947 -59.2504 -28.215 -59.2504 148.554 GPRESSAVG: 595450 -8.83054 -94.6569 -38.0856 -82.1209 85.6541 -65.4114 -19.6417 -56.0906 144.428 ENERGY: 595450 2871.6656 12513.4870 6612.3144 263.5797 -120843.2357 1431.9502 0.0000 0.0000 31636.4193 -65513.8195 308.0707 -65292.6758 -65296.7618 309.5811 167.4496 193.0074 458268.0048 73.5203 73.7506 PRESSURE: 595500 413.677 51.6737 104.261 51.6737 -33.9508 109.123 104.261 109.123 512.916 GPRESSURE: 595500 324.816 11.7287 62.0106 -5.33745 76.5555 -102.256 238.551 183.37 590.482 PRESSAVG: 595500 22.0925 -83.5056 54.7247 -83.5056 20.832 -58.0269 54.7247 -58.0269 4.16475 GPRESSAVG: 595500 27.0778 -67.6728 60.6574 -83.3608 22.314 -60.1665 54.8311 -44.4994 4.07554 TIMING: 595500 CPU: 2637.97, 0.0284219/step Wall: 2637.97, 0.0284219/step, 1.23556 hours remaining, 81541 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: 595500 2803.5410 12448.7834 6624.2324 250.9678 -120826.4905 1454.7886 0.0000 0.0000 31884.5120 -65359.6653 310.4866 -65142.3043 -65131.3781 309.9231 297.5474 330.6180 458696.9267 15.6964 17.8225 PRESSURE: 595550 -314.714 58.6921 -208.333 58.6921 -336.989 83.6774 -208.333 83.6774 162.661 GPRESSURE: 595550 -311.019 -69.8284 -169.553 25.1955 -339.244 -18.4176 -273.163 -74.9304 217.844 PRESSAVG: 595550 -73.1378 -64.2139 -139.027 -64.2139 4.4649 -11.8088 -139.027 -11.8088 -50.9165 GPRESSAVG: 595550 -73.0686 -76.1936 -144.385 -75.8414 6.14644 -15.2369 -138.165 -18.6 -49.0837 ENERGY: 595550 2879.2245 12460.1392 6548.0791 267.2969 -121088.5799 1524.3787 0.0000 0.0000 32112.1548 -65297.3068 312.7034 -65076.5878 -65075.8893 310.2210 -163.0140 -144.1395 458565.1841 -39.8631 -38.6686 PRESSURE: 595600 -238.28 -0.670385 -104.727 -0.670385 85.2787 -120.176 -104.727 -120.176 -599.664 GPRESSURE: 595600 -282.542 236.145 -185.5 14.7241 67.9193 -240.993 -113.281 -153.366 -478.896 PRESSAVG: 595600 -48.377 -69.2713 -117.831 -69.2713 -53.9597 -73.9734 -117.831 -73.9734 -40.2538 GPRESSAVG: 595600 -48.8499 -55.8071 -116.372 -70.0336 -54.0714 -78.6019 -116.454 -74.3901 -35.78 ENERGY: 595600 2861.6179 12491.6979 6586.6494 244.5488 -120649.9623 1236.8219 0.0000 0.0000 31939.4422 -65289.1843 311.0215 -65067.5913 -65068.8292 311.3394 -250.8885 -231.1726 459376.1031 -47.5302 -46.2338 PRESSURE: 595650 218.137 -191.731 -32.8667 -191.731 338.972 336.101 -32.8667 336.101 407.077 GPRESSURE: 595650 264.837 -299.951 -14.5022 -231.918 338.901 431.423 -134.258 374.87 440.533 PRESSAVG: 595650 -39.1134 -72.8068 73.7351 -72.8068 9.56597 9.49833 73.7351 9.49833 -31.3388 GPRESSAVG: 595650 -34.6387 -67.1999 80.6408 -75.5074 8.23071 20.4133 71.5863 5.11023 -24.32 ENERGY: 595650 2787.1819 12395.5635 6578.9888 276.3502 -120776.8649 1401.2950 0.0000 0.0000 32063.5083 -65273.9772 312.2296 -65054.2399 -65049.6784 310.5065 321.3954 348.0903 458158.8602 -20.2954 -16.9093 PRESSURE: 595700 -89.7619 250.773 -161.425 250.773 -270.126 117.826 -161.425 117.826 229.806 GPRESSURE: 595700 -112.412 189.777 -63.4583 151.278 -186.93 49.0388 -98.0501 43.4204 260.701 PRESSAVG: 595700 119.436 -62.5035 53.323 -62.5035 -10.0639 69.4719 53.323 69.4719 12.8188 GPRESSAVG: 595700 121.132 -73.2306 49.0768 -56.1342 1.08781 69.0418 51.0684 59.1477 9.60008 ENERGY: 595700 2892.3540 12337.9619 6639.0756 260.2753 -120920.1659 1544.3137 0.0000 0.0000 31980.2894 -65265.8960 311.4193 -65047.2171 -65042.2873 310.4146 -43.3608 -12.8804 458020.5786 40.7304 43.9399 PRESSURE: 595750 -518.508 40.9161 -31.3691 40.9161 191.212 -176.298 -31.3691 -176.298 -17.2852 GPRESSURE: 595750 -428.789 60.1922 -126.633 16.0563 201.098 -56.6038 -30.2016 -136.321 -36.395 PRESSAVG: 595750 -43.0098 -25.1156 -62.7527 -25.1156 71.4634 -65.6812 -62.7527 -65.6812 6.87538 GPRESSAVG: 595750 -43.3781 -35.2746 -62.5088 -24.6368 71.1026 -54.6169 -53.0816 -61.1502 11.6891 ENERGY: 595750 2874.4016 12370.5403 6569.9945 254.2661 -120297.3802 1033.8202 0.0000 0.0000 31859.0934 -65335.2643 310.2391 -65116.7932 -65111.3725 310.3031 -114.8605 -88.0285 459702.0246 11.7763 13.1379 PRESSURE: 595800 150.649 80.8193 400.949 80.8193 492.666 -66.2763 400.949 -66.2763 331.157 GPRESSURE: 595800 199.014 175.762 227.682 76.2897 374.958 -131.189 487.781 -29.6451 432.034 PRESSAVG: 595800 14.9122 46.6643 91.0112 46.6643 -12.6425 -46.1809 91.0112 -46.1809 159.271 GPRESSAVG: 595800 31.5226 51.7695 80.8812 56.8505 -19.6214 -49.1464 91.0116 -47.7255 154.589 ENERGY: 595800 2837.8285 12461.5368 6587.9154 270.1325 -120823.1566 1478.1514 0.0000 0.0000 31922.5141 -65265.0777 310.8567 -65047.9486 -65040.6836 310.0822 324.8239 335.3354 458064.9540 53.8469 55.4969 PRESSURE: 595850 -733.772 238.412 24.1346 238.412 -138.874 152.394 24.1346 152.394 -147.34 GPRESSURE: 595850 -703.245 99.4602 -32.6203 238.102 -89.2709 26.0232 80.5418 -73.0815 -115.345 PRESSAVG: 595850 51.4641 31.3172 54.6071 31.3172 66.7324 -89.1853 54.6071 -89.1853 34.4107 GPRESSAVG: 595850 34.0655 39.5357 65.7594 29.8627 76.0506 -94.1209 50.4038 -98.9017 34.9682 ENERGY: 595850 2912.1860 12470.3224 6631.5732 267.1019 -120530.0416 1118.0506 0.0000 0.0000 31765.7828 -65365.0247 309.3304 -65145.4183 -65145.2601 310.1930 -339.9952 -302.6203 459195.5570 50.8691 48.3614 PRESSURE: 595900 -114.55 -61.6952 66.9041 -61.6952 -330.902 140.552 66.9041 140.552 -176.099 GPRESSURE: 595900 -6.81974 -95.4471 22.3164 107.667 -337.952 171.482 111.656 113.788 -148.076 PRESSAVG: 595900 7.9896 34.0434 14.2276 34.0434 -46.3766 160.952 14.2276 160.952 19.9407 GPRESSAVG: 595900 12.973 31.8828 9.36681 29.9276 -56.259 157.607 28.0665 161.35 21.1875 ENERGY: 595900 2881.0106 12396.0074 6560.4844 278.9572 -120689.1416 1475.8020 0.0000 0.0000 31828.1790 -65268.7010 309.9380 -65048.0852 -65049.6900 310.1319 -207.1836 -164.2825 459525.4096 -6.1488 -7.3662 PRESSURE: 595950 401.673 105.618 -55.6211 105.618 480.083 112.364 -55.6211 112.364 369.877 GPRESSURE: 595950 414.575 110.923 -8.07612 65.2886 565.034 172.144 -84.691 64.8663 328.049 PRESSAVG: 595950 -10.7553 87.3878 155.263 87.3878 -1.75697 -2.94558 155.263 -2.94558 73.5598 GPRESSAVG: 595950 -13.3227 82.5192 145.857 96.5293 3.89777 6.04692 151.835 -1.10219 62.3566 ENERGY: 595950 2881.2210 12391.9288 6566.1293 264.8651 -120922.9778 1628.6365 0.0000 0.0000 32044.9695 -65145.2277 312.0491 -64924.9154 -64920.8652 310.8259 417.2108 435.8863 459403.0879 20.3492 17.6439 WRITING COORDINATES TO DCD FILE AT STEP 596000 WRITING COORDINATES TO RESTART FILE AT STEP 596000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 596000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 596000 -61.1016 -432.123 103.825 -432.123 -334.803 29.056 103.825 29.056 -279.472 GPRESSURE: 596000 -20.0348 -398.631 200.7 -285.974 -350.736 -116.81 9.54854 33.1191 -216.22 PRESSAVG: 596000 66.9444 24.1044 68.3896 24.1044 2.24541 -72.195 68.3896 -72.195 -38.5725 GPRESSAVG: 596000 68.3511 29.3837 82.9278 12.5746 -7.00245 -74.6312 64.2612 -70.2247 -24.1051 TIMING: 596000 CPU: 2652.3, 0.0286589/step Wall: 2652.3, 0.0286589/step, 1.24189 hours remaining, 81575 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: 596000 2912.1313 12488.8178 6572.3598 263.3920 -120793.9915 1561.0513 0.0000 0.0000 31897.2409 -65098.9984 310.6106 -64874.0068 -64885.9906 311.8572 -225.1254 -195.6633 459391.9779 10.2058 12.4145 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 596000 PRESSURE: 596050 -184.349 -118.884 -298.675 -118.884 -154.879 -37.6831 -298.675 -37.6831 241.539 GPRESSURE: 596050 -46.2491 -167.037 -250.492 -14.4079 -198.784 -117.721 -271.76 41.628 208.571 PRESSAVG: 596050 -44.6601 -42.8005 -23.6234 -42.8005 11.9236 72.0665 -23.6234 72.0665 -10.7088 GPRESSAVG: 596050 -45.5001 -39.2416 -33.9099 -37.4636 9.96285 66.1574 -18.111 72.8316 -12.3281 ENERGY: 596050 2898.4960 12439.2611 6578.7902 259.2155 -120905.0754 1408.8868 0.0000 0.0000 32048.6805 -65271.7453 312.0853 -65049.8301 -65047.2188 310.7878 -32.5627 -12.1539 459294.6423 -14.4818 -15.9551 PRESSURE: 596100 55.7163 51.5505 -89.4655 51.5505 112.899 -55.8296 -89.4655 -55.8296 -437.451 GPRESSURE: 596100 -104.373 -44.3878 3.11529 98.1938 164.807 97.5112 -203.769 -61.7883 -286.347 PRESSAVG: 596100 -20.8183 -74.3267 -19.9945 -74.3267 -14.5503 -62.1419 -19.9945 -62.1419 -51.5135 GPRESSAVG: 596100 -32.6556 -82.0357 -6.67904 -75.8323 -10.4287 -60.7497 -24.4177 -51.0979 -45.7316 ENERGY: 596100 2945.9513 12591.8882 6527.7930 268.0937 -120859.1480 1545.9808 0.0000 0.0000 31828.5088 -65150.9322 309.9413 -64930.2480 -64927.6733 310.2868 -89.6118 -75.3044 459944.7527 -28.9607 -29.6053 PRESSURE: 596150 212.426 78.9544 -78.3923 78.9544 162.234 -42.6031 -78.3923 -42.6031 15.245 GPRESSURE: 596150 301.407 25.3347 -203.13 213.629 154.301 -148.775 -178.155 84.5098 -10.435 PRESSAVG: 596150 60.3754 -27.602 -6.45069 -27.602 -40.7142 10.9357 -6.45069 10.9357 -34.8003 GPRESSAVG: 596150 64.4047 -28.6346 -20.4773 -27.0871 -42.6296 18.3264 -8.44937 0.523447 -41.6855 ENERGY: 596150 2897.7660 12490.2115 6541.6965 267.1621 -121097.0018 1686.7141 0.0000 0.0000 31806.2448 -65407.2069 309.7245 -65182.0090 -65190.4804 310.3234 129.9681 148.4244 459592.1647 -5.0464 -6.6368 PRESSURE: 596200 -182.807 -22.6508 -210.135 -22.6508 15.4596 -10.051 -210.135 -10.051 -122.596 GPRESSURE: 596200 -200.384 -31.379 -237.385 -97.3553 87.3098 24.9796 -357.01 39.2314 -114.314 PRESSAVG: 596200 17.639 39.462 133.593 39.462 106.285 2.72364 133.593 2.72364 107.326 GPRESSAVG: 596200 21.2129 37.8468 144.388 32.4219 104.615 -2.66469 133.041 5.63016 102.023 ENERGY: 596200 2957.6956 12302.8637 6492.2073 278.8992 -121010.7425 1673.6551 0.0000 0.0000 31883.9979 -65421.4236 310.4816 -65194.7377 -65210.1238 310.7050 -96.6478 -75.7962 460047.6047 77.0834 75.9502 PRESSURE: 596250 453.232 58.4023 131.189 58.4023 45.5392 -203.941 131.189 -203.941 291.422 GPRESSURE: 596250 485.198 115.222 165.135 196.277 106.266 -149.981 267.244 -211.143 341.422 PRESSAVG: 596250 -20.0823 -6.19976 50.678 -6.19976 -47.848 -13.1668 50.678 -13.1668 -65.1378 GPRESSAVG: 596250 -24.626 1.0241 41.5207 -7.19828 -48.7172 -17.532 54.1144 -3.57004 -61.8168 ENERGY: 596250 2851.2422 12593.2841 6507.0963 279.7788 -121054.6306 1680.1979 0.0000 0.0000 31777.5930 -65365.4382 309.4454 -65142.7164 -65143.3768 310.3374 263.3979 310.9622 459880.8066 -44.3560 -45.0533 PRESSURE: 596300 -178.053 17.1797 37.3586 17.1797 -75.2361 120.176 37.3586 120.176 -89.8718 GPRESSURE: 596300 -223.341 -52.9202 103.599 85.4723 33.4281 148.877 6.85308 -45.3426 -48.6355 PRESSAVG: 596300 51.8226 -19.2009 -4.43332 -19.2009 -30.274 -75.1312 -4.43332 -75.1312 -28.9052 GPRESSAVG: 596300 53.2405 -20.8095 -4.29354 -10.1203 -32.1652 -65.6048 -3.53236 -84.7353 -26.1122 ENERGY: 596300 2916.4851 12402.1097 6516.9580 280.8673 -121234.3180 1803.3759 0.0000 0.0000 32003.7264 -65310.7956 311.6475 -65091.4255 -65078.1768 311.7166 -114.3870 -79.5160 461002.9620 -2.4522 -1.6790 PRESSURE: 596350 -106.817 107.421 33.9709 107.421 -332.984 165.794 33.9709 165.794 374.987 GPRESSURE: 596350 -94.4462 92.4507 54.6316 150.331 -223.362 80.8943 -133.598 41.3654 284.451 PRESSAVG: 596350 -54.501 74.947 20.6466 74.947 8.78975 114.793 20.6466 114.793 85.6305 GPRESSAVG: 596350 -64.8561 78.9774 17.5241 67.5929 11.4364 115.501 15.9246 110.759 83.1697 ENERGY: 596350 2930.8447 12375.5909 6505.0912 241.1116 -120937.1099 1582.1907 0.0000 0.0000 31875.3817 -65426.8991 310.3977 -65206.9557 -65196.1371 309.9311 -21.6046 -11.1189 461209.4573 13.3064 9.9167 PRESSURE: 596400 -341.829 2.54589 -77.3211 2.54589 -45.133 -47.3743 -77.3211 -47.3743 -334.482 GPRESSURE: 596400 -299.156 -3.38467 -20.648 157.595 -132.999 41.256 -159.008 6.20137 -185.211 PRESSAVG: 596400 -1.11428 19.4417 -83.4111 19.4417 7.66145 105.927 -83.4111 105.927 8.4182 GPRESSAVG: 596400 5.34891 6.70922 -71.5905 30.6957 -2.389 107.9 -82.3623 105.191 7.59575 ENERGY: 596400 2887.8516 12365.1186 6528.0277 238.3711 -120795.6789 1670.1252 0.0000 0.0000 31810.2940 -65295.8908 309.7639 -65075.4447 -65068.7630 310.3076 -240.4816 -205.7887 461199.6533 4.9885 3.5186 PRESSURE: 596450 109.063 0.954901 350.552 0.954901 109.327 -0.162052 350.552 -0.162052 315.015 GPRESSURE: 596450 127.535 22.638 292.017 48.8988 101.226 44.9719 359.382 -75.2609 377.428 PRESSAVG: 596450 37.0202 -125.269 55.9855 -125.269 -20.6609 78.1643 55.9855 78.1643 -6.64434 GPRESSAVG: 596450 37.5123 -116.869 47.4646 -126.262 -22.3843 77.0915 59.4515 74.0534 1.80712 ENERGY: 596450 2912.4130 12553.6945 6538.8028 274.0707 -120833.1929 1637.5083 0.0000 0.0000 31727.9075 -65188.7962 308.9616 -64966.2164 -64968.5257 309.4696 177.8016 202.0627 460126.7229 3.2383 5.6450 PRESSURE: 596500 -216.55 22.1946 110.853 22.1946 102.994 -101.538 110.853 -101.538 -112.03 GPRESSURE: 596500 -98.4806 -11.554 57.5334 -31.6119 79.9287 -195.232 139.048 21.8745 -79.826 PRESSAVG: 596500 -87.1777 100.413 44.5788 100.413 12.7007 1.40207 44.5788 1.40207 182.379 GPRESSAVG: 596500 -81.7691 93.3601 43.5537 93.3676 19.2694 -9.48662 40.2712 -0.361722 177.822 TIMING: 596500 CPU: 2666.45, 0.0283131/step Wall: 2666.45, 0.0283131/step, 1.22297 hours remaining, 81574 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: 596500 2914.9132 12463.9285 6527.0215 255.8588 -120749.9207 1353.1416 0.0000 0.0000 31935.3585 -65299.6987 310.9817 -65076.3144 -65079.5974 310.8149 -75.1954 -32.7927 460484.1883 35.9672 38.4407 PRESSURE: 596550 -277.147 2.57105 -101.648 2.57105 283.776 -83.0523 -101.648 -83.0523 -117.734 GPRESSURE: 596550 -190.814 -30.1931 75.34 -37.4643 220.021 44.7499 -127.776 169.03 -28.2826 PRESSAVG: 596550 48.1399 11.3916 -89.2984 11.3916 -52.4341 44.2696 -89.2984 44.2696 -40.1401 GPRESSAVG: 596550 43.6158 4.78709 -77.1231 19.6684 -57.5212 57.4338 -91.9979 34.8801 -32.4687 ENERGY: 596550 2904.3569 12472.9763 6526.3602 275.8982 -120929.6181 1523.9613 0.0000 0.0000 31871.0111 -65355.0541 310.3551 -65133.4940 -65133.7571 310.8143 -37.0353 0.3080 459634.7941 -14.8114 -15.4580 PRESSURE: 596600 -354.207 -128.887 257.594 -128.887 -139.267 208.364 257.594 208.364 -277.831 GPRESSURE: 596600 -313.392 30.3595 180.837 -37.375 -71.6521 263.718 347.723 298.806 -329.913 PRESSAVG: 596600 31.6723 -19.4665 108.795 -19.4665 77.7229 30.7595 108.795 30.7595 -21.7875 GPRESSAVG: 596600 42.3737 -15.432 102.106 -25.8272 74.4622 19.4593 108.424 42.9379 -29.4254 ENERGY: 596600 2901.0782 12368.2978 6572.2396 288.4626 -120808.7998 1433.3883 0.0000 0.0000 32022.3437 -65222.9895 311.8288 -65002.6701 -65001.3065 310.5648 -257.1019 -238.3192 460200.7783 29.2026 29.1369 PRESSURE: 596650 374.378 -67.3433 155.306 -67.3433 -9.20218 -20.8871 155.306 -20.8871 96.4001 GPRESSURE: 596650 241.964 -128.368 201.372 2.49313 177.473 6.4796 241.354 117.462 105.557 PRESSAVG: 596650 0.153242 -64.852 -19.4898 -64.852 -161.129 14.2579 -19.4898 14.2579 17.8247 GPRESSAVG: 596650 -12.309 -56.3604 -17.4168 -62.8336 -152.22 19.1933 -21.9047 22.0166 24.9973 ENERGY: 596650 2914.0504 12469.3352 6555.0674 263.5067 -120526.6764 1406.2680 0.0000 0.0000 31900.2309 -65018.2178 310.6397 -64797.7337 -64796.8802 311.2212 153.8587 174.9977 461284.5810 -47.7169 -46.5106 PRESSURE: 596700 -317.404 -7.61376 -67.3432 -7.61376 175.758 -100.592 -67.3432 -100.592 25.322 GPRESSURE: 596700 -207.428 -120.305 -105.115 -54.8568 167.032 -24.0923 -23.2174 -120.798 32.3633 PRESSAVG: 596700 28.9468 66.4681 77.9535 66.4681 -69.078 91.9132 77.9535 91.9132 -8.98917 GPRESSAVG: 596700 24.6124 54.4158 85.3157 61.5611 -64.3153 100.757 84.9091 73.0206 -3.42026 ENERGY: 596700 2899.9338 12455.0795 6530.6492 276.3212 -120763.0054 1560.3168 0.0000 0.0000 32042.8532 -64997.8518 312.0285 -64773.0360 -64786.4491 311.1312 -38.7746 -2.6778 460899.5410 -16.3735 -14.3744 PRESSURE: 596750 -691.986 -743.076 -1.15941 -743.076 -301.6 -29.3205 -1.15941 -29.3205 7.52942 GPRESSURE: 596750 -564.302 -594.995 -4.03582 -691.366 -351.316 -35.0403 -75.2676 23.3294 5.01223 PRESSAVG: 596750 -0.654601 1.95405 -6.84812 1.95405 -24.8514 46.4783 -6.84812 46.4783 45.3515 GPRESSAVG: 596750 4.14696 9.1547 -11.1109 11.0876 -24.364 39.7319 -17.3797 63.9567 39.0817 ENERGY: 596750 2926.7041 12531.0417 6549.5273 275.0851 -120356.5949 1217.6290 0.0000 0.0000 31901.2636 -64955.3441 310.6497 -64735.4771 -64728.1727 311.8199 -328.6855 -303.5352 461440.7318 6.6152 6.2882 PRESSURE: 596800 552.265 1.75456 52.2489 1.75456 90.4441 148.756 52.2489 148.756 187.154 GPRESSURE: 596800 535.899 -88.7437 76.9861 -116.476 110.804 120.095 69.2457 -12.6113 310.473 PRESSAVG: 596800 74.9256 -73.9381 114.13 -73.9381 -27.8524 18.2643 114.13 18.2643 10.4354 GPRESSAVG: 596800 75.4617 -72.1917 106.351 -73.3226 -37.1466 6.48936 126.734 23.1575 12.5994 ENERGY: 596800 2877.7991 12446.0888 6637.7684 269.2579 -120775.5629 1546.4307 0.0000 0.0000 31964.0523 -65034.1656 311.2612 -64810.5909 -64818.7509 311.2591 276.6214 319.0590 460169.3342 19.1695 16.9715 PRESSURE: 596850 -709.592 -249.532 300.456 -249.532 -462.535 168.4 300.456 168.4 -313.592 GPRESSURE: 596850 -731.164 -168.398 162.122 -275.293 -316.491 137.326 221.381 29.0058 -443.233 PRESSAVG: 596850 17.6216 -7.231 -73.1784 -7.231 -36.7096 18.2066 -73.1784 18.2066 -32.7634 GPRESSAVG: 596850 11.5716 -6.82513 -64.6702 1.05169 -30.9991 27.2699 -79.27 12.7167 -32.3918 ENERGY: 596850 2936.9762 12485.7809 6609.0356 267.2122 -120309.5830 1236.0588 0.0000 0.0000 31651.3556 -65123.1638 308.2162 -64902.4642 -64898.5070 310.7958 -495.2397 -496.9627 461178.0778 -17.2838 -17.2731 PRESSURE: 596900 158.721 -213.024 -116.388 -213.024 -468.226 17.1192 -116.388 17.1192 529.235 GPRESSURE: 596900 154.394 -180.651 -19.7593 -250.741 -459.256 31.0542 -5.14106 -42.9196 602.221 PRESSAVG: 596900 73.4792 -64.1292 -3.83483 -64.1292 -38.213 14.2213 -3.83483 14.2213 88.6962 GPRESSAVG: 596900 72.3118 -69.931 3.14036 -67.5765 -30.879 23.3523 -7.29308 1.90463 88.4367 ENERGY: 596900 2920.9273 12477.3051 6541.1615 246.7011 -120776.4587 1555.2713 0.0000 0.0000 31808.9264 -65226.1661 309.7506 -65000.4956 -65014.5373 309.8455 73.2435 99.1193 460253.1236 41.3208 43.2899 PRESSURE: 596950 31.6666 -123.252 357.834 -123.252 -134.556 155.479 357.834 155.479 -71.6964 GPRESSURE: 596950 -47.0896 -98.3788 268.546 -212.456 -64.0775 289.324 240.888 15.1937 53.2876 PRESSAVG: 596950 -41.4613 -82.176 -27.6598 -82.176 -51.0503 69.5905 -27.6598 69.5905 -12.2731 GPRESSAVG: 596950 -39.5005 -85.2789 -35.2679 -82.5889 -50.6799 62.0396 -25.1618 90.8686 -10.2162 ENERGY: 596950 2905.1497 12589.5734 6594.9420 256.8112 -121132.6528 1840.9071 0.0000 0.0000 31758.8636 -65186.4058 309.2631 -64967.5485 -64952.8928 309.8080 -58.1952 -19.2932 461004.3823 -34.9282 -33.4655 WRITING COORDINATES TO DCD FILE AT STEP 597000 WRITING COORDINATES TO RESTART FILE AT STEP 597000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 597000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 597000 202.408 -56.9866 3.50231 -56.9866 -255.301 -45.4617 3.50231 -45.4617 42.4109 GPRESSURE: 597000 233.745 -61.8257 70.7379 -8.8725 -207.902 37.8945 -64.2564 -75.9778 -65.4633 PRESSAVG: 597000 26.1047 -174.901 16.8007 -174.901 -4.29398 79.6516 16.8007 79.6516 -82.8592 GPRESSAVG: 597000 24.3028 -164.135 23.6052 -191.031 -7.41788 80.2406 0.823662 65.6669 -80.7863 TIMING: 597000 CPU: 2680.58, 0.0282445/step Wall: 2680.58, 0.0282445/step, 1.21608 hours remaining, 81566 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: 597000 2881.3763 12574.5663 6573.0049 277.5468 -120700.4744 1429.4540 0.0000 0.0000 31865.6856 -65098.8405 310.3033 -64874.7707 -64878.1434 310.9284 -3.4942 -13.2066 461659.7908 -20.3495 -21.3005 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 597000 PRESSURE: 597050 103.195 -23.4137 218.466 -23.4137 -87.503 -73.6019 218.466 -73.6019 -32.6941 GPRESSURE: 597050 25.996 65.7842 390.763 -131.239 4.8351 -125.871 200.28 -84.7276 44.9437 PRESSAVG: 597050 52.5323 -25.9246 49.6343 -25.9246 14.7149 85.4853 49.6343 85.4853 -16.4146 GPRESSAVG: 597050 53.3612 -26.8576 47.1786 -19.8268 18.8842 79.4431 56.1173 93.2116 -22.5094 ENERGY: 597050 2889.5555 12584.2470 6577.5334 274.1246 -120918.2102 1588.6091 0.0000 0.0000 32070.3076 -64933.8330 312.2959 -64709.9601 -64710.5730 311.6640 -5.6672 25.2583 460741.9240 16.9442 16.5787 PRESSURE: 597100 -444.451 -116.314 -64.6457 -116.314 245.673 134.364 -64.6457 134.364 -517.96 GPRESSURE: 597100 -358.672 -67.7122 -109.793 -119.419 284.386 50.8568 -92.6016 84.8486 -539.152 PRESSAVG: 597100 -23.0246 -109.504 -88.9534 -109.504 -71.4694 -76.2321 -88.9534 -76.2321 19.7787 GPRESSAVG: 597100 -20.6124 -106.428 -101.545 -105.46 -68.0922 -67.1413 -71.8543 -81.7878 20.4245 ENERGY: 597100 2956.8301 12515.2046 6576.4605 257.7283 -120443.9121 1260.4651 0.0000 0.0000 31879.3692 -64997.8544 310.4365 -64776.4741 -64768.9872 312.0250 -238.9127 -204.4794 461779.6484 -24.9051 -22.7601 PRESSURE: 597150 165.021 -184.358 -133.392 -184.358 46.9717 -45.8887 -133.392 -45.8887 -14.7603 GPRESSURE: 597150 230.922 -42.5508 -149.865 -223.598 0.711468 20.1543 -102.841 20.503 65.5253 PRESSAVG: 597150 14.4047 -70.713 -39.3522 -70.713 40.2233 -17.7463 -39.3522 -17.7463 103.534 GPRESSAVG: 597150 20.8266 -64.8622 -38.126 -60.2443 36.5197 -14.3408 -42.2603 -30.2566 103.901 ENERGY: 597150 2925.5641 12596.0103 6565.6208 286.9646 -120832.5203 1565.9744 0.0000 0.0000 31754.3259 -65138.0601 309.2189 -64914.9980 -64915.7254 310.8745 65.7441 99.0529 461065.4147 52.7206 53.7490 PRESSURE: 597200 -296.796 -66.5279 -156.559 -66.5279 -156.448 231.335 -156.559 231.335 52.4884 GPRESSURE: 597200 -308.091 -22.5054 -317.354 -45.7393 -43.0648 120.289 -75.3457 279.243 25.1563 PRESSAVG: 597200 -56.5033 -144.1 -16.1384 -144.1 3.16166 71.2138 -16.1384 71.2138 118.966 GPRESSAVG: 597200 -60.0876 -148.389 -20.3423 -144.905 3.80203 64.1653 -15.8029 79.1994 121.29 ENERGY: 597200 2986.4064 12560.0057 6587.6210 261.7212 -120824.8686 1357.3612 0.0000 0.0000 31897.1622 -65174.5909 310.6098 -64950.6974 -64953.4491 310.2242 -133.5853 -108.6665 461083.7337 21.8749 21.6682 PRESSURE: 597250 -62.5954 -80.9812 -127.987 -80.9812 -382.416 -36.392 -127.987 -36.392 -162.221 GPRESSURE: 597250 -16.3226 -24.9501 -95.9984 -148.401 -451.749 -30.0718 19.1349 64.6689 -39.3404 PRESSAVG: 597250 -48.1336 -27.5293 -11.4304 -27.5293 -27.6036 -11.7434 -11.4304 -11.7434 -15.7665 GPRESSAVG: 597250 -43.2918 -23.3959 -16.1774 -25.8467 -23.044 -12.0973 -14.6646 8.61971 -14.1402 ENERGY: 597250 2878.3675 12616.1668 6647.9788 260.2669 -120543.1725 1276.3975 0.0000 0.0000 31711.4991 -65152.4959 308.8018 -64928.9904 -64931.6920 310.6367 -202.4108 -169.1373 460964.4990 -30.5012 -26.8253 PRESSURE: 597300 -54.8284 -492.741 256.031 -492.741 138.671 190.284 256.031 190.284 401.481 GPRESSURE: 597300 -42.0762 -480.274 370.11 -376.497 128.05 -15.3342 150.271 274.222 441.855 PRESSAVG: 597300 -2.83517 -35.8247 113.747 -35.8247 12.3749 72.5864 113.747 72.5864 78.2475 GPRESSAVG: 597300 -1.41388 -33.1752 121.798 -42.4324 14.3971 79.3542 118.186 53.7716 79.4369 ENERGY: 597300 2896.5921 12538.4697 6602.1619 242.7971 -120978.2289 1683.0173 0.0000 0.0000 31934.2720 -65080.9189 310.9712 -64857.8877 -64857.2998 311.4504 161.7743 175.9432 459380.6593 29.2624 30.8067 PRESSURE: 597350 376.257 -166.433 185.599 -166.433 185.188 12.4314 185.599 12.4314 88.1667 GPRESSURE: 597350 373.241 -213.845 67.5969 -149.111 237.878 88.0685 215.642 -3.0718 132.236 PRESSAVG: 597350 -43.5532 -14.9009 -16.5864 -14.9009 -18.9615 -30.2807 -16.5864 -30.2807 53.5483 GPRESSAVG: 597350 -49.6076 -9.16087 -25.5739 -13.4724 -17.0985 -28.8479 -19.7644 -22.1168 58.7593 ENERGY: 597350 2930.9329 12451.6708 6576.3538 263.3218 -121277.6176 1786.6647 0.0000 0.0000 32099.4368 -65169.2368 312.5795 -64947.2609 -64940.9075 310.9746 216.5371 247.7852 458763.6125 -2.9888 -2.6489 PRESSURE: 597400 101.397 61.9393 -48.2436 61.9393 -45.2325 179.803 -48.2436 179.803 -74.0272 GPRESSURE: 597400 132.844 144.238 -49.8133 111.172 -31.598 223.797 110.575 188.67 4.93406 PRESSAVG: 597400 32.1223 5.62216 104.324 5.62216 -62.7704 -47.692 104.324 -47.692 2.78091 GPRESSAVG: 597400 39.4272 -10.7741 105.335 8.49052 -71.8893 -46.8266 102.169 -51.6209 3.77146 ENERGY: 597400 2858.2525 12572.5660 6619.2903 259.4652 -120908.7593 1448.0976 0.0000 0.0000 31818.6595 -65332.4282 309.8453 -65108.2093 -65110.7836 310.9374 -5.9544 35.3932 459118.2371 -9.2891 -9.5635 PRESSURE: 597450 145.839 312.145 -38.4479 312.145 50.0487 -103.819 -38.4479 -103.819 -4.28596 GPRESSURE: 597450 182.58 189.855 98.6524 320.783 196.944 -100.337 -21.3992 -163.126 -45.9506 PRESSAVG: 597450 39.8787 99.3243 -123.884 99.3243 25.2502 135.453 -123.884 135.453 32.6288 GPRESSAVG: 597450 36.0698 101.243 -115.754 104.155 28.9091 133.703 -115.573 145.078 28.9083 ENERGY: 597450 2964.7624 12580.5560 6542.3888 255.3930 -121043.6310 1504.6742 0.0000 0.0000 31976.7887 -65219.0678 311.3852 -64996.2704 -64995.6483 311.3338 63.8671 111.1912 458648.6436 32.5859 31.2957 PRESSURE: 597500 395.218 -14.0244 218.694 -14.0244 269.91 290.243 218.694 290.243 127.063 GPRESSURE: 597500 452.513 -36.0777 84.4972 73.8896 223.252 239.698 123.996 193.847 170.522 PRESSAVG: 597500 -26.0809 -172.269 56.1388 -172.269 41.2852 -19.5738 56.1388 -19.5738 58.4751 GPRESSAVG: 597500 -24.9513 -180.653 45.1386 -172.558 46.7277 -19.4612 44.8611 -17.4713 56.5342 TIMING: 597500 CPU: 2694.88, 0.0286059/step Wall: 2694.88, 0.0286059/step, 1.22767 hours remaining, 81531 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: 597500 2952.6719 12483.7023 6552.9347 264.1522 -120921.6070 1458.2321 0.0000 0.0000 31870.1070 -65339.8068 310.3463 -65117.3670 -65115.7428 311.0471 264.0636 282.0959 459548.2691 24.5598 26.1036 PRESSURE: 597550 -153.127 -54.9266 172.508 -54.9266 164.99 312.039 172.508 312.039 38.3962 GPRESSURE: 597550 -18.2366 -45.7975 104.592 -101.164 68.2527 401.489 56.7235 210.729 71.4075 PRESSAVG: 597550 -5.86111 56.5973 13.6137 56.5973 -56.2457 55.1972 13.6137 55.1972 -30.2726 GPRESSAVG: 597550 1.86591 61.0861 21.1691 65.4101 -63.8176 60.3451 11.1114 48.3469 -33.4094 ENERGY: 597550 2908.9178 12622.4439 6575.8066 263.2605 -120898.0728 1449.3968 0.0000 0.0000 31748.2495 -65329.9977 309.1597 -65105.2123 -65111.5968 311.0319 16.7531 40.4745 459654.7883 -30.7931 -31.7870 PRESSURE: 597600 635.887 311.919 66.7852 311.919 -359.008 -116.851 66.7852 -116.851 -193.914 GPRESSURE: 597600 682.191 166.874 143.837 261.905 -312.078 -116.446 157.422 -239.047 -248.979 PRESSAVG: 597600 77.0956 -77.991 -1.58173 -77.991 -12.3901 17.3637 -1.58173 17.3637 -54.8109 GPRESSAVG: 597600 81.3846 -82.0518 -3.14684 -71.4746 -15.3139 7.49175 10.9639 24.0537 -54.3373 ENERGY: 597600 2884.5464 12531.6157 6554.9149 264.1433 -120915.2608 1428.9848 0.0000 0.0000 31854.2278 -65396.8280 310.1917 -65173.9618 -65173.9843 310.8405 27.6552 40.3778 459269.0284 3.2982 3.9111 PRESSURE: 597650 -56.0013 282.287 12.5896 282.287 -122.172 -150.91 12.5896 -150.91 -39.2094 GPRESSURE: 597650 -31.8117 244.191 49.456 193.549 -90.6302 -89.1346 -48.8663 -113.314 -49.8461 PRESSAVG: 597650 35.3348 23.3768 77.2904 23.3768 91.5554 -81.0317 77.2904 -81.0317 21.2273 GPRESSAVG: 597650 26.5889 33.3323 82.6012 2.74799 98.3223 -75.6076 72.7664 -89.3874 17.2578 ENERGY: 597650 2861.5513 12563.9626 6566.9178 268.2094 -120746.4173 1209.7346 0.0000 0.0000 31833.8221 -65442.2194 309.9930 -65219.8246 -65220.1911 310.3418 -72.4609 -57.4293 459468.2675 49.3725 47.3897 PRESSURE: 597700 225.231 220.531 -32.6315 220.531 194.764 -156.749 -32.6315 -156.749 62.5503 GPRESSURE: 597700 270.155 243.278 -79.5385 233.842 238.017 -110.499 -54.0892 26.857 53.985 PRESSAVG: 597700 -29.9382 -1.16007 109.494 -1.16007 -62.2415 -8.5164 109.494 -8.5164 9.48536 GPRESSAVG: 597700 -26.7822 -0.716964 105.036 5.17925 -66.7916 -6.42604 102.074 -5.00139 11.1029 ENERGY: 597700 2787.0629 12449.2340 6573.4224 264.6781 -120885.5319 1520.2412 0.0000 0.0000 31832.1416 -65458.7518 309.9766 -65239.8268 -65228.4734 310.2149 160.8485 187.3858 459482.9728 -27.5648 -27.4903 PRESSURE: 597750 -408.273 -278.323 32.768 -278.323 -119.759 -57.1253 32.768 -57.1253 250.83 GPRESSURE: 597750 -279.11 -237.269 -111.675 -155.101 -55.598 -65.9683 146.934 -35.1936 193.074 PRESSAVG: 597750 -20.7092 -26.3056 86.8843 -26.3056 75.3498 36.7081 86.8843 36.7081 -23.2847 GPRESSAVG: 597750 -22.9441 -38.1627 75.3487 -20.0636 79.3687 34.3177 97.8341 34.127 -28.384 ENERGY: 597750 2937.0320 12472.5967 6526.1001 263.4980 -121017.0607 1594.8870 0.0000 0.0000 31759.6142 -65463.3326 309.2704 -65241.4667 -65242.0970 310.4171 -92.4008 -47.2116 459786.9558 10.4520 9.3469 PRESSURE: 597800 266.157 164.282 -265.047 164.282 387.363 85.9646 -265.047 85.9646 -86.6684 GPRESSURE: 597800 328.079 104.335 -301.095 251.868 348.437 39.6433 -242.919 268.05 -41.0936 PRESSAVG: 597800 -3.55487 -38.5711 -40.5828 -38.5711 -30.2291 19.6325 -40.5828 19.6325 21.8091 GPRESSAVG: 597800 -4.40976 -37.0146 -46.1819 -28.4558 -29.7019 12.6638 -35.708 17.0077 26.2221 ENERGY: 597800 2875.2975 12370.9302 6518.1473 250.4761 -120941.0981 1541.4810 0.0000 0.0000 31889.2325 -65495.5335 310.5326 -65271.2974 -65282.3201 310.1735 188.9505 211.8077 460375.9500 -3.9916 -2.6299 PRESSURE: 597850 427.226 217.862 -16.5695 217.862 137.338 -101.451 -16.5695 -101.451 -42.0475 GPRESSURE: 597850 505.323 167.795 95.9744 52.656 204.724 -38.0351 122.996 37.2718 -103.814 PRESSAVG: 597850 27.0286 -17.236 -80.2354 -17.236 -70.7396 -53.0152 -80.2354 -53.0152 54.3242 GPRESSAVG: 597850 29.9779 -18.1563 -76.4778 -31.4562 -69.4411 -43.3923 -80.7722 -40.3535 52.5908 ENERGY: 597850 2888.1136 12410.1154 6547.1952 252.6502 -120931.4686 1590.8086 0.0000 0.0000 31846.5119 -65396.0735 310.1166 -65175.3430 -65174.5049 310.1745 174.1721 202.0776 459697.5150 3.5377 4.3758 PRESSURE: 597900 -60.57 -178.958 -245.268 -178.958 -84.3763 194.998 -245.268 194.998 397.62 GPRESSURE: 597900 43.3473 -214.788 -156.881 -163.146 -51.9761 96.0343 -342.262 92.5606 313.233 PRESSAVG: 597900 60.2765 -76.5034 124.252 -76.5034 -9.68641 54.0777 124.252 54.0777 -63.1523 GPRESSAVG: 597900 61.4786 -63.1961 128.229 -74.371 -7.02684 61.3035 114.903 35.673 -63.4155 ENERGY: 597900 2883.6641 12323.5252 6579.5100 266.0534 -120859.1006 1385.9072 0.0000 0.0000 31971.5222 -65448.9184 311.3339 -65230.0406 -65221.3431 310.3328 84.2246 101.5348 459151.8010 -4.1874 -2.9879 PRESSURE: 597950 454.108 -11.0952 245.069 -11.0952 -157.793 55.6162 245.069 55.6162 -36.1016 GPRESSURE: 597950 502.243 -114.389 99.6037 -128.192 -185.522 96.5682 212.299 -3.92539 18.79 PRESSAVG: 597950 49.6634 -58.4978 57.4786 -58.4978 31.0929 109.126 57.4786 109.126 72.2158 GPRESSAVG: 597950 43.8762 -76.724 60.0482 -56.8833 36.5891 107.476 54.5417 110.551 71.2741 ENERGY: 597950 2880.4380 12409.2686 6599.9532 249.7844 -120927.4802 1515.8477 0.0000 0.0000 31993.6804 -65278.5077 311.5497 -65059.5262 -65050.8880 311.1246 86.7377 111.8371 460285.5426 50.9907 50.5798 PRESSURE: 598000 -346.036 17.1791 10.2867 17.1791 120.515 1.40727 10.2867 1.40727 -249.453 GPRESSURE: 598000 -316.802 -55.5276 67.3487 39.9502 143.482 127.156 62.2131 -87.665 -197.01 PRESSAVG: 598000 -36.3418 -43.4596 136.596 -43.4596 70.2655 -36.114 136.596 -36.114 10.5729 GPRESSAVG: 598000 -32.7328 -39.1194 136.55 -36.035 66.3959 -42.0563 140.281 -30.9658 10.4102 TIMING: 598000 CPU: 2709.15, 0.0285437/step Wall: 2709.15, 0.0285437/step, 1.22104 hours remaining, 81614 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: 598000 2890.4813 12396.0030 6536.5870 243.5954 -120647.3247 1296.7391 0.0000 0.0000 32048.4123 -65235.5066 312.0826 -65012.2999 -65016.1924 310.8939 -158.3245 -123.4431 460382.4741 14.8322 14.6911 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 598000 WRITING COORDINATES TO DCD FILE AT STEP 598000 WRITING COORDINATES TO RESTART FILE AT STEP 598000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 598000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 598050 -226.049 -11.9109 -78.5236 -11.9109 246.664 110.019 -78.5236 110.019 -249.886 GPRESSURE: 598050 -236.797 -118.987 -44.1575 17.6074 292.589 104.416 -48.114 116.654 -219.581 PRESSAVG: 598050 -80.4107 -18.6963 72.8339 -18.6963 28.5544 -9.68965 72.8339 -9.68965 12.6164 GPRESSAVG: 598050 -75.7975 -19.9193 66.4862 -12.7889 31.3629 -13.1984 69.7893 -7.30822 8.36424 ENERGY: 598050 2938.0754 12420.2651 6482.6160 265.5441 -120755.2713 1426.6315 0.0000 0.0000 31990.9440 -65231.1952 311.5230 -65006.5136 -65016.2913 310.8534 -76.4238 -54.5959 459922.0503 -13.0800 -12.0234 PRESSURE: 598100 -86.2623 107.286 395.833 107.286 31.9866 -38.4506 395.833 -38.4506 -47.9404 GPRESSURE: 598100 -111.77 139.023 449.224 150.691 112.109 5.08255 227.355 -25.1039 -60.6763 PRESSAVG: 598100 42.2171 43.3596 47.7021 43.3596 -2.5412 -78.1663 47.7021 -78.1663 -48.0712 GPRESSAVG: 598100 41.292 40.5537 52.0034 37.3365 -4.50125 -67.3653 37.5458 -87.4135 -44.8069 ENERGY: 598100 2928.0435 12354.2344 6542.1237 244.7375 -120810.1563 1517.7745 0.0000 0.0000 31961.5068 -65261.7359 311.2364 -65036.4331 -65047.9568 311.5591 -34.0720 -20.1123 459746.0565 -2.7985 -2.6720 PRESSURE: 598150 24.8503 -289.968 403.644 -289.968 211.119 107.214 403.644 107.214 -211.276 GPRESSURE: 598150 23.8265 -262.639 362.303 -119.763 277.918 220.506 395.146 -13.6067 -234.56 PRESSAVG: 598150 90.0076 40.9104 74.9862 40.9104 62.6409 80.6539 74.9862 80.6539 -28.3468 GPRESSAVG: 598150 88.1213 47.2718 62.7834 52.1847 57.8543 77.2655 78.628 72.0355 -25.7036 ENERGY: 598150 2919.9549 12474.3341 6520.1894 260.4352 -120786.8104 1371.1474 0.0000 0.0000 32026.1000 -65214.6495 311.8654 -65000.3405 -64969.6139 311.1758 8.2311 22.3949 460241.1934 41.4339 40.0907 PRESSURE: 598200 -66.7281 -302.684 -18.3974 -302.684 -350.533 -218.535 -18.3974 -218.535 -581.526 GPRESSURE: 598200 -47.4242 -195.142 34.6318 -413.212 -281.693 -78.803 56.3485 -209.193 -557.489 PRESSAVG: 598200 -30.2529 -36.1618 19.0452 -36.1618 7.78591 86.6215 19.0452 86.6215 -81.7457 GPRESSAVG: 598200 -37.7678 -34.5123 18.5509 -41.524 14.0981 92.5483 23.0683 88.8957 -83.7243 ENERGY: 598200 2879.2348 12357.1905 6494.8851 276.6797 -120571.4058 1376.1341 0.0000 0.0000 31903.4156 -65283.8660 310.6707 -65059.9008 -65065.1055 310.5006 -332.9288 -295.5353 461175.9657 -34.7376 -35.7980 PRESSURE: 598250 -50.4813 175.157 157.54 175.157 45.7179 295.939 157.54 295.939 283.14 GPRESSURE: 598250 196.532 247.578 78.319 68.6411 -24.492 153.446 95.1396 195.325 141.765 PRESSAVG: 598250 27.0957 -43.7303 -43.9404 -43.7303 -21.3096 51.6149 -43.9404 51.6149 45.145 GPRESSAVG: 598250 36.9762 -47.1196 -50.0582 -40.0951 -30.523 59.3615 -42.3769 52.8194 40.6138 ENERGY: 598250 2936.4810 12356.8904 6562.3285 262.5731 -120770.3973 1492.8298 0.0000 0.0000 31883.2238 -65276.0705 310.4741 -65051.5076 -65058.0294 310.9918 92.7924 104.6017 460265.0397 16.9770 15.6890 PRESSURE: 598300 -250.889 51.6187 227.511 51.6187 -438.846 20.8634 227.511 20.8634 -476.557 GPRESSURE: 598300 -277.618 54.6698 212.964 47.3679 -347.178 145.256 228.373 -268.924 -433.026 PRESSAVG: 598300 -48.436 17.9549 34.4402 17.9549 -27.0954 -55.8207 34.4402 -55.8207 -44.9951 GPRESSAVG: 598300 -52.6251 16.0859 38.8537 11.8599 -22.9666 -71.4095 32.2758 -55.6073 -42.2285 ENERGY: 598300 2868.9952 12462.0336 6472.6351 250.8790 -120621.5910 1208.0985 0.0000 0.0000 32166.4346 -65192.5151 313.2319 -64967.6208 -64972.9172 311.1269 -388.7638 -352.6070 460451.1184 -40.1755 -39.2734 PRESSURE: 598350 164.618 -66.6099 -149.543 -66.6099 76.2095 194.524 -149.543 194.524 -51.7348 GPRESSURE: 598350 168.337 -88.5576 -136.957 -190.092 111.248 286.152 -39.7101 153.351 -5.63484 PRESSAVG: 598350 46.9392 -13.3982 9.60849 -13.3982 48.8312 21.7168 9.60849 21.7168 96.0226 GPRESSAVG: 598350 44.8144 -8.04518 20.7346 -12.5094 55.1268 28.6609 11.0238 28.3071 94.929 ENERGY: 598350 2895.3548 12464.7657 6557.7736 275.7029 -120824.5440 1552.1317 0.0000 0.0000 31861.7036 -65217.1116 310.2645 -64993.3331 -64993.8928 311.5852 63.0311 91.3169 459457.8067 63.9310 64.9567 LDB: TIME 2726.7 LOAD: AVG 2.56587 MAX 2.72094 PROXIES: TOTAL 426 MAXPE 7 MAXPATCH 8 None 0.653681 LDB: TIME 2726.7 LOAD: AVG 2.56587 MAX 2.61588 PROXIES: TOTAL 446 MAXPE 9 MAXPATCH 9 Refine 0.653681 PRESSURE: 598400 -19.2603 -126.42 27.099 -126.42 -214.703 -216.264 27.099 -216.264 189.594 GPRESSURE: 598400 -23.636 -35.6618 25.1871 -197.179 -96.7183 -256.583 48.2937 -128.712 186.729 PRESSAVG: 598400 55.2058 -121.591 -101.176 -121.591 -31.8401 28.6945 -101.176 28.6945 -88.5759 GPRESSAVG: 598400 61.1539 -129.418 -102.778 -120.457 -39.6553 32.6614 -108.428 15.1962 -87.4639 ENERGY: 598400 2947.6665 12436.2122 6506.4290 264.4675 -120520.4992 1094.9472 0.0000 0.0000 31966.2486 -65304.5281 311.2825 -65081.0332 -65085.1593 310.8120 -14.7895 22.1250 460523.4570 -21.7367 -21.9884 PRESSURE: 598450 -450.065 75.3155 176.736 75.3155 363.821 107.61 176.736 107.61 265.325 GPRESSURE: 598450 -459.666 235.984 130.185 196.208 438.055 156.571 53.2968 -10.1166 286.33 PRESSAVG: 598450 -98.8791 -70.8102 -53.0869 -70.8102 -59.7907 -84.6579 -53.0869 -84.6579 52.4895 GPRESSAVG: 598450 -98.9773 -62.351 -47.7278 -77.8709 -59.1107 -95.6988 -60.4176 -75.6112 53.5371 ENERGY: 598450 2983.1258 12428.8606 6507.7623 268.2469 -121281.6165 1601.8496 0.0000 0.0000 32061.0362 -65430.7353 312.2056 -65209.9693 -65202.6435 311.0687 59.6934 88.2398 459363.5299 -35.3935 -34.8503 PRESSURE: 598500 -311.617 -108.842 -359.864 -108.842 -39.1681 29.3947 -359.864 29.3947 -234.821 GPRESSURE: 598500 -316.02 -183.374 -275.661 -204.034 19.832 49.2226 -264.107 169.473 -194.319 PRESSAVG: 598500 -87.0666 -149.976 0.0337327 -149.976 -49.6172 85.9824 0.0337327 85.9824 -35.0111 GPRESSAVG: 598500 -88.1929 -149.717 -3.83824 -147.105 -45.0498 85.9314 -2.34879 86.8038 -34.5003 TIMING: 598500 CPU: 2723.39, 0.0284728/step Wall: 2723.39, 0.0284728/step, 1.21405 hours remaining, 81485 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: 598500 2849.2198 12470.3253 6471.8266 270.6759 -120643.1998 1292.2887 0.0000 0.0000 31812.9161 -65475.9475 309.7894 -65256.9436 -65244.2640 309.7496 -195.2023 -163.5025 459973.4650 -57.2316 -55.9143 PRESSURE: 598550 -35.3595 -49.0211 -220.802 -49.0211 18.0474 -82.7485 -220.802 -82.7485 -167.833 GPRESSURE: 598550 -28.349 -55.2495 -286.439 -183.929 12.4774 -160.869 -146.44 19.8759 -84.4123 PRESSAVG: 598550 -115.529 -18.2637 -41.1939 -18.2637 56.6218 -39.125 -41.1939 -39.125 28.9582 GPRESSAVG: 598550 -107.74 -17.8299 -42.2604 -24.2 50.555 -37.0755 -34.7862 -45.8927 31.6623 ENERGY: 598550 2953.9787 12386.5383 6478.8381 243.4021 -120591.1235 1213.7174 0.0000 0.0000 31926.5561 -65388.0928 310.8960 -65163.8341 -65172.4333 311.1383 -61.7152 -33.4280 459887.9986 -9.9831 -8.5077 PRESSURE: 598600 243.134 -139.158 -106.608 -139.158 -144.264 -232.546 -106.608 -232.546 619.607 GPRESSURE: 598600 230.064 -42.8475 -160.913 -315.058 38.2091 -194.496 -72.0271 -336.748 529.087 PRESSAVG: 598600 31.1744 -108.189 30.0155 -108.189 64.6735 96.8699 30.0155 96.8699 56.7721 GPRESSAVG: 598600 31.8518 -98.9834 26.4215 -105.048 66.9853 104.373 24.1627 101.661 57.2972 ENERGY: 598600 2996.8130 12510.9099 6459.4542 261.3458 -121048.5923 1562.2060 0.0000 0.0000 31928.0412 -65329.8221 310.9105 -65108.0380 -65109.0528 311.2261 239.4922 265.7869 458724.0976 50.8733 52.0448 PRESSURE: 598650 -661.605 -46.5526 -268.608 -46.5526 -62.7215 143.119 -268.608 143.119 -12.8714 GPRESSURE: 598650 -594.619 -13.728 -245.687 27.7289 -76.6542 120.298 -324.624 191.822 39.9816 PRESSAVG: 598650 -65.0136 -87.1615 -133.42 -87.1615 -47.0192 51.2391 -133.42 51.2391 -38.2758 GPRESSAVG: 598650 -70.1446 -85.5262 -127.322 -85.1263 -47.3438 50.6859 -140.737 54.3161 -33.9122 ENERGY: 598650 2943.7029 12363.2715 6596.0486 276.1890 -120708.3019 1339.9126 0.0000 0.0000 31901.5515 -65287.6257 310.6525 -65063.8259 -65071.6878 310.5964 -245.7325 -210.4305 459829.0412 -50.1029 -50.4669 PRESSURE: 598700 -180.092 125.082 27.981 125.082 130.685 -154.873 27.981 -154.873 308.232 GPRESSURE: 598700 -145.452 128.873 94.2318 120.315 159.071 -219.393 119.456 -20.1905 243.211 PRESSAVG: 598700 6.48271 -58.7728 -11.9361 -58.7728 40.4929 68.5881 -11.9361 68.5881 17.3674 GPRESSAVG: 598700 13.5418 -66.125 -4.93911 -67.2149 32.8452 58.9549 1.15306 69.3941 15.0649 ENERGY: 598700 2915.2993 12535.4379 6570.6471 280.3384 -120899.4702 1387.7579 0.0000 0.0000 31855.4734 -65354.5161 310.2038 -65130.0417 -65138.3135 310.3586 86.2751 85.6099 459985.1122 21.4477 20.4840 PRESSURE: 598750 605.847 -103.791 252.948 -103.791 216.846 -84.9835 252.948 -84.9835 329.934 GPRESSURE: 598750 597.738 -2.63054 161.553 -72.5745 337.626 -32.3594 151.169 -92.2323 373.169 PRESSAVG: 598750 -11.756 -14.7739 11.1812 -14.7739 -45.0047 -2.59759 11.1812 -2.59759 64.9525 GPRESSAVG: 598750 -15.0766 -18.8131 9.49041 -8.13784 -41.9077 3.44453 10.9018 5.2923 60.3391 ENERGY: 598750 2872.7042 12488.1768 6513.1661 263.9470 -121175.9013 1581.4322 0.0000 0.0000 31928.8331 -65527.6418 310.9182 -65305.2451 -65306.0301 310.4580 384.2087 436.1776 458323.0960 2.7306 1.1183 PRESSURE: 598800 171.926 -53.2802 -9.46415 -53.2802 -196.124 -2.68631 -9.46415 -2.68631 -891.521 GPRESSURE: 598800 178.1 -89.1001 -175.053 -29.9508 -292.877 -20.8294 22.0155 41.0713 -734.633 PRESSAVG: 598800 56.2955 16.3045 -8.27791 16.3045 126.686 -8.77013 -8.27791 -8.77013 -23.1575 GPRESSAVG: 598800 53.945 23.725 -31.9896 11.7686 131.056 -10.3426 -7.66194 -18.2447 -15.598 ENERGY: 598800 2960.3217 12590.1021 6568.8287 261.7109 -120853.2746 1381.9615 0.0000 0.0000 31703.5279 -65386.8218 308.7242 -65164.3774 -65169.8397 311.1213 -305.2395 -283.1366 459573.9118 53.2747 56.4676 PRESSURE: 598850 78.7772 28.9374 -32.9075 28.9374 -256.89 229.455 -32.9075 229.455 -53.9223 GPRESSURE: 598850 81.9019 9.54808 39.3091 93.4758 -197.711 190.178 -77.662 165.491 -16.2865 PRESSAVG: 598850 -20.2425 -111.302 -38.038 -111.302 -66.1959 29.8442 -38.038 29.8442 -26.9261 GPRESSAVG: 598850 -20.5602 -102.901 -19.5916 -108.651 -70.6384 25.6877 -51.386 34.1029 -28.093 ENERGY: 598850 2907.1120 12381.2783 6555.5398 274.7746 -120724.6832 1134.5781 0.0000 0.0000 32051.4604 -65419.9401 312.1123 -65200.9551 -65194.0427 310.9900 -77.3449 -44.0319 459524.4928 -37.7882 -39.7639 PRESSURE: 598900 -327.828 174.278 43.7028 174.278 14.3766 121.931 43.7028 121.931 -173.924 GPRESSURE: 598900 -368.831 184.756 33.4011 409.218 46.8974 354.305 26.4776 58.2749 -25.0624 PRESSAVG: 598900 -31.7026 -55.1245 7.49009 -55.1245 -31.3332 100.345 7.49009 100.345 81.4011 GPRESSAVG: 598900 -36.5718 -51.1191 2.80816 -56.6748 -30.7206 107.356 16.7776 102.585 78.8805 ENERGY: 598900 2979.0033 12567.2342 6541.0772 284.0028 -121060.3195 1429.8079 0.0000 0.0000 31905.9520 -65353.2421 310.6954 -65127.7411 -65143.2242 310.8103 -162.4584 -115.6653 459875.1677 6.1218 3.8627 PRESSURE: 598950 332.22 -142.311 58.0096 -142.311 -456.688 176.17 58.0096 176.17 222.492 GPRESSURE: 598950 234.512 -288.527 106.138 -89.2069 -331.854 103.944 -10.5667 176.555 316.13 PRESSAVG: 598950 25.5313 -80.028 16.7406 -80.028 99.1966 16.8134 16.7406 16.8134 -9.6607 GPRESSAVG: 598950 16.6224 -79.7439 7.73858 -79.338 96.3244 10.2309 16.6321 11.071 -6.83293 ENERGY: 598950 2935.7012 12479.0859 6582.5362 246.7064 -121166.6525 1581.6959 0.0000 0.0000 31929.1683 -65411.7586 310.9215 -65188.3353 -65193.1473 310.6539 32.6745 72.9290 458996.8271 38.3557 35.3713 WRITING COORDINATES TO DCD FILE AT STEP 599000 WRITING COORDINATES TO RESTART FILE AT STEP 599000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 599000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 599000 -415.665 192.933 -205.173 192.933 -218.32 126.839 -205.173 126.839 -430.16 GPRESSURE: 599000 -290.961 201.084 -42.9469 185.612 -220.444 133.896 -114.046 266.887 -501.256 PRESSAVG: 599000 62.2635 88.0046 11.2597 88.0046 -1.24831 40.0925 11.2597 40.0925 -23.9214 GPRESSAVG: 599000 66.009 75.9856 8.13761 97.5128 2.52096 46.7833 8.97497 42.9275 -34.8011 TIMING: 599000 CPU: 2737.52, 0.0282556/step Wall: 2737.52, 0.0282555/step, 1.20086 hours remaining, 81608 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: 599000 2923.5773 12418.3794 6554.1153 256.8262 -120745.1795 1393.7440 0.0000 0.0000 31642.0831 -65556.4540 308.1259 -65334.5621 -65332.7242 309.6782 -354.7149 -337.5536 460802.6813 12.3646 11.2430 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 599000 PRESSURE: 599050 -8.76998 30.5661 28.6849 30.5661 -228.596 -113.499 28.6849 -113.499 -172.207 GPRESSURE: 599050 63.808 -76.889 -19.906 -53.9725 -239.313 -196.736 233.228 20.2995 -158.319 PRESSAVG: 599050 26.0387 -38.1046 -5.94744 -38.1046 -23.0922 -47.6751 -5.94744 -47.6751 -91.2314 GPRESSAVG: 599050 23.9351 -29.773 0.794845 -37.778 -21.3055 -43.7183 -3.52611 -40.0908 -89.4804 ENERGY: 599050 2901.3367 12545.4139 6575.0140 248.9473 -120874.5553 1312.2188 0.0000 0.0000 31649.0397 -65642.5850 308.1936 -65418.6029 -65427.6916 309.2390 -136.5243 -111.2748 460242.9677 -29.4283 -28.9503 PRESSURE: 599100 -71.3855 -55.1237 233.251 -55.1237 190.782 -65.5155 233.251 -65.5155 254.236 GPRESSURE: 599100 -92.4146 -88.0838 98.932 -20.6721 228.79 58.6708 356.207 72.4109 297.414 PRESSAVG: 599100 -152.434 -82.9324 -59.1673 -82.9324 -41.262 56.5891 -59.1673 56.5891 4.5182 GPRESSAVG: 599100 -149.658 -90.6632 -75.3782 -76.2767 -41.3099 55.9248 -50.9145 55.1344 10.0612 ENERGY: 599100 2852.8685 12553.7422 6588.2996 272.7454 -120751.9546 1231.2482 0.0000 0.0000 31644.6093 -65608.4414 308.1505 -65383.2365 -65394.8009 310.0203 124.5440 144.5962 459512.9028 -63.0592 -60.3021 PRESSURE: 599150 325.977 -536.042 275.102 -536.042 141.726 244.738 275.102 244.738 503.746 GPRESSURE: 599150 335.138 -512.121 195.348 -512.353 179.087 118.833 256.394 207.505 525.756 PRESSAVG: 599150 -21.3435 -174.422 69.4922 -174.422 12.8632 64.7669 69.4922 64.7669 72.7268 GPRESSAVG: 599150 -23.9731 -181.64 76.9665 -185.519 10.944 58.0482 60.1953 65.0682 73.6418 ENERGY: 599150 2871.0499 12368.4450 6564.5014 261.0028 -120934.9202 1763.6693 0.0000 0.0000 31613.1377 -65493.1141 307.8440 -65273.3318 -65265.7145 309.5205 323.8162 346.6602 459437.5955 21.4155 20.2043 PRESSURE: 599200 -291.124 -112.907 -271.956 -112.907 274.288 -132.984 -271.956 -132.984 174.501 GPRESSURE: 599200 -293.28 -172.3 -334.338 -45.3237 327.168 -149.061 -118.224 -83.8203 251.282 PRESSAVG: 599200 42.0403 -50.7124 -15.7322 -50.7124 51.5974 44.5457 -15.7322 44.5457 55.5956 GPRESSAVG: 599200 48.0464 -33.1463 -11.3012 -57.6716 49.7698 37.3986 -21.6795 48.8528 47.425 ENERGY: 599200 2873.5687 12511.5706 6534.3774 259.6068 -121029.0579 1557.4868 0.0000 0.0000 31738.4721 -65553.9756 309.0645 -65330.4128 -65338.6179 308.7386 52.5552 95.0566 459281.9719 49.7444 48.4137 PRESSURE: 599250 139.094 200.884 128.041 200.884 -320.48 -8.56765 128.041 -8.56765 247.602 GPRESSURE: 599250 142.254 102.541 120.643 110.36 -385.143 162.416 23.3408 -80.0446 306.332 PRESSAVG: 599250 -159.676 -72.2974 84.1523 -72.2974 -72.7708 -117.015 84.1523 -117.015 -63.5756 GPRESSAVG: 599250 -163.053 -80.3509 71.0837 -66.0802 -67.2018 -108.186 91.4892 -119.286 -64.4106 ENERGY: 599250 2894.4458 12451.3378 6596.9097 268.9763 -120994.9274 1394.5040 0.0000 0.0000 31890.0092 -65498.7445 310.5401 -65278.2797 -65274.2992 309.8536 22.0719 21.1477 459829.1307 -98.6743 -98.2216 PRESSURE: 599300 507.559 -25.7619 -146.182 -25.7619 -163.825 7.26731 -146.182 7.26731 74.2772 GPRESSURE: 599300 506.867 -14.4297 -153.134 -149.26 -110.808 -71.5749 -67.7073 86.2849 91.4562 PRESSAVG: 599300 29.3137 -99.0181 -109.37 -99.0181 54.7375 -4.38592 -109.37 -4.38592 43.1081 GPRESSAVG: 599300 26.8259 -107.661 -103.254 -84.0084 52.0694 -10.7016 -122.425 -3.82568 49.6909 ENERGY: 599300 2873.1390 12654.8660 6577.8696 274.1426 -120996.5580 1435.4177 0.0000 0.0000 31709.7881 -65471.3350 308.7852 -65247.2074 -65259.2206 310.3771 139.3370 162.5052 459405.1203 42.3864 42.8621 PRESSURE: 599350 264.499 -474.397 166.641 -474.397 50.9309 -24.3145 166.641 -24.3145 -246.131 GPRESSURE: 599350 247.924 -387.741 246.364 -490.989 90.3731 121.466 7.72954 76.1859 -196.895 PRESSAVG: 599350 -26.619 -106.242 74.0755 -106.242 22.6371 88.8663 74.0755 88.8663 -132.601 GPRESSAVG: 599350 -22.3181 -95.2814 67.6181 -119.899 27.7269 85.576 66.9125 77.9386 -146.443 ENERGY: 599350 2859.7654 12480.0379 6545.5047 267.4778 -120876.7200 1430.4340 0.0000 0.0000 31780.9045 -65512.5957 309.4777 -65286.9126 -65301.3697 310.0440 23.0998 47.1340 459344.5048 -45.5275 -47.0114 PRESSURE: 599400 14.1842 125.299 -51.208 125.299 377.634 -48.7535 -51.208 -48.7535 92.7418 GPRESSURE: 599400 70.2394 118.92 -27.5989 32.1207 365.014 39.502 12.555 -31.1683 84.988 PRESSAVG: 599400 42.9483 -94.0318 30.2312 -94.0318 27.0923 58.5612 30.2312 58.5612 -10.5276 GPRESSAVG: 599400 40.7469 -90.8572 24.346 -95.075 27.3995 66.7541 40.5897 65.5799 -7.48952 ENERGY: 599400 2869.6248 12400.3033 6553.3489 278.5391 -121012.6120 1530.8668 0.0000 0.0000 31781.7270 -65598.2019 309.4857 -65375.6868 -65380.2097 309.4707 161.5199 173.4137 458262.1174 19.8377 20.2190 PRESSURE: 599450 -69.4391 -142.07 -18.1226 -142.07 220.091 87.8911 -18.1226 87.8911 -92.4139 GPRESSURE: 599450 62.3204 -73.1542 -123.279 -187.17 183.016 45.1024 -13.9934 122.09 -65.892 PRESSAVG: 599450 7.79713 -45.1738 60.4466 -45.1738 -12.2702 -40.0331 60.4466 -40.0331 -9.70626 GPRESSAVG: 599450 14.0935 -44.311 75.888 -39.1153 -16.6389 -46.9713 55.671 -27.8243 -10.1051 ENERGY: 599450 2849.6590 12344.1753 6548.5487 256.9382 -120987.1083 1410.0496 0.0000 0.0000 32022.4820 -65555.2555 311.8301 -65337.0622 -65323.3325 309.3772 19.4126 59.8148 458813.2700 -4.7265 -4.2168 PRESSURE: 599500 -161.176 -77.9073 14.2165 -77.9073 -721.645 145.081 14.2165 145.081 -288.042 GPRESSURE: 599500 -169.872 76.2851 56.6988 -142.478 -650.271 162.429 84.5901 133.127 -283.664 PRESSAVG: 599500 -8.9317 -43.2686 -44.2759 -43.2686 -81.37 69.1054 -44.2759 69.1054 -85.7247 GPRESSAVG: 599500 -11.7708 -35.114 -57.3478 -38.6703 -84.3226 62.8356 -33.7378 55.9178 -80.8373 TIMING: 599500 CPU: 2751.72, 0.0284142/step Wall: 2751.72, 0.0284142/step, 1.20366 hours remaining, 81484 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: 599500 2887.4261 12318.9363 6601.6649 275.1684 -120758.3048 1346.6291 0.0000 0.0000 32022.8666 -65305.6133 311.8339 -65083.8314 -65088.3984 310.2074 -390.2878 -367.9359 458806.7337 -58.6755 -58.9769 PRESSURE: 599550 -25.8023 -202.589 18.706 -202.589 174.03 -36.9266 18.706 -36.9266 195.389 GPRESSURE: 599550 147.441 -315.331 -30.5917 -127.007 212.602 -148.385 77.9767 29.3315 57.0865 PRESSAVG: 599550 -24.8418 -117.185 82.3785 -117.185 31.3782 36.6771 82.3785 36.6771 57.4556 GPRESSAVG: 599550 -25.9177 -126.235 97.3207 -116.754 34.2807 39.7431 74.2695 31.86 56.5443 ENERGY: 599550 2955.9013 12307.8930 6606.5694 278.5271 -121070.2300 1564.3202 0.0000 0.0000 32063.8756 -65293.1434 312.2332 -65071.7447 -65072.3934 311.2173 114.5388 139.0429 458150.1619 21.3307 21.6358 PRESSURE: 599600 33.9318 -170.178 -321.033 -170.178 155.216 168.04 -321.033 168.04 -137.643 GPRESSURE: 599600 135.259 -99.7621 -220.283 -77.4824 163.089 286.606 -337.557 41.997 -198.982 PRESSAVG: 599600 53.421 46.5984 -62.1627 46.5984 30.139 82.5458 -62.1627 82.5458 -103.414 GPRESSAVG: 599600 58.8801 45.5626 -66.0548 48.863 25.618 87.6366 -63.037 77.7819 -106.176 ENERGY: 599600 2849.1413 12511.0518 6571.3528 266.7372 -120722.0587 1349.0072 0.0000 0.0000 32033.3757 -65141.3927 311.9362 -64916.9223 -64927.5606 310.5986 17.1682 33.1221 459007.6521 -6.6180 -7.2261 PRESSURE: 599650 -109.235 -49.2011 128.807 -49.2011 18.9343 -18.6801 128.807 -18.6801 -229.784 GPRESSURE: 599650 -131.225 -89.5717 153.494 -17.8823 62.9426 -22.5767 272.465 -61.6501 -147.466 PRESSAVG: 599650 13.0123 -20.6754 -107.192 -20.6754 -5.7967 174.661 -107.192 174.661 -41.4439 GPRESSAVG: 599650 5.61675 -18.9198 -101.377 -8.67987 -2.22424 170.127 -105.496 174.014 -34.9001 ENERGY: 599650 2867.3695 12458.4841 6602.4833 256.2937 -120720.2135 1342.9052 0.0000 0.0000 31940.9049 -65251.7728 311.0358 -65031.3763 -65022.5124 310.4380 -106.6951 -71.9160 459802.4714 -11.4094 -10.5025 PRESSURE: 599700 -46.7471 -112.562 102.042 -112.562 -293.621 150.1 102.042 150.1 -390.224 GPRESSURE: 599700 -20.9634 -301.278 211.814 -8.81209 -217.77 12.1007 38.8676 124.401 -438.382 PRESSAVG: 599700 -35.5333 -113.382 47.8079 -113.382 9.73323 26.9613 47.8079 26.9613 -62.5124 GPRESSAVG: 599700 -35.1399 -113.181 46.5073 -128.146 5.12185 38.0564 39.3907 20.8008 -61.3264 ENERGY: 599700 2876.9077 12590.6429 6605.0067 271.3254 -120848.6885 1477.4311 0.0000 0.0000 31786.5419 -65240.8329 309.5326 -65015.5670 -65025.4822 311.5135 -243.5309 -225.7053 459626.4656 -29.4375 -30.4481 PRESSURE: 599750 167.135 -127.4 -119.219 -127.4 155.143 -215.727 -119.219 -215.727 -272.54 GPRESSURE: 599750 101.572 -66.3993 -168.382 -269.967 270.449 -172.395 -125.417 -115.941 -222.58 PRESSAVG: 599750 55.6665 43.2012 -21.4174 43.2012 2.38773 68.5417 -21.4174 68.5417 17.1986 GPRESSAVG: 599750 47.4295 43.3666 -38.1521 38.7225 9.11218 63.6529 -21.7578 78.9845 17.0283 ENERGY: 599750 2854.4336 12640.9327 6573.7974 264.3233 -120802.9777 1325.4064 0.0000 0.0000 31887.0293 -65257.0550 310.5111 -65035.9878 -65029.0422 310.7351 16.5793 49.8136 458762.1827 25.0843 24.5233 PRESSURE: 599800 -87.0294 -78.6048 363.99 -78.6048 -267.362 143.567 363.99 143.567 21.9426 GPRESSURE: 599800 -3.09751 -168.224 370.539 -41.453 -249.893 250.373 441.589 166.377 -32.8442 PRESSAVG: 599800 -48.037 -92.3427 9.18151 -92.3427 82.2896 120.102 9.18151 120.102 -34.3208 GPRESSAVG: 599800 -37.4507 -94.0811 22.8598 -86.9272 78.2565 121.033 -0.650215 116.655 -34.4185 ENERGY: 599800 2923.0276 12416.8246 6623.4281 246.8037 -120759.4175 1295.7010 0.0000 0.0000 31956.2969 -65297.3357 311.1856 -65076.4721 -65070.8933 310.1456 -110.8161 -95.2783 459479.9390 -0.0227 2.1291 PRESSURE: 599850 0.944492 85.6783 -79.091 85.6783 -74.7083 323.343 -79.091 323.343 94.8162 GPRESSURE: 599850 -13.0603 28.4062 -50.2505 35.8231 -21.0323 271.842 -42.1476 326.239 127.76 PRESSAVG: 599850 -0.506038 -74.8265 -48.4373 -74.8265 -43.7418 100.1 -48.4373 100.1 34.5698 GPRESSAVG: 599850 -4.04292 -69.3951 -52.353 -80.3971 -38.4742 100.915 -35.2229 103.269 35.7955 ENERGY: 599850 2825.9005 12536.6177 6588.7956 265.8697 -121091.7631 1585.8722 0.0000 0.0000 31989.4802 -65299.2272 311.5088 -65076.8807 -65077.1240 310.7891 7.0175 31.2224 460157.1444 -3.2260 -2.2405 PRESSURE: 599900 202.086 -194.181 54.9735 -194.181 248.412 -295.765 54.9735 -295.765 94.0996 GPRESSURE: 599900 266.718 -51.0323 -13.84 -340.271 246.109 -254.876 71.4507 -462.673 108.328 PRESSAVG: 599900 -47.42 64.1709 -3.40349 64.1709 52.9968 -69.4133 -3.40349 -69.4133 -74.4352 GPRESSAVG: 599900 -51.0104 47.7422 3.73062 76.3021 47.1211 -70.0426 -0.433472 -65.107 -69.309 ENERGY: 599900 2899.6103 12471.2379 6560.3428 285.4045 -120895.7020 1464.5057 0.0000 0.0000 31896.2407 -65318.3601 310.6008 -65094.0529 -65101.7599 310.7526 181.5325 207.0517 460612.6218 -22.9528 -24.3994 PRESSURE: 599950 -366.105 21.6472 -6.49578 21.6472 -31.628 -128.931 -6.49578 -128.931 147.119 GPRESSURE: 599950 -328.655 100.194 -109.655 6.65281 50.1083 -183.357 -48.3654 -46.6251 77.9927 PRESSAVG: 599950 -57.8381 -9.70487 83.4066 -9.70487 24.9988 -14.4641 83.4066 -14.4641 64.1501 GPRESSAVG: 599950 -60.2599 3.55926 80.5478 -14.1891 28.1745 -14.1076 80.6385 -26.9553 59.1709 ENERGY: 599950 2854.9038 12518.9262 6541.8267 282.8405 -120877.7914 1382.5633 0.0000 0.0000 32118.8612 -65177.8698 312.7687 -64958.2537 -64947.1600 311.6829 -83.5380 -66.8513 460214.8690 10.4369 9.0285 WRITING COORDINATES TO DCD FILE AT STEP 600000 WRITING COORDINATES TO RESTART FILE AT STEP 600000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 600000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 600000 50.5103 -72.0386 -168.77 -72.0386 -426.215 183.117 -168.77 183.117 -212.428 GPRESSURE: 600000 48.9679 138.283 -221.636 -46.7769 -381.914 172.59 -248.611 141.313 -186.43 PRESSAVG: 600000 5.42731 -10.3469 130.821 -10.3469 -27.0053 18.8543 130.821 18.8543 58.2851 GPRESSAVG: 600000 9.01404 -11.9016 126.143 -7.59093 -37.7932 25.595 129.41 5.68896 58.2185 TIMING: 600000 CPU: 2765.88, 0.0283196/step Wall: 2765.88, 0.0283196/step, 1.19572 hours remaining, 81599 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: 600000 2922.9278 12660.1089 6596.9139 268.7753 -120885.1669 1358.5585 0.0000 0.0000 31817.2240 -65260.6585 309.8314 -65036.9980 -65039.3899 310.9610 -196.0441 -173.1255 460520.1358 12.2357 9.8131 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 600000 PRESSURE: 600050 -307.112 227.333 54.0296 227.333 -127.069 -279.591 54.0296 -279.591 203.575 GPRESSURE: 600050 -147.099 59.8834 82.5158 226.643 -78.3232 -207.87 13.1724 -336.473 119.163 PRESSAVG: 600050 92.8633 -41.5304 27.5739 -41.5304 74.4438 51.4288 27.5739 51.4288 -52.3824 GPRESSAVG: 600050 85.8742 -40.3708 21.4205 -45.4271 87.3729 57.514 32.7417 62.0781 -44.2161 ENERGY: 600050 2931.0516 12409.9990 6587.9633 260.5887 -120933.7576 1539.4287 0.0000 0.0000 32035.4828 -65169.2435 311.9567 -64943.8857 -64955.1966 311.0826 -76.8688 -35.4197 459958.4937 38.3082 43.0104 PRESSURE: 600100 78.763 -198.235 -18.1723 -198.235 -17.7096 -259.63 -18.1723 -259.63 276.362 GPRESSURE: 600100 -34.0688 -181.293 -27.8476 -63.1403 65.7008 -321.95 -12.9161 -221.672 306.106 PRESSAVG: 600100 -31.6479 -61.3561 32.8234 -61.3561 -25.9941 -60.7711 32.8234 -60.7711 -19.8429 GPRESSAVG: 600100 -21.6157 -66.1916 36.034 -64.131 -25.9989 -75.5221 40.5999 -51.2185 -30.3413 ENERGY: 600100 2871.3351 12601.2502 6621.4318 251.8523 -120909.8480 1567.0855 0.0000 0.0000 31841.7606 -65155.1325 310.0703 -64935.9368 -64923.3672 310.6734 112.4718 112.5793 460200.3689 -25.8283 -25.9853 PRESSURE: 600150 -153.317 -239.149 -45.9987 -239.149 -425.389 277.109 -45.9987 277.109 -332.908 GPRESSURE: 600150 -157.121 -252.087 -100.624 -170.583 -362.273 295.592 156.699 306.063 -343.241 PRESSAVG: 600150 40.956 -80.1885 -73.9347 -80.1885 73.8681 161.772 -73.9347 161.772 -22.0442 GPRESSAVG: 600150 31.2397 -84.6538 -72.6102 -80.7703 80.9408 176.958 -70.3509 151.98 -12.2578 ENERGY: 600150 2991.7585 12402.6834 6601.3649 270.2666 -120605.3926 1306.6717 0.0000 0.0000 31973.0036 -65059.6438 311.3483 -64836.1663 -64840.3758 310.9851 -303.8712 -287.5451 459889.8249 30.9266 33.3076 PRESSURE: 600200 16.1372 -120.901 86.7065 -120.901 -79.2955 -48.5583 86.7065 -48.5583 318.72 GPRESSURE: 600200 152.818 -45.3572 112.289 -90.9437 -31.0738 -27.1123 3.36299 -81.3529 226.333 PRESSAVG: 600200 48.4494 -110.142 28.2813 -110.142 -72.4201 28.8715 28.2813 28.8715 123.532 GPRESSAVG: 600200 51.1218 -99.2147 34.7636 -103.559 -74.0423 15.6293 27.4919 32.8243 119.891 ENERGY: 600200 2840.9699 12554.9862 6618.8413 267.2553 -120765.8083 1319.7484 0.0000 0.0000 31977.3100 -65186.6971 311.3903 -64961.6962 -64970.3057 310.9261 85.1871 116.0256 458946.7077 33.1872 32.3234 PRESSURE: 600250 937.129 -21.5663 -136.136 -21.5663 100.146 -12.8085 -136.136 -12.8085 244.534 GPRESSURE: 600250 861.89 -116.414 -96.5189 -120.906 200.46 -49.3999 -189.851 -18.6807 280.725 PRESSAVG: 600250 69.2591 6.93546 33.5155 6.93546 36.8849 -65.4033 33.5155 -65.4033 -1.59011 GPRESSAVG: 600250 69.3258 -5.66673 34.1011 -4.79874 39.7961 -63.6257 22.6687 -69.1805 -6.01139 ENERGY: 600250 2941.4995 12537.8865 6584.8066 245.4576 -120853.8052 1323.0557 0.0000 0.0000 32000.6273 -65220.4720 311.6173 -65002.4017 -64981.8878 311.3858 427.2696 447.6917 458319.2328 34.8513 34.3702 PRESSURE: 600300 -248.114 52.1979 -25.1794 52.1979 -668.578 430.625 -25.1794 430.625 -307.21 GPRESSURE: 600300 -145.932 34.2241 -47.122 125.31 -710.974 387.184 -69.4236 274.503 -288.414 PRESSAVG: 600300 -19.4898 -73.7132 6.92278 -73.7132 4.65733 161.524 6.92278 161.524 20.514 GPRESSAVG: 600300 -24.3006 -70.4773 -2.69 -64.8186 -3.38842 169.762 2.54751 159.684 27.7851 ENERGY: 600300 2902.4309 12483.6795 6601.4321 253.8715 -120537.6110 1209.4935 0.0000 0.0000 31866.2822 -65220.4213 310.3091 -64998.2817 -64995.0502 311.3617 -407.9673 -381.7736 459763.2035 1.8939 0.0320 PRESSURE: 600350 320.448 114.18 -81.1349 114.18 431.196 196.39 -81.1349 196.39 -44.3373 GPRESSURE: 600350 341.846 88.3107 -183.25 65.2756 444.807 385.506 -29.1843 152.494 29.0955 PRESSAVG: 600350 -16.1133 27.493 -23.2997 27.493 9.97847 -55.3637 -23.2997 -55.3637 5.11642 GPRESSAVG: 600350 -16.4138 24.1301 -20.0983 28.886 9.55066 -61.5969 -23.5735 -54.5717 1.47404 ENERGY: 600350 2917.0874 12431.2696 6596.9511 258.1991 -120957.6336 1629.2287 0.0000 0.0000 31965.1742 -65159.7234 311.2721 -64938.2203 -64936.3670 311.2252 235.7690 271.9160 460412.7815 -0.3395 -1.7964 PRESSURE: 600400 206.259 -90.4456 215.353 -90.4456 254.535 -67.1824 215.353 -67.1824 -549.872 GPRESSURE: 600400 174.576 -207.853 165.524 -26.6813 222.666 4.12317 41.3967 -79.6801 -433.294 PRESSAVG: 600400 149.968 -65.053 -31.1536 -65.053 51.2072 217.322 -31.1536 217.322 -14.976 GPRESSAVG: 600400 144.095 -60.6407 -32.5033 -78.561 53.5917 213.797 -24.5337 218.218 -12.0028 ENERGY: 600400 2851.8392 12662.6421 6597.0768 288.2864 -120576.0822 1356.3114 0.0000 0.0000 31796.6793 -65023.2470 309.6313 -64796.7393 -64812.7773 311.3913 -29.6924 -12.0174 461358.8806 62.0663 61.8946 PRESSURE: 600450 -202.885 -28.0798 43.0043 -28.0798 120.297 481.866 43.0043 481.866 93.0546 GPRESSURE: 600450 -151.408 -115.842 212.603 -108.698 69.138 548.371 15.1843 459.024 180.242 PRESSAVG: 600450 -13.8939 -73.1646 -2.59269 -73.1646 -47.8687 17.9096 -2.59269 17.9096 45.4406 GPRESSAVG: 600450 -10.2003 -85.6618 0.478489 -65.3912 -50.1661 24.5176 -6.77272 19.7196 45.3182 ENERGY: 600450 2973.6307 12451.5232 6546.0853 263.9627 -120766.7173 1500.5730 0.0000 0.0000 31978.7387 -65052.2038 311.4042 -64827.3243 -64836.9428 311.6349 3.4888 32.6572 460251.8166 -5.4406 -5.0161 PRESSURE: 600500 -198.154 -31.2164 130.488 -31.2164 -94.5632 77.0074 130.488 77.0074 394.111 GPRESSURE: 600500 -122.828 98.8631 1.44951 -63.9978 -63.1137 91.0587 211.937 95.3894 376.655 PRESSAVG: 600500 75.061 4.01239 -65.1396 4.01239 63.344 115.472 -65.1396 115.472 60.9736 GPRESSAVG: 600500 69.5272 12.1641 -61.6743 -4.30396 66.5002 93.3967 -51.4518 125.491 60.0657 TIMING: 600500 CPU: 2779.84, 0.0279097/step Wall: 2779.84, 0.0279097/step, 1.17453 hours remaining, 81489 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: 600500 3008.5501 12564.0982 6616.2997 252.8961 -120920.6834 1547.3301 0.0000 0.0000 31962.4918 -64969.0173 311.2460 -64740.6658 -64757.1126 311.7273 33.7978 63.5713 459625.0672 66.4595 65.3644 PRESSURE: 600550 -6.67766 -116.346 -200.72 -116.346 -77.2871 312.521 -200.72 312.521 128.057 GPRESSURE: 600550 54.4788 -80.7999 -302.053 -168.483 -48.2141 222.427 -70.4722 264.143 94.1251 PRESSAVG: 600550 -37.3761 -112.837 -40.17 -112.837 -14.1924 236.034 -40.17 236.034 -1.64517 GPRESSAVG: 600550 -27.7093 -114.035 -40.0816 -113.642 -19.8641 243.849 -44.482 232.245 -4.94771 ENERGY: 600550 2871.8422 12640.2362 6591.7884 265.2141 -120676.7991 1313.9518 0.0000 0.0000 31964.7652 -65029.0013 311.2681 -64805.9230 -64804.4280 312.1189 14.6976 33.4633 459240.2782 -17.7379 -17.5070 PRESSURE: 600600 491.897 5.40856 172.563 5.40856 55.1734 166.872 172.563 166.872 -2.88897 GPRESSURE: 600600 432.079 -89.8085 185.922 71.9211 96.1725 131.868 161.325 183.248 120.451 PRESSAVG: 600600 18.3129 29.7237 -79.0717 29.7237 -49.3271 143.058 -79.0717 143.058 0.130588 GPRESSAVG: 600600 16.2667 28.9934 -79.2292 26.872 -47.6941 142.565 -81.536 126.935 0.848174 ENERGY: 600600 2883.8528 12444.2097 6542.7174 264.1889 -120759.1886 1475.0676 0.0000 0.0000 32111.4709 -65037.6814 312.6967 -64819.5892 -64799.7785 312.0405 181.3939 216.2341 459205.3573 -10.2945 -10.1931 PRESSURE: 600650 -449.044 -109.026 60.1504 -109.026 -249.516 -52.8825 60.1504 -52.8825 -225.122 GPRESSURE: 600650 -354.073 -85.984 22.6628 -28.101 -156.434 -1.62311 85.584 -61.2945 -310.701 PRESSAVG: 600650 -74.3332 -52.5044 -59.6021 -52.5044 -41.0821 121.723 -59.6021 121.723 -57.3515 GPRESSAVG: 600650 -73.6089 -59.3986 -64.3285 -55.9279 -38.1032 115.619 -61.0459 136.022 -61.3311 ENERGY: 600650 2862.7772 12524.6255 6580.2737 280.5420 -120569.2640 1172.3305 0.0000 0.0000 32109.0361 -65039.6790 312.6730 -64819.8036 -64806.7193 312.6094 -307.8941 -273.7361 460456.3128 -57.5889 -57.6811 PRESSURE: 600700 355.882 392.406 -419.078 392.406 112.468 13.0165 -419.078 13.0165 184.76 GPRESSURE: 600700 464.39 206.762 -358.129 443.304 49.9993 42.3219 -345.624 -22.3371 219.247 PRESSAVG: 600700 -61.0514 -3.59736 -168.226 -3.59736 76.9827 32.3012 -168.226 32.3012 148.455 GPRESSAVG: 600700 -59.7608 -5.63973 -161.643 2.02739 67.8699 30.6509 -166.651 28.4019 151.258 ENERGY: 600700 2899.3513 12603.5644 6590.6647 289.8455 -120885.4152 1454.9294 0.0000 0.0000 32019.0663 -65027.9937 311.7969 -64801.1524 -64814.7674 311.4249 217.7031 244.5455 460238.6060 54.7954 53.1225 PRESSURE: 600750 190.817 -75.4732 90.2869 -75.4732 189.235 -62.4501 90.2869 -62.4501 803.965 GPRESSURE: 600750 240.618 -119.994 179.508 -198.316 278.275 -71.4884 150.839 -68.1667 686.622 PRESSAVG: 600750 107.409 -160.436 -2.88279 -160.436 -19.2547 14.2994 -2.88279 14.2994 114.958 GPRESSAVG: 600750 110.398 -151.408 1.30273 -166.317 -16.1092 18.1968 1.75614 0.286101 104.43 ENERGY: 600750 2873.5778 12578.2252 6557.5785 253.6624 -121145.1838 1712.6822 0.0000 0.0000 32090.4425 -65079.0151 312.4919 -64852.6436 -64860.6132 312.3957 394.6723 401.8382 459304.3453 67.7044 66.2398 PRESSURE: 600800 -353.85 -50.2496 132.248 -50.2496 138.198 85.7795 132.248 85.7795 39.6678 GPRESSURE: 600800 -330.23 -98.3001 134.828 72.0876 236.092 32.1261 7.98291 133.653 44.2434 PRESSAVG: 600800 -11.311 -18.209 0.913634 -18.209 -25.0794 39.3126 0.913634 39.3126 -76.4351 GPRESSAVG: 600800 -12.358 -22.2904 1.54994 -18.9827 -17.9959 34.2974 -2.18987 59.2593 -75.2224 ENERGY: 600800 2914.0058 12467.9725 6528.0155 283.8778 -120730.2564 1331.1191 0.0000 0.0000 32074.6061 -65130.6596 312.3377 -64914.5320 -64885.5885 311.3725 -58.6614 -16.6316 460940.6689 -37.6085 -35.1921 PRESSURE: 600850 9.81792 -402.553 38.8207 -402.553 495.871 89.71 38.8207 89.71 51.1676 GPRESSURE: 600850 20.0467 -294.768 -37.1706 -404.578 428.887 136.519 -87.4854 76.2565 233.051 PRESSAVG: 600850 -30.1794 -125.994 13.6396 -125.994 -17.9866 -8.20138 13.6396 -8.20138 -1.28622 GPRESSAVG: 600850 -34.311 -138.86 11.7129 -121.684 -25.1606 -9.77307 6.66265 -19.0345 8.14483 ENERGY: 600850 2862.4874 12603.5756 6539.5620 264.5011 -120861.4841 1438.9844 0.0000 0.0000 31889.3439 -65263.0296 310.5337 -65038.7345 -65043.7655 311.3694 185.6188 227.3280 459762.9746 -16.4841 -17.1089 PRESSURE: 600900 -140.083 -98.4787 -5.73051 -98.4787 16.2877 272.516 -5.73051 272.516 20.3947 GPRESSURE: 600900 -149.017 -13.3439 41.2971 -111.786 135.81 283.148 -32.1105 273.479 -44.9445 PRESSAVG: 600900 66.514 -54.4911 10.7583 -54.4911 -153.305 90.3286 10.7583 90.3286 -13.0943 GPRESSAVG: 600900 77.1947 -46.0196 23.3161 -49.1262 -164.591 94.3246 16.8769 77.0986 -12.7409 ENERGY: 600900 2848.0329 12521.8209 6600.4569 251.2328 -120667.4498 1289.1827 0.0000 0.0000 31918.2535 -65238.4702 310.8152 -65014.2380 -65020.3910 311.3789 -34.4669 -19.3838 459427.5364 -33.2950 -33.3790 PRESSURE: 600950 -201.989 -15.7756 218.234 -15.7756 273.972 244.709 218.234 244.709 507.801 GPRESSURE: 600950 -94.1004 -100.947 185.536 -26.2524 381.568 321.481 189.407 290.629 398.935 PRESSAVG: 600950 7.92414 -24.1268 179.29 -24.1268 76.1773 134.414 179.29 134.414 77.3235 GPRESSAVG: 600950 3.56671 -21.3667 169.763 -33.9395 87.2573 134.236 174.683 141.179 72.5846 ENERGY: 600950 2883.0934 12362.4792 6548.3738 265.4612 -120733.9356 1492.6659 0.0000 0.0000 31930.1151 -65251.7470 310.9307 -65028.4521 -65029.0932 309.8151 193.2614 228.8011 459468.3748 53.8083 54.4695 WRITING COORDINATES TO DCD FILE AT STEP 601000 WRITING COORDINATES TO RESTART FILE AT STEP 601000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 601000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 601000 -524.739 281.301 -20.9645 281.301 180.021 -9.06034 -20.9645 -9.06034 -7.79743 GPRESSURE: 601000 -486.317 151.892 -91.1865 180.525 161.991 27.1064 178.853 -43.1906 49.702 PRESSAVG: 601000 -28.5897 31.0145 -103.288 31.0145 26.3023 110.849 -103.288 110.849 47.2657 GPRESSAVG: 601000 -27.3897 25.5586 -107.607 31.1378 26.3948 104.888 -82.3405 114.566 41.173 TIMING: 601000 CPU: 2793.76, 0.0278508/step Wall: 2793.76, 0.0278508/step, 1.16819 hours remaining, 81600 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: 601000 2846.9696 12465.5984 6465.4451 259.2721 -120596.3322 1257.2962 0.0000 0.0000 31926.7113 -65375.0395 310.8975 -65152.7814 -65152.0920 310.2542 -117.5050 -91.5416 459658.9916 14.9928 13.3927 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 601000 PRESSURE: 601050 -81.2317 128.672 -311.801 128.672 -660.441 161.67 -311.801 161.67 -25.6343 GPRESSURE: 601050 -194.75 106.477 -358.401 166.203 -621.856 126.091 -268.838 226.037 106.095 PRESSAVG: 601050 28.5934 43.9434 17.3045 43.9434 54.6277 213.755 17.3045 213.755 -43.1302 GPRESSAVG: 601050 19.1765 50.9672 14.2819 29.0056 50.5073 217.557 17.4993 215.825 -36.0851 ENERGY: 601050 2856.8422 12642.6644 6558.6125 257.6379 -120842.1312 1432.1787 0.0000 0.0000 31853.4200 -65240.7754 310.1838 -65015.2341 -65029.1060 309.9122 -255.7691 -236.8368 459478.9049 13.3636 11.1996 PRESSURE: 601100 342.611 -161.782 -29.3338 -161.782 -0.915374 -237.504 -29.3338 -237.504 644.192 GPRESSURE: 601100 365.664 -242.228 -16.0714 -106.67 78.8087 -162.394 -25.0091 -204.365 620.437 PRESSAVG: 601100 -1.09697 -81.9324 22.7587 -81.9324 -58.0996 117.306 22.7587 117.306 5.47459 GPRESSAVG: 601100 3.47688 -83.8922 23.8148 -72.7541 -63.7177 117.352 11.8191 112.969 7.67871 ENERGY: 601100 2944.0777 12597.3442 6509.3811 248.6192 -120947.4725 1470.8189 0.0000 0.0000 32003.4944 -65173.7369 311.6452 -64948.4038 -64959.6388 311.1665 328.6294 354.9700 458160.9858 -17.9073 -17.5207 PRESSURE: 601150 -162.329 73.02 -18.7112 73.02 -185.776 170.146 -18.7112 170.146 -252.278 GPRESSURE: 601150 -158.793 101.532 36.6954 -70.4163 -256.44 96.3195 -31.8728 256.363 -151.228 PRESSAVG: 601150 54.1168 -57.9893 -34.9669 -57.9893 12.6195 52.5594 -34.9669 52.5594 -62.4931 GPRESSAVG: 601150 49.9756 -59.9402 -36.0192 -65.7641 22.5257 40.4847 -47.6127 47.3418 -58.4679 ENERGY: 601150 2876.0625 12402.0923 6590.0330 268.5992 -120748.3657 1403.5141 0.0000 0.0000 31959.0442 -65249.0203 311.2124 -65024.5475 -65032.6294 310.1249 -200.1275 -188.8206 459604.7411 1.4144 4.6778 PRESSURE: 601200 -107.276 -334.155 -305.301 -334.155 490.842 200.739 -305.301 200.739 311.626 GPRESSURE: 601200 -60.2298 -308.954 -399.221 -206.072 459.05 280.572 -339.689 302.213 344.598 PRESSAVG: 601200 -33.9167 5.83555 11.669 5.83555 -154.57 -2.25168 11.669 -2.25168 60.3116 GPRESSAVG: 601200 -28.7174 0.146229 3.95462 3.3329 -158.722 1.36955 17.1061 4.69535 61.6642 ENERGY: 601200 2889.2928 12383.6507 6521.2528 259.5342 -120548.6790 1318.9458 0.0000 0.0000 31879.8906 -65296.1121 310.4416 -65074.2554 -65073.6381 310.3289 231.7305 247.8062 459325.3105 -42.7249 -41.9252 PRESSURE: 601250 404.259 34.0283 61.7659 34.0283 -29.1618 347.263 61.7659 347.263 -442.513 GPRESSURE: 601250 245.437 -15.3516 75.5392 144.351 79.8073 294.244 -8.65285 356.846 -351.875 PRESSAVG: 601250 -36.1759 -99.6427 -115.816 -99.6427 60.0936 72.4133 -115.816 72.4133 87.432 GPRESSAVG: 601250 -42.986 -91.7368 -106.863 -101.415 62.5322 74.2687 -115.108 75.4453 98.814 ENERGY: 601250 2868.8707 12410.4324 6529.7700 272.0513 -120710.7894 1330.1382 0.0000 0.0000 31952.2969 -65347.2299 311.1467 -65128.4298 -65117.2058 310.2310 -22.4722 -8.8771 458196.8090 37.1166 39.4534 PRESSURE: 601300 128.019 94.9462 254.62 94.9462 128.114 77.0474 254.62 77.0474 89.7059 GPRESSURE: 601300 237.984 11.7961 281.947 -156.965 88.4935 135.939 178.444 46.9822 152.04 PRESSAVG: 601300 48.3868 61.8425 15.5238 61.8425 -26.7853 55.9688 15.5238 55.9688 29.4032 GPRESSAVG: 601300 55.2214 51.6228 17.208 65.6676 -22.0174 55.2727 15.2269 51.7574 21.6307 ENERGY: 601300 2906.3873 12482.1640 6556.9226 246.1764 -120874.2745 1616.8816 0.0000 0.0000 31773.8402 -65291.9023 309.4089 -65068.2111 -65077.6447 310.8013 115.2794 159.5058 458027.8924 17.0016 18.2782 PRESSURE: 601350 -135.776 -0.945767 261.352 -0.945767 49.7625 134.244 261.352 134.244 65.6288 GPRESSURE: 601350 -94.6742 42.1235 292.091 -46.4285 58.7364 63.5996 15.9442 236.098 62.3948 PRESSAVG: 601350 -103.202 1.11735 17.4395 1.11735 12.4314 59.6597 17.4395 59.6597 -27.673 GPRESSAVG: 601350 -98.3008 5.48497 7.16059 -2.9796 15.6863 67.4543 25.4671 55.2396 -28.501 ENERGY: 601350 2903.0276 12460.1358 6611.3705 244.1863 -120630.6822 1208.6587 0.0000 0.0000 31818.8054 -65384.4978 309.8468 -65163.6658 -65160.3550 310.1519 -6.7949 8.8190 459836.7007 -39.4811 -37.0385 PRESSURE: 601400 -416.4 -199.601 37.325 -199.601 205.65 249.421 37.325 249.421 -564.574 GPRESSURE: 601400 -470.574 -268.417 -100.831 -151.671 202.114 119.151 -101.542 190.234 -444.301 PRESSAVG: 601400 10.373 -35.7018 -91.3058 -35.7018 -37.9446 104.937 -91.3058 104.937 62.1611 GPRESSAVG: 601400 17.2798 -28.8733 -90.4668 -30.7799 -43.6799 104.281 -103.241 112.781 61.903 ENERGY: 601400 2926.4799 12496.2089 6564.0616 259.5260 -120873.2061 1436.3207 0.0000 0.0000 31743.7418 -65446.8671 309.1158 -65223.1520 -65230.2196 310.1255 -258.4413 -237.5871 459395.8850 11.5298 11.8343 PRESSURE: 601450 -20.7175 46.3302 114.192 46.3302 -377.348 -118.29 114.192 -118.29 180.888 GPRESSURE: 601450 -26.8095 -93.1421 152.119 -41.8854 -238.257 15.7437 213.42 -175.297 57.2346 PRESSAVG: 601450 -25.4138 32.2733 -146.952 32.2733 42.315 93.6504 -146.952 93.6504 42.6995 GPRESSAVG: 601450 -34.8021 17.83 -137.955 22.4593 44.5042 91.9333 -141.91 88.1635 47.2793 ENERGY: 601450 2828.2159 12497.5961 6570.5280 253.3201 -120896.2525 1291.8403 0.0000 0.0000 32055.6053 -65399.1468 312.1527 -65178.9495 -65176.3500 309.8352 -72.3925 -69.2772 459051.6315 19.8669 18.9938 PRESSURE: 601500 51.9276 -21.8804 118.644 -21.8804 -384.472 105.779 118.644 105.779 138.404 GPRESSURE: 601500 88.731 35.9299 72.8727 12.9027 -379.698 15.7225 281.539 249.385 129.627 PRESSAVG: 601500 99.4 -1.30415 -6.7559 -1.30415 -120.028 97.4818 -6.7559 97.4818 -126.791 GPRESSAVG: 601500 97.2765 10.356 -0.083157 1.73287 -114.139 95.7786 8.93108 115.267 -137.952 TIMING: 601500 CPU: 2807.72, 0.0279055/step Wall: 2807.72, 0.0279055/step, 1.1666 hours remaining, 81478 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: 601500 2846.3207 12456.9830 6566.1168 262.9863 -120917.9467 1360.2522 0.0000 0.0000 32045.5808 -65379.7068 312.0551 -65157.0239 -65159.4477 310.7730 -64.7133 -53.7800 459989.8715 -49.1397 -51.6049 PRESSURE: 601550 -86.256 162.047 328.837 162.047 32.3936 276.549 328.837 276.549 -134.457 GPRESSURE: 601550 49.3479 96.7758 235.614 76.9888 -17.0061 304.658 232.744 258.499 -115.247 PRESSAVG: 601550 0.810668 68.7152 27.7999 68.7152 -54.0035 13.629 27.7999 13.629 -48.5394 GPRESSAVG: 601550 5.92564 67.2227 22.6077 69.9466 -58.442 22.534 23.5021 -3.0874 -39.4677 ENERGY: 601550 2932.9785 12430.4680 6494.9705 263.0880 -120738.2416 1352.4986 0.0000 0.0000 31799.2558 -65464.9822 309.6564 -65241.1270 -65244.9620 310.4628 -62.7733 -27.6351 459434.2239 -33.9107 -30.6614 PRESSURE: 601600 142.044 -286.975 40.0753 -286.975 399.534 216.621 40.0753 216.621 64.6652 GPRESSURE: 601600 163.369 -175.102 78.0866 -196.314 377.464 301.938 80.5043 188.368 166.023 PRESSAVG: 601600 -75.6154 2.9013 80.2703 2.9013 6.64461 33.4711 80.2703 33.4711 -14.537 GPRESSAVG: 601600 -71.6524 8.48751 72.0483 0.40027 0.655916 21.8491 69.1557 36.8113 -9.01124 ENERGY: 601600 2923.2500 12339.0949 6573.2688 268.5382 -121267.9834 1555.4461 0.0000 0.0000 32023.6995 -65584.6859 311.8420 -65364.4748 -65356.6559 310.2904 202.0813 235.6189 458045.4805 -27.8359 -26.6692 PRESSURE: 601650 -285.536 248.225 -158.709 248.225 -75.3284 205.777 -158.709 205.777 -672.135 GPRESSURE: 601650 -305.26 108.324 -170.644 257.722 -19.2693 133.347 -97.008 206.048 -658.896 PRESSAVG: 601650 -45.7004 -19.1755 -41.4536 -19.1755 -1.72638 118.274 -41.4536 118.274 -16.4286 GPRESSAVG: 601650 -51.5719 1.89338 -43.5085 -11.2706 9.11304 112.887 -31.2572 123.521 -23.7386 ENERGY: 601650 2896.4349 12509.6428 6529.3434 261.9986 -120731.6404 1210.8834 0.0000 0.0000 31888.7461 -65434.5911 310.5278 -65216.5119 -65202.6705 310.6195 -344.3330 -327.8083 459946.1538 -21.2851 -22.0658 PRESSURE: 601700 156.97 -98.1538 -317.561 -98.1538 -195.257 222.449 -317.561 222.449 -34.6137 GPRESSURE: 601700 258.511 -77.4558 -291.165 -59.3877 -161.537 103.774 -209.519 179.559 -81.6464 PRESSAVG: 601700 -115.509 -7.34988 66.5738 -7.34988 -121.512 52.3745 66.5738 52.3745 83.7509 GPRESSAVG: 601700 -108.445 -20.2357 68.1399 -11.7778 -127.631 59.5902 64.3649 40.5134 76.1391 ENERGY: 601700 2822.2370 12527.7628 6528.2076 263.2774 -120710.4522 1327.2255 0.0000 0.0000 32012.3404 -65229.4013 311.7314 -65007.9828 -65007.0995 310.7061 -24.3004 5.1093 460506.2657 -51.0901 -53.3122 PRESSURE: 601750 269.197 -39.086 108.559 -39.086 26.258 76.0564 108.559 76.0564 308.386 GPRESSURE: 601750 229.048 -163.972 148.772 -148.591 233.461 24.4071 -62.3113 43.3993 262.508 PRESSAVG: 601750 59.7116 70.7131 -55.3569 70.7131 -29.7441 -33.7425 -55.3569 -33.7425 -42.8059 GPRESSAVG: 601750 55.2416 68.8413 -51.2857 64.1742 -31.8289 -32.5114 -53.4351 -25.0999 -37.5297 ENERGY: 601750 2891.0918 12505.0712 6498.2062 280.3420 -120862.7878 1420.1482 0.0000 0.0000 31968.3560 -65299.5723 311.3031 -65077.4691 -65075.3604 310.2741 201.2804 241.6724 460974.5999 -4.2795 -4.7057 PRESSURE: 601800 -280.843 -78.1571 -328.521 -78.1571 271.046 -318.827 -328.521 -318.827 -175.628 GPRESSURE: 601800 -167.656 -143.638 -97.5476 -9.78468 249.766 -335.67 -194.553 -451.613 -216.023 PRESSAVG: 601800 -18.7361 -193.736 144.467 -193.736 22.4712 -85.5862 144.467 -85.5862 -50.1739 GPRESSAVG: 601800 -23.3672 -196.729 151.852 -186.336 24.4606 -93.6323 143.312 -82.451 -49.9453 ENERGY: 601800 2920.7121 12650.9791 6562.1278 274.5474 -120970.8143 1512.9315 0.0000 0.0000 31789.4012 -65260.1153 309.5604 -65035.7188 -65043.4260 311.1795 -61.8080 -44.6377 460141.1477 -15.4796 -16.2840 PRESSURE: 601850 -100.031 -150.18 -39.4607 -150.18 -107.09 -267.503 -39.4607 -267.503 -679.78 GPRESSURE: 601850 -60.2467 -220.53 -91.1981 -26.6544 -146.317 -272.618 105.595 -314.318 -667.247 PRESSAVG: 601850 -49.0142 -53.4723 62.0876 -53.4723 64.5106 -34.2376 62.0876 -34.2376 23.0415 GPRESSAVG: 601850 -42.2878 -51.5516 52.4136 -47.2723 52.9571 -27.0421 68.1694 -56.7752 18.311 ENERGY: 601850 2920.3766 12592.0871 6603.1218 264.8091 -120775.5083 1295.7779 0.0000 0.0000 31890.0078 -65209.3280 310.5401 -64986.5073 -64984.9873 310.8304 -295.6338 -291.2702 460768.5633 12.8460 9.6601 PRESSURE: 601900 150.213 -190.954 202.871 -190.954 44.1552 -238.512 202.871 -238.512 -378.585 GPRESSURE: 601900 142.456 -132.78 93.9228 -237.07 94.614 22.5301 45.9175 -314.695 -288.992 PRESSAVG: 601900 25.1269 -77.8504 -48.6672 -77.8504 44.3335 -43.5216 -48.6672 -43.5216 -39.4856 GPRESSAVG: 601900 20.4213 -74.4842 -53.2863 -80.2037 47.4728 -45.7664 -51.9505 -19.1208 -39.3358 ENERGY: 601900 2898.9057 12437.9677 6570.9051 272.6729 -120725.6144 1406.9487 0.0000 0.0000 31893.1631 -65245.0511 310.5708 -65023.3329 -65017.7412 311.4344 -61.4053 -17.3073 460842.7767 9.9916 9.5194 PRESSURE: 601950 -116.177 -242.864 184.82 -242.864 -8.53826 24.4753 184.82 24.4753 12.5395 GPRESSURE: 601950 -67.0873 -18.4209 73.3943 -448.711 10.7199 -64.9079 68.6057 9.59612 23.2951 PRESSAVG: 601950 46.1421 9.33924 7.6113 9.33924 -23.3679 33.502 7.6113 33.502 -28.9994 GPRESSAVG: 601950 44.285 1.83737 16.3653 9.39061 -22.701 33.5229 -6.10709 14.0223 -27.2175 ENERGY: 601950 2872.6566 12437.7118 6553.4635 272.4053 -120765.3790 1477.1644 0.0000 0.0000 31793.7360 -65358.2415 309.6026 -65137.5446 -65128.7223 310.1363 -37.3919 -11.0241 459915.9354 -2.0751 -1.8778 WRITING COORDINATES TO DCD FILE AT STEP 602000 WRITING COORDINATES TO RESTART FILE AT STEP 602000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 602000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 602000 5.98816 -32.1983 -274.276 -32.1983 285.681 164.993 -274.276 164.993 217.022 GPRESSURE: 602000 67.1911 -6.41521 -289.087 -50.0138 309.277 143.261 -259.752 256.779 219.172 PRESSAVG: 602000 52.7269 -9.9876 -62.7349 -9.9876 71.2835 -19.2725 -62.7349 -19.2725 30.0187 GPRESSAVG: 602000 59.4316 -7.59696 -67.0047 -3.57768 71.1781 -15.2054 -63.2893 -14.7779 27.4435 TIMING: 602000 CPU: 2821.6, 0.0277758/step Wall: 2821.6, 0.0277758/step, 1.15733 hours remaining, 81606 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: 602000 2921.4445 12473.2520 6547.9356 265.4224 -120974.2572 1414.4468 0.0000 0.0000 31839.3689 -65512.3870 310.0470 -65288.3572 -65295.3620 309.8180 169.5635 198.5464 459300.4029 51.3431 52.6844 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 602000 PRESSURE: 602050 26.3163 270.433 -152.386 270.433 -154.715 -133.828 -152.386 -133.828 -273.026 GPRESSURE: 602050 95.4925 167.885 -165.515 170.552 -160.823 -115.126 -171.331 -144.031 -327.429 PRESSAVG: 602050 27.5216 80.7829 57.7266 80.7829 101 -7.66141 57.7266 -7.66141 46.5122 GPRESSAVG: 602050 27.9153 71.759 60.2328 77.1141 94.0908 -12.7865 57.2497 -6.15792 53.8587 ENERGY: 602050 2941.3796 12385.4354 6530.5003 268.7325 -120844.3600 1290.8754 0.0000 0.0000 31881.5838 -65545.8530 310.4581 -65322.2294 -65330.7874 309.7437 -133.8081 -130.9200 459513.7794 58.3447 58.6216 PRESSURE: 602100 -96.2206 -42.909 254.97 -42.909 -122.575 53.298 254.97 53.298 278.907 GPRESSURE: 602100 -34.0986 -40.0028 114.478 67.6211 -80.9859 47.1915 313.272 21.6051 268.035 PRESSAVG: 602100 50.6341 -44.3593 34.0001 -44.3593 -131.718 -24.6492 34.0001 -24.6492 -63.9757 GPRESSAVG: 602100 48.6817 -46.1012 39.677 -42.2154 -128.95 -33.3658 35.5077 -26.9348 -64.3542 ENERGY: 602100 2917.1785 12512.0637 6508.8975 261.0545 -120676.9393 1304.6369 0.0000 0.0000 31763.9896 -65409.1187 309.3130 -65186.2681 -65191.6439 309.8163 20.0371 50.9834 459752.3989 -48.3531 -48.2074 PRESSURE: 602150 318.42 10.8953 65.8926 10.8953 -99.7939 -11.9 65.8926 -11.9 546.777 GPRESSURE: 602150 262.747 -144.941 186.384 -34.7419 12.8537 69.73 130.331 101.968 565.135 PRESSAVG: 602150 21.6675 126.19 33.2883 126.19 34.5278 29.5589 33.2883 29.5589 8.0137 GPRESSAVG: 602150 28.2092 130.706 36.863 127.622 30.8809 36.8642 30.0975 30.7777 12.8964 ENERGY: 602150 2854.1318 12500.7815 6526.9918 284.8233 -120455.5875 1274.7140 0.0000 0.0000 31672.7109 -65341.4341 308.4241 -65119.4170 -65120.4666 309.9421 255.1344 280.2453 460089.7229 21.4030 23.9955 PRESSURE: 602200 291.477 165.986 59.2499 165.986 670.97 -202.218 59.2499 -202.218 3.98587 GPRESSURE: 602200 272.619 209.925 -24.819 -156.521 730.727 -256.789 -125.902 -191.409 26.0139 PRESSAVG: 602200 126.667 68.2281 72.9727 68.2281 -59.5825 63.6342 72.9727 63.6342 71.7946 GPRESSAVG: 602200 120.437 63.6294 58.4758 59.8607 -50.2465 55.208 86.1418 79.1478 70.3318 ENERGY: 602200 2901.5185 12423.7411 6522.5810 267.7891 -121056.3677 1631.0174 0.0000 0.0000 32080.8389 -65228.8815 312.3984 -65008.3607 -65003.6755 310.6911 322.1444 343.1199 459509.0643 46.2932 46.8408 PRESSURE: 602250 -365.764 -121.874 -251.877 -121.874 45.3446 175.921 -251.877 175.921 309.901 GPRESSURE: 602250 -341.605 -57.2029 -352.657 -90.1528 156.214 228.108 -153.296 170.508 269.648 PRESSAVG: 602250 -33.3564 -25.2124 -176.564 -25.2124 -32.5798 29.132 -176.564 29.132 8.99501 GPRESSAVG: 602250 -29.2039 -24.7004 -176.769 -7.48293 -38.2356 29.1352 -182.46 27.2144 9.52519 ENERGY: 602250 2889.0040 12375.5565 6570.9856 265.3731 -120874.4297 1507.4974 0.0000 0.0000 32096.6482 -65169.3650 312.5524 -64948.3558 -64945.6084 311.4302 -3.5060 28.0860 459948.6988 -18.9804 -19.3048 PRESSURE: 602300 12.8154 285.986 138.486 285.986 -807.952 63.8481 138.486 63.8481 -304.134 GPRESSURE: 602300 -31.043 120.768 -15.2102 45.3282 -756.068 87.1386 123.911 37.9079 -200.671 PRESSAVG: 602300 86.2851 -40.2144 100.415 -40.2144 -1.04428 58.1818 100.415 58.1818 -26.4552 GPRESSAVG: 602300 84.6527 -45.1865 97.9642 -42.642 -2.9725 52.2315 103.283 60.0195 -23.5214 ENERGY: 602300 2936.2019 12648.0372 6566.8636 264.3728 -120697.0764 1239.2070 0.0000 0.0000 32019.8564 -65022.5374 311.8046 -64798.1431 -64805.3842 311.7263 -366.4235 -329.2605 460630.2197 19.5952 19.3863 PRESSURE: 602350 167.856 -34.3473 -57.7599 -34.3473 761.548 3.25434 -57.7599 3.25434 271.325 GPRESSURE: 602350 209.099 -31.7911 -121.422 -47.2161 654.363 168.805 -37.2195 -115.775 362.748 PRESSAVG: 602350 18.8113 31.0141 95.1497 31.0141 38.4328 54.5283 95.1497 54.5283 -57.297 GPRESSAVG: 602350 21.8931 27.2223 88.4137 29.4673 30.6046 61.5939 92.1355 53.5958 -58.5513 ENERGY: 602350 2903.1633 12485.7113 6604.3794 257.8127 -120644.2452 1291.4706 0.0000 0.0000 32146.0126 -64955.6954 313.0331 -64733.6884 -64732.1119 312.2503 400.2431 408.7366 458924.0134 -0.0176 -2.0179 LDB: TIME 2839.04 LOAD: AVG 2.56888 MAX 2.70228 PROXIES: TOTAL 426 MAXPE 7 MAXPATCH 8 None 0.655154 LDB: TIME 2839.05 LOAD: AVG 2.56888 MAX 2.61945 PROXIES: TOTAL 446 MAXPE 9 MAXPATCH 9 Refine 0.655154 PRESSURE: 602400 -396.403 60.2701 -115.365 60.2701 90.5076 141.31 -115.365 141.31 237.49 GPRESSURE: 602400 -286.919 -94.1652 -80.4195 122.506 159.841 93.2641 -8.09545 100.107 133.874 PRESSAVG: 602400 29.15 48.3792 3.26838 48.3792 52.8605 8.05374 3.26838 8.05374 7.15136 GPRESSAVG: 602400 26.0362 61.2528 11.9544 58.0449 63.5882 18.5899 -12.5373 0.847767 -0.604141 ENERGY: 602400 2844.7135 12565.7087 6578.4886 263.3059 -120592.4343 1336.2919 0.0000 0.0000 32030.8412 -64973.0845 311.9115 -64749.0261 -64758.5540 311.2512 -22.8016 2.2654 460232.3103 29.7206 29.6734 PRESSURE: 602450 46.5308 265.979 193.282 265.979 12.6083 216.746 193.282 216.746 -589.15 GPRESSURE: 602450 -59.4225 212.865 354.504 174.789 94.8298 105.792 27.0316 171.167 -466.248 PRESSAVG: 602450 -4.69255 20.4382 84.8303 20.4382 -25.0759 -68.1077 84.8303 -68.1077 -103.534 GPRESSAVG: 602450 0.222392 22.6229 85.4901 7.75137 -18.3372 -81.1321 93.3422 -57.7587 -104.054 ENERGY: 602450 2889.8839 12577.4603 6591.0736 264.0641 -120308.1139 1157.1705 0.0000 0.0000 32017.5666 -64810.8950 311.7823 -64589.7950 -64588.0611 312.1764 -176.6702 -143.6137 460688.7319 -44.4342 -40.7229 PRESSURE: 602500 -234.593 207.558 -138.419 207.558 226.993 -15.1865 -138.419 -15.1865 135.449 GPRESSURE: 602500 -157.891 369.604 -180.452 206.038 200.105 36.3809 -28.9236 -48.1664 182.645 PRESSAVG: 602500 -19.1598 -134.52 22.9698 -134.52 28.606 29.415 22.9698 29.415 -12.248 GPRESSAVG: 602500 -21.9025 -127.277 25.9732 -138.075 22.6593 30.3973 16.8457 18.6564 -3.36006 TIMING: 602500 CPU: 2835.72, 0.0282275/step Wall: 2835.72, 0.0282275/step, 1.17223 hours remaining, 81511 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: 602500 2888.9801 12564.3719 6616.6280 273.7194 -120494.3624 1399.3807 0.0000 0.0000 31938.2555 -64813.0269 311.0100 -64589.1640 -64596.6472 311.5896 42.6164 74.9533 459516.4552 -0.9339 -0.8678 PRESSURE: 602550 81.4768 159.946 -263.885 159.946 -140.247 192.652 -263.885 192.652 408.214 GPRESSURE: 602550 120.822 173.696 -293.724 189.489 -71.3335 212.463 -228.834 89.1141 333.122 PRESSAVG: 602550 -9.96584 90.3057 22.807 90.3057 -35.2074 -16.0766 22.807 -16.0766 -6.2524 GPRESSAVG: 602550 1.8492 94.6845 19.1146 99.6663 -38.2036 -7.30671 26.9984 -7.78362 -11.3512 ENERGY: 602550 2857.0923 12609.0049 6562.3545 272.2857 -120858.1521 1564.4612 0.0000 0.0000 32174.7062 -64818.2473 313.3125 -64597.7343 -64592.6821 312.6901 116.4810 127.5367 459975.0747 -17.1419 -15.9019 PRESSURE: 602600 -16.2599 -142.85 -89.5789 -142.85 -317.839 179.05 -89.5789 179.05 -295.254 GPRESSURE: 602600 20.2208 -107.887 -123.327 -188.311 -324.472 145.199 48.8718 125.614 -246.689 PRESSAVG: 602600 -8.76049 -58.5195 -99.4629 -58.5195 -24.7177 68.1723 -99.4629 68.1723 -39.4921 GPRESSAVG: 602600 -16.616 -68.5568 -98.1306 -53.6033 -15.5429 67.25 -104.5 58.8129 -37.8516 ENERGY: 602600 3019.7080 12387.3971 6557.3707 254.6831 -120515.1324 1257.5412 0.0000 0.0000 32081.3747 -64957.0576 312.4036 -64731.5282 -64741.7565 312.8036 -209.7843 -183.6468 461513.2256 -24.3234 -23.3368 PRESSURE: 602650 -325.592 43.8894 -111.277 43.8894 -233.651 103.092 -111.277 103.092 77.5074 GPRESSURE: 602650 -219.741 14.1395 -64.8062 151.415 -314.171 249.595 -81.2618 312.645 108.348 PRESSAVG: 602650 -16.8273 -93.61 34.7339 -93.61 -137.197 60.0544 34.7339 60.0544 -17.0226 GPRESSAVG: 602650 -20.537 -90.8179 32.8759 -97.1332 -139.529 64.1199 41.7931 71.8063 -8.0383 ENERGY: 602650 2934.4681 12585.3679 6524.4988 263.8279 -120719.5729 1406.3491 0.0000 0.0000 32036.0432 -64969.0179 311.9622 -64747.7603 -64742.6409 312.5560 -160.5785 -141.8547 460725.3929 -57.0158 -56.0347 PRESSURE: 602700 -11.5995 -238.514 142.299 -238.514 124.68 -65.9845 142.299 -65.9845 448.115 GPRESSURE: 602700 27.1118 -262.797 21.4492 -168.512 259.876 17.472 258.296 -100.102 344.206 PRESSAVG: 602700 24.4426 -47.8424 -31.9173 -47.8424 -12.143 -13.9053 -31.9173 -13.9053 -102.175 GPRESSAVG: 602700 25.2493 -53.1957 -37.9002 -47.9272 -4.61977 -12.1437 -32.5503 -28.7759 -110.483 ENERGY: 602700 2902.1113 12602.1512 6567.1271 277.2203 -120737.9964 1549.9239 0.0000 0.0000 31845.1528 -64994.3098 310.1033 -64770.8309 -64773.8710 311.7856 187.0652 210.3980 460807.3292 -29.9586 -29.9512 PRESSURE: 602750 -24.2813 40.2479 39.2151 40.2479 319.018 -215.619 39.2151 -215.619 -396.192 GPRESSURE: 602750 -0.396867 153.196 125.892 102.238 335.938 -227.181 -176.579 -314.033 -360.406 PRESSAVG: 602750 -55.256 44.6004 -64.3501 44.6004 11.7489 23.3618 -64.3501 23.3618 175.385 GPRESSAVG: 602750 -53.1086 44.3791 -48.3373 39.9159 5.83873 14.3747 -80.6403 23.7071 180.693 ENERGY: 602750 2967.9911 12451.2574 6617.8679 247.8357 -120734.1881 1452.0193 0.0000 0.0000 32000.8699 -64996.3467 311.6197 -64767.9457 -64790.5710 311.0193 -33.8185 -8.2882 460522.3382 43.9593 44.4744 PRESSURE: 602800 -238.241 -96.4905 -60.889 -96.4905 81.7284 -96.4041 -60.889 -96.4041 -156.274 GPRESSURE: 602800 -232.161 -65.6323 -45.0319 -66.035 182.699 31.1719 -165.254 -113.967 -187.265 PRESSAVG: 602800 30.0625 -64.833 -47.2122 -64.833 -18.4934 -19.1759 -47.2122 -19.1759 45.23 GPRESSAVG: 602800 26.4682 -69.4406 -57.5176 -57.1092 -18.5753 -25.4667 -39.8331 -18.3653 41.2805 ENERGY: 602800 2946.0966 12527.2635 6518.2707 259.8478 -120733.1224 1425.4869 0.0000 0.0000 32087.7071 -64968.4497 312.4653 -64745.0474 -64750.4094 312.1355 -104.2622 -78.9090 459605.0906 18.9330 16.3911 PRESSURE: 602850 -13.0638 -141.315 -205.457 -141.315 167.766 -359.852 -205.457 -359.852 -53.6834 GPRESSURE: 602850 145.03 -126.239 -113.982 -115.372 122.835 -124.479 -288.632 -412.175 -13.3592 PRESSAVG: 602850 -23.7758 89.758 -104.135 89.758 -57.2588 -60.8752 -104.135 -60.8752 -3.97613 GPRESSAVG: 602850 -22.4686 91.5189 -105.253 100.166 -57.7572 -39.5315 -111.497 -67.9106 -5.61581 ENERGY: 602850 2922.0366 12412.4729 6576.8729 254.2925 -120638.1942 1451.2696 0.0000 0.0000 31952.9966 -65068.2531 311.1535 -64844.3502 -64848.9719 311.3408 33.6730 84.8352 459992.8769 -28.3369 -28.6139 PRESSURE: 602900 24.7606 120.349 -160.672 120.349 -202.007 165.799 -160.672 165.799 -76.2 GPRESSURE: 602900 65.4964 212.319 -112.9 -123.629 -228.188 187.283 -133.48 107.679 -99.6922 PRESSAVG: 602900 58.006 44.8047 6.448 44.8047 64.254 -49.1306 6.448 -49.1306 -14.7069 GPRESSAVG: 602900 57.8574 52.0509 -2.88128 30.1425 63.432 -63.0859 11.3043 -36.5164 -19.2324 ENERGY: 602900 2907.9525 12633.4298 6611.9904 282.6651 -120662.0399 1320.5816 0.0000 0.0000 31694.9806 -65210.4399 308.6410 -64987.4599 -64991.0621 311.5958 -84.4822 -87.4612 460787.2381 35.8510 34.0190 PRESSURE: 602950 -1079.86 -69.506 -97.3757 -69.506 -96.7155 -2.82542 -97.3757 -2.82542 -341.427 GPRESSURE: 602950 -1064.49 13.4149 -115.333 -0.227102 -154.918 -6.54846 -134.571 112.525 -264.259 PRESSAVG: 602950 -66.4951 23.7445 -50.2061 23.7445 21.7836 9.24705 -50.2061 9.24705 -49.1702 GPRESSAVG: 602950 -67.9677 12.8663 -52.7434 39.3836 17.9342 16.7177 -58.364 1.24159 -41.0896 ENERGY: 602950 2889.8063 12463.4190 6560.0772 274.1513 -120809.4820 1374.4252 0.0000 0.0000 32066.1958 -65181.4072 312.2558 -64958.9870 -64961.3851 310.9770 -505.9995 -494.5557 461182.2771 -31.2939 -30.3743 WRITING COORDINATES TO DCD FILE AT STEP 603000 WRITING COORDINATES TO RESTART FILE AT STEP 603000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 603000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 603000 -444.052 -67.1508 -16.287 -67.1508 -203.363 -424.133 -16.287 -424.133 9.62382 GPRESSURE: 603000 -506.75 -102.6 152.032 -105.153 -91.8389 -382.207 -44.1037 -207.331 23.7243 PRESSAVG: 603000 -91.3346 -120.66 17.255 -120.66 -37.7816 -32.4107 17.255 -32.4107 55.8747 GPRESSAVG: 603000 -91.7759 -109.833 22.5218 -130.296 -34.7674 -41.3831 24.3404 -32.1076 50.2724 TIMING: 603000 CPU: 2849.7, 0.0279651/step Wall: 2849.7, 0.0279651/step, 1.15745 hours remaining, 81652 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: 603000 2836.1282 12457.2675 6590.5737 272.7504 -120809.8992 1486.8489 0.0000 0.0000 31923.8530 -65242.4775 310.8697 -65021.8831 -65016.6864 311.4692 -212.5970 -191.6214 461710.2163 -24.4138 -25.4236 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 603000 PRESSURE: 603050 -314.291 -130.105 198.561 -130.105 8.79808 215.56 198.561 215.56 72.9926 GPRESSURE: 603050 -246.19 -121.072 220.055 4.55617 -46.2731 286.46 328.488 203.376 149.543 PRESSAVG: 603050 -64.923 -51.9215 -63.3171 -51.9215 -4.60374 -20.3764 -63.3171 -20.3764 -100.542 GPRESSAVG: 603050 -64.1839 -60.1902 -51.9977 -53.0096 -10.1858 -24.3848 -66.2916 -14.1834 -101.784 ENERGY: 603050 2921.9915 12516.9381 6525.8315 260.0734 -120812.1838 1487.6771 0.0000 0.0000 31860.5787 -65239.0936 310.2535 -65015.4693 -65023.0550 310.7746 -77.5000 -47.6398 461076.3857 -56.6897 -58.7179 PRESSURE: 603100 -47.5941 24.6143 136.666 24.6143 206.949 -211.219 136.666 -211.219 657.271 GPRESSURE: 603100 70.8548 55.3344 358.08 122.582 150.648 -123.194 171.379 -296.666 663.685 PRESSAVG: 603100 0.776193 -66.1495 71.09 -66.1495 67.8148 -31.2746 71.09 -31.2746 76.4344 GPRESSAVG: 603100 -0.258284 -59.8696 77.7959 -64.1922 65.2439 -29.2056 75.458 -20.913 81.5566 ENERGY: 603100 2972.1012 12478.2313 6608.3471 264.0131 -121038.1261 1499.7578 0.0000 0.0000 32075.6347 -65140.0409 312.3477 -64920.4326 -64911.2286 311.3234 272.2089 295.0625 460541.9804 48.3418 48.8474 PRESSURE: 603150 -291.347 -109.914 103.378 -109.914 -328.991 -49.6928 103.378 -49.6928 -152.23 GPRESSURE: 603150 -232.984 7.98875 27.0069 -173.639 -245.801 -199.939 295.601 -31.8884 -168.6 PRESSAVG: 603150 -40.29 93.1524 111.179 93.1524 -17.8416 -93.9158 111.179 -93.9158 1.96106 GPRESSAVG: 603150 -44.0499 98.5177 109.029 84.5683 -10.0618 -89.3475 112.54 -91.9544 -0.61721 ENERGY: 603150 2896.7584 12539.3798 6580.7128 272.7543 -120775.0046 1358.1478 0.0000 0.0000 31922.8076 -65204.4440 310.8595 -64980.4860 -64987.8011 311.2279 -257.5228 -215.7950 461280.8805 -18.7235 -18.2430 PRESSURE: 603200 -47.3997 277.955 -113.594 277.955 -46.1144 -122.747 -113.594 -122.747 -40.5655 GPRESSURE: 603200 103.35 158.936 -18.3955 258.187 -92.832 -8.45507 -176.449 -104.015 -55.5571 PRESSAVG: 603200 -69.9694 -111.725 3.88906 -111.725 -74.242 -26.4349 3.88906 -26.4349 -97.0977 GPRESSAVG: 603200 -67.7411 -122.139 5.85889 -110.228 -75.1074 -23.1929 8.20671 -34.7168 -99.6394 ENERGY: 603200 2905.4353 12453.9722 6538.5528 275.8009 -121104.9761 1679.2746 0.0000 0.0000 32052.8282 -65199.1121 312.1256 -64983.1679 -64964.2493 311.4894 -44.6932 -15.0131 459145.0083 -80.4364 -80.8293 PRESSURE: 603250 719.613 -1.78469 -152.85 -1.78469 378.782 152.887 -152.85 152.887 333.569 GPRESSURE: 603250 842.946 -9.6062 -176.998 -12.8249 267.383 133.402 -91.2906 111.535 348.899 PRESSAVG: 603250 148.182 33.9253 26.814 33.9253 44.4134 26.3188 26.814 26.3188 66.4407 GPRESSAVG: 603250 153.543 28.9084 14.8646 38.851 44.983 19.9785 25.6209 27.8931 63.6647 ENERGY: 603250 2840.2185 12450.7257 6603.1396 277.7564 -120702.2583 1493.7944 0.0000 0.0000 31829.0619 -65207.5617 309.9466 -64983.5979 -64991.1806 312.0913 477.3213 486.4094 459636.3744 86.3453 87.3969 PRESSURE: 603300 -44.6819 -76.8797 122.742 -76.8797 -541.483 300.859 122.742 300.859 -220.268 GPRESSURE: 603300 9.74758 -100.234 173.276 -10.4723 -528.746 350.97 121.408 245.894 -153.075 PRESSAVG: 603300 -13.7148 -74.1165 97.9963 -74.1165 -81.7736 36.0688 97.9963 36.0688 53.5343 GPRESSAVG: 603300 -20.6788 -78.7079 102.049 -71.5986 -84.7224 33.9431 91.9465 40.8661 68.1081 ENERGY: 603300 2943.7136 12422.3873 6574.2639 271.1851 -120735.5244 1307.9965 0.0000 0.0000 32110.2279 -65105.7501 312.6846 -64885.9053 -64877.0693 311.3281 -268.8112 -224.0247 460042.7395 -13.9847 -12.4310 PRESSURE: 603350 101.433 191.413 -1.82019 191.413 99.2779 -276.893 -1.82019 -276.893 89.0008 GPRESSURE: 603350 138.479 124.049 4.99582 95.1909 152.73 -269.28 -64.1988 -194.486 82.4045 PRESSAVG: 603350 47.0508 59.4459 10.7185 59.4459 -8.83415 -47.2243 10.7185 -47.2243 11.1978 GPRESSAVG: 603350 53.2441 57.6351 13.5856 62.982 0.568802 -44.5676 24.215 -48.6906 -0.870353 ENERGY: 603350 2842.3303 12494.0623 6557.8632 262.4275 -120687.0614 1397.1281 0.0000 0.0000 32002.6337 -65130.6163 311.6369 -64908.0466 -64910.6426 312.0878 96.5707 124.5381 459727.5751 16.4715 17.6475 PRESSURE: 603400 -147.627 76.2771 166.257 76.2771 -99.5212 -100.316 166.257 -100.316 -404.764 GPRESSURE: 603400 -250.302 11.3681 199.885 -1.57998 -79.4901 -18.2133 -32.1661 -92.9545 -285.451 PRESSAVG: 603400 15.3923 -65.8366 1.54292 -65.8366 12.4933 23.5374 1.54292 23.5374 56.5495 GPRESSAVG: 603400 11.505 -60.2881 -1.82487 -76.6049 9.95231 31.709 -9.89451 30.0918 69.4881 ENERGY: 603400 2965.5409 12547.5941 6575.6421 270.9313 -120786.2370 1265.2686 0.0000 0.0000 32127.7938 -65033.4664 312.8556 -64808.4460 -64819.3686 311.7864 -217.3040 -205.0808 460876.4939 28.1450 30.3151 PRESSURE: 603450 -331.17 -215.081 219.472 -215.081 -153.369 -35.5462 219.472 -35.5462 34.5989 GPRESSURE: 603450 -297.241 -116.741 199.848 -309.266 -183.54 3.17374 221.972 -8.38187 105.741 PRESSAVG: 603450 -44.8088 -17.0268 109.176 -17.0268 -5.29301 -4.89608 109.176 -4.89608 32.9879 GPRESSAVG: 603450 -42.8508 -22.786 107.664 -18.8582 -11.3503 -5.26214 112.475 2.01869 34.8939 ENERGY: 603450 2932.7812 12396.5457 6555.5149 279.8476 -120610.1333 1414.4022 0.0000 0.0000 31954.4317 -65076.6099 311.1675 -64855.6955 -64850.8764 311.7040 -149.9801 -125.0135 461085.6573 -5.7046 -6.4357 PRESSURE: 603500 67.9462 194.753 -1.90663 194.753 -176.513 -26.3162 -1.90663 -26.3162 21.261 GPRESSURE: 603500 156.6 127.133 63.4115 321.942 -135.063 58.5457 54.8597 -20.8536 -8.73723 PRESSAVG: 603500 9.80783 8.21999 58.2194 8.21999 -27.7862 10.8571 58.2194 10.8571 89.5312 GPRESSAVG: 603500 8.48355 1.67421 66.3473 15.4007 -22.0133 15.1943 51.0026 5.75822 84.6311 TIMING: 603500 CPU: 2863.72, 0.0280417/step Wall: 2863.72, 0.0280417/step, 1.15672 hours remaining, 81513 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: 603500 2926.3869 12463.4912 6574.9583 263.1107 -120701.6811 1513.6525 0.0000 0.0000 31987.9889 -64972.0925 311.4942 -64748.8504 -64754.2535 311.9019 -29.1019 4.2666 460739.4388 23.8509 23.7004 PRESSURE: 603550 387.485 -306.751 212.921 -306.751 -280.241 -273.892 212.921 -273.892 670.817 GPRESSURE: 603550 357.567 -285.034 264.167 -175.855 -133.695 -204.497 36.8457 -218.852 588.915 PRESSAVG: 603550 41.0749 0.694461 106.901 0.694461 -31.2922 -26.9424 106.901 -26.9424 -4.56396 GPRESSAVG: 603550 47.2128 13.2003 99.453 -7.09889 -36.4744 -26.056 111.939 -28.994 -2.55023 ENERGY: 603550 2869.1172 12434.0625 6509.2188 276.8952 -120436.6093 1524.1872 0.0000 0.0000 31915.5315 -64907.5968 310.7887 -64686.6054 -64681.2434 311.3310 259.3538 270.9287 461277.0285 1.7396 2.7294 PRESSURE: 603600 98.479 -19.2236 175.008 -19.2236 -187.184 68.1563 175.008 68.1563 525.712 GPRESSURE: 603600 33.6713 -83.2504 152.022 -36.5549 -150.828 38.4163 130 21.5814 624.877 PRESSAVG: 603600 16.3765 -17.0747 127.237 -17.0747 -48.5128 -14.7545 127.237 -14.7545 112.572 GPRESSAVG: 603600 18.4563 -30.1923 130.854 -11.9661 -48.7602 -5.88063 124.256 -10.7066 109.866 ENERGY: 603600 2881.2441 12550.3664 6573.6971 247.8837 -120370.1635 1418.9155 0.0000 0.0000 31703.5906 -64994.4662 308.7248 -64770.7672 -64777.7434 310.7919 145.6690 169.2400 460633.5834 26.8118 26.5209 PRESSURE: 603650 30.1333 189.642 -93.7312 189.642 204.28 327.603 -93.7312 327.603 -45.546 GPRESSURE: 603650 58.133 153.685 -306.678 283.808 150.987 236.513 33.9148 238.21 41.6017 PRESSAVG: 603650 -64.8555 5.5548 26.3716 5.5548 52.2661 4.1731 26.3716 4.1731 -60.8077 GPRESSAVG: 603650 -68.1169 9.21278 24.1968 -5.43006 51.1481 -9.8378 30.4049 -2.4013 -52.7329 ENERGY: 603650 2881.2314 12438.8192 6539.6078 263.4972 -120458.9873 1291.3465 0.0000 0.0000 31975.9093 -65068.5760 311.3766 -64847.9800 -64841.9082 310.7683 62.9558 83.5738 460202.8200 -24.4657 -23.2339 PRESSURE: 603700 82.4883 -27.6394 -101.756 -27.6394 23.1185 110.385 -101.756 110.385 -21.9393 GPRESSURE: 603700 151.374 166.604 -84.0725 115.199 -43.0156 254.804 -92.918 170.56 1.23361 PRESSAVG: 603700 0.469848 22.4031 -0.645028 22.4031 -36.21 -78.3753 -0.645028 -78.3753 17.9164 GPRESSAVG: 603700 4.76641 29.9239 -8.43596 33.9365 -36.9563 -64.8837 -4.08885 -82.2044 12.6947 ENERGY: 603700 2886.8484 12645.4406 6524.7237 274.8671 -120483.6101 1391.1110 0.0000 0.0000 31839.4461 -64921.1731 310.0478 -64701.5141 -64695.8556 311.2208 27.8892 36.5305 460744.2740 -5.9412 -6.4984 PRESSURE: 603750 -122.432 10.3146 -174.293 10.3146 -289.716 66.6552 -174.293 66.6552 -478.515 GPRESSURE: 603750 -121.994 78.0532 -172.932 -199.325 -318.111 73.9627 -137.021 8.1748 -357.329 PRESSAVG: 603750 -22.2068 -72.784 93.4275 -72.784 -34.7146 4.8065 93.4275 4.8065 26.5762 GPRESSAVG: 603750 -23.3958 -79.8745 96.2869 -68.8711 -43.5624 -1.37251 100.393 10.4081 31.5707 ENERGY: 603750 2951.9057 12513.1312 6559.9252 270.4644 -120213.4194 1171.7996 0.0000 0.0000 31777.8812 -64968.3122 309.4483 -64744.2986 -64751.8051 312.0526 -296.8878 -265.8112 461288.9440 -10.1151 -11.7958 PRESSURE: 603800 -173.889 85.1895 14.8348 85.1895 -247.92 -15.7287 14.8348 -15.7287 372.243 GPRESSURE: 603800 -186.755 68.8825 91.3635 -10.0475 -182.207 -151.907 14.0492 -0.0785544 326.829 PRESSAVG: 603800 10.599 4.02584 -39.1732 4.02584 69.5079 -64.8 -39.1732 -64.8 61.9757 GPRESSAVG: 603800 14.2863 4.31468 -39.9535 -11.3191 72.1627 -67.6715 -43.3532 -61.246 55.7031 ENERGY: 603800 2897.0888 12425.8021 6552.6499 253.0914 -120493.1788 1356.0423 0.0000 0.0000 32178.6310 -64829.8734 313.3507 -64611.9474 -64595.5223 312.0590 -16.5221 -14.0443 460803.2304 47.3608 47.3840 PRESSURE: 603850 -74.3252 15.5184 66.7118 15.5184 -346.85 245.428 66.7118 245.428 -153.764 GPRESSURE: 603850 -23.8453 77.3207 114.045 93.755 -198.344 307.905 -1.33574 288.724 -275.503 PRESSAVG: 603850 6.62608 125.941 -20.3394 125.941 72.5194 -82.1645 -20.3394 -82.1645 -26.3755 GPRESSAVG: 603850 12.3928 127.601 -19.9258 130.362 68.2281 -82.7575 -12.9988 -83.2302 -30.7001 ENERGY: 603850 2868.6549 12555.9255 6548.9990 243.0899 -120371.9179 1418.6815 0.0000 0.0000 31909.9298 -64826.6374 310.7341 -64603.1333 -64605.7227 311.5434 -191.6461 -165.8974 460343.0998 17.5900 16.6403 PRESSURE: 603900 203.94 168.889 308.504 168.889 206.78 -21.9017 308.504 -21.9017 -384.176 GPRESSURE: 603900 163.334 153.65 219.668 184.414 194.504 -72.0083 184.748 55.5554 -296.3 PRESSAVG: 603900 54.6045 -37.1672 -25.4564 -37.1672 -137.212 -18.7375 -25.4564 -18.7375 -50.0786 GPRESSAVG: 603900 51.4714 -36.5941 -33.1803 -22.2312 -137.783 -17.4582 -29.7263 -12.6241 -45.8048 ENERGY: 603900 2836.7513 12570.5213 6553.5944 272.4310 -120356.5200 1238.8410 0.0000 0.0000 31923.5198 -64960.8613 310.8665 -64738.6853 -64735.4464 311.5797 8.8482 20.5126 460113.8483 -44.2288 -44.0388 PRESSURE: 603950 -4.5782 265.223 64.2785 265.223 87.6204 25.7324 64.2785 25.7324 125.659 GPRESSURE: 603950 88.4426 183.345 268.158 349.391 118.176 -188.628 42.0435 39.7672 23.3904 PRESSAVG: 603950 -38.5295 27.7221 113.981 27.7221 40.1621 44.1826 113.981 44.1826 -86.6787 GPRESSAVG: 603950 -40.571 24.8193 130.742 12.7711 35.3378 43.0883 107.135 40.577 -86.7477 ENERGY: 603950 2906.7651 12511.4800 6578.6523 269.2357 -120481.9187 1426.4641 0.0000 0.0000 31800.1496 -64989.1719 309.6651 -64767.3049 -64766.1073 311.0208 69.5670 76.6696 460829.3377 -28.3487 -30.6603 WRITING COORDINATES TO DCD FILE AT STEP 604000 WRITING COORDINATES TO RESTART FILE AT STEP 604000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 604000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 604000 115.88 168.352 -123.872 168.352 -17.278 -284.533 -123.872 -284.533 213.366 GPRESSURE: 604000 216.364 304.157 -112.552 171.526 4.53264 -333.75 -202.116 -196.198 151.847 PRESSAVG: 604000 -15.1735 106.219 -55.7251 106.219 -53.5238 -5.40537 -55.7251 -5.40537 206.206 GPRESSAVG: 604000 -7.22021 103.09 -54.9481 108.762 -58.9619 -3.09719 -62.2361 -1.23206 208.456 TIMING: 604000 CPU: 2877.73, 0.0280237/step Wall: 2877.73, 0.0280237/step, 1.15208 hours remaining, 81639 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: 604000 2894.2840 12354.3142 6571.9104 270.8407 -120723.0460 1642.7151 0.0000 0.0000 31939.7788 -65049.2028 311.0248 -64826.7788 -64824.7114 310.9441 103.9892 124.2478 459977.7275 45.8363 47.4247 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 604000 PRESSURE: 604050 508.97 233.146 -74.3939 233.146 60.9469 -129.964 -74.3939 -129.964 5.25365 GPRESSURE: 604050 493.844 320.906 -123.719 197.121 177.835 -122.043 48.2383 -79.2213 -31.5815 PRESSAVG: 604050 19.2297 -16.7951 -70.6883 -16.7951 -60.1044 -77.8981 -70.6883 -77.8981 23.4737 GPRESSAVG: 604050 15.5422 -4.57964 -78.3548 -14.2092 -57.3295 -65.4174 -66.4069 -87.2229 18.6972 ENERGY: 604050 2892.5166 12522.7027 6558.1191 255.4128 -120714.5697 1609.9372 0.0000 0.0000 31893.5942 -64982.2872 310.5750 -64758.9919 -64759.4155 311.6710 191.7236 213.3657 460334.1476 -5.8003 -7.6967 PRESSURE: 604100 -314.212 -45.3596 -91.2085 -45.3596 -96.4349 250.931 -91.2085 250.931 91.3741 GPRESSURE: 604100 -200.596 -88.5668 -48.4295 -116.382 -90.385 234.562 194.363 194.121 61.3786 PRESSAVG: 604100 37.0635 95.5848 108.339 95.5848 33.8806 18.6708 108.339 18.6708 11.2162 GPRESSAVG: 604100 34.9472 89.7682 103.172 98.209 36.3762 0.303404 116.535 30.438 9.60091 ENERGY: 604100 2840.0478 12521.8267 6534.5216 269.6607 -120535.1394 1317.7732 0.0000 0.0000 32109.8812 -64941.4281 312.6812 -64720.2277 -64714.8447 311.1681 -106.4243 -76.5340 459767.7913 27.3868 26.9748 PRESSURE: 604150 219.092 -187.201 -92.5094 -187.201 -238.289 13.0453 -92.5094 13.0453 4.48219 GPRESSURE: 604150 224.526 -210.458 -156.383 -172.78 -108.665 35.9922 -37.4942 -16.9536 -18.5654 PRESSAVG: 604150 86.6176 58.9999 -126.838 58.9999 27.7783 -119.24 -126.838 -119.24 -49.4111 GPRESSAVG: 604150 85.6273 58.0471 -124.339 53.3079 19.6784 -117.543 -129.612 -125.362 -42.1212 ENERGY: 604150 2924.8023 12599.2340 6506.3982 263.6563 -120554.7610 1410.6108 0.0000 0.0000 32062.4198 -64787.6396 312.2190 -64560.4852 -64577.9334 311.9752 -4.9050 32.4321 459938.4158 21.6616 21.0615 PRESSURE: 604200 308.381 -374.131 -82.0552 -374.131 207.149 364.759 -82.0552 364.759 18.8091 GPRESSURE: 604200 388.413 -458.996 -15.05 -286.979 130.608 171.751 -92.8755 369.493 107.536 PRESSAVG: 604200 24.3729 -25.0771 105.808 -25.0771 11.33 -4.87958 105.808 -4.87958 -13.9516 GPRESSAVG: 604200 19.8277 -26.1814 99.9113 -7.24589 12.081 5.49952 96.3706 -0.567861 -19.2702 ENERGY: 604200 2845.1945 12539.7868 6508.4840 243.2087 -120482.8686 1366.3766 0.0000 0.0000 32096.9153 -64882.9027 312.5550 -64658.6227 -64662.9121 312.2528 178.1129 208.8522 460380.9638 7.2504 4.2128 PRESSURE: 604250 111.861 -133.961 -120.217 -133.961 223.997 -175.047 -120.217 -175.047 342.997 GPRESSURE: 604250 182.887 -200.57 -82.2156 -253.109 188.012 -232.761 -102.489 -297.156 330.711 PRESSAVG: 604250 12.1337 -52.3777 68.332 -52.3777 -59.5131 -52.897 68.332 -52.897 -64.8125 GPRESSAVG: 604250 17.2781 -42.15 75.413 -58.6358 -63.6235 -69.2649 81.1524 -49.6727 -67.5215 ENERGY: 604250 2873.2298 12547.9579 6492.5139 261.0797 -120896.0843 1704.7749 0.0000 0.0000 32074.5848 -64941.9433 312.3375 -64715.1109 -64726.5367 311.8261 226.2851 233.8698 459106.6757 -37.3973 -37.9557 PRESSURE: 604300 219.494 -90.7946 350.5 -90.7946 374.477 -340.511 350.5 -340.511 268.555 GPRESSURE: 604300 251.747 -150.308 320.899 -43.7808 405.96 -269.353 59.7882 -461.901 276.568 PRESSAVG: 604300 84.9093 -136.62 -55.6765 -136.62 114.524 -74.9172 -55.6765 -74.9172 -71.4111 GPRESSAVG: 604300 75.7238 -138.749 -60.3368 -148.445 107.799 -63.9693 -64.1107 -81.8786 -57.5996 ENERGY: 604300 2857.4265 12622.9697 6525.9035 278.0444 -120401.5974 1224.7599 0.0000 0.0000 31892.2656 -65000.2278 310.5621 -64778.6121 -64770.6231 311.5640 287.5088 311.4249 459912.2708 42.6742 41.9743 PRESSURE: 604350 -110.439 -364.31 35.1704 -364.31 -492.151 355.061 35.1704 355.061 -348.072 GPRESSURE: 604350 -2.28178 -200.159 25.9298 -344.506 -478.942 291.269 55.795 284.416 -426.479 PRESSAVG: 604350 -43.7622 -73.7909 60.7169 -73.7909 77.1461 73.5494 60.7169 73.5494 30.1201 GPRESSAVG: 604350 -44.3649 -70.3817 57.1585 -66.7108 78.3534 73.7218 64.8492 83.1641 26.6852 ENERGY: 604350 2888.8397 12514.9459 6475.4875 257.3721 -120452.5986 1299.1362 0.0000 0.0000 32035.7627 -64981.0544 311.9595 -64759.0410 -64754.9025 311.9421 -316.8874 -302.5676 459376.2669 21.1680 20.2246 PRESSURE: 604400 277.666 324.261 -131.964 324.261 -182.321 94.928 -131.964 94.928 -104.783 GPRESSURE: 604400 260.044 302.798 -44.5604 212.806 -185.122 100.792 -182.143 141.853 26.653 PRESSAVG: 604400 -5.59917 -4.30825 76.3549 -4.30825 -105.323 -9.5825 76.3549 -9.5825 -71.0784 GPRESSAVG: 604400 -6.60105 -23.8337 72.9848 1.34311 -105.855 -15.0645 86.3288 -10.3517 -72.9714 ENERGY: 604400 2834.5339 12505.1892 6554.0488 261.0112 -120488.2622 1395.5006 0.0000 0.0000 31993.2010 -64944.7776 311.5450 -64720.4521 -64727.6431 311.7142 -3.1456 33.8583 460112.0829 -60.6669 -61.8090 PRESSURE: 604450 10.5791 174.455 187.577 174.455 -532.196 211.204 187.577 211.204 517.032 GPRESSURE: 604450 80.0854 217.221 94.4843 163.379 -518.719 199.535 147.064 236.433 455.91 PRESSAVG: 604450 47.9958 20.6772 99.5409 20.6772 49.565 82.8466 99.5409 82.8466 17.1244 GPRESSAVG: 604450 46.1634 24.2067 97.5179 21.3736 54.6628 82.5589 97.679 61.8778 6.10322 ENERGY: 604450 2875.8282 12539.9243 6506.7426 269.0208 -120424.9381 1237.8484 0.0000 0.0000 31928.7002 -65066.8737 310.9169 -64847.2940 -64835.5724 311.8714 -1.5283 5.7590 459251.0158 38.2284 35.6431 PRESSURE: 604500 202.745 -293.991 86.5482 -293.991 -342.577 -657.524 86.5482 -657.524 -152.137 GPRESSURE: 604500 217.546 -313.711 -12.9973 -235.496 -361.506 -407.922 76.1231 -439.703 -86.6045 PRESSAVG: 604500 -49.5196 -25.3608 66.0816 -25.3608 -44.759 52.2091 66.0816 52.2091 -49.9346 GPRESSAVG: 604500 -50.5801 -19.2509 79.0178 -31.948 -55.7806 58.1217 60.4337 55.8957 -41.1056 TIMING: 604500 CPU: 2891.8, 0.0281348/step Wall: 2891.8, 0.0281348/step, 1.15275 hours remaining, 81516 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: 604500 2874.3887 12540.7748 6528.5446 268.4406 -120719.9182 1463.0228 0.0000 0.0000 31954.9490 -65089.7978 311.1725 -64866.7364 -64871.7068 311.9775 -97.3227 -76.8548 458563.9792 -48.0711 -49.1554 PRESSURE: 604550 594.562 126.017 -33.5144 126.017 -331.588 144.571 -33.5144 144.571 150.616 GPRESSURE: 604550 534.284 -10.0364 99.3009 236.491 -189.522 209.63 -63.8486 263.966 126.223 PRESSAVG: 604550 60.4761 4.20254 40.8915 4.20254 -37.1638 -21.3391 40.8915 -21.3391 21.9982 GPRESSAVG: 604550 59.4412 0.486939 37.0302 16.0191 -33.4545 -14.7915 39.8343 -12.4626 20.1546 ENERGY: 604550 2889.5986 12426.9524 6495.0472 266.0934 -120580.9054 1177.8066 0.0000 0.0000 32162.6218 -65162.7853 313.1948 -64941.3079 -64941.0957 311.7499 137.8631 156.9952 458629.5559 15.1035 15.3804 PRESSURE: 604600 236.924 -1.8051 156.788 -1.8051 59.7263 217.951 156.788 217.951 -258.03 GPRESSURE: 604600 287.947 -44.6038 70.9588 14.151 33.5191 111.83 185.125 270.983 -273.152 PRESSAVG: 604600 67.8057 -15.3854 48.0332 -15.3854 -77.1174 55.0475 48.0332 55.0475 67.6396 GPRESSAVG: 604600 68.1216 -23.0624 52.4672 -22.0907 -78.5423 52.1835 39.5233 51.9926 62.0229 ENERGY: 604600 2865.2507 12502.8967 6616.4223 239.8497 -120812.4339 1558.3869 0.0000 0.0000 31999.2969 -65030.3308 311.6044 -64812.7555 -64802.6936 311.9376 12.8735 16.1048 458855.1082 19.4426 17.2008 PRESSURE: 604650 111.424 -138.611 149.513 -138.611 -240.58 149.364 149.513 149.364 -404.385 GPRESSURE: 604650 44.7888 -155.329 333.085 225.586 -267.974 200.122 83.8814 100.513 -261.635 PRESSAVG: 604650 -69.426 9.68909 35.8729 9.68909 -72.8764 80.0232 35.8729 80.0232 -63.7064 GPRESSAVG: 604650 -68.9515 19.7373 16.4559 9.76002 -72.7871 83.9129 41.7354 76.4006 -63.8902 ENERGY: 604650 2807.0790 12598.3302 6588.6223 261.5397 -120480.5095 1377.4487 0.0000 0.0000 31843.9225 -65003.5670 310.0914 -64782.9334 -64782.7725 310.9832 -177.8472 -161.6067 460230.4615 -68.6696 -68.5430 PRESSURE: 604700 378.209 404.857 -50.4624 404.857 -43.2881 -46.5598 -50.4624 -46.5598 69.8077 GPRESSURE: 604700 329.247 272.287 152.706 414.846 86.3464 -210.899 -166.56 140.702 103.214 PRESSAVG: 604700 79.9504 31.0106 73.6454 31.0106 84.5894 54.4762 73.6454 54.4762 -13.8814 GPRESSAVG: 604700 78.8798 32.5411 83.1911 30.7146 76.6491 47.656 72.7114 68.3681 -7.48917 ENERGY: 604700 2857.5527 12553.9071 6589.8188 262.4400 -120731.5868 1450.4412 0.0000 0.0000 31860.7596 -65156.6673 310.2553 -64934.2029 -64939.4352 310.8079 134.9097 172.9359 459058.5681 50.2195 49.3466 PRESSURE: 604750 214.298 212.402 169.324 212.402 236.835 289.628 169.324 289.628 34.6413 GPRESSURE: 604750 255.332 173.264 156.093 74.0857 299.837 269.85 1.52195 221.053 1.29588 PRESSAVG: 604750 42.5729 53.5193 27.0504 53.5193 -7.73757 69.0556 27.0504 69.0556 -7.69338 GPRESSAVG: 604750 35.1454 35.1147 21.86 44.5885 0.0141002 70.473 30.635 62.1589 -13.5472 ENERGY: 604750 2839.0474 12422.2840 6520.2501 272.5108 -120701.8113 1486.7395 0.0000 0.0000 31811.1928 -65349.7868 309.7726 -65129.3762 -65127.4190 310.9690 161.9248 185.4883 458857.9037 9.0473 7.2041 PRESSURE: 604800 232.121 -349.625 -91.0748 -349.625 903.83 225.499 -91.0748 225.499 237.512 GPRESSURE: 604800 242.045 -206.132 -26.8101 -341.223 888.452 280.076 -228.889 178.583 314.823 PRESSAVG: 604800 43.5803 -33.4048 66.1703 -33.4048 -3.68617 201.789 66.1703 201.789 117.832 GPRESSAVG: 604800 52.4609 -24.8498 74.058 -36.7703 -1.17393 203.028 64.8374 208.494 117.63 ENERGY: 604800 2851.7489 12473.0291 6522.7659 281.8488 -120835.3098 1549.0293 0.0000 0.0000 31776.0431 -65380.8448 309.4304 -65157.2981 -65167.0235 309.3016 457.8207 481.7735 458712.8222 52.5754 56.3057 PRESSURE: 604850 39.0234 -18.362 136.88 -18.362 199.531 178.894 136.88 178.894 -152.788 GPRESSURE: 604850 -12.6107 -30.8292 181.561 45.324 168.807 123.078 173.612 176.544 -61.5973 PRESSAVG: 604850 16.284 28.1191 4.21678 28.1191 23.7928 -71.7815 4.21678 -71.7815 -69.6268 GPRESSAVG: 604850 23.3964 29.3144 5.65803 32.2299 24.931 -78.6265 5.6262 -62.7218 -69.2278 ENERGY: 604850 2855.9372 12504.3616 6542.1085 267.0887 -120775.0995 1427.4779 0.0000 0.0000 31838.2925 -65339.8331 310.0365 -65115.6728 -65128.8616 309.7055 28.5885 31.5331 459185.8641 -9.8500 -6.9668 PRESSURE: 604900 -372.786 36.9113 143.376 36.9113 124.513 263.631 143.376 263.631 137.444 GPRESSURE: 604900 -271.688 -19.2845 82.4284 -136.291 56.0458 249.024 31.3205 91.9573 177.338 PRESSAVG: 604900 -84.7778 -58.9783 -29.3923 -58.9783 45.1111 17.3003 -29.3923 17.3003 3.08727 GPRESSAVG: 604900 -89.0327 -60.0177 -22.1838 -53.0084 34.4994 21.6968 -35.3135 5.08369 7.77126 ENERGY: 604900 2994.6340 12341.5348 6564.7925 265.8301 -120864.9368 1402.6190 0.0000 0.0000 31978.1604 -65317.3660 311.3985 -65097.1236 -65094.9223 309.9988 -36.9433 -12.7683 459030.5176 -12.1931 -15.5874 PRESSURE: 604950 442.524 5.00642 66.4521 5.00642 -59.9793 -27.8592 66.4521 -27.8592 -502.434 GPRESSURE: 604950 413.961 -113.884 24.0007 83.7034 -46.897 105.869 150.596 -97.1473 -414.115 PRESSAVG: 604950 43.4745 -42.3214 115.105 -42.3214 -27.3439 36.2375 115.105 36.2375 37.7835 GPRESSAVG: 604950 44.3951 -42.2471 96.5213 -45.8323 -22.527 38.1429 122.663 41.4378 34.3095 ENERGY: 604950 2883.0988 12528.0803 6519.3128 258.7187 -120588.8456 1235.7775 0.0000 0.0000 31785.9544 -65377.9031 309.5269 -65156.3399 -65156.3209 309.9847 -39.9631 -15.6834 460768.7740 17.9714 18.7259 WRITING COORDINATES TO DCD FILE AT STEP 605000 WRITING COORDINATES TO RESTART FILE AT STEP 605000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 605000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 605000 -50.7486 -90.3846 -1.33408 -90.3846 -302.983 182.207 -1.33408 182.207 -98.9183 GPRESSURE: 605000 -43.3105 -134.756 -139.624 5.63991 -327.169 143.898 158.072 75.1577 -25.722 PRESSAVG: 605000 -75.3133 -4.30232 33.0567 -4.30232 -0.644235 102.414 33.0567 102.414 -39.702 GPRESSAVG: 605000 -77.6766 5.67793 39.154 3.26004 0.394693 103.509 21.8359 105.821 -40.4782 TIMING: 605000 CPU: 2905.95, 0.0282975/step Wall: 2905.95, 0.0282975/step, 1.15548 hours remaining, 81641 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: 605000 2905.8151 12473.7183 6515.6579 275.5264 -120707.7960 1354.3603 0.0000 0.0000 31930.0361 -65252.6820 310.9299 -65032.6257 -65024.5708 310.4047 -150.8833 -132.0671 460237.0123 -38.5532 -39.2534 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 605000 PRESSURE: 605050 339.809 16.6093 -1.77954 16.6093 465.806 -232.171 -1.77954 -232.171 367.141 GPRESSURE: 605050 448.185 34.1656 0.295021 83.4109 476.301 -306.8 -109.84 -185.133 309.356 PRESSAVG: 605050 22.6597 42.1387 117.372 42.1387 -123.048 16.4726 117.372 16.4726 -7.75031 GPRESSAVG: 605050 28.0478 41.6045 121.735 39.778 -126.323 12.8692 134.689 7.00711 -5.9481 ENERGY: 605050 2856.9277 12458.3421 6554.3588 270.6425 -120964.8242 1673.7147 0.0000 0.0000 31890.5685 -65260.2698 310.5456 -65035.9457 -65044.8101 309.9816 390.9188 411.2805 458894.7275 -36.0461 -34.7412 PRESSURE: 605100 130.724 189.367 -2.76233 189.367 -149.938 84.2764 -2.76233 84.2764 366.312 GPRESSURE: 605100 175.568 105.143 -34.9815 296.158 -106.714 174.298 56.6847 111.877 360.881 PRESSAVG: 605100 99.7258 -17.3511 -49.8959 -17.3511 14.7884 50.2022 -49.8959 50.2022 -14.7543 GPRESSAVG: 605100 100.345 -31.1206 -45.1981 -13.783 14.1384 61.5725 -53.7245 52.9984 -22.5587 ENERGY: 605100 2915.8965 12448.8755 6482.2382 244.2713 -120746.8646 1469.3872 0.0000 0.0000 31811.9684 -65374.2275 309.7802 -65148.8783 -65162.6321 310.2806 115.6993 143.2448 458521.3927 33.2533 30.6416 PRESSURE: 605150 11.0253 -138.034 -11.2124 -138.034 -568.504 120.991 -11.2124 120.991 -347.969 GPRESSURE: 605150 81.6746 -179.366 6.78006 -51.563 -504.758 55.176 -11.2197 -105.144 -422.855 PRESSAVG: 605150 70.9761 -3.09373 30.1247 -3.09373 32.2154 63.2561 30.1247 63.2561 -25.6121 GPRESSAVG: 605150 75.1075 4.17674 26.6918 2.11745 32.2444 51.2713 24.6213 65.2646 -27.837 ENERGY: 605150 2839.4900 12396.3855 6504.4508 266.7250 -120255.6043 1076.8281 0.0000 0.0000 31827.6022 -65344.1228 309.9324 -65121.3688 -65124.7656 310.5383 -301.8158 -281.9794 459410.7867 25.8598 26.5050 PRESSURE: 605200 80.5669 -63.5735 -11.2339 -63.5735 -80.7183 18.1691 -11.2339 18.1691 408.832 GPRESSURE: 605200 158.875 22.4105 0.516341 -123.981 7.55048 35.4915 -28.5119 70.7594 314.088 PRESSAVG: 605200 -34.279 -27.6088 26.5 -27.6088 -70.4861 140.442 26.5 140.442 -56.9809 GPRESSAVG: 605200 -32.5165 -30.5394 22.4675 -30.1187 -76.6434 145.857 31.8517 138.577 -56.5976 ENERGY: 605200 2883.0411 12448.0776 6494.9935 252.1139 -121279.1906 1570.4236 0.0000 0.0000 32275.7938 -65354.7471 314.2968 -65132.9888 -65130.4293 310.7938 136.2269 160.1713 458204.7587 -53.9153 -55.2525 PRESSURE: 605250 103.205 -107.76 -57.5102 -107.76 119.149 213.541 -57.5102 213.541 144.259 GPRESSURE: 605250 52.4902 -292.699 5.60714 -291.958 151.16 192.507 -83.3687 224.409 245.281 PRESSAVG: 605250 -132.831 -66.1417 -81.6665 -66.1417 29.9898 4.40474 -81.6665 4.40474 77.2385 GPRESSAVG: 605250 -144.676 -74.4881 -82.7339 -63.5946 40.6569 9.85993 -81.1566 18.4647 81.6819 ENERGY: 605250 2838.1855 12642.7842 6502.4251 267.1339 -120533.1259 1168.6330 0.0000 0.0000 31681.4493 -65432.5149 308.5092 -65210.5656 -65208.9431 310.9268 122.2044 149.6438 460069.4599 -8.5341 -7.4458 PRESSURE: 605300 -460.68 -96.3512 -69.2908 -96.3512 10.7496 4.92137 -69.2908 4.92137 -584.528 GPRESSURE: 605300 -466.023 -29.3912 -129.545 -216.749 23.7064 -37.1029 -39.4528 -117.198 -564.457 PRESSAVG: 605300 41.6626 27.3132 44.8802 27.3132 -28.3749 -28.3833 44.8802 -28.3833 -68.9969 GPRESSAVG: 605300 49.1399 30.2871 45.2689 28.6722 -33.8892 -43.0943 47.8563 -38.0858 -71.1597 ENERGY: 605300 2904.1945 12484.1698 6502.6690 248.9987 -120722.3914 1247.0776 0.0000 0.0000 31859.9937 -65475.2881 310.2478 -65255.9405 -65246.8753 310.3219 -344.8194 -335.5913 458883.1634 -18.5697 -18.6363 PRESSURE: 605350 -78.0597 -156.678 176.007 -156.678 103.22 125.589 176.007 125.589 -228.172 GPRESSURE: 605350 -45.4701 -25.0668 177.391 -23.8274 202.387 161.365 228.514 140.3 -279.573 PRESSAVG: 605350 32.5017 17.7736 109.488 17.7736 -20.4345 65.1424 109.488 65.1424 5.62353 GPRESSAVG: 605350 28.6572 16.3588 103.584 25.3276 -15.8159 75.7078 111.058 72.1677 4.74749 ENERGY: 605350 2884.8263 12398.9303 6490.5540 268.6945 -120715.6099 1295.6594 0.0000 0.0000 31870.8595 -65506.0859 310.3537 -65290.0883 -65272.1781 310.1358 -67.6706 -40.8855 459608.0850 5.8969 5.8629 PRESSURE: 605400 -142.84 128.553 -43.4957 128.553 276.131 156.93 -43.4957 156.93 158.352 GPRESSURE: 605400 -123.193 157.425 -23.4749 -69.1075 287.131 162.519 96.7149 102.305 173.48 PRESSAVG: 605400 -3.44163 -156.633 29.8669 -156.633 79.9644 93.7168 29.8669 93.7168 -40.0389 GPRESSAVG: 605400 1.27684 -140.606 30.2861 -171.873 75.9539 85.3816 18.4916 98.5925 -36.721 ENERGY: 605400 2908.6804 12568.4306 6562.7971 287.1213 -120916.6926 1471.2740 0.0000 0.0000 31641.1887 -65477.2005 308.1172 -65254.2993 -65263.4682 310.0001 97.2143 112.4728 459112.3294 12.1613 13.5032 PRESSURE: 605450 39.2335 144.762 -140.074 144.762 163.46 -279.642 -140.074 -279.642 -182.803 GPRESSURE: 605450 35.1398 229.179 -176.635 146.503 262.77 -308.141 60.4656 -225.631 -234.467 PRESSAVG: 605450 -45.606 8.57719 -89.0282 8.57719 -0.956777 -104.417 -89.0282 -104.417 93.9955 GPRESSAVG: 605450 -44.217 -9.72845 -72.5058 8.36593 0.822599 -98.0659 -77.0353 -122.621 89.2494 ENERGY: 605450 2893.3946 12616.6748 6509.1302 263.3754 -121101.6974 1461.5513 0.0000 0.0000 31869.9525 -65487.6185 310.3448 -65263.6441 -65276.9970 310.5960 6.6304 21.1477 459681.5528 15.8109 15.2850 PRESSURE: 605500 -150.878 71.2768 35.6114 71.2768 -269.98 -164.945 35.6114 -164.945 -9.15601 GPRESSURE: 605500 -63.8654 65.7041 71.5994 50.6305 -225.588 -213.855 11.1631 90.5779 -74.4141 PRESSAVG: 605500 -35.3122 14.1847 -5.06881 14.1847 -11.6941 60.8515 -5.06881 60.8515 -77.9835 GPRESSAVG: 605500 -38.6774 13.7087 -17.0594 25.3622 -8.33519 56.449 -5.30579 75.8362 -83.6772 TIMING: 605500 CPU: 2920.18, 0.0284637/step Wall: 2920.18, 0.0284637/step, 1.15831 hours remaining, 81537 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: 605500 2939.7291 12499.9299 6529.9922 256.4254 -120726.8812 1304.5670 0.0000 0.0000 31778.2579 -65417.9797 309.4519 -65197.9786 -65193.8916 310.0948 -143.3380 -121.2891 459930.8267 -41.6632 -43.5633 PRESSURE: 605550 -35.8462 29.5064 98.5318 29.5064 -231.041 -119.487 98.5318 -119.487 20.2699 GPRESSURE: 605550 0.0242808 56.5234 121.666 -25.3651 -177.14 -177.952 131.194 -184.442 25.3755 PRESSAVG: 605550 -31.8203 -194.436 38.3881 -194.436 -55.5555 -25.8119 38.3881 -25.8119 70.996 GPRESSAVG: 605550 -24.8192 -185.64 43.8621 -205.022 -64.4859 -30.9376 30.8961 -31.0726 76.9749 ENERGY: 605550 2964.2006 12389.2131 6515.8967 259.1112 -120819.2869 1408.6718 0.0000 0.0000 32040.1021 -65242.0914 312.0017 -65019.9541 -65023.0496 310.9891 -82.2058 -50.5799 459337.6369 -5.4599 -4.1101 PRESSURE: 605600 -501.322 -94.5237 -66.4982 -94.5237 -336.114 -269.904 -66.4982 -269.904 -312.386 GPRESSURE: 605600 -483.909 113.83 -44.8672 -19.6329 -392.295 -218.017 -59.7115 -91.8255 -165.902 PRESSAVG: 605600 -8.48921 45.1503 12.5605 45.1503 64.7844 46.9155 12.5605 46.9155 72.4277 GPRESSAVG: 605600 -5.93623 47.1936 7.12817 45.5761 64.0304 54.2029 22.5061 44.497 70.3354 ENERGY: 605600 2991.3179 12458.4499 6559.9921 275.7894 -120751.7692 1310.9413 0.0000 0.0000 31906.8920 -65248.3867 310.7045 -65024.6268 -65030.3094 310.8661 -383.2738 -347.3689 459657.6800 42.9076 42.8098 PRESSURE: 605650 -214.989 55.6603 158.102 55.6603 252.039 114.142 158.102 114.142 -132.454 GPRESSURE: 605650 -138.255 101.192 165.655 -3.05176 223.383 22.1604 30.9843 125.824 -59.614 PRESSAVG: 605650 53.6384 39.7229 41.7246 39.7229 56.1602 -29.2667 41.7246 -29.2667 -1.99161 GPRESSAVG: 605650 53.9265 33.7761 40.2473 34.8631 59.1076 -37.756 38.6831 -16.7642 -1.22067 ENERGY: 605650 2818.6968 12595.3548 6572.9671 279.1922 -120801.9251 1334.9360 0.0000 0.0000 31978.6863 -65222.0918 311.4037 -64997.5504 -65006.7968 310.7592 -31.8013 8.5047 459465.2004 35.9357 37.2712 PRESSURE: 605700 -39.3744 -240.975 -238.773 -240.975 56.1704 208.073 -238.773 208.073 475.194 GPRESSURE: 605700 -36.6234 -274.357 -364.082 -217.945 47.4777 226.378 -84.1436 254.634 518.179 PRESSAVG: 605700 -101.272 -125.998 -82.6969 -125.998 16.9275 59.6935 -82.6969 59.6935 -87.6709 GPRESSAVG: 605700 -92.8683 -124.263 -83.6283 -122.088 17.9884 75.5834 -84.3349 38.3284 -93.0099 ENERGY: 605700 2904.5510 12525.2218 6588.5245 279.6540 -120765.0237 1356.1669 0.0000 0.0000 31857.5694 -65253.3361 310.2242 -65031.4752 -65028.3036 310.7510 163.9966 176.3446 458745.2707 -57.3384 -55.9633 PRESSURE: 605750 -194.89 -39.3039 271.588 -39.3039 -288.666 98.7716 271.588 98.7716 -66.5618 GPRESSURE: 605750 -239.216 -59.7259 256.998 -141.034 -266.771 78.8816 177.427 107.919 -0.973599 PRESSAVG: 605750 -9.62688 -113.953 80.111 -113.953 -23.3912 46.8849 80.111 46.8849 41.7991 GPRESSAVG: 605750 -9.67033 -115.051 79.987 -103.373 -20.8709 40.6804 81.344 47.9379 46.0788 ENERGY: 605750 2966.7542 12455.5997 6507.2703 269.7272 -120952.0254 1293.8849 0.0000 0.0000 32163.8269 -65294.9622 313.2065 -65070.3467 -65077.2197 311.4077 -183.3727 -168.9867 458032.2106 2.9270 5.1792 PRESSURE: 605800 -545.545 -64.9328 153.604 -64.9328 199.875 7.79485 153.604 7.79485 -96.5561 GPRESSURE: 605800 -368.875 -87.9687 88.8215 -151.277 146.634 45.0008 70.2398 -163.736 -125.995 PRESSAVG: 605800 10.8628 43.18 77.745 43.18 -22.8027 -2.81846 77.745 -2.81846 1.97983 GPRESSAVG: 605800 15.9761 47.514 75.0821 32.174 -25.7564 -0.372393 74.7085 -0.0446308 -10.5458 ENERGY: 605800 2876.3637 12414.1833 6509.6493 274.4753 -120258.0883 1084.1922 0.0000 0.0000 31733.3097 -65365.9149 309.0142 -65141.6684 -65148.1500 310.9769 -147.4087 -116.0787 458496.5682 -3.3200 -6.7754 PRESSURE: 605850 293.662 295.65 92.784 295.65 114.274 -110.68 92.784 -110.68 -164.342 GPRESSURE: 605850 253.643 256.868 142.263 315.544 192.283 -13.9761 105.665 -258.485 -115.608 PRESSAVG: 605850 61.378 132.903 56.9203 132.903 -74.7125 -48.7209 56.9203 -48.7209 -15.1028 GPRESSAVG: 605850 58.5651 124.493 63.8405 132.849 -75.2166 -52.6946 56.8037 -50.1243 -9.45061 ENERGY: 605850 2918.3275 12469.8499 6511.9365 261.3720 -120676.0124 1259.0982 0.0000 0.0000 31770.5178 -65484.9104 309.3765 -65263.2783 -65262.0091 308.9032 81.1979 110.1060 457378.3206 -9.4791 -8.7007 PRESSURE: 605900 49.8434 -69.4999 176.854 -69.4999 -115.914 -50.0575 176.854 -50.0575 -253.578 GPRESSURE: 605900 165.04 -28.4612 205.944 -152.616 -166.501 -34.6707 140.994 -26.6723 -293.499 PRESSAVG: 605900 -131.858 29.042 -58.9879 29.042 6.14416 -45.1551 -58.9879 -45.1551 -93.3939 GPRESSAVG: 605900 -128.518 41.7927 -63.9678 20.3045 6.38858 -51.9463 -55.8711 -42.3845 -97.7537 ENERGY: 605900 2869.7240 12430.4768 6577.6257 265.8172 -120629.8038 1158.5535 0.0000 0.0000 31691.8611 -65635.7455 308.6106 -65411.4685 -65419.8803 309.2036 -106.5495 -98.3199 458529.5371 -73.0359 -73.2944 PRESSURE: 605950 28.9827 -192.893 61.699 -192.893 137.817 132.039 61.699 132.039 -106.281 GPRESSURE: 605950 64.7524 -129.939 -33.2361 -143.541 140.402 124.441 66.1302 136.709 -190.657 PRESSAVG: 605950 -0.89783 -62.5069 11.391 -62.5069 -9.00057 -81.3427 11.391 -81.3427 -10.6871 GPRESSAVG: 605950 -7.9473 -73.9345 10.7816 -38.9726 -10.7471 -71.0269 -0.65227 -100.181 -6.11628 ENERGY: 605950 2905.9738 12647.3420 6538.7416 266.8613 -121001.9148 1410.6364 0.0000 0.0000 31644.5588 -65587.8010 308.1500 -65361.4708 -65379.8241 308.9596 20.1730 4.8325 457414.6778 -6.8618 -8.2702 WRITING COORDINATES TO DCD FILE AT STEP 606000 WRITING COORDINATES TO RESTART FILE AT STEP 606000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 606000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 606000 53.3356 290.55 34.5143 290.55 -314.632 12.9871 34.5143 12.9871 -264.042 GPRESSURE: 606000 38.8115 279.352 -3.23597 145.953 -223.265 -24.5655 56.7071 52.8211 -287.64 PRESSAVG: 606000 -34.1248 27.3191 122.038 27.3191 30.7558 139.936 122.038 139.936 28.1418 GPRESSAVG: 606000 -29.0737 25.6508 123.07 22.117 38.8383 144.312 126.175 147.417 15.5601 TIMING: 606000 CPU: 2934.25, 0.0281332/step Wall: 2934.25, 0.0281332/step, 1.14096 hours remaining, 81650 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: 606000 2944.1144 12351.6025 6495.7658 268.3713 -120897.4542 1398.2522 0.0000 0.0000 31896.4582 -65542.8899 310.6029 -65317.6676 -65331.5768 309.6288 -175.1129 -157.3646 457907.3830 8.2576 8.4416 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 606000 PRESSURE: 606050 192.16 216.802 -114.097 216.802 266.443 152.649 -114.097 152.649 114.904 GPRESSURE: 606050 232.482 91.5595 -254.527 138.12 208.922 159.003 -32.7901 133.761 195.659 PRESSAVG: 606050 -96.1607 -26.4171 12.5992 -26.4171 67.361 -15.6764 12.5992 -15.6764 -45.2538 GPRESSAVG: 606050 -96.3568 -16.3381 7.44967 -32.8006 66.731 -31.1269 18.4242 -10.396 -45.6815 ENERGY: 606050 2900.2668 12301.9886 6513.8470 252.3958 -120844.8689 1433.5497 0.0000 0.0000 31977.5002 -65465.3206 311.3921 -65248.5516 -65230.3018 310.0007 191.1691 212.3542 459123.9866 -24.6845 -25.1024 PRESSURE: 606100 167.092 36.5094 -12.7282 36.5094 -399.754 -251.502 -12.7282 -251.502 -478.943 GPRESSURE: 606100 337.497 87.4996 -69.3023 42.7108 -461.315 -85.2495 -24.4947 -293.891 -537.606 PRESSAVG: 606100 -73.0639 -55.6353 92.8061 -55.6353 70.1341 26.3495 92.8061 26.3495 -66.483 GPRESSAVG: 606100 -74.8059 -61.9127 91.5266 -60.2848 66.6955 42.3363 89.927 21.3136 -60.8102 ENERGY: 606100 2952.9376 12425.8336 6521.5567 234.6082 -120660.1543 1338.2005 0.0000 0.0000 31634.1529 -65552.8647 308.0486 -65326.2718 -65343.0376 309.1740 -237.2020 -220.4749 460247.7959 -23.1376 -22.9735 PRESSURE: 606150 -128.569 94.8084 -19.8451 94.8084 -34.8536 -11.9198 -19.8451 -11.9198 237.934 GPRESSURE: 606150 -120.964 172.647 68.1273 204.04 40.3341 19.0998 -2.40898 -74.2541 198.83 PRESSAVG: 606150 -104.946 19.3334 19.1743 19.3334 -34.8601 -13.5523 19.1743 -13.5523 -4.87624 GPRESSAVG: 606150 -101.695 13.5913 24.6347 35.062 -35.5508 -17.1168 24.4515 -9.93177 -11.9178 ENERGY: 606150 2827.8899 12573.3616 6525.6943 271.7829 -120798.5334 1372.4937 0.0000 0.0000 31796.1134 -65431.1975 309.6258 -65211.6246 -65204.1765 309.2314 24.8373 39.4000 459370.3210 -48.2273 -49.7214 PRESSURE: 606200 140.713 -286.713 -37.5834 -286.713 649.869 228.033 -37.5834 228.033 616.206 GPRESSURE: 606200 227.301 -159.909 -74.2302 -141.428 680.533 238.391 -35.7037 287.032 610.649 PRESSAVG: 606200 64.0396 32.0863 36.8104 32.0863 78.4656 35.2471 36.8104 35.2471 55.918 GPRESSAVG: 606200 56.7325 39.5022 43.2506 21.8232 81.5752 20.754 42.8646 46.3769 56.6809 ENERGY: 606200 2869.2130 12588.7104 6587.6765 273.9439 -120768.1110 1529.5395 0.0000 0.0000 31601.0646 -65317.9632 307.7264 -65092.4658 -65107.7374 309.9475 468.9295 506.1608 459181.8176 66.1411 64.9962 PRESSURE: 606250 150.471 -124.079 106.506 -124.079 148.418 -77.0862 106.506 -77.0862 -245.54 GPRESSURE: 606250 169.324 49.4207 98.8129 -84.726 192.017 -43.0451 98.6097 -198.408 -219.02 PRESSAVG: 606250 -0.0178541 17.8878 45.4358 17.8878 2.03777 -63.6158 45.4358 -63.6158 40.5973 GPRESSAVG: 606250 6.83515 24.0812 38.9668 32.3843 -8.16928 -54.4162 41.4037 -74.2739 48.2513 ENERGY: 606250 2864.9926 12604.6271 6601.5960 261.1373 -120907.2469 1478.7796 0.0000 0.0000 31870.0017 -65226.1127 310.3453 -65004.0829 -65003.6238 310.8299 17.7831 47.4403 459310.8620 14.2057 15.6391 PRESSURE: 606300 84.7335 7.21344 -145.924 7.21344 74.6593 71.8537 -145.924 71.8537 -324.845 GPRESSURE: 606300 22.3916 3.18493 -176.761 -45.0316 46.1184 123.549 -210.568 156.634 -168.515 PRESSAVG: 606300 -29.8933 64.2206 0.547339 64.2206 -4.42088 179.586 0.547339 179.586 -54.2069 GPRESSAVG: 606300 -35.1664 52.05 -0.680408 48.788 0.00289054 181.438 -4.73422 185.974 -54.8937 ENERGY: 606300 2816.3941 12460.4079 6549.5640 283.0565 -120628.4626 1373.7869 0.0000 0.0000 31865.9847 -65279.2685 310.3062 -65057.2266 -65053.3603 310.9037 -55.1507 -33.3350 460504.8165 -29.5070 -30.0191 PRESSURE: 606350 -398.857 -146.848 130.167 -146.848 -191.331 27.432 130.167 27.432 -24.8284 GPRESSURE: 606350 -320.309 -257.1 53.4074 -9.70266 -131.922 -6.9472 121.108 142.623 -97.101 PRESSAVG: 606350 81.8288 46.9025 100.255 46.9025 -71.6437 15.149 100.255 15.149 -31.5781 GPRESSAVG: 606350 83.1594 50.0833 95.3352 49.0772 -72.6467 21.3256 95.0775 15.7548 -35.4984 ENERGY: 606350 2864.2453 12462.0391 6560.5599 286.9811 -120678.8776 1244.6615 0.0000 0.0000 32048.4436 -65211.9470 312.0829 -64992.1612 -64980.9622 310.9510 -205.0056 -183.1107 459336.9572 -7.1310 -8.3286 LDB: TIME 2951.72 LOAD: AVG 2.56887 MAX 2.70958 PROXIES: TOTAL 426 MAXPE 7 MAXPATCH 8 None 0.655665 LDB: TIME 2951.72 LOAD: AVG 2.56887 MAX 2.61999 PROXIES: TOTAL 446 MAXPE 9 MAXPATCH 9 Refine 0.655665 PRESSURE: 606400 206.455 28.614 -115.957 28.614 -331.256 97.8342 -115.957 97.8342 339.139 GPRESSURE: 606400 123.858 -25.9777 -129.13 34.861 -257.696 44.3038 -212.734 128.107 410.525 PRESSAVG: 606400 42.8302 30.4287 79.1465 30.4287 9.77846 83.67 79.1465 83.67 0.521458 GPRESSAVG: 606400 33.3889 34.461 76.997 33.5261 16.1521 86.9175 92.5234 86.8721 -2.12376 ENERGY: 606400 2936.9611 12573.3141 6602.0237 269.5587 -120871.0732 1350.0543 0.0000 0.0000 31953.1365 -65186.0247 311.1549 -64960.6390 -64968.6700 311.5015 71.4458 92.2290 459215.1269 17.7101 15.8057 PRESSURE: 606450 -170.68 -80.7206 154.117 -80.7206 -61.169 -41.5143 154.117 -41.5143 -209.359 GPRESSURE: 606450 -255.738 -14.212 32.4995 -146.846 -7.13445 -53.1116 19.3971 -104.812 -108.111 PRESSAVG: 606450 64.5957 79.5856 67.5966 79.5856 -60.306 -48.1978 67.5966 -48.1978 -49.954 GPRESSAVG: 606450 66.7697 84.2009 69.5399 76.8069 -64.8292 -56.5661 66.6122 -45.5866 -48.6753 ENERGY: 606450 2846.7857 12548.8759 6537.6347 277.9105 -120734.4394 1284.0702 0.0000 0.0000 32049.2430 -65189.9194 312.0907 -64964.4851 -64974.0732 311.7101 -147.0695 -123.6609 459194.5402 -15.2214 -15.5783 PRESSURE: 606500 -58.6551 118.108 -110.025 118.108 -84.0625 294.678 -110.025 294.678 -414.974 GPRESSURE: 606500 -21.4607 97.6596 -47.7768 242.28 -118.217 356.102 -83.1592 229.777 -349.613 PRESSAVG: 606500 -24.2849 66.5811 -123.34 66.5811 31.0054 -71.5713 -123.34 -71.5713 -47.5439 GPRESSAVG: 606500 -19.6264 56.0034 -128.017 69.1385 31.9117 -64.426 -116.495 -65.8211 -46.9221 TIMING: 606500 CPU: 2948.39, 0.0282844/step Wall: 2948.39, 0.0282844/step, 1.14316 hours remaining, 81553 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: 606500 2916.9422 12533.0167 6604.1875 290.6394 -120774.4222 1234.8945 0.0000 0.0000 31893.5960 -65301.1460 310.5751 -65078.7115 -65077.3914 310.4302 -185.8973 -163.0968 459104.9734 -13.6078 -11.5456 PRESSURE: 606550 186.58 112.649 73.477 112.649 97.6784 164.562 73.477 164.562 163.383 GPRESSURE: 606550 337.986 -22.5696 -134.256 216.784 174.064 164.145 148.701 73.2942 25.4981 PRESSAVG: 606550 31.5726 -20.747 116.095 -20.747 -8.12445 168.462 116.095 168.462 -46.3542 GPRESSAVG: 606550 29.953 -11.8969 115.505 -31.9859 -9.02348 163.793 119.505 165.267 -43.2111 ENERGY: 606550 2865.9920 12615.8795 6552.0116 281.9038 -121034.0918 1449.7766 0.0000 0.0000 31891.9130 -65376.6153 310.5587 -65152.7409 -65154.6258 311.3213 149.2137 179.1827 458707.3169 -7.6354 -7.4272 PRESSURE: 606600 -162.221 69.6701 -40.8021 69.6701 222.025 -34.4686 -40.8021 -34.4686 96.7992 GPRESSURE: 606600 -21.3063 150.022 -44.8287 38.3738 243.787 31.0508 -56.832 -190.452 76.8718 PRESSAVG: 606600 -7.90634 22.6987 -13.6604 22.6987 -37.778 -32.6624 -13.6604 -32.6624 9.66866 GPRESSAVG: 606600 -0.305952 27.3197 -12.0874 30.2935 -39.3733 -40.3905 -22.4518 -36.1138 11.2744 ENERGY: 606600 2934.7993 12382.6259 6531.5660 287.6550 -120857.5602 1370.9445 0.0000 0.0000 32001.0235 -65348.9460 311.6212 -65126.6064 -65124.2849 310.2274 52.2010 99.7843 458752.6633 -12.0052 -9.4683 PRESSURE: 606650 208.59 -195.829 124.396 -195.829 -213.986 3.0403 124.396 3.0403 -139.996 GPRESSURE: 606650 266.583 -179.311 234.292 -198.396 -124.847 34.3455 247.969 80.6864 -160.063 PRESSAVG: 606650 92.2727 45.9205 69.2001 45.9205 13.8414 51.7179 69.2001 51.7179 110.923 GPRESSAVG: 606650 88.9909 32.453 71.97 54.917 11.4743 60.1257 52.4849 62.3643 110.992 ENERGY: 606650 2881.9946 12535.9311 6498.4869 269.4667 -120739.7571 1310.9443 0.0000 0.0000 31928.1683 -65314.7652 310.9117 -65088.1444 -65102.1831 311.3701 -48.4639 -6.1090 458763.4919 72.3458 70.4856 PRESSURE: 606700 -309.17 38.1371 -175.084 38.1371 -604.219 40.2851 -175.084 40.2851 -88.8392 GPRESSURE: 606700 -298.248 22.3419 -162.356 105.94 -569.929 18.5024 34.6077 61.2675 -52.1378 PRESSAVG: 606700 -30.0523 -85.1309 54.6364 -85.1309 52.5294 92.9217 54.6364 92.9217 -39.9082 GPRESSAVG: 606700 -37.2889 -68.954 65.0197 -87.3666 53.6331 85.4577 69.226 91.7799 -43.3476 ENERGY: 606700 2876.7787 12456.2869 6489.6333 263.4452 -120545.9334 1229.0862 0.0000 0.0000 31970.9628 -65259.7403 311.3285 -65038.1616 -65033.4128 310.9993 -334.0761 -306.7716 460200.9828 -5.8104 -9.0011 PRESSURE: 606750 -212.049 -205.226 210.617 -205.226 630.222 125.213 210.617 125.213 10.972 GPRESSURE: 606750 -111.698 -164.986 34.109 -128.804 540.372 121.053 159.418 109.706 101.812 PRESSAVG: 606750 54.6392 70.8179 68.4291 70.8179 43.903 46.1479 68.4291 46.1479 2.24405 GPRESSAVG: 606750 61.2615 75.3622 55.7866 72.7195 37.7338 44.4482 62.4546 44.0675 2.08663 ENERGY: 606750 2908.3923 12575.2600 6521.7952 258.7109 -121021.9106 1571.4213 0.0000 0.0000 32078.9851 -65107.3459 312.3804 -64885.6993 -64881.5859 311.4509 143.0484 176.8288 459326.1199 33.5954 33.6940 PRESSURE: 606800 -35.3702 73.0795 305.17 73.0795 -190.017 188.746 305.17 188.746 -175.58 GPRESSURE: 606800 -26.8292 166.071 383.24 86.3469 -99.6661 310.553 240.072 128.069 -195.523 PRESSAVG: 606800 -60.3266 -59.0619 58.5153 -59.0619 -14.6354 78.2063 58.5153 78.2063 45.2251 GPRESSAVG: 606800 -63.9279 -60.8957 57.9317 -52.4296 -11.8998 67.8846 56.9828 78.123 51.1145 ENERGY: 606800 2931.1112 12644.4527 6595.8243 262.5015 -120729.0696 1514.7904 0.0000 0.0000 31782.4356 -64997.9539 309.4926 -64772.2817 -64782.1130 312.4083 -133.6558 -107.3394 459867.7690 -9.9123 -8.2377 PRESSURE: 606850 -281.794 212.1 86.0725 212.1 -248.613 199.621 86.0725 199.621 -231.59 GPRESSURE: 606850 -325.569 162.472 55.0131 160.226 -252.571 320.371 98.6829 253.506 -199.451 PRESSAVG: 606850 26.4882 21.4941 105.704 21.4941 28.3395 56.0276 105.704 56.0276 83.9924 GPRESSAVG: 606850 32.4514 20.3536 112.824 11.575 30.3806 70.734 111.356 50.2659 71.6721 ENERGY: 606850 2899.6787 12420.2139 6598.9336 251.3227 -120717.8324 1343.7691 0.0000 0.0000 32211.9066 -64992.0078 313.6747 -64769.6861 -64767.1771 311.8155 -253.9992 -259.1970 459592.1193 46.2734 44.8347 PRESSURE: 606900 -369.874 -101.469 139.71 -101.469 410.085 51.612 139.71 51.612 -18.3102 GPRESSURE: 606900 -380.019 -96.0131 208.749 17.7084 307.55 221.526 57.2748 -46.8614 133.661 PRESSAVG: 606900 -54.6138 99.2105 34.2137 99.2105 49.4146 55.3444 34.2137 55.3444 -52.9012 GPRESSAVG: 606900 -59.5707 103.036 33.7845 102.13 45.0156 60.3414 20.9714 54.784 -42.3592 ENERGY: 606900 2879.6178 12473.3156 6550.1142 270.7711 -120226.2758 1168.5429 0.0000 0.0000 31779.6703 -65104.2439 309.4657 -64883.4663 -64875.7855 310.8313 7.3004 20.3974 460486.4223 -19.3668 -18.9715 PRESSURE: 606950 125.038 372.957 132.346 372.957 -19.5281 75.829 132.346 75.829 -144.412 GPRESSURE: 606950 156.6 448.179 144.233 447.769 83.6091 205.571 254.173 -27.2958 -221.249 PRESSAVG: 606950 -38.2552 127.506 46.2 127.506 -81.276 141.744 46.2 141.744 34.9594 GPRESSAVG: 606950 -36.5723 137.938 34.0551 124.405 -80.5573 136.448 45.714 143.644 31.526 ENERGY: 606950 2926.2008 12494.8264 6570.1117 257.9178 -120729.6197 1543.6945 0.0000 0.0000 31888.4577 -65048.4108 310.5250 -64828.3012 -64822.0014 309.7014 -12.9674 6.3200 460474.8145 -28.1906 -28.5345 WRITING COORDINATES TO DCD FILE AT STEP 607000 WRITING COORDINATES TO RESTART FILE AT STEP 607000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 607000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 607000 -243.347 30.5042 28.2199 30.5042 113.248 -83.0644 28.2199 -83.0644 362.931 GPRESSURE: 607000 -176.72 -48.573 64.2177 14.3405 208.889 -201.693 64.7516 -96.2453 304.19 PRESSAVG: 607000 2.399 101.852 -3.4258 101.852 -40.406 -6.84277 -3.4258 -6.84277 22.1003 GPRESSAVG: 607000 4.38746 98.598 -0.589978 95.9806 -38.467 -16.1912 8.71973 0.479286 19.2288 TIMING: 607000 CPU: 2962.45, 0.0281244/step Wall: 2962.45, 0.0281244/step, 1.13279 hours remaining, 81667 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: 607000 2832.2112 12504.2481 6553.6533 263.4321 -120719.8583 1574.3561 0.0000 0.0000 32000.2055 -64991.7520 311.6132 -64772.6127 -64761.2398 312.7058 77.6107 112.1198 460682.5538 -5.3022 -4.9502 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 607000 PRESSURE: 607050 185.045 -81.8227 -106.758 -81.8227 219.23 -80.9466 -106.758 -80.9466 122.053 GPRESSURE: 607050 244.525 13.1976 -25.2302 -110.602 220.35 -94.4164 -143.832 25.8713 146.068 PRESSAVG: 607050 128.8 122.939 -91.9094 122.939 81.144 -35.1522 -91.9094 -35.1522 29.9302 GPRESSAVG: 607050 123.412 120.957 -94.8688 124.157 82.5623 -40.067 -106.154 -39.5552 37.9795 ENERGY: 607050 2860.2417 12479.4407 6550.4235 273.3910 -120431.8621 1402.7602 0.0000 0.0000 31806.5192 -65059.0859 309.7271 -64837.7818 -64832.5213 311.6855 175.4425 203.6477 460850.4098 79.9579 81.3180 PRESSURE: 607100 -218.84 103.859 -53.2453 103.859 -534.626 -133.309 -53.2453 -133.309 -225.111 GPRESSURE: 607100 -78.3505 95.1309 -159.791 194.333 -542.971 -198.295 -20.2709 -186.834 -221.818 PRESSAVG: 607100 -41.2888 -7.78606 -26.0778 -7.78606 -55.6139 -91.1111 -26.0778 -91.1111 64.0986 GPRESSAVG: 607100 -32.5046 -11.1545 -23.8691 5.31148 -53.723 -74.9395 -13.4885 -91.4057 58.108 ENERGY: 607100 2932.4302 12565.0628 6573.6207 265.1129 -120872.0020 1279.6580 0.0000 0.0000 32012.1266 -65243.9909 311.7293 -65018.4920 -65027.2506 311.0085 -326.1923 -281.0463 461171.9470 -10.9347 -9.3732 PRESSURE: 607150 -164.541 11.1112 -89.559 11.1112 2.59531 -122.8 -89.559 -122.8 -218.921 GPRESSURE: 607150 -200.319 138.203 -10.1838 28.4964 -108.114 -174.17 -57.4092 -236.833 -34.1985 PRESSAVG: 607150 -90.6225 -7.99765 -81.0218 -7.99765 -74.1082 -33.1097 -81.0218 -33.1097 -54.4197 GPRESSAVG: 607150 -88.3606 -4.72892 -87.3557 -21.7328 -73.2221 -45.9031 -82.5873 -26.4457 -57.2995 ENERGY: 607150 2879.2709 12565.2737 6524.3243 270.5814 -120924.1579 1469.6307 0.0000 0.0000 32011.1517 -65203.9251 311.7198 -64983.8940 -64977.3738 311.0713 -126.9554 -114.2106 460684.4707 -73.0501 -72.9607 PRESSURE: 607200 289.146 22.0753 241.422 22.0753 -101.17 108.445 241.422 108.445 337.287 GPRESSURE: 607200 232.018 -40.5944 295.245 -76.7893 8.08173 127.867 286.862 -35.5085 340.483 PRESSAVG: 607200 70.9726 15.6559 -44.0316 15.6559 -13.5972 11.5439 -44.0316 11.5439 33.6021 GPRESSAVG: 607200 67.0568 5.21313 -38.072 16.4648 -11.316 20.3086 -43.8788 6.02464 30.3747 ENERGY: 607200 2880.8025 12539.4294 6553.5690 278.1268 -120589.0493 1390.0762 0.0000 0.0000 31736.1321 -65210.9134 309.0417 -64988.9958 -64991.9934 310.7693 175.0875 193.5275 460986.2604 30.3259 28.7052 PRESSURE: 607250 19.5201 -13.9434 -16.7516 -13.9434 -245.468 61.0924 -16.7516 61.0924 157.187 GPRESSURE: 607250 -10.7255 -6.97766 -58.0915 138.055 -211.479 -79.4006 21.1993 3.97969 240.081 PRESSAVG: 607250 -8.40877 44.5201 46.5643 44.5201 -70.5705 -48.8215 46.5643 -48.8215 24.84 GPRESSAVG: 607250 -9.67898 45.8053 39.7967 40.6126 -67.0504 -54.1386 44.6587 -61.0053 26.2984 ENERGY: 607250 2878.5467 12321.3425 6496.4721 265.3260 -120578.4178 1457.0911 0.0000 0.0000 32017.9099 -65141.7294 311.7856 -64921.0492 -64920.6639 310.6650 -22.9202 5.9588 460288.6982 -18.0464 -16.8103 PRESSURE: 607300 -143.619 -235.966 -183.903 -235.966 18.6195 -57.2237 -183.903 -57.2237 -68.8392 GPRESSURE: 607300 -110.931 -289.229 -92.8558 -170.605 -12.061 -25.0132 37.2646 -6.17693 -39.3693 PRESSAVG: 607300 40.6447 18.4533 8.91051 18.4533 -39.5089 98.809 8.91051 98.809 -26.8804 GPRESSAVG: 607300 38.0737 16.6444 16.2667 23.3709 -38.8188 101.659 16.4112 110.939 -25.2379 ENERGY: 607300 2856.8962 12482.8060 6540.5209 265.1679 -120631.6028 1487.7738 0.0000 0.0000 31952.2349 -65046.2031 311.1461 -64824.7643 -64823.6444 310.9581 -64.6129 -54.1204 461442.3605 -8.5815 -8.6610 PRESSURE: 607350 48.9768 -118.718 199.267 -118.718 251.479 -232.539 199.267 -232.539 192.24 GPRESSURE: 607350 46.5401 -123.501 196.405 -93.6614 292.602 -133.606 80.8629 -229.717 255.959 PRESSAVG: 607350 -34.9484 11.6098 34.8028 11.6098 67.9285 -63.8958 34.8028 -63.8958 -59.2148 GPRESSAVG: 607350 -29.3545 10.1507 26.3956 13.2249 72.4232 -68.1238 28.3473 -68.24 -65.47 ENERGY: 607350 2883.6062 12560.8482 6505.9977 249.5987 -120801.9470 1582.2676 0.0000 0.0000 32051.1347 -64968.4938 312.1092 -64747.3997 -64745.3400 311.3971 164.2319 198.3671 460012.2050 -8.7449 -7.4671 PRESSURE: 607400 -5.79596 -94.9204 178.561 -94.9204 113.709 294.203 178.561 294.203 -406.508 GPRESSURE: 607400 -95.071 -20.9986 117.945 100.887 118.472 153.077 95.3506 440.434 -265.928 PRESSAVG: 607400 -63.726 -106.5 -0.672484 -106.5 -10.2833 125.115 -0.672484 125.115 110.855 GPRESSAVG: 607400 -64.4385 -101.028 4.54774 -103.631 -2.94554 125.042 -7.15367 122.928 118.765 ENERGY: 607400 2891.2223 12567.8699 6578.1462 265.9894 -120528.4979 1288.9018 0.0000 0.0000 31986.0163 -64950.3520 311.4750 -64723.4489 -64741.0230 312.0318 -99.5317 -80.8424 459741.6560 12.2818 17.1269 PRESSURE: 607450 134.423 56.7925 142.49 56.7925 -92.7981 -126.279 142.49 -126.279 33.3406 GPRESSURE: 607450 176.734 61.6421 182.82 -34.7674 -32.1984 -7.75241 65.91 -136.105 83.0309 PRESSAVG: 607450 95.4082 -60.3733 107.087 -60.3733 8.66144 209.531 107.087 209.531 13.692 GPRESSAVG: 607450 98.3395 -61.1357 95.6596 -58.5113 1.34829 221.854 111.393 217.216 15.793 ENERGY: 607450 2904.2394 12421.4903 6547.0328 258.7917 -120525.2994 1347.4336 0.0000 0.0000 32075.8083 -64970.5034 312.3494 -64752.4574 -64735.0084 312.4793 24.9886 75.8554 460183.3231 39.2539 38.4936 PRESSURE: 607500 178.572 201.23 374.587 201.23 -44.3098 -1.2136 374.587 -1.2136 430.442 GPRESSURE: 607500 282.671 167.546 553.229 150.796 -22.1844 133.411 173.831 1.55074 363.101 PRESSAVG: 607500 -36.1331 39.0458 66.4493 39.0458 -59.865 -32.8235 66.4493 -32.8235 26.013 GPRESSAVG: 607500 -23.0831 25.5279 69.1877 39.1926 -62.8559 -51.6294 72.2144 -25.7034 18.2003 TIMING: 607500 CPU: 2976.44, 0.0279742/step Wall: 2976.44, 0.0279742/step, 1.12285 hours remaining, 81519 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: 607500 2836.3843 12540.7099 6577.6135 256.3807 -120892.1270 1631.2133 0.0000 0.0000 32044.4645 -65005.3608 312.0442 -64782.5739 -64784.1181 312.7129 188.2350 207.8627 459709.5008 -23.3284 -22.5795 PRESSURE: 607550 -241.418 90.39 -46.4053 90.39 -69.2177 101.626 -46.4053 101.626 -71.5634 GPRESSURE: 607550 -209.75 198.243 -20.7447 87.2984 -49.1982 61.5765 31.1786 122.929 -53.5552 PRESSAVG: 607550 -86.3496 85.5552 100.458 85.5552 33.0088 132.467 100.458 132.467 -125.094 GPRESSAVG: 607550 -89.0284 91.5926 104.694 84.9699 29.6545 144.396 91.8885 132.929 -121.455 ENERGY: 607550 2877.9324 12400.8682 6526.1581 259.4778 -120393.4821 1319.6413 0.0000 0.0000 31995.6447 -65013.7596 311.5688 -64790.9889 -64794.6430 311.5522 -127.3998 -104.1677 460042.3221 -59.4781 -60.2763 PRESSURE: 607600 259.607 35.9671 -280.38 35.9671 -245.678 190.921 -280.38 190.921 -434.445 GPRESSURE: 607600 142.025 -12.3397 -247.522 82.2561 -167.899 216.236 -303.346 368.192 -313.025 PRESSAVG: 607600 61.8743 110.12 -42.5599 110.12 12.5346 12.4325 -42.5599 12.4325 -8.01595 GPRESSAVG: 607600 59.5602 117.606 -47.156 120.233 12.8682 11.8082 -36.7516 21.8919 -0.196426 ENERGY: 607600 2862.7754 12334.2570 6545.5820 248.1415 -120581.4550 1480.7138 0.0000 0.0000 31953.4413 -65156.5440 311.1578 -64933.4447 -64936.1863 311.0632 -140.1719 -112.9663 460036.6924 22.1310 24.0773 PRESSURE: 607650 -356.963 73.6591 -124.148 73.6591 321.445 -68.263 -124.148 -68.263 -337.662 GPRESSURE: 607650 -325.639 -57.4941 -71.9072 106.79 276.492 24.5652 -93.6939 -145.439 -311.442 PRESSAVG: 607650 9.93809 121.18 103.779 121.18 49.3735 121.863 103.779 121.863 84.654 GPRESSAVG: 607650 1.84231 116.587 106.828 105.844 45.8901 122.393 91.6662 110.072 86.7212 ENERGY: 607650 2891.6117 12421.6448 6635.6692 246.7279 -120653.2108 1399.0744 0.0000 0.0000 32055.4492 -65003.0336 312.1512 -64782.5342 -64780.0158 311.4230 -124.3934 -120.1964 459146.4989 47.9885 44.8179 PRESSURE: 607700 -143.307 99.3052 16.8728 99.3052 69.7179 270.462 16.8728 270.462 26.7082 GPRESSURE: 607700 -124.992 60.1052 -56.865 269.882 39.3581 222.84 89.3107 236.568 59.0898 PRESSAVG: 607700 30.5335 12.4758 -48.1145 12.4758 70.7079 -15.453 -48.1145 -15.453 -11.0574 GPRESSAVG: 607700 30.2413 7.12351 -44.8852 22.1441 70.2285 -24.339 -32.995 -11.2441 -5.31109 ENERGY: 607700 2839.0076 12496.5932 6609.9745 266.3093 -120394.7678 1324.8743 0.0000 0.0000 31983.0256 -64874.9834 311.4459 -64653.3210 -64653.6116 312.4835 -15.6271 -8.8480 459585.5254 30.0613 31.7195 PRESSURE: 607750 -111.874 -90.6612 286.138 -90.6612 212.194 -1.91172 286.138 -1.91172 408.607 GPRESSURE: 607750 -2.97738 -89.2837 264.279 -167.166 269.986 -13.9982 283.473 -66.3389 314.603 PRESSAVG: 607750 -22.3769 -74.0808 89.4957 -74.0808 -14.4797 189.064 89.4957 189.064 106.388 GPRESSAVG: 607750 -15.1162 -70.4307 83.0406 -77.5171 -9.12011 190.667 81.5002 183.369 97.0577 ENERGY: 607750 2846.1104 12450.5309 6502.6801 279.4549 -120259.2889 1236.1826 0.0000 0.0000 31912.4481 -65031.8819 310.7586 -64812.0875 -64806.3725 311.8771 169.6424 193.8707 460224.4516 23.1773 24.2738 PRESSURE: 607800 347.923 -92.3099 -60.0014 -92.3099 -221.627 -142.765 -60.0014 -142.765 135.112 GPRESSURE: 607800 391.35 -154.101 135.701 -62.0333 -154.014 -181.87 -35.1421 -12.8439 101.394 PRESSAVG: 607800 36.4805 -23.2008 99.5259 -23.2008 -27.73 106.216 99.5259 106.216 -55.5313 GPRESSAVG: 607800 28.5907 -10.6287 118.361 -39.129 -27.2138 107.734 95.0119 104.843 -54.9184 ENERGY: 607800 2843.8464 12463.3579 6545.4449 277.5576 -120650.8332 1449.1923 0.0000 0.0000 31881.4578 -65189.9763 310.4569 -64968.2874 -64972.3410 310.1365 87.1359 112.9101 458792.6928 -15.5936 -17.8472 PRESSURE: 607850 138.515 100.979 -330.771 100.979 -119.858 -357.346 -330.771 -357.346 -181.908 GPRESSURE: 607850 118.78 146.01 -549.175 26.1929 -91.0774 -213.289 -107.209 -320.424 -104.977 PRESSAVG: 607850 44.3319 42.5947 27.0193 42.5947 26.0171 -40.7126 27.0193 -40.7126 24.5083 GPRESSAVG: 607850 30.4992 33.0507 12.3099 43.8173 37.2889 -38.98 32.8507 -44.8278 21.2517 ENERGY: 607850 2895.1491 12436.7760 6547.7450 268.3578 -120497.2671 1334.4371 0.0000 0.0000 31819.2019 -65195.6002 309.8506 -64974.0844 -64976.9412 310.8116 -54.4168 -25.7580 459544.8988 31.6191 29.6800 PRESSURE: 607900 -193.792 154.823 137.755 154.823 -32.5473 199.562 137.755 199.562 -50.7446 GPRESSURE: 607900 -95.8065 167.621 86.715 137.466 -25.2854 150.853 256.448 157.34 -112.072 PRESSAVG: 607900 10.1554 -21.5636 141.256 -21.5636 8.56097 30.7878 141.256 30.7878 -11.7553 GPRESSAVG: 607900 22.2441 -13.984 149.373 -16.8509 -0.995433 25.0273 135.389 42.8653 -17.5565 ENERGY: 607900 2816.6881 12499.2507 6567.6808 253.3448 -120578.4691 1339.0828 0.0000 0.0000 31959.7458 -65142.6761 311.2192 -64922.4328 -64922.8886 310.8066 -92.3612 -77.7212 459005.9112 2.3204 1.2307 PRESSURE: 607950 8.18607 263.573 252.892 263.573 11.9793 -22.9526 252.892 -22.9526 -341.541 GPRESSURE: 607950 -11.9855 319.863 294.118 137.652 1.09958 -5.81758 355.899 -0.618822 -253.785 PRESSAVG: 607950 0.743122 58.8529 127.658 58.8529 49.3777 -9.20699 127.658 -9.20699 12.8449 GPRESSAVG: 607950 -3.30965 58.3952 130.873 43.2803 47.2546 -5.5477 135.562 -26.4641 14.2104 ENERGY: 607950 2898.4585 12461.7870 6581.4388 269.1858 -120555.6274 1300.1773 0.0000 0.0000 31950.0362 -65094.5439 311.1247 -64873.1689 -64878.3533 311.0197 -107.1252 -88.2236 459748.6377 20.9886 19.3851 WRITING COORDINATES TO DCD FILE AT STEP 608000 WRITING COORDINATES TO RESTART FILE AT STEP 608000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 608000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 608000 154.843 165.688 260.111 165.688 300.414 168.407 260.111 168.407 -95.1991 GPRESSURE: 608000 198.707 199.606 293.122 143.157 195.811 132.963 95.7591 65.8133 12.0223 PRESSAVG: 608000 -43.9376 -49.8648 55.8541 -49.8648 63.0464 -30.3959 55.8541 -30.3959 10.9335 GPRESSAVG: 608000 -49.8413 -60.0739 56.0367 -47.0472 65.2528 -34.6536 49.1624 -23.6263 17.6448 TIMING: 608000 CPU: 2990.55, 0.0282322/step Wall: 2990.55, 0.0282322/step, 1.12929 hours remaining, 81669 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: 608000 2783.5673 12432.9943 6526.5782 260.4828 -120605.3761 1449.9483 0.0000 0.0000 32069.0860 -65082.7192 312.2840 -64862.0553 -64862.8770 311.1244 120.0191 135.5134 459176.0721 10.0141 11.0188 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 608000 PRESSURE: 608050 -72.1159 -143.658 -211.629 -143.658 -546.196 -91.1599 -211.629 -91.1599 330.805 GPRESSURE: 608050 16.4256 -21.5488 -150.737 -179.971 -483.238 -73.8427 -314.265 -79.0557 300.353 PRESSAVG: 608050 7.62785 17.056 48.654 17.056 -72.598 60.0075 48.654 60.0075 26.8622 GPRESSAVG: 608050 8.65755 16.3396 43.458 28.0978 -71.4537 57.1157 50.4332 63.7686 23.4215 ENERGY: 608050 2889.9815 12398.3563 6531.0342 270.1520 -120528.6811 1442.5388 0.0000 0.0000 31903.6725 -65092.9458 310.6732 -64872.8658 -64872.7535 310.9587 -95.8355 -55.4863 460007.8509 -12.7026 -13.1249 PRESSURE: 608100 84.0258 -29.0394 132.309 -29.0394 20.7623 101.922 132.309 101.922 -5.23397 GPRESSURE: 608100 192.812 -26.2188 110.679 -193.72 -48.1912 151.923 105.221 62.4207 42.038 PRESSAVG: 608100 41.5436 10.0298 -68.4809 10.0298 3.42627 136.679 -68.4809 136.679 -45.5075 GPRESSAVG: 608100 40.2533 18.5523 -74.4415 -3.56799 1.18365 128.312 -60.894 134.007 -46.0833 ENERGY: 608100 2877.4767 12352.9695 6568.0380 270.7244 -120473.4648 1285.8562 0.0000 0.0000 31890.1464 -65228.2536 310.5415 -65010.8157 -64999.4183 310.4834 33.1847 62.2197 459984.9978 -0.1792 -1.5488 PRESSURE: 608150 184.951 -1.09848 -112.685 -1.09848 -1.90797 162.447 -112.685 162.447 -222.737 GPRESSURE: 608150 224.617 139.373 -220.395 22.6064 28.7444 118.586 17.0677 115.693 -158.303 PRESSAVG: 608150 40.8815 -16.8847 -92.9264 -16.8847 -68.3697 80.7986 -92.9264 80.7986 -54.9079 GPRESSAVG: 608150 47.5621 -14.8022 -93.7889 -18.5573 -65.2178 82.0315 -93.4775 60.2763 -61.1823 ENERGY: 608150 2815.9552 12321.4835 6491.8193 255.2576 -120407.6396 1190.9002 0.0000 0.0000 32081.7037 -65250.5200 312.4068 -65030.7770 -65027.5020 309.9741 -13.2313 31.6861 459923.8681 -27.4653 -26.2793 PRESSURE: 608200 315.185 -219.888 -113.099 -219.888 167.205 -51.6988 -113.099 -51.6988 -32.6889 GPRESSURE: 608200 320.928 -171.454 -232.589 -274.191 232.881 -114.443 -139.234 -105.537 -44.5144 PRESSAVG: 608200 84.4168 60.6055 -21.3538 60.6055 64.896 31.8429 -21.3538 31.8429 53.2591 GPRESSAVG: 608200 74.0143 63.5007 -13.2297 67.2432 57.7715 29.9585 -24.6035 30.9874 62.1395 ENERGY: 608200 2871.9359 12527.2021 6521.6181 269.3235 -120813.3436 1553.9698 0.0000 0.0000 31853.1499 -65216.1443 310.1812 -64990.1675 -65010.5385 310.2178 149.9003 169.7650 459160.9512 67.5240 64.6418 PRESSURE: 608250 13.6048 11.1929 43.4749 11.1929 386.57 16.2048 43.4749 16.2048 307.094 GPRESSURE: 608250 21.9733 100.584 78.633 -112.714 498.707 23.5044 17.1055 -134.215 265.484 PRESSAVG: 608250 39.9312 120.223 -35.67 120.223 12.8079 8.61617 -35.67 8.61617 -30.8259 GPRESSAVG: 608250 41.1139 126.421 -27.5077 110.608 23.3104 13.2335 -46.3376 16.2926 -42.1839 ENERGY: 608250 2890.0760 12586.8884 6552.0081 258.3076 -121046.2964 1674.0514 0.0000 0.0000 32092.4525 -64992.5125 312.5115 -64770.2909 -64774.1854 310.9460 235.7561 262.0548 458959.4431 7.3044 7.4134 PRESSURE: 608300 383.003 -100.352 233.907 -100.352 -193.61 -264.771 233.907 -264.771 395.408 GPRESSURE: 608300 386.608 -63.0088 244.967 -169.672 -195.572 -279.01 -47.4546 -191.985 449.772 PRESSAVG: 608300 34.5906 70.0017 -51.5485 70.0017 94.836 12.6832 -51.5485 12.6832 20.9561 GPRESSAVG: 608300 32.2881 64.6675 -54.5576 72.3977 94.9742 11.6113 -47.0963 5.59462 29.1173 ENERGY: 608300 2904.9243 12494.3710 6555.1880 267.1691 -120703.2564 1524.4410 0.0000 0.0000 32021.0069 -64936.1562 311.8158 -64714.6787 -64714.5162 311.4946 194.9335 213.6029 459503.8025 50.1276 52.1265 PRESSURE: 608350 307.566 74.9285 -4.31553 74.9285 128.049 -60.6015 -4.31553 -60.6015 -204.857 GPRESSURE: 608350 305.173 158.009 -2.12064 24.8605 175.986 -31.7772 -3.92193 -49.2444 -179.564 PRESSAVG: 608350 -22.9029 14.163 129.358 14.163 -92.5188 12.9724 129.358 12.9724 47.7772 GPRESSAVG: 608350 -22.438 -1.36905 124.927 23.2205 -94.5911 10.6256 128.061 15.716 49.4244 ENERGY: 608350 2922.5893 12487.6005 6578.6339 262.3728 -120622.5665 1376.3982 0.0000 0.0000 31997.7755 -64997.1963 311.5895 -64773.0058 -64781.6628 311.2535 76.9189 100.5321 459929.5777 -22.5482 -22.5349 PRESSURE: 608400 -189.082 320.788 70.1658 320.788 216.962 32.0739 70.1658 32.0739 -462.019 GPRESSURE: 608400 -204.379 366.149 7.87566 303.017 151.988 25.7979 21.2445 101.645 -379.672 PRESSAVG: 608400 6.58349 31.8931 77.3295 31.8931 -6.85889 -21.0585 77.3295 -21.0585 -33.4792 GPRESSAVG: 608400 4.15209 42.1293 88.519 39.4486 -0.755576 -13.9656 82.4849 -21.096 -35.6229 ENERGY: 608400 2915.8412 12565.7387 6572.8142 248.4957 -120592.4710 1419.9806 0.0000 0.0000 31919.9086 -64949.6920 310.8313 -64725.7733 -64731.7932 311.8831 -144.7133 -144.0210 460053.3499 -11.2515 -10.7421 PRESSURE: 608450 53.7419 -97.1858 115.33 -97.1858 169.093 -99.2627 115.33 -99.2627 324.95 GPRESSURE: 608450 103.403 -140.161 -2.98202 -143.86 219.825 -125.381 195.126 -145.649 295.746 PRESSAVG: 608450 2.26754 -28.2922 70.8441 -28.2922 19.5742 -33.9789 70.8441 -33.9789 54.8475 GPRESSAVG: 608450 9.77896 -19.6708 73.307 -32.9161 20.1944 -42.094 73.0258 -28.5882 50.4954 ENERGY: 608450 2763.5854 12535.3365 6584.1934 254.5366 -120692.5207 1391.0818 0.0000 0.0000 32219.4750 -64944.3121 313.7484 -64723.4291 -64717.9386 311.9406 182.5947 206.3248 460052.6306 25.5631 26.8229 PRESSURE: 608500 -96.9613 -101.764 12.4432 -101.764 58.6762 -93.1462 12.4432 -93.1462 583.184 GPRESSURE: 608500 -114.851 -189.323 56.1669 -54.6709 101.184 -151.481 42.5896 -38.4883 634.021 PRESSAVG: 608500 -3.87748 -0.116438 -33.2968 -0.116438 19.4519 -74.3089 -33.2968 -74.3089 61.0389 GPRESSAVG: 608500 -15.4781 -5.88343 -31.472 2.72151 16.2482 -69.4381 -42.8324 -74.8622 73.1629 TIMING: 608500 CPU: 3004.6, 0.0280915/step Wall: 3004.6, 0.0280915/step, 1.11976 hours remaining, 81529 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: 608500 2856.5894 12517.0260 6577.6282 263.6410 -120739.9917 1517.1743 0.0000 0.0000 31878.9282 -65129.0045 310.4322 -64907.3093 -64904.1334 312.1092 181.6329 206.7849 459387.7895 25.5378 24.6443 PRESSURE: 608550 172.135 -32.0279 -175.768 -32.0279 -11.2237 145.498 -175.768 145.498 71.4735 GPRESSURE: 608550 198.217 109.994 -141.679 -214.136 9.88164 243.171 -73.9948 124.396 48.3893 PRESSAVG: 608550 0.228671 -13.6287 -23.9435 -13.6287 -32.0753 -20.6989 -23.9435 -20.6989 -75.3901 GPRESSAVG: 608550 3.36817 -12.9497 -32.9748 -35.491 -32.6813 -15.8822 -14.8341 -32.6428 -75.6642 ENERGY: 608550 2907.5698 12426.9973 6516.5940 246.9679 -120558.2408 1239.2781 0.0000 0.0000 31915.8444 -65304.9893 310.7917 -65080.0742 -65088.9553 310.6037 77.4615 85.4959 458334.9166 -35.7456 -34.9924 PRESSURE: 608600 -623.645 -110.085 -67.3026 -110.085 229.25 33.8593 -67.3026 33.8593 -135.977 GPRESSURE: 608600 -391.527 -35.7665 10.6898 -93.3708 133.287 63.4747 -19.1988 86.6575 -161.473 PRESSAVG: 608600 48.0255 -9.59403 14.8841 -9.59403 16.3371 -60.5377 14.8841 -60.5377 -38.3965 GPRESSAVG: 608600 58.914 0.751971 14.6122 0.37645 9.83374 -62.688 14.2193 -59.0416 -44.7063 ENERGY: 608600 2855.5468 12434.1329 6537.5715 270.6960 -120415.4529 1206.1270 0.0000 0.0000 31667.1443 -65444.2343 308.3699 -65226.0353 -65212.7128 309.7462 -176.7906 -139.9046 459201.8636 8.6554 8.0138 PRESSURE: 608650 -247.739 -350.542 -232.189 -350.542 362.009 -260.804 -232.189 -260.804 -277.673 GPRESSURE: 608650 -290.337 -157.901 -361.051 -377.308 343.698 -234.725 -169.054 -365.578 -155.726 PRESSAVG: 608650 45.5056 37.2372 -42.6862 37.2372 62.4765 74.4952 -42.6862 74.4952 9.25113 GPRESSAVG: 608650 33.7575 23.8 -32.496 37.4639 69.5394 72.7014 -38.1506 77.2799 16.3888 ENERGY: 608650 2835.3465 12410.1538 6532.5138 265.9551 -121015.6487 1667.4676 0.0000 0.0000 31942.3197 -65361.8922 311.0495 -65141.9902 -65139.0782 309.8894 -54.4678 -34.1219 458996.6469 39.0777 39.8952 PRESSURE: 608700 98.6351 -83.0608 127.371 -83.0608 -24.3857 78.7394 127.371 78.7394 134.554 GPRESSURE: 608700 188.458 -18.8263 -32.6827 72.7505 7.3055 0.444751 63.9916 153.199 89.4788 PRESSAVG: 608700 -3.36306 -42.2131 17.3261 -42.2131 119.936 -19.3686 17.3261 -19.3686 51.8648 GPRESSAVG: 608700 -2.80902 -30.8407 10.6758 -40.556 115.003 -18.8845 9.26502 -15.059 54.7778 ENERGY: 608700 2869.2455 12362.4542 6569.7844 244.1465 -120772.4475 1468.3557 0.0000 0.0000 31954.4272 -65304.0341 311.1674 -65085.3258 -65078.5246 310.3281 69.6012 95.0808 460070.6949 56.1458 55.6573 PRESSURE: 608750 -322.869 43.5684 -344.676 43.5684 -57.7976 154.338 -344.676 154.338 -233.399 GPRESSURE: 608750 -250.675 81.079 -386.057 100.028 -15.0242 157.864 -348.472 111.805 -210.797 PRESSAVG: 608750 -27.3414 -136.987 -89.6948 -136.987 -91.1556 -40.9173 -89.6948 -40.9173 -31.8731 GPRESSAVG: 608750 -19.0908 -144.294 -78.626 -133.127 -85.778 -36.3634 -99.9776 -59.4772 -41.6358 ENERGY: 608750 2901.3952 12470.4738 6539.4442 258.5994 -120617.3537 1273.8413 0.0000 0.0000 31933.8500 -65239.7498 310.9671 -65021.3033 -65015.7227 309.5225 -204.6884 -158.8319 460115.3625 -50.1234 -48.8349 PRESSURE: 608800 151.559 -90.8994 -92.0817 -90.8994 -19.7867 15.7414 -92.0817 15.7414 -176.284 GPRESSURE: 608800 148.479 -117.831 -77.9155 -109.415 -8.05591 20.6389 1.18682 -18.7316 -127.34 PRESSAVG: 608800 57.8337 51.9364 17.0022 51.9364 36.5264 112.416 17.0022 112.416 -24.6567 GPRESSAVG: 608800 55.8277 53.2101 9.84489 47.444 43.5991 118.334 20.305 122.549 -25.8882 ENERGY: 608800 2880.4204 12505.6295 6578.9664 279.7632 -120374.8800 1121.0633 0.0000 0.0000 31831.5445 -65177.4927 309.9708 -64958.1147 -64949.2174 310.1862 -14.8372 4.3608 458130.4828 23.2345 24.5129 PRESSURE: 608850 136.254 2.3568 -35.8387 2.3568 -250.634 224.533 -35.8387 224.533 -329.388 GPRESSURE: 608850 116.005 -163.059 -53.3874 92.8954 -121.505 198.563 18.4962 180.873 -369.005 PRESSAVG: 608850 -59.2566 34.4437 51.8964 34.4437 23.3277 134.882 51.8964 134.882 -63.0637 GPRESSAVG: 608850 -62.4083 32.5967 40.5288 28.7936 18.5201 129.466 65.8032 134.335 -55.9726 ENERGY: 608850 2890.6699 12579.1984 6582.4196 249.1783 -120348.9828 1101.1002 0.0000 0.0000 31784.8425 -65161.5738 309.5160 -64936.7851 -64945.6320 310.4009 -147.9227 -124.8349 458952.8742 -32.9975 -33.2870 PRESSURE: 608900 145.618 -218.855 492.396 -218.855 -145.487 98.0447 492.396 98.0447 49.6808 GPRESSURE: 608900 246.77 -137.174 560.238 -115.744 -179.652 168.834 329.013 109.875 42.5876 PRESSAVG: 608900 44.9788 -49.578 40.9825 -49.578 20.7684 87.4752 40.9825 87.4752 -29.894 GPRESSAVG: 608900 42.9809 -45.3985 53.0358 -45.6478 16.899 80.7251 33.0161 91.8698 -30.1216 ENERGY: 608900 2886.7816 12509.1892 6621.9241 273.0770 -120881.7052 1347.9989 0.0000 0.0000 31969.9545 -65272.7800 311.3186 -65052.9343 -65040.9453 311.2054 16.6040 36.5684 458154.9004 11.9510 9.9194 PRESSURE: 608950 489.844 -43.8657 301.845 -43.8657 -244.151 -4.58128 301.845 -4.58128 -311.051 GPRESSURE: 608950 380.55 52.6797 464.193 -94.0431 -116.766 7.10562 312.065 22.2491 -251.601 PRESSAVG: 608950 133.654 -26.1669 82.6497 -26.1669 -56.9254 67.7595 82.6497 67.7595 -12.3677 GPRESSAVG: 608950 125.236 -20.9936 79.0245 -17.904 -50.2687 79.1541 79.3825 68.9877 -15.323 ENERGY: 608950 2918.9956 12492.9824 6590.8839 260.0365 -120853.7386 1366.6757 0.0000 0.0000 31990.4327 -65233.7319 311.5180 -65011.8202 -65012.3358 311.1633 -21.7863 4.0611 459399.6489 21.4537 19.8813 WRITING COORDINATES TO DCD FILE AT STEP 609000 WRITING COORDINATES TO RESTART FILE AT STEP 609000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 609000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 609000 -332.206 44.5557 -51.9058 44.5557 43.4722 96.3191 -51.9058 96.3191 -195.901 GPRESSURE: 609000 -174.574 0.0906377 -48.7198 67.0463 69.4763 76.6595 136.693 130.915 -337.976 PRESSAVG: 609000 -10.0952 -36.5457 106.315 -36.5457 60.8274 -20.2795 106.315 -20.2795 -23.2014 GPRESSAVG: 609000 -9.13375 -41.7327 97.0767 -25.4923 61.5578 -25.5732 122.337 -24.0339 -28.6962 TIMING: 609000 CPU: 3018.71, 0.0282198/step Wall: 3018.71, 0.0282198/step, 1.12095 hours remaining, 81649 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: 609000 2963.1347 12393.4085 6609.6750 260.2413 -120881.9019 1562.9793 0.0000 0.0000 31857.5134 -65234.9498 310.2237 -65011.7720 -65016.3530 310.5496 -161.5450 -147.6910 459485.8998 9.1769 7.9093 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 609000 PRESSURE: 609050 83.1191 110.475 290.722 110.475 -546.881 552.534 290.722 552.534 -254.141 GPRESSURE: 609050 -58.8632 190.677 218.128 45.723 -420.391 488.956 252.405 567.105 -189.273 PRESSAVG: 609050 81.0032 4.67741 10.9031 4.67741 -48.8193 36.4533 10.9031 36.4533 -26.3262 GPRESSAVG: 609050 78.4677 10.2888 14.332 -5.84394 -47.2853 32.8545 -1.11822 39.3545 -29.635 ENERGY: 609050 2916.7648 12599.6641 6640.5855 257.6757 -120489.8014 1218.2977 0.0000 0.0000 31672.1958 -65184.6177 308.4191 -64954.2986 -64985.3141 310.9760 -239.3007 -222.8422 459670.9568 1.9526 0.5158 PRESSURE: 609100 -441.662 -232.409 92.2246 -232.409 50.9272 198.241 92.2246 198.241 322.263 GPRESSURE: 609100 -477.414 -84.4772 109.861 -148.151 77.8677 120.261 -64.7386 110.704 345.516 PRESSAVG: 609100 31.6832 -19.5154 56.4538 -19.5154 -16.0848 87.3472 56.4538 87.3472 -0.907088 GPRESSAVG: 609100 25.5307 -8.69852 58.8358 -21.037 -19.2325 89.2025 52.6509 82.6226 11.6505 ENERGY: 609100 2884.3668 12618.5753 6716.8962 245.2141 -120909.7985 1508.9490 0.0000 0.0000 31795.3877 -65140.4094 309.6187 -64915.9812 -64921.4807 310.1085 -22.8239 -18.0101 458776.0943 4.8971 5.9829 PRESSURE: 609150 -210.54 169.572 39.0934 169.572 13.6845 -27.9138 39.0934 -27.9138 -466.345 GPRESSURE: 609150 -125.207 63.4708 45.9322 128.22 -50.7998 176.232 -176.788 -56.8337 -374.304 PRESSAVG: 609150 3.51009 23.7556 122.954 23.7556 10.3766 106.501 122.954 106.501 -2.5672 GPRESSAVG: 609150 7.12556 22.7026 124.234 26.7052 10.5396 109.386 125.674 114.369 -13.5139 ENERGY: 609150 2873.8572 12615.7849 6643.6050 280.2360 -120589.4339 1297.0857 0.0000 0.0000 31781.8456 -65097.0194 309.4869 -64869.8775 -64885.3638 310.7468 -221.0668 -183.4368 459237.0678 3.7732 1.3838 PRESSURE: 609200 -222.003 -196.84 23.6802 -196.84 532.489 114.492 23.6802 114.492 -453.567 GPRESSURE: 609200 -298.968 -206.467 37.1976 -188.828 542.711 162.425 -6.54726 95.3841 -337.043 PRESSAVG: 609200 40.7153 -47.4803 -27.6797 -47.4803 38.9083 49.1225 -27.6797 49.1225 -47.182 GPRESSAVG: 609200 41.7872 -49.1759 -27.9161 -56.5757 39.4581 41.1837 -31.4702 46.2231 -43.0164 ENERGY: 609200 2945.3443 12518.1498 6660.2631 254.3671 -120740.9615 1259.9678 0.0000 0.0000 31904.9287 -65197.9408 310.6854 -64971.7436 -64983.1702 311.4017 -47.6937 -31.0998 458902.6523 10.8139 12.7430 PRESSURE: 609250 -181.932 -331.913 117.727 -331.913 -252.057 -300.546 117.727 -300.546 -16.0103 GPRESSURE: 609250 -240.081 -157.814 172.416 -215.477 -81.5862 -282.207 -31.3637 -283.643 2.71918 PRESSAVG: 609250 16.545 -193.636 -77.3303 -193.636 -44.2278 -66.1299 -77.3303 -66.1299 21.7981 GPRESSAVG: 609250 7.8186 -197.035 -81.9102 -186.082 -38.1629 -62.6683 -78.8599 -68.735 21.1532 ENERGY: 609250 2779.4279 12457.3188 6639.1429 256.6199 -120743.1093 1286.7655 0.0000 0.0000 32130.0650 -65193.7693 312.8778 -64974.5963 -64960.0182 311.2400 -149.9996 -106.3160 458893.7904 -1.9616 -3.0637 PRESSURE: 609300 -117.937 -90.2106 -18.3324 -90.2106 490.444 327.937 -18.3324 327.937 164.682 GPRESSURE: 609300 -31.9708 -50.4982 -19.0468 -54.8154 462.043 279.783 9.93942 298.376 171.923 PRESSAVG: 609300 23.4976 -66.8371 -29.5791 -66.8371 52.8033 84.2486 -29.5791 84.2486 32.224 GPRESSAVG: 609300 33.544 -68.3736 -24.9917 -62.6273 39.9815 75.1177 -26.6916 93.0276 28.4012 ENERGY: 609300 2903.8053 12537.1693 6634.2337 261.9554 -120882.7627 1556.7650 0.0000 0.0000 31809.9036 -65178.9304 309.7601 -64957.4650 -64952.3038 311.5653 179.0630 200.6652 458140.9193 36.1750 33.9756 PRESSURE: 609350 126.217 -42.6109 81.8525 -42.6109 -36.9856 244.107 81.8525 244.107 -284.496 GPRESSURE: 609350 182.882 -90.2999 64.8361 -124.422 -100.285 216.909 254.464 139.742 -191.857 PRESSAVG: 609350 18.3503 -6.87546 64.747 -6.87546 -33.1412 135.999 64.747 135.999 -102.4 GPRESSAVG: 609350 10.1988 -1.88717 61.2563 -17.1417 -35.2847 136.603 71.2762 132.674 -92.9999 ENERGY: 609350 2949.6157 12476.8458 6637.4919 244.1737 -120780.8865 1283.8565 0.0000 0.0000 31955.9548 -65232.9481 311.1823 -65008.3441 -65015.7697 310.3114 -65.0880 -36.4203 460357.6364 -39.0637 -39.3619 PRESSURE: 609400 -375.367 -91.2136 176.59 -91.2136 -242.021 -144.214 176.59 -144.214 -363.86 GPRESSURE: 609400 -401.138 -36.8485 237.387 4.14208 -268.467 -221.78 146.633 -161.902 -233.807 PRESSAVG: 609400 14.4494 -16.2244 93.5951 -16.2244 5.4322 51.1776 93.5951 51.1776 7.07002 GPRESSAVG: 609400 10.6749 -5.22407 98.4969 -16.0202 7.44287 54.2559 90.6631 40.1452 12.0247 ENERGY: 609400 2943.7081 12480.8988 6590.8674 256.9566 -120917.4295 1442.5881 0.0000 0.0000 31881.1836 -65321.2269 310.4542 -65100.3753 -65093.0783 310.1305 -327.0828 -301.1371 459935.2466 8.9839 10.0475 PRESSURE: 609450 -22.8705 46.9864 69.4283 46.9864 67.3111 56.3019 69.4283 56.3019 305.851 GPRESSURE: 609450 52.0519 96.9239 246.601 70.9438 62.2276 41.9627 158.7 68.2285 275.654 PRESSAVG: 609450 7.60555 -44.0677 65.7009 -44.0677 69.8229 -85.4689 65.7009 -85.4689 42.5888 GPRESSAVG: 609450 20.4156 -70.0439 68.7943 -38.6378 64.6976 -98.9767 73.7405 -73.6975 31.2925 ENERGY: 609450 2840.5881 12651.6559 6651.0029 272.2674 -121035.8057 1449.8310 0.0000 0.0000 31882.1952 -65288.2651 310.4640 -65065.0530 -65067.2399 311.1798 116.7638 129.9779 458807.1181 40.0058 38.8019 PRESSURE: 609500 -51.7252 274.209 -318.95 274.209 -69.4742 68.7586 -318.95 68.7586 -372.881 GPRESSURE: 609500 53.4807 330.96 -331.837 232.017 -136.589 105.917 -344.725 25.5078 -288.426 PRESSAVG: 609500 -18.6488 165.03 32.338 165.03 -30.6171 99.1992 32.338 99.1992 -67.1668 GPRESSAVG: 609500 -16.0928 185.197 30.7685 161.357 -23.3426 110.764 28.6533 93.0519 -73.9062 TIMING: 609500 CPU: 3032.82, 0.0282199/step Wall: 3032.82, 0.02822/step, 1.11704 hours remaining, 81516 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: 609500 2920.5532 12612.3658 6624.4465 248.5278 -120718.2516 1230.5096 0.0000 0.0000 31836.8466 -65245.0021 310.0224 -65022.6049 -65022.6017 311.3584 -164.6935 -123.8449 459335.2477 -38.8109 -37.7805 PRESSURE: 609550 24.1363 -74.7092 -25.9894 -74.7092 225.599 311.377 -25.9894 311.377 389.437 GPRESSURE: 609550 12.1253 -60.0536 -155.212 -96.0167 240.775 351.713 6.13298 248.48 425.547 PRESSAVG: 609550 91.6141 -53.2268 -93.3329 -53.2268 -54.7384 19.5794 -93.3329 19.5794 77.3413 GPRESSAVG: 609550 83.062 -57.2872 -92.0464 -61.1199 -53.0713 23.4564 -89.536 21.5858 83.3207 ENERGY: 609550 2907.5392 12489.6419 6589.9404 240.9877 -120776.9398 1388.9069 0.0000 0.0000 32058.9297 -65100.9940 312.1851 -64880.1306 -64877.1802 311.7514 213.0575 226.1488 459195.0562 38.0724 37.7705 PRESSURE: 609600 -340.937 261.619 45.8316 261.619 -324.409 149.636 45.8316 149.636 128.909 GPRESSURE: 609600 -271.395 175.236 28.7254 295.8 -294.779 258.379 21.6177 121.548 98.2122 PRESSAVG: 609600 -54.1579 30.8002 95.8413 30.8002 62.2518 111.996 95.8413 111.996 -8.98661 GPRESSAVG: 609600 -55.587 33.7148 88.7795 40.5067 57.6562 112.069 97.1041 112.042 -7.36974 ENERGY: 609600 2909.7833 12357.1837 6570.2629 241.3772 -120504.9750 1236.6426 0.0000 0.0000 31811.6259 -65378.0994 309.7769 -65155.5182 -65156.7977 310.7851 -178.8120 -155.9874 459696.2387 -0.2976 -1.7669 PRESSURE: 609650 -72.3941 -197.603 180.176 -197.603 98.953 94.9643 180.176 94.9643 238.07 GPRESSURE: 609650 -27.6857 -90.4603 86.7 -114.652 135.39 63.5633 24.6774 157.881 222.007 PRESSAVG: 609650 -49.8512 50.1606 6.49798 50.1606 -11.4136 81.7199 6.49798 81.7199 20.0281 GPRESSAVG: 609650 -43.231 38.6261 7.50262 47.8004 -5.8871 69.5066 -7.66295 83.0884 6.26102 ENERGY: 609650 2910.3667 12426.3144 6562.4175 241.5668 -120736.2084 1352.7115 0.0000 0.0000 31908.7652 -65334.0664 310.7228 -65113.0799 -65110.3731 309.6858 88.2098 109.9037 460363.1545 -13.7456 -14.2857 PRESSURE: 609700 103.678 108.049 -6.71854 108.049 429.89 -74.5235 -6.71854 -74.5235 277.143 GPRESSURE: 609700 63.5505 37.6628 69.4729 111.629 452.81 -105.099 -74.4586 -198.443 383.336 PRESSAVG: 609700 37.1236 -86.0109 44.0726 -86.0109 17.8969 34.0665 44.0726 34.0665 56.4535 GPRESSAVG: 609700 28.5441 -83.7244 44.1292 -92.5486 24.7542 41.4607 44.5431 30.9337 54.3859 ENERGY: 609700 2895.6156 12306.2152 6570.5336 262.7304 -120970.4685 1535.1773 0.0000 0.0000 32093.1032 -65307.0931 312.5178 -65085.8781 -65083.1880 310.6219 270.2370 299.8989 459003.7014 37.1580 35.8948 PRESSURE: 609750 -230.562 10.8916 55.6895 10.8916 195.278 -296.108 55.6895 -296.108 303.2 GPRESSURE: 609750 -163.753 -142.811 175.913 12.7382 137.374 -328.941 53.3193 -213.309 340.122 PRESSAVG: 609750 -28.3207 6.82868 -93.2215 6.82868 13.1482 -122.603 -93.2215 -122.603 35.5099 GPRESSAVG: 609750 -26.3686 10.2335 -93.5006 5.189 6.59753 -125.253 -88.3833 -113.177 37.6767 ENERGY: 609750 2844.3439 12509.4034 6599.3292 283.0385 -120951.9657 1449.5697 0.0000 0.0000 31916.2833 -65349.9977 310.7960 -65128.1730 -65125.2730 310.7337 89.3056 104.5812 459900.6065 6.7792 5.9686 PRESSURE: 609800 53.8879 -66.5605 63.9921 -66.5605 131.982 -39.5095 63.9921 -39.5095 -27.6776 GPRESSURE: 609800 56.318 -50.3992 147.721 8.68282 184.998 -44.909 -3.24791 -74.0486 -0.216728 PRESSAVG: 609800 22.3721 2.0375 155.449 2.0375 -16.4621 55.3748 155.449 55.3748 -28.1878 GPRESSAVG: 609800 21.4776 10.9829 158.913 -5.92157 -12.792 63.6741 150.23 40.4672 -24.3618 ENERGY: 609800 2850.1750 12601.6392 6528.5254 268.2269 -120743.0575 1458.8233 0.0000 0.0000 31820.8028 -65214.8649 309.8662 -64994.5404 -64988.9616 310.4485 52.7308 80.3663 459764.3435 -7.4259 -5.2254 PRESSURE: 609850 277.562 -8.50161 -291.932 -8.50161 -201.351 53.3949 -291.932 53.3949 -468.595 GPRESSURE: 609850 280.192 -53.8294 -117.964 -115.265 -185.26 133.434 -302.638 -29.0063 -400.725 PRESSAVG: 609850 -35.4388 -18.1472 -101.885 -18.1472 54.1624 41.1525 -101.885 41.1525 -66.5842 GPRESSAVG: 609850 -34.5454 -35.162 -105.762 -8.04498 55.5787 43.1053 -93.4586 48.79 -63.5358 ENERGY: 609850 2935.6005 12453.2589 6538.4010 254.7575 -120875.7906 1471.8726 0.0000 0.0000 31892.7955 -65329.1046 310.5673 -65104.9967 -65110.2126 310.6194 -130.7945 -101.9310 459790.3235 -15.9535 -14.1675 PRESSURE: 609900 -140.328 112.403 461.384 112.403 -147 -30.5281 461.384 -30.5281 309.626 GPRESSURE: 609900 -12.8905 166.216 431.642 -11.5079 -95.0667 51.4165 285.73 33.172 213.498 PRESSAVG: 609900 -57.0317 95.1349 47.359 95.1349 49.283 68.6368 47.359 68.6368 3.73746 GPRESSAVG: 609900 -51.7871 109.019 51.7272 83.2128 44.1913 61.1353 35.8303 67.9812 3.27247 ENERGY: 609900 2919.3385 12411.6244 6615.4253 264.6625 -120325.2500 1307.8406 0.0000 0.0000 31647.4424 -65158.9163 308.1781 -64934.8196 -64941.9694 311.3080 7.4325 35.1803 460582.4389 -1.3371 -1.4411 PRESSURE: 609950 194.05 -236.601 -48.9874 -236.601 27.2412 143.798 -48.9874 143.798 73.5619 GPRESSURE: 609950 120.148 -171.064 19.4029 -143.051 147.793 169.776 -139.929 50.027 82.0404 PRESSAVG: 609950 -12.1341 45.5553 78.3748 45.5553 8.53867 92.4629 78.3748 92.4629 -31.5727 GPRESSAVG: 609950 -17.9785 42.2433 70.0822 45.1618 12.5186 94.6024 85.249 82.958 -28.9392 ENERGY: 609950 2905.6083 12381.6522 6562.9797 272.8770 -120854.1986 1525.7701 0.0000 0.0000 32045.0193 -65160.2921 312.0496 -64941.8229 -64929.1667 310.5159 98.2845 116.6606 459619.6977 -11.7227 -11.4664 WRITING COORDINATES TO DCD FILE AT STEP 610000 WRITING COORDINATES TO RESTART FILE AT STEP 610000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 610000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 610000 -620.93 -108.816 -151.612 -108.816 25.1526 47.9165 -151.612 47.9165 -208.299 GPRESSURE: 610000 -594.13 -48.7752 26.8878 -134.4 79.6147 -44.0198 -141.785 201.817 -254.025 PRESSAVG: 610000 -124.743 -126.373 34.0655 -126.373 22.3685 55.7954 34.0655 55.7954 54.8323 GPRESSAVG: 610000 -121.347 -133.563 39.2116 -131.86 13.7771 49.227 41.7463 66.6813 55.9171 TIMING: 610000 CPU: 3047.01, 0.028374/step Wall: 3047.01, 0.028374/step, 1.1192 hours remaining, 81547 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: 610000 2919.6605 12419.1835 6625.1569 246.7740 -120809.5823 1429.7904 0.0000 0.0000 32023.5653 -65145.4517 311.8407 -64926.1378 -64916.9466 311.5757 -268.0254 -256.1802 459316.6576 -15.8474 -17.2176 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 610000 PRESSURE: 610050 -212.508 -331.14 204.826 -331.14 -375.18 -59.2305 204.826 -59.2305 -57.6248 GPRESSURE: 610050 -210.01 -348.446 156.26 -265.797 -276.351 -55.5102 209.975 -94.193 -86.7111 PRESSAVG: 610050 11.4879 -191.193 186.343 -191.193 11.9508 1.68573 186.343 1.68573 -69.7905 GPRESSAVG: 610050 16.8246 -178.636 184.411 -189.967 5.39284 2.3871 171.68 5.89689 -67.9632 ENERGY: 610050 2922.5353 12436.3230 6605.2103 274.1564 -120644.4051 1295.9941 0.0000 0.0000 31945.2059 -65164.9800 311.0776 -64946.1627 -64933.5427 310.9093 -215.1045 -191.0242 459636.1836 -15.4506 -15.2486 PRESSURE: 610100 -108.402 50.9408 -195.698 50.9408 -1.61135 50.631 -195.698 50.631 76.3488 GPRESSURE: 610100 -44.7646 156.067 -221.476 -21.924 73.6042 57.2456 -55.1778 -8.79657 -15.8766 PRESSAVG: 610100 -10.6412 47.4968 78.8166 47.4968 -13.66 85.2273 78.8166 85.2273 54.0062 GPRESSAVG: 610100 -8.13876 42.765 81.4204 40.8999 -16.7664 81.8513 91.2533 73.9462 50.7726 ENERGY: 610100 2846.8166 12396.8430 6599.3268 273.0995 -120757.0606 1329.9809 0.0000 0.0000 31886.6517 -65424.3422 310.5074 -65201.2078 -65205.1408 310.9721 -11.2217 4.3210 459291.4045 9.9017 8.6225 PRESSURE: 610150 -110.756 -160.386 236.87 -160.386 35.3272 -145.964 236.87 -145.964 -25.4579 GPRESSURE: 610150 -117.402 -189.198 164.038 -116.53 54.1307 -21.0004 176.597 -120.48 58.6926 PRESSAVG: 610150 44.364 34.6391 -40.7846 34.6391 -67.6269 117.072 -40.7846 117.072 -41.8441 GPRESSAVG: 610150 42.328 31.5426 -36.6431 41.4761 -57.5258 123.124 -55.9429 116.836 -50.5979 ENERGY: 610150 2861.2301 12402.1471 6527.3431 261.7230 -120559.3393 1283.4907 0.0000 0.0000 31712.1351 -65511.2701 308.8080 -65290.0059 -65291.3316 309.7635 -33.6288 -1.5262 459894.2189 -21.7023 -21.9319 PRESSURE: 610200 274.891 -100.03 83.4402 -100.03 -248.751 -187.704 83.4402 -187.704 -150.825 GPRESSURE: 610200 361.182 -47.3325 -45.6595 -141.446 -247.126 -193.268 231.983 -207.136 -125.024 PRESSAVG: 610200 -20.3164 -67.6692 59.5199 -67.6692 -43.2163 39.2853 59.5199 39.2853 -17.4438 GPRESSAVG: 610200 -25.0706 -59.7913 54.3063 -77.5139 -42.2557 27.9179 70.4172 42.2569 -11.6129 ENERGY: 610200 2853.8841 12421.6090 6560.8871 252.2880 -120986.6911 1474.1075 0.0000 0.0000 31867.4707 -65556.4447 310.3207 -65333.1679 -65342.6332 309.3325 -41.5620 -3.6561 458727.1929 -26.9921 -26.3131 PRESSURE: 610250 86.1867 59.0148 -166.255 59.0148 50.9627 92.355 -166.255 92.355 -42.7073 GPRESSURE: 610250 275.415 10.5337 -199.689 -42.4162 -50.0264 20.791 -129.649 93.6378 -70.3366 PRESSAVG: 610250 -76.0098 4.78055 -8.21761 4.78055 17.8758 71.8917 -8.21761 71.8917 15.2498 GPRESSAVG: 610250 -63.4249 10.3792 -1.28242 -3.16722 13.4958 64.9517 -15.4607 77.5848 3.78392 ENERGY: 610250 2792.2318 12330.5459 6553.7596 263.6044 -120735.1934 1385.3794 0.0000 0.0000 31710.1415 -65699.5310 308.7886 -65479.6859 -65477.5119 309.6097 31.4807 51.6840 460226.5848 -14.2948 -15.3817 PRESSURE: 610300 -165.161 47.8463 -262.468 47.8463 110.338 137.666 -262.468 137.666 -134.454 GPRESSURE: 610300 -259.795 111.345 -249.399 37.8733 198.158 176.525 -148.02 109.536 -44.9725 PRESSAVG: 610300 -59.076 31.2886 -56.9607 31.2886 -7.4435 23.9442 -56.9607 23.9442 -15.328 GPRESSAVG: 610300 -69.4874 19.0557 -55.4943 42.6848 -7.34686 23.8705 -50.4603 15.277 -4.1676 ENERGY: 610300 2924.2034 12329.3753 6518.8395 269.2713 -121003.7413 1565.4087 0.0000 0.0000 31777.2056 -65619.4375 309.4417 -65401.0093 -65393.4494 309.3044 -63.0923 -35.5363 460121.4801 -27.2825 -27.0006 PRESSURE: 610350 -213.974 -228.001 -151.669 -228.001 28.0583 85.1599 -151.669 85.1599 -652.664 GPRESSURE: 610350 -198.486 -132.736 -131.387 -264.827 -17.9224 99.64 -152.371 72.3803 -550.899 PRESSAVG: 610350 12.9057 35.7977 -100.976 35.7977 58.5176 -57.1052 -100.976 -57.1052 126.77 GPRESSAVG: 610350 7.57573 38.7158 -94.794 28.2468 66.7469 -55.1665 -109.663 -55.3217 126.848 ENERGY: 610350 2835.1617 12294.0057 6497.3159 256.6272 -120671.6264 1344.0839 0.0000 0.0000 31836.7646 -65607.6674 310.0216 -65392.2825 -65374.9820 309.2290 -279.5267 -255.7692 460538.0781 66.0646 67.0568 LDB: TIME 3064.54 LOAD: AVG 2.56707 MAX 2.68077 PROXIES: TOTAL 426 MAXPE 7 MAXPATCH 8 None 0.655512 LDB: TIME 3064.54 LOAD: AVG 2.56707 MAX 2.61835 PROXIES: TOTAL 446 MAXPE 9 MAXPATCH 9 Refine 0.655512 PRESSURE: 610400 -95.2491 126.126 52.6196 126.126 228.213 -61.6781 52.6196 -61.6781 441.203 GPRESSURE: 610400 -31.9227 61.3242 -31.7644 172.109 305.263 -218.473 210.563 -4.70372 350.074 PRESSAVG: 610400 52.49 -150.702 -188.384 -150.702 30.191 149.975 -188.384 149.975 22.5416 GPRESSAVG: 610400 62.8769 -157.758 -184.144 -139.886 20.1279 143.698 -179.359 150.827 24.8688 ENERGY: 610400 2871.8044 12357.2786 6459.6039 270.8054 -121013.1234 1460.0227 0.0000 0.0000 31853.9483 -65739.6602 310.1890 -65522.2134 -65514.1887 309.1347 191.3889 207.8046 459318.9706 35.0742 35.9579 PRESSURE: 610450 408.601 -15.6863 -34.5489 -15.6863 29.522 -160.392 -34.5489 -160.392 412.128 GPRESSURE: 610450 429.848 -21.1454 130.841 -49.8199 17.7543 -103.844 -122.249 -166.58 428.52 PRESSAVG: 610450 -33.8113 -16.1446 71.4528 -16.1446 44.3341 33.4053 71.4528 33.4053 -28.8531 GPRESSAVG: 610450 -26.3897 -2.4575 69.9004 -22.5167 36.4506 31.6969 51.0674 25.8921 -32.8348 ENERGY: 610450 2872.1045 12389.8829 6475.4701 256.6576 -121221.8401 1657.5548 0.0000 0.0000 31882.0225 -65688.1477 310.4624 -65466.2122 -65474.4744 310.1579 283.4171 292.0408 458054.4704 -6.1101 -7.5913 PRESSURE: 610500 -41.9065 -148.86 189.959 -148.86 555.475 -7.40123 189.959 -7.40123 579.093 GPRESSURE: 610500 -63.985 -18.6751 256.867 -187.593 584.776 -25.0734 316.718 -68.3565 692.814 PRESSAVG: 610500 33.6451 60.7123 -93.369 60.7123 -13.7538 -52.6225 -93.369 -52.6225 99.3458 GPRESSAVG: 610500 21.2788 59.8831 -87.8979 57.8089 -4.99716 -45.0373 -74.1119 -49.1441 102.542 TIMING: 610500 CPU: 3061.27, 0.0285349/step Wall: 3061.27, 0.0285349/step, 1.12158 hours remaining, 81521 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: 610500 2821.6562 12518.3266 6488.8868 259.9413 -121441.4147 1857.2390 0.0000 0.0000 31736.4637 -65758.9012 309.0449 -65539.1584 -65536.0828 309.8465 364.2206 404.5350 457762.7570 39.7457 39.6080 PRESSURE: 610550 -30.8839 -34.9457 32.4579 -34.9457 -434.539 77.5644 32.4579 77.5644 -17.9687 GPRESSURE: 610550 -38.6739 -47.0482 5.36478 36.2185 -373.471 -125.328 43.6548 131.57 -13.37 PRESSAVG: 610550 52.7423 106.468 119.536 106.468 1.09752 41.9544 119.536 41.9544 -3.504 GPRESSAVG: 610550 50.3739 108.538 111.215 114.699 3.42551 47.7932 117.535 33.8581 -2.52541 ENERGY: 610550 2793.9131 12442.2762 6525.4747 263.7518 -120740.5495 1236.8809 0.0000 0.0000 31707.9710 -65770.2818 308.7675 -65550.5266 -65545.1203 308.5394 -161.1305 -141.8383 459386.6407 16.7786 17.0913 PRESSURE: 610600 -157.22 -111.378 -22.7082 -111.378 -401.165 223.544 -22.7082 223.544 -115.764 GPRESSURE: 610600 -144.429 -66.6495 -43.3488 -48.9167 -392.647 61.8284 -30.0946 162.698 -43.5022 PRESSAVG: 610600 9.28418 58.0065 61.9884 58.0065 -36.2178 148.851 61.9884 148.851 67.7927 GPRESSAVG: 610600 19.7858 57.2509 66.1829 49.4974 -40.8802 135.012 57.7809 159.453 65.5356 ENERGY: 610600 2868.3253 12443.5871 6477.3113 265.3838 -120776.7206 1194.3489 0.0000 0.0000 31750.8478 -65776.9165 309.1850 -65554.1741 -65559.9945 309.0077 -224.7163 -193.5260 459679.6880 13.6197 14.8137 PRESSURE: 610650 127.152 88.2623 137.335 88.2623 -123.195 157.546 137.335 157.546 -166.904 GPRESSURE: 610650 113.115 -139.69 103.632 66.3537 -58.8051 85.5366 2.1852 220.208 -131.093 PRESSAVG: 610650 -4.39772 117.783 -41.1568 117.783 -24.323 30.5298 -41.1568 30.5298 -58.545 GPRESSAVG: 610650 -2.04473 113.69 -29.0719 122.284 -28.6951 29.8288 -56.9955 24.479 -58.3274 ENERGY: 610650 2879.2868 12321.2878 6513.9810 261.9551 -120982.1569 1460.6402 0.0000 0.0000 31602.5405 -65942.4655 307.7408 -65724.3549 -65716.2691 307.8218 -54.3159 -25.5946 459127.6548 -29.0886 -29.6891 PRESSURE: 610700 156.285 9.01293 112.871 9.01293 -44.9395 247.497 112.871 247.497 142.238 GPRESSURE: 610700 89.5699 -60.2846 28.0173 82.8568 -24.6362 338.598 169.06 394.932 241.348 PRESSAVG: 610700 -65.8439 85.1202 -58.5029 85.1202 67.5826 95.651 -58.5029 95.651 8.44558 GPRESSAVG: 610700 -63.6319 85.4699 -77.0103 94.7195 65.241 104.1 -44.1482 101.959 8.29429 ENERGY: 610700 2845.9158 12382.9382 6473.4120 285.2260 -121015.4459 1495.5422 0.0000 0.0000 31599.6008 -65932.8110 307.7122 -65711.5049 -65715.8017 307.9127 84.5277 102.0939 459379.9947 3.3948 3.3011 PRESSURE: 610750 -10.8113 -105.286 -129.343 -105.286 -68.8936 499.223 -129.343 499.223 210.803 GPRESSURE: 610750 86.9118 -80.2597 -159.017 -241.403 -87.9296 435.369 -107.674 524.345 191.414 PRESSAVG: 610750 1.28414 22.0671 -11.7638 22.0671 -62.0332 145.659 -11.7638 145.659 60.9966 GPRESSAVG: 610750 -10.6623 11.9454 -11.8075 22.0268 -52.118 144.445 -12.7368 144.631 54.961 ENERGY: 610750 2851.9561 12301.9464 6533.4634 261.1838 -120849.4172 1338.3235 0.0000 0.0000 31733.3444 -65829.1996 309.0146 -65609.0383 -65611.1039 308.3193 43.6993 63.4652 459114.6372 0.0825 -2.6064 PRESSURE: 610800 -240.536 387.563 -209.042 387.563 -277.556 174.558 -209.042 174.558 -632.553 GPRESSURE: 610800 -313.461 341.725 -140.345 337.286 -223.864 92.6313 -343.922 199.116 -476.346 PRESSAVG: 610800 79.2795 -51.5599 -1.75163 -51.5599 13.1326 91.2934 -1.75163 91.2934 -13.0735 GPRESSAVG: 610800 82.9196 -51.4856 9.57281 -55.0208 4.07727 84.2984 -11.2792 85.1117 -4.82123 ENERGY: 610800 2862.4956 12514.8098 6552.8377 257.0700 -121189.0973 1426.2719 0.0000 0.0000 31887.3588 -65688.2536 310.5143 -65468.4367 -65468.9791 309.5141 -383.5483 -337.8902 458562.2948 26.4462 27.3919 PRESSURE: 610850 -412.59 57.0223 79.136 57.0223 121.127 -88.5572 79.136 -88.5572 202.118 GPRESSURE: 610850 -267.737 149.276 34.6245 73.3182 10.2721 -37.2199 6.3774 -135.839 229.159 PRESSAVG: 610850 2.0345 -11.9736 -91.6776 -11.9736 -66.0489 15.6549 -91.6776 15.6549 -42.7543 GPRESSAVG: 610850 2.86028 0.145215 -105.424 -25.1146 -60.6403 19.2259 -84.5846 22.3705 -45.3421 ENERGY: 610850 2825.1530 12527.3131 6551.4026 279.0823 -120762.2004 1389.2647 0.0000 0.0000 31639.6858 -65550.2988 308.1025 -65329.3013 -65334.7986 309.8594 -29.7814 -9.4353 460164.7107 -35.5896 -34.3741 PRESSURE: 610900 51.7036 146.948 -54.7347 146.948 -3.83576 11.0937 -54.7347 11.0937 -158.169 GPRESSURE: 610900 86.0534 124.666 -56.3092 261.393 -12.9907 8.119 -36.0092 -162.281 -171.601 PRESSAVG: 610900 -27.3694 17.0934 -50.7596 17.0934 -38.5938 39.377 -50.7596 39.377 21.2177 GPRESSAVG: 610900 -27.6804 2.12887 -53.5678 8.22052 -33.4348 48.9142 -52.5293 38.598 13.1331 ENERGY: 610900 2890.2204 12397.3274 6505.7062 274.8425 -120632.4045 1372.9707 0.0000 0.0000 31677.5470 -65513.7903 308.4712 -65294.5737 -65291.7022 308.9778 -36.7670 -32.8461 461002.8284 -14.9152 -15.9940 PRESSURE: 610950 83.5281 -312.645 31.614 -312.645 -357.272 -124.024 31.614 -124.024 -95.1458 GPRESSURE: 610950 -30.8558 -213.916 164.274 -165.842 -247.077 -182.898 9.24223 -115.379 -61.4298 PRESSAVG: 610950 52.2862 -107.767 -93.4432 -107.767 -14.0453 -192.581 -93.4432 -192.581 -10.901 GPRESSAVG: 610950 51.9169 -94.7555 -82.1943 -85.5257 -13.2209 -205.24 -98.4362 -190.736 -5.7151 ENERGY: 610950 2944.3347 12440.1129 6579.6238 267.4460 -121112.3209 1464.0649 0.0000 0.0000 31907.8717 -65508.8668 310.7141 -65281.9759 -65306.6566 309.6289 -122.9631 -113.1208 459287.5716 9.1133 10.9936 WRITING COORDINATES TO DCD FILE AT STEP 611000 WRITING COORDINATES TO RESTART FILE AT STEP 611000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 611000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 611000 396.007 -154.981 161.778 -154.981 7.60325 340.11 161.778 340.11 269.839 GPRESSURE: 611000 467.395 -272.828 174.739 -172.357 79.9693 281.855 101.093 249.212 274.685 PRESSAVG: 611000 -51.9405 -34.1476 -20.78 -34.1476 12.8391 43.7953 -20.78 43.7953 7.43697 GPRESSAVG: 611000 -44.7726 -42.6876 -23.8948 -44.8873 15.8553 39.8236 -14.5804 45.0224 8.05067 TIMING: 611000 CPU: 3075.63, 0.0287135/step Wall: 3075.63, 0.0287135/step, 1.12461 hours remaining, 81551 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: 611000 2823.7273 12400.3695 6589.2796 275.4974 -121207.2872 1651.1001 0.0000 0.0000 32031.1357 -65436.1776 311.9144 -65219.3913 -65202.4616 310.3738 224.4832 274.0164 459386.6682 -10.5548 -6.9555 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 611000 PRESSURE: 611050 -135.708 -138.9 33.5086 -138.9 -58.3857 -100.121 33.5086 -100.121 105.229 GPRESSURE: 611050 -159.222 -45.2674 71.3451 -74.7458 -23.1522 -150.876 55.1604 -16.0585 167.861 PRESSAVG: 611050 46.6214 -98.0613 -6.87566 -98.0613 -29.7322 71.7049 -6.87566 71.7049 62.1827 GPRESSAVG: 611050 54.3292 -88.2751 -11.4113 -99.108 -40.0564 78.5135 -1.81364 65.2182 70.2187 ENERGY: 611050 2821.4629 12567.4420 6573.4936 277.5490 -121052.5712 1426.5389 0.0000 0.0000 31977.6141 -65408.4707 311.3932 -65184.8863 -65191.4147 310.8336 -29.6213 -4.8376 460149.4283 26.3573 28.1638 PRESSURE: 611100 61.8173 3.23104 -169.272 3.23104 242.903 48.4544 -169.272 48.4544 101.024 GPRESSURE: 611100 83.5211 35.6589 -176.965 12.5888 285.595 232.588 -231.312 -98.9177 141.811 PRESSAVG: 611100 -56.9749 48.0048 -44.0791 48.0048 -55.296 -31.3155 -44.0791 -31.3155 12.9393 GPRESSAVG: 611100 -54.6903 36.582 -43.3054 50.6743 -48.1195 -34.4501 -50.685 -25.5882 9.92173 ENERGY: 611100 2874.0288 12342.0102 6533.2644 272.2296 -120848.6088 1499.8500 0.0000 0.0000 32049.7245 -65277.5013 312.0954 -65058.6636 -65046.3820 310.9144 135.2480 170.3092 460189.1810 -33.1105 -30.9627 PRESSURE: 611150 59.7792 17.1337 34.6015 17.1337 168.247 175.061 34.6015 175.061 2.6495 GPRESSURE: 611150 85.7783 -29.8408 113.779 -71.6073 146.329 330.922 191.53 237.326 10.0599 PRESSAVG: 611150 33.0342 -31.1722 4.5145 -31.1722 10.3393 98.7449 4.5145 98.7449 62.0733 GPRESSAVG: 611150 35.5274 -22.4056 12.122 -29.5867 12.3848 106.763 8.77691 94.6709 55.0747 ENERGY: 611150 2895.6479 12480.5614 6572.8334 268.2468 -121023.3960 1611.9820 0.0000 0.0000 31974.1166 -65220.0078 311.3592 -64992.0200 -65015.3167 311.0303 76.8918 80.7222 460119.6173 35.1489 34.3290 PRESSURE: 611200 383.563 -65.2994 13.1525 -65.2994 -170.103 5.12227 13.1525 5.12227 291.249 GPRESSURE: 611200 391.472 -122.604 0.808814 17.8974 -73.3319 -77.1164 29.2085 71.341 257.315 PRESSAVG: 611200 24.7499 -79.1435 17.1241 -79.1435 50.1886 78.693 17.1241 78.693 -8.89095 GPRESSAVG: 611200 20.472 -83.0455 9.79849 -78.5704 53.084 81.7915 21.4468 77.4288 -10.9443 ENERGY: 611200 2887.1533 12508.4168 6598.8457 265.3546 -121060.7690 1467.7836 0.0000 0.0000 31995.5541 -65337.6608 311.5679 -65112.1989 -65120.6931 311.0899 168.2364 191.8186 460209.3874 22.0159 20.8706 PRESSURE: 611250 245.296 -192.304 50.2384 -192.304 -74.3557 69.8723 50.2384 69.8723 76.0253 GPRESSURE: 611250 253.36 -260.337 -17.5883 -128.57 -95.377 18.8019 204.12 238.027 172.384 PRESSAVG: 611250 41.6726 0.427838 -49.7825 0.427838 21.9513 37.419 -49.7825 37.419 -47.8664 GPRESSAVG: 611250 42.955 8.50333 -47.6729 -10.2949 20.0158 30.4016 -48.7177 45.5034 -47.6832 ENERGY: 611250 2966.1992 12401.3882 6581.6917 284.5701 -121024.6504 1520.3195 0.0000 0.0000 31861.3750 -65409.1066 310.2613 -65185.8709 -65186.4339 310.1654 82.3218 110.1223 459576.4344 5.2525 5.0959 PRESSURE: 611300 -154.538 224.832 -143.641 224.832 -206.132 -2.45343 -143.641 -2.45343 -338.198 GPRESSURE: 611300 -91.8763 133.075 -187.401 262.586 -249.21 67.1181 -169.346 125.543 -236.375 PRESSAVG: 611300 24.9404 65.9596 -111.381 65.9596 -8.32768 139.577 -111.381 139.577 -31.5349 GPRESSAVG: 611300 24.5698 67.2056 -107.741 76.2056 -7.44404 145.206 -111.284 130.4 -29.1804 ENERGY: 611300 2950.9350 12579.2696 6554.5294 272.1139 -120798.9666 1256.8916 0.0000 0.0000 31798.9916 -65386.2354 309.6538 -65161.9719 -65171.0661 310.5923 -232.9564 -192.4870 459378.2038 -4.9741 -4.0182 PRESSURE: 611350 13.1558 67.331 67.8091 67.331 224.425 98.004 67.8091 98.004 -515.909 GPRESSURE: 611350 75.1857 50.1018 -140.709 100.024 102.693 -20.0174 10.7381 211.09 -349.36 PRESSAVG: 611350 -17.502 -66.1373 -144.985 -66.1373 -46.8751 12.1645 -144.985 12.1645 -90.5374 GPRESSAVG: 611350 -23.0553 -61.8266 -137.371 -68.7204 -50.8223 17.3753 -146.445 17.8052 -84.2982 ENERGY: 611350 2826.9691 12457.7799 6575.4773 264.3601 -120851.6820 1475.3905 0.0000 0.0000 31872.6964 -65379.0086 310.3715 -65159.1286 -65150.9861 310.0134 -92.7762 -57.1605 459327.7893 -51.6382 -52.7253 PRESSURE: 611400 -153.81 38.4831 -120.075 38.4831 -197.449 280.112 -120.075 280.112 362.772 GPRESSURE: 611400 -151.059 28.4318 -55.4559 94.1577 -125.348 272.599 -120.697 275.967 317.101 PRESSAVG: 611400 73.4512 125.126 -11.648 125.126 5.13719 29.2849 -11.648 29.2849 -19.476 GPRESSAVG: 611400 74.1252 123.074 -16.158 115.241 7.66146 25.3552 -3.73537 25.7119 -21.9257 ENERGY: 611400 2916.9674 12569.0228 6552.8497 264.9052 -121101.5753 1582.0201 0.0000 0.0000 31878.7073 -65337.1027 310.4301 -65114.8067 -65116.8518 310.6541 3.8376 13.5645 459404.1858 19.7041 19.9537 PRESSURE: 611450 -277.02 39.0844 -56.6232 39.0844 -236.038 115.652 -56.6232 115.652 -449.61 GPRESSURE: 611450 -246.164 44.6477 -217.268 119.326 -301.343 167.116 -105.535 67.8258 -333.685 PRESSAVG: 611450 -106.612 -24.2846 103.1 -24.2846 -10.6154 35.543 103.1 35.543 -96.1476 GPRESSAVG: 611450 -101.625 -29.4468 105.713 -7.48567 -13.3552 32.1198 98.0475 30.3598 -98.6186 ENERGY: 611450 2911.1665 12475.9278 6528.2297 265.4091 -120713.5453 1364.1098 0.0000 0.0000 31785.8762 -65382.8263 309.5261 -65162.3632 -65154.3698 310.4356 -320.8893 -293.7306 459516.4189 -71.1251 -71.1996 PRESSURE: 611500 19.8406 108.045 -3.74425 108.045 55.9369 -117.51 -3.74425 -117.51 594.215 GPRESSURE: 611500 98.0344 137.242 -63.8144 48.7258 108.728 -141.746 -70.1019 -127.343 533.066 PRESSAVG: 611500 -8.97219 -30.8042 -215.952 -30.8042 -58.461 72.7118 -215.952 72.7118 15.5441 GPRESSAVG: 611500 -17.2575 -31.2017 -210.096 -36.7824 -48.6995 71.0628 -215.283 68.1033 16.3165 TIMING: 611500 CPU: 3089.74, 0.0282151/step Wall: 3089.74, 0.0282151/step, 1.10117 hours remaining, 81524 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: 611500 2882.9696 12502.4074 6564.0482 260.9887 -120844.5770 1454.1486 0.0000 0.0000 31803.9580 -65376.0564 309.7022 -65150.9677 -65159.3111 310.5818 223.3310 246.6096 458876.2813 -17.2964 -16.5468 PRESSURE: 611550 159.757 -19.8849 -206.082 -19.8849 -586.553 9.45579 -206.082 9.45579 -237.12 GPRESSURE: 611550 113.944 37.3529 -131.09 4.45206 -519.602 -67.3743 27.6102 73.5167 -194.94 PRESSAVG: 611550 -22.4772 77.6294 -111.942 77.6294 -55.3695 -23.9131 -111.942 -23.9131 10.5865 GPRESSAVG: 611550 -14.0512 84.4666 -119.973 88.4284 -56.0444 -19.2927 -104.576 -2.48289 9.97209 ENERGY: 611550 2884.4435 12545.5513 6543.8832 265.8966 -120484.8029 1015.7136 0.0000 0.0000 31863.8550 -65365.4598 310.2855 -65141.0092 -65148.9564 311.2649 -221.3052 -200.1995 459514.3791 -22.4201 -20.0412 PRESSURE: 611600 -535.726 -111.809 -91.4907 -111.809 -164.781 146.125 -91.4907 146.125 421.599 GPRESSURE: 611600 -477.653 -143.959 -155.024 -42.3035 -46.7676 135.477 -98.2094 -27.2072 394.444 PRESSAVG: 611600 -61.8581 -22.9478 -151.328 -22.9478 -60.7207 61.1935 -151.328 61.1935 -36.0908 GPRESSAVG: 611600 -64.2577 -18.5321 -141.266 -23.9034 -57.1154 57.4174 -163.526 51.3549 -32.9762 ENERGY: 611600 2985.4901 12486.1776 6593.0843 273.0878 -121112.4600 1472.3362 0.0000 0.0000 31875.4943 -65426.7896 310.3988 -65200.9295 -65215.9956 310.6096 -92.9693 -43.3254 459739.2522 -52.8899 -51.4498 PRESSURE: 611650 -115.602 55.0144 -275.771 55.0144 -369.781 -305.082 -275.771 -305.082 206.379 GPRESSURE: 611650 -117.96 154.284 -334.688 151.158 -257.35 -155.501 -282.803 -224.359 169.265 PRESSAVG: 611650 -157.872 71.203 -19.8441 71.203 -27.7 5.83819 -19.8441 5.83819 -48.5092 GPRESSAVG: 611650 -142.689 67.9037 -26.1636 69.97 -37.9893 18.021 -14.0252 -1.7537 -52.5413 ENERGY: 611650 2862.2509 12528.2234 6602.7329 268.1865 -120791.4368 1367.1864 0.0000 0.0000 31874.6611 -65288.1956 310.3907 -65068.1346 -65059.1585 311.0188 -93.0016 -68.6816 461027.1018 -78.0270 -77.7399 PRESSURE: 611700 -229.13 -28.9172 401.073 -28.9172 -8.61956 5.92665 401.073 5.92665 -265.429 GPRESSURE: 611700 -289.974 26.3411 306.041 -61.6669 112.584 -59.5792 425.284 146.465 -252.7 PRESSAVG: 611700 38.7682 106.21 -124.252 106.21 -2.3439 -37.4514 -124.252 -37.4514 34.3145 GPRESSAVG: 611700 22.7137 108.617 -120.477 106.157 2.09393 -47.2049 -132.652 -23.1636 45.1508 ENERGY: 611700 2909.4327 12670.1224 6558.4011 273.7752 -120926.2480 1474.0722 0.0000 0.0000 31848.9975 -65191.4470 310.1408 -64967.3971 -64976.8243 310.8014 -167.7260 -143.3634 459769.2184 23.5796 23.3195 PRESSURE: 611750 355.194 -250.14 51.727 -250.14 -106.906 83.3941 51.727 83.3941 364.519 GPRESSURE: 611750 374.217 -339.655 64.0023 -277.312 -66.2014 5.97163 7.96552 214.107 382.792 PRESSAVG: 611750 67.006 -50.908 14.3979 -50.908 -91.0664 6.03221 14.3979 6.03221 52.0864 GPRESSAVG: 611750 66.6969 -43.8303 23.1044 -64.6331 -93.3637 5.84973 8.2258 -5.04344 46.0498 ENERGY: 611750 2829.1713 12407.6794 6552.3589 275.8218 -120721.1893 1382.2665 0.0000 0.0000 32143.8731 -65130.0184 313.0122 -64909.0505 -64901.5354 311.2954 204.2687 230.2694 459241.7332 9.3420 6.4610 PRESSURE: 611800 -88.3498 182.829 238.891 182.829 640.054 68.8838 238.891 68.8838 -135.947 GPRESSURE: 611800 8.8555 88.8582 335.154 117.318 653.06 28.8327 92.3282 41.483 -198.688 PRESSAVG: 611800 17.6736 -17.1186 78.7144 -17.1186 58.4013 49.2104 78.7144 49.2104 42.1504 GPRESSAVG: 611800 24.5615 -31.431 66.5557 -9.92809 57.0871 44.5143 82.2231 56.3521 37.622 ENERGY: 611800 2949.2687 12566.3247 6542.9274 263.6904 -120916.7291 1589.4571 0.0000 0.0000 31899.7214 -65105.3394 310.6347 -64878.4088 -64889.3038 311.8126 138.5859 154.4092 458136.8718 39.4084 39.7569 PRESSURE: 611850 -133.681 -85.7628 -271.052 -85.7628 -557.914 -274.881 -271.052 -274.881 -109.944 GPRESSURE: 611850 -164.598 -22.1721 -257.348 -101.822 -534.449 -347.859 -106.955 -240.79 -34.5387 PRESSAVG: 611850 64.9884 11.1298 25.2926 11.1298 63.5091 63.3863 25.2926 63.3863 83.2603 GPRESSAVG: 611850 64.8704 14.239 26.2521 13.6374 60.7918 63.6103 36.4487 67.3026 84.7146 ENERGY: 611850 2956.2519 12502.4279 6592.8335 251.3672 -120799.8655 1429.3523 0.0000 0.0000 31896.7946 -65170.8380 310.6062 -64946.4775 -64944.8632 311.9237 -267.1799 -244.5286 459548.8126 70.5859 70.1256 PRESSURE: 611900 311.58 76.0408 -78.5102 76.0408 -35.9507 233.183 -78.5102 233.183 430.136 GPRESSURE: 611900 351.048 14.092 -98.3624 47.4044 86.9094 136.584 -85.4294 103.866 347.247 PRESSAVG: 611900 38.6074 87.8434 -8.35617 87.8434 -43.7465 135.743 -8.35617 135.743 -52.1701 GPRESSAVG: 611900 36.3724 78.6995 -5.07473 79.8642 -43.45 136.137 -18.8024 130.354 -47.735 ENERGY: 611900 2874.4567 12413.9212 6499.1906 243.1850 -121057.1026 1685.6883 0.0000 0.0000 32080.1053 -65260.5554 312.3913 -65039.7190 -65025.8292 311.0531 235.2552 261.7347 459460.7202 -19.1031 -18.2709 PRESSURE: 611950 -213.525 -150.912 -256.944 -150.912 210.211 92.1578 -256.944 92.1578 106.293 GPRESSURE: 611950 -144.375 -58.2352 -203.577 -64.106 115.551 45.2727 -237.829 118.231 189.872 PRESSAVG: 611950 27.1442 -14.3316 -104.848 -14.3316 -39.6259 3.9675 -104.848 3.9675 -65.5433 GPRESSAVG: 611950 26.9985 -1.58472 -101.099 -20.5138 -40.5616 7.7526 -104.637 3.98105 -66.6162 ENERGY: 611950 2967.9785 12533.8994 6551.8251 244.9392 -120686.1585 1489.4387 0.0000 0.0000 31754.9971 -65143.0806 309.2254 -64916.4169 -64929.7958 310.4211 34.3262 53.6827 460417.5261 -26.0083 -26.7264 WRITING COORDINATES TO DCD FILE AT STEP 612000 WRITING COORDINATES TO RESTART FILE AT STEP 612000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 612000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 612000 -213.458 410.994 82.8698 410.994 122.161 251.699 82.8698 251.699 -37.0801 GPRESSURE: 612000 -200.525 186.628 9.85373 372.899 77.7706 244.615 100.738 192.677 39.4022 PRESSAVG: 612000 -73.2175 51.1984 -19.0339 51.1984 -43.9489 17.0495 -19.0339 17.0495 76.1586 GPRESSAVG: 612000 -56.4411 51.9567 -21.8122 60.3314 -48.2903 18.9812 -12.5148 18.9556 68.3415 TIMING: 612000 CPU: 3103.83, 0.0281717/step Wall: 3103.83, 0.0281717/step, 1.09557 hours remaining, 81548 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: 612000 2838.0270 12384.7574 6569.8060 250.5713 -120666.8418 1317.1174 0.0000 0.0000 32047.7125 -65258.8501 312.0758 -65034.1620 -65041.2986 310.7075 -42.7923 -27.7840 460332.2028 -13.6692 -12.1299 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 612000 PRESSURE: 612050 -140.796 -111.866 -278.388 -111.866 24.5756 208.084 -278.388 208.084 -172.589 GPRESSURE: 612050 -88.0568 -46.4451 -319.756 -197.04 -5.14111 257.051 -221.231 118.531 -89.068 PRESSAVG: 612050 83.0182 28.1575 -30.6881 28.1575 -13.5239 11.2895 -30.6881 11.2895 -24.0844 GPRESSAVG: 612050 76.7776 22.842 -38.6204 24.5879 -8.45029 7.69801 -30.6931 -7.66441 -21.7457 ENERGY: 612050 2868.5491 12528.1677 6567.7225 262.7034 -120676.3007 1454.1968 0.0000 0.0000 31704.4523 -65290.5090 308.7332 -65066.8923 -65074.7384 310.8863 -96.2698 -60.7553 459554.9924 15.1366 15.5272 PRESSURE: 612100 93.1164 -191.225 14.0917 -191.225 -509.923 303.903 14.0917 303.903 -270.879 GPRESSURE: 612100 94.3199 -260.257 -67.5669 -208.29 -464.097 385.149 20.5137 489.131 -249.424 PRESSAVG: 612100 64.7681 -65.9563 -107.668 -65.9563 -31.3842 60.7674 -107.668 60.7674 -63.7222 GPRESSAVG: 612100 61.8342 -60.5888 -101.42 -67.3609 -27.8584 66.7444 -108.152 67.6754 -64.1839 ENERGY: 612100 2893.5272 12557.2013 6576.0594 244.4583 -120795.4749 1299.8022 0.0000 0.0000 31953.3168 -65271.1098 311.1566 -65050.9372 -65042.5830 311.3582 -229.2284 -206.4004 459519.6167 -10.1127 -10.0694 PRESSURE: 612150 -124.144 312.801 193.775 312.801 250.359 245.595 193.775 245.595 -18.6008 GPRESSURE: 612150 -98.9331 290.448 198.601 306.607 291.467 212.848 186.239 252.373 -19.1932 PRESSAVG: 612150 -30.7939 -43.4879 -30.1889 -43.4879 -11.1919 10.9689 -30.1889 10.9689 39.3386 GPRESSAVG: 612150 -28.5665 -50.3326 -37.1184 -44.6259 -12.7648 9.4067 -33.9034 13.5725 43.389 ENERGY: 612150 2943.7038 12571.5502 6537.7278 250.8872 -121028.6021 1482.8314 0.0000 0.0000 31997.9686 -65243.9331 311.5914 -65020.5728 -65022.0905 312.0390 35.8713 57.7801 458840.3099 -0.8824 0.6859 PRESSURE: 612200 -335.054 -247.743 -4.32286 -247.743 -22.4762 53.2959 -4.32286 53.2959 37.6887 GPRESSURE: 612200 -239.161 -285.133 130.258 -76.623 -23.6386 79.2804 26.7372 39.2987 17.3836 PRESSAVG: 612200 61.5144 -50.8102 150.88 -50.8102 102.739 1.15026 150.88 1.15026 38.2125 GPRESSAVG: 612200 61.6327 -38.8962 158.059 -43.4174 108.594 -1.16629 144.674 -7.6914 35.2957 ENERGY: 612200 2937.3498 12525.1416 6536.8689 254.4764 -120834.0893 1355.7256 0.0000 0.0000 31847.9681 -65376.5589 310.1307 -65154.8956 -65149.8563 311.0627 -106.6138 -81.8052 459797.6629 67.4887 68.5075 PRESSURE: 612250 49.5704 1.81718 106.409 1.81718 -88.0106 -252.352 106.409 -252.352 -338.975 GPRESSURE: 612250 91.5356 -137.548 114.378 3.7277 -151.671 -158.539 72.1327 -242.302 -245.969 PRESSAVG: 612250 -17.5695 -42.7048 15.1397 -42.7048 -119.742 11.549 15.1397 11.549 -37.8328 GPRESSAVG: 612250 -17.1825 -48.5872 16.1162 -43.8812 -121.878 11.6537 28.1612 19.2442 -33.3102 ENERGY: 612250 2932.9684 12480.8393 6589.1667 255.5538 -120830.1929 1288.8749 0.0000 0.0000 32012.2043 -65270.5856 311.7301 -65044.5909 -65058.3350 310.8782 -125.8050 -102.0348 459548.9421 -58.3814 -57.4568 PRESSURE: 612300 -370.665 -111.9 164.424 -111.9 -89.9026 218.738 164.424 218.738 552.881 GPRESSURE: 612300 -314.202 90.1345 147.975 59.132 -120.202 52.8838 31.2924 351.634 564.772 PRESSAVG: 612300 -76.398 35.9335 44.5768 35.9335 -69.2402 -27.614 44.5768 -27.614 30.0019 GPRESSAVG: 612300 -81.0959 33.5068 43.2671 36.2492 -64.1928 -25.3405 32.4943 -26.7624 31.4663 ENERGY: 612300 2820.2526 12428.6860 6513.9122 258.1627 -120774.4644 1260.8740 0.0000 0.0000 32194.5640 -65298.0129 313.5058 -65077.7076 -65071.8069 311.5814 30.7711 43.4559 458958.5453 -38.5454 -37.9408 PRESSURE: 612350 -179.584 92.5027 -26.6651 92.5027 144.607 -62.8131 -26.6651 -62.8131 -36.7385 GPRESSURE: 612350 -77.7997 46.3333 -85.7804 39.7878 4.92963 -10.4507 3.49203 -60.1569 73.697 PRESSAVG: 612350 -43.3368 -41.0018 -52.9874 -41.0018 91.141 88.2404 -52.9874 88.2404 111.37 GPRESSAVG: 612350 -39.2905 -38.1571 -60.8374 -40.716 90.4734 83.6541 -51.3008 90.6701 107.996 ENERGY: 612350 2823.8473 12558.1064 6506.9368 259.9197 -120493.5056 1245.5455 0.0000 0.0000 31941.3424 -65157.8075 311.0400 -64933.4192 -64943.5169 311.2935 -23.9052 0.2756 458825.5839 53.0580 53.0597 PRESSURE: 612400 -372.278 275.683 154.256 275.683 76.9151 133.022 154.256 133.022 -122.668 GPRESSURE: 612400 -372.412 277.073 178.997 130.031 158.725 53.2747 209.38 28.8045 -163.433 PRESSAVG: 612400 12.1766 27.8568 17.4757 27.8568 34.4923 -8.60204 17.4757 -8.60204 -79.1978 GPRESSAVG: 612400 19.6727 24.3262 22.6698 24.9648 31.2164 -13.225 15.2048 -8.60951 -79.3439 ENERGY: 612400 2905.6727 12487.6715 6470.0634 247.6377 -120536.5763 1247.8883 0.0000 0.0000 32042.9978 -65134.6449 312.0299 -64914.0226 -64910.4484 311.3845 -139.3436 -125.7065 459473.5801 -10.8430 -9.4850 PRESSURE: 612450 83.7311 -308.463 5.8836 -308.463 63.3371 76.5647 5.8836 76.5647 231.51 GPRESSURE: 612450 181.352 -201.576 -68.1472 -240.863 155.568 -12.6015 -16.819 26.678 184.688 PRESSAVG: 612450 -66.4712 -124.466 15.0171 -124.466 4.27004 79.7399 15.0171 79.7399 72.2052 GPRESSAVG: 612450 -71.9239 -127.415 13.6473 -115.617 10.5341 83.7301 26.3831 70.6858 74.2208 ENERGY: 612450 2848.1169 12352.1323 6544.0653 262.8165 -120471.8218 1247.0332 0.0000 0.0000 32021.8914 -65195.7662 311.8244 -64977.1026 -64966.7095 310.3792 126.1928 173.8695 459165.9731 3.3347 4.2770 PRESSURE: 612500 -463.483 -447.929 -129.162 -447.929 190.379 -273.326 -129.162 -273.326 162.994 GPRESSURE: 612500 -409.968 -517.618 -190.597 -280.391 150.279 -383.01 -178.04 -219.81 201.572 PRESSAVG: 612500 -15.2235 -4.3928 64.6425 -4.3928 72.4064 15.866 64.6425 15.866 -43.2596 GPRESSAVG: 612500 -9.76401 2.53116 73.8256 -2.87619 72.8025 17.6362 50.7591 11.5897 -44.4773 TIMING: 612500 CPU: 3117.83, 0.0280162/step Wall: 3117.83, 0.0280162/step, 1.08563 hours remaining, 81519 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: 612500 2858.6572 12456.7531 6540.9735 262.0431 -120701.5466 1141.9977 0.0000 0.0000 32047.7823 -65393.3397 312.0765 -65173.3542 -65167.9625 310.2765 -36.7032 -19.3723 459025.3954 4.6411 6.1870 PRESSURE: 612550 28.5042 -194.356 -260.033 -194.356 -75.3752 49.4734 -260.033 49.4734 448.479 GPRESSURE: 612550 140.852 -206.002 -215.35 -119.378 -31.5367 182.584 -195.732 140.819 313.947 PRESSAVG: 612550 142.667 -86.5293 12.7554 -86.5293 -2.09503 -59.3983 12.7554 -59.3983 -31.0241 GPRESSAVG: 612550 137.414 -99.3766 1.82078 -82.6614 -3.84135 -58.4465 7.18061 -46.5067 -24.8592 ENERGY: 612550 2842.7671 12356.2989 6556.1375 272.8289 -120817.0840 1376.1053 0.0000 0.0000 31887.5457 -65525.4006 310.5161 -65305.6912 -65300.6030 309.8196 133.8692 141.0873 458247.7526 36.5159 36.2379 PRESSURE: 612600 166.609 150.369 -360.242 150.369 420.522 62.0321 -360.242 62.0321 -15.6817 GPRESSURE: 612600 202.042 171.516 -387.974 38.0901 349.271 38.4745 -220.829 195.426 102.813 PRESSAVG: 612600 -58.6393 -11.5901 -128.651 -11.5901 -91.5248 69.1926 -128.651 69.1926 -81.8887 GPRESSAVG: 612600 -58.7689 -0.108598 -115.272 -23.3733 -85.8343 67.9212 -128.744 70.5331 -89.9884 ENERGY: 612600 2895.5188 12349.6519 6488.0847 248.0271 -120903.2477 1380.6781 0.0000 0.0000 32011.6107 -65529.6763 311.7243 -65312.8908 -65299.9744 309.4853 190.4830 218.0417 457477.8990 -77.3509 -78.1972 PRESSURE: 612650 15.3879 -168.978 -227.407 -168.978 172.793 179.916 -227.407 179.916 2.13269 GPRESSURE: 612650 25.3844 -7.82984 -416.162 -173.595 186.67 179.416 -168.511 87.6858 70.5358 PRESSAVG: 612650 3.23066 44.69 -143.666 44.69 46.839 31.5732 -143.666 31.5732 -67.9476 GPRESSAVG: 612650 1.24975 42.5544 -151.253 51.4076 48.7233 25.5533 -132.602 21.5969 -61.4028 ENERGY: 612650 2772.2920 12500.7547 6531.9707 268.6438 -120712.8534 1194.6853 0.0000 0.0000 31908.2744 -65536.2326 310.7180 -65314.7507 -65316.9326 310.2736 63.4378 94.1969 458490.1618 -5.9593 -3.8099 PRESSURE: 612700 284.544 -253.597 -432.238 -253.597 -124.533 -26.3028 -432.238 -26.3028 -147.715 GPRESSURE: 612700 320.982 -168.233 -476.855 -243.911 -135.978 55.0307 -323.581 -139.186 -137.311 PRESSAVG: 612700 2.33571 -59.3352 -121.003 -59.3352 -57.9584 -125.986 -121.003 -125.986 67.6805 GPRESSAVG: 612700 2.02281 -57.114 -123.984 -55.9795 -65.9631 -114.289 -119.758 -126.549 70.3116 ENERGY: 612700 2831.6380 12398.8754 6553.9716 270.5386 -120648.9358 1367.0417 0.0000 0.0000 31815.1890 -65411.6815 309.8115 -65190.8594 -65191.4503 310.2386 4.0984 15.8977 459434.1022 4.0193 2.1238 PRESSURE: 612750 470.186 63.0536 169.182 63.0536 -101.414 237.568 169.182 237.568 -192.815 GPRESSURE: 612750 474.086 23.1537 103.595 56.3786 91.8266 205.125 207.637 327.939 -282.776 PRESSAVG: 612750 -60.8467 -33.3088 -73.0833 -33.3088 -83.212 -24.2107 -73.0833 -24.2107 -24.303 GPRESSAVG: 612750 -59.0732 -39.6118 -74.9885 -37.2501 -85.414 -28.8954 -71.0988 -8.8925 -34.6962 ENERGY: 612750 2902.8813 12478.4114 6571.5835 257.7547 -121002.9771 1502.3602 0.0000 0.0000 31825.1078 -65464.8782 309.9081 -65246.7741 -65236.4910 310.3280 58.6524 94.3788 458811.7283 -56.1206 -59.7278 PRESSURE: 612800 316.363 -178.382 162.025 -178.382 -321.963 95.4573 162.025 95.4573 -14.8909 GPRESSURE: 612800 81.8091 -171.214 211.006 -150.865 -164.198 -0.676526 267.877 12.3406 83.3091 PRESSAVG: 612800 55.7743 16.5225 36.3525 16.5225 -0.417839 48.0364 36.3525 48.0364 12.6238 GPRESSAVG: 612800 34.4954 11.5213 44.4944 20.0236 7.61505 49.5213 22.1374 41.6876 23.5644 ENERGY: 612800 2875.9527 12496.9896 6515.4139 257.3038 -120924.5125 1445.1837 0.0000 0.0000 32006.0682 -65327.6004 311.6703 -65105.9570 -65109.7422 310.5955 -6.8301 0.3066 458866.3908 22.6601 21.8916 PRESSURE: 612850 -375.978 -145.139 -98.9682 -145.139 271.658 -20.999 -98.9682 -20.999 141.014 GPRESSURE: 612850 -274.813 -241.405 -10.8025 -161.589 273.784 10.8688 -50.0712 37.6625 66.0165 PRESSAVG: 612850 -58.6363 -113.82 -63.2587 -113.82 1.91504 38.0629 -63.2587 38.0629 -24.2378 GPRESSAVG: 612850 -54.9542 -114.463 -63.6516 -98.7177 4.59755 40.3978 -57.066 24.2981 -37.3773 ENERGY: 612850 2866.6654 12541.8963 6512.6948 269.2900 -120913.3206 1275.0868 0.0000 0.0000 32107.0892 -65340.5980 312.6540 -65120.1620 -65113.5968 311.5964 12.2316 21.6627 458877.1670 -26.9863 -29.2447 PRESSURE: 612900 -677.783 163.99 121.337 163.99 -296.225 -191.832 121.337 -191.832 -154.566 GPRESSURE: 612900 -639.336 200.688 153.073 110.249 -232.304 -294.575 118.014 -248.439 -161.742 PRESSAVG: 612900 21.5633 97.8484 -62.1553 97.8484 1.22965 -6.81705 -62.1553 -6.81705 -107.356 GPRESSAVG: 612900 25.8698 102.981 -57.3817 81.3759 -3.37741 -18.8626 -69.3045 -0.70001 -105.955 ENERGY: 612900 2921.3896 12380.5015 6552.7934 267.1378 -120543.6779 1117.3091 0.0000 0.0000 31987.2675 -65317.2790 311.4872 -65093.6278 -65101.4907 310.7362 -376.1911 -344.4606 459865.1547 -28.1878 -27.8209 PRESSURE: 612950 149.892 56.7706 -115.477 56.7706 -60.8016 -229.424 -115.477 -229.424 -497.45 GPRESSURE: 612950 109.186 217.216 -127.149 109.806 64.1622 -183.86 -233.871 -246.654 -494.729 PRESSAVG: 612950 55.6993 21.8567 3.91463 21.8567 83.745 -132.227 3.91463 -132.227 -44.673 GPRESSAVG: 612950 50.2749 17.0196 -11.4172 35.4101 79.7119 -128.218 15.0554 -133.586 -42.1679 ENERGY: 612950 2917.1931 12565.8619 6534.8220 282.2163 -120826.0598 1296.6579 0.0000 0.0000 31948.9246 -65280.3840 311.1138 -65057.4386 -65063.3715 311.1704 -136.1197 -107.1269 459012.4184 31.5904 29.2730 WRITING COORDINATES TO DCD FILE AT STEP 613000 WRITING COORDINATES TO RESTART FILE AT STEP 613000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 613000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 613000 378.325 -210.977 48.3921 -210.977 132.444 -10.702 48.3921 -10.702 104.731 GPRESSURE: 613000 473.057 -198.147 39.9145 -284.934 107.376 -80.5764 115.478 88.906 195.016 PRESSAVG: 613000 -43.3627 96.8105 18.4723 96.8105 -52.0306 -47.4385 18.4723 -47.4385 -97.5185 GPRESSAVG: 613000 -40.3866 101.033 8.86142 89.973 -54.0858 -40.3863 17.9922 -53.1465 -101.384 TIMING: 613000 CPU: 3131.95, 0.0282266/step Wall: 3131.95, 0.0282265/step, 1.08986 hours remaining, 81544 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: 613000 2912.8271 12414.7244 6537.3527 273.0740 -121109.0754 1681.7679 0.0000 0.0000 31994.3462 -65294.9831 311.5562 -65075.2908 -65071.8935 310.8483 205.1667 258.4832 459339.4586 -64.3040 -65.2855 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 613000 PRESSURE: 613050 -280.508 12.9257 -188.523 12.9257 138.068 14.3827 -188.523 14.3827 145.125 GPRESSURE: 613050 -174.713 -53.6247 -22.4806 61.8814 30.0476 18.7218 -245.52 155.72 235.655 PRESSAVG: 613050 -66.8473 22.32 -158.067 22.32 23.7141 -82.1053 -158.067 -82.1053 37.3784 GPRESSAVG: 613050 -69.3306 10.2568 -130.337 22.3965 24.9113 -86.533 -165.924 -78.7156 38.1535 ENERGY: 613050 2853.7310 12423.4894 6559.6985 275.3801 -120863.9068 1563.9149 0.0000 0.0000 31904.0898 -65283.6030 310.6773 -65056.7708 -65079.9770 310.4424 0.8949 30.3298 459630.9238 -1.9183 -2.0886 PRESSURE: 613100 18.392 120.49 34.5658 120.49 270.381 243.7 34.5658 243.7 221.712 GPRESSURE: 613100 72.2233 287.692 -53.5792 162.286 367.234 191.346 -48.2099 214.418 182.216 PRESSAVG: 613100 -12.4864 26.5632 -166.892 26.5632 5.30682 3.42599 -166.892 3.42599 -52.5845 GPRESSAVG: 613100 -12.5307 40.4129 -175.519 31.0385 2.04183 0.0517526 -160.663 15.8648 -53.4008 ENERGY: 613100 2848.5022 12424.7180 6541.5785 255.4411 -120770.4775 1469.4238 0.0000 0.0000 31951.3864 -65279.4274 311.1378 -65056.0094 -65063.3936 310.1528 170.1618 207.2245 460312.8166 -19.9214 -21.2966 PRESSURE: 613150 163.815 231.645 -322.445 231.645 342.24 51.0901 -322.445 51.0901 234.302 GPRESSURE: 613150 215.588 187.176 -341.137 255.331 280.877 -108.656 -203.186 23.4084 258.577 PRESSAVG: 613150 -50.1096 190.486 -123.238 190.486 22.4655 13.5102 -123.238 13.5102 -20.7693 GPRESSAVG: 613150 -51.8709 178.723 -115.014 193.221 21.4005 11.6475 -122.571 3.96993 -17.5035 ENERGY: 613150 2855.6443 12526.7678 6543.6509 271.6668 -121055.4208 1667.2491 0.0000 0.0000 31960.8988 -65229.5432 311.2304 -65006.9197 -65013.5147 310.4737 246.7859 251.6804 459130.7877 -16.1378 -15.9913 PRESSURE: 613200 -133.396 -52.3308 240.82 -52.3308 300.27 -238.82 240.82 -238.82 -178.727 GPRESSURE: 613200 -107.259 7.51423 389.111 26.1864 390.492 -279.534 230.824 77.898 -225.035 PRESSAVG: 613200 15.1011 35.3443 -55.582 35.3443 21.5934 -47.482 -55.582 -47.482 72.8997 GPRESSAVG: 613200 13.0601 35.1024 -53.821 38.7426 28.188 -37.5488 -48.1701 -46.8486 65.6398 ENERGY: 613200 2846.2250 12409.7330 6613.2612 272.0342 -120618.0926 1444.4329 0.0000 0.0000 31643.7307 -65388.6755 308.1419 -65163.5105 -65177.0354 310.7643 -3.9512 19.3996 459683.9489 36.5314 35.6293 PRESSURE: 613250 -704.623 -24.4266 107.85 -24.4266 -519.029 83.2519 107.85 83.2519 -28.3396 GPRESSURE: 613250 -571.987 -27.3417 24.9762 -144.957 -467.401 58.6107 168.277 115.363 -59.9676 PRESSAVG: 613250 -24.2879 -37.0516 -39.3059 -37.0516 4.08037 -11.6761 -39.3059 -11.6761 -3.04236 GPRESSAVG: 613250 -27.3815 -36.6855 -36.9591 -61.1057 0.696005 -16.4073 -42.6345 -13.5643 4.94898 ENERGY: 613250 2945.6803 12386.7224 6585.0236 274.4145 -120551.6518 1227.2302 0.0000 0.0000 31742.4816 -65390.0992 309.1035 -65168.0950 -65172.0563 309.9041 -417.3306 -366.4519 459549.6575 -7.7500 -7.2455 PRESSURE: 613300 -83.9114 385.462 -184.305 385.462 133.35 452.225 -184.305 452.225 25.1575 GPRESSURE: 613300 -75.7782 276.597 -199.697 470.216 170.043 396.536 -245.459 416.65 54.3326 PRESSAVG: 613300 -53.4354 -58.0867 101.216 -58.0867 70.7317 52.002 101.216 52.002 53.4465 GPRESSAVG: 613300 -41.6988 -64.6221 88.5201 -50.9753 66.812 57.529 110.215 43.8596 47.2665 ENERGY: 613300 2860.7448 12397.8761 6531.8712 257.4422 -121017.2545 1503.5132 0.0000 0.0000 31922.9841 -65542.8228 310.8612 -65323.2719 -65316.9463 309.5588 24.8655 49.5324 459029.2532 23.5810 24.1266 PRESSURE: 613350 -231.031 -45.9704 -6.23574 -45.9704 -151.21 -202.948 -6.23574 -202.948 217.473 GPRESSURE: 613350 -56.8202 -3.32712 -92.07 -12.7867 -188.519 -124.84 -158.247 -211.946 163.337 PRESSAVG: 613350 55.1883 5.78421 -14.2532 5.78421 -51.6943 -12.4407 -14.2532 -12.4407 -78.5403 GPRESSAVG: 613350 51.4314 9.93978 -21.3846 16.7655 -48.0807 -16.4439 -22.8106 -10.5621 -79.0056 ENERGY: 613350 2827.0965 12441.9923 6507.5613 260.8034 -120784.7070 1456.4067 0.0000 0.0000 31746.4879 -65544.3589 309.1425 -65319.8786 -65333.7111 309.2187 -54.9225 -27.3341 459845.1775 -25.0154 -25.2183 PRESSURE: 613400 255.253 -71.1438 -233.754 -71.1438 365.71 150.407 -233.754 150.407 174.823 GPRESSURE: 613400 176.961 -219.669 -251.654 -91.6872 403.362 162.935 -96.705 96.6346 285.72 PRESSAVG: 613400 10.7787 -8.18507 11.3632 -8.18507 63.1354 27.6138 11.3632 27.6138 61.404 GPRESSAVG: 613400 3.21482 -15.716 11.8371 -12.303 62.8819 25.9202 16.5535 16.8347 67.1772 ENERGY: 613400 2901.9390 12537.0704 6534.2712 272.7260 -120960.3072 1313.5914 0.0000 0.0000 31826.5262 -65574.1830 309.9219 -65353.0163 -65350.8358 309.8265 265.2619 288.6811 458654.6631 45.1061 44.4247 PRESSURE: 613450 -455.051 -30.0571 -89.2798 -30.0571 -139.835 -89.4296 -89.2798 -89.4296 -202.908 GPRESSURE: 613450 -355.826 156.256 -171.118 -62.4446 -191.785 -49.6705 -184.228 -33.8881 -182.118 PRESSAVG: 613450 118.684 47.5422 60.3413 47.5422 -53.5051 51.1411 60.3413 51.1411 2.55521 GPRESSAVG: 613450 121.247 52.4505 76.2754 53.4708 -57.8982 56.1265 58.4231 50.6323 0.91194 ENERGY: 613450 2878.4757 12485.6175 6559.5311 263.4622 -120692.5299 1296.4204 0.0000 0.0000 31592.0433 -65616.9797 307.6386 -65393.7729 -65397.6189 309.8099 -265.9312 -243.2431 459004.3537 22.5781 21.4204 PRESSURE: 613500 -263.468 -146.291 103.508 -146.291 308.244 -153.537 103.508 -153.537 80.6973 GPRESSURE: 613500 -161.227 -22.6841 186.401 -252.728 287.799 -79.6965 116.975 -166.312 37.2647 PRESSAVG: 613500 -98.1008 14.7898 -12.6562 14.7898 23.9619 44.557 -12.6562 44.557 -12.7322 GPRESSAVG: 613500 -100.415 14.2726 -9.66145 2.63061 27.2695 51.0798 -22.0795 39.3558 -18.0144 TIMING: 613500 CPU: 3146.02, 0.0281393/step Wall: 3146.02, 0.0281393/step, 1.08258 hours remaining, 81534 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: 613500 2896.5430 12508.0555 6540.4830 259.5112 -120840.0413 1351.9470 0.0000 0.0000 31666.6316 -65616.8699 308.3649 -65396.0726 -65394.1555 309.0940 41.8245 54.6120 458067.3185 -28.9571 -30.3865 PRESSURE: 613550 -308.453 -140.419 -145.846 -140.419 -306.716 -336.909 -145.846 -336.909 -292.789 GPRESSURE: 613550 -299.558 -118.752 -175.256 -50.5734 -301.751 -311.542 -185.249 -358.027 -275.468 PRESSAVG: 613550 54.6951 -45.6474 6.17005 -45.6474 113.072 -89.2463 6.17005 -89.2463 -123.547 GPRESSAVG: 613550 58.5091 -45.6471 11.0907 -40.8143 101.636 -96.3242 9.35059 -81.5655 -117.793 ENERGY: 613550 2911.4713 12427.4815 6578.6830 251.0603 -120724.5813 1226.2426 0.0000 0.0000 31605.8493 -65723.7932 307.7730 -65504.6842 -65497.5487 308.9600 -302.6529 -292.2592 458287.0735 14.7401 14.1174 PRESSURE: 613600 339.676 158.962 -325.862 158.962 -120.684 18.3805 -325.862 18.3805 -234.345 GPRESSURE: 613600 299.321 49.3981 -269.514 295.945 -84.0034 104.851 -394.914 -70.3498 -204.812 PRESSAVG: 613600 96.7413 -2.39898 -83.8593 -2.39898 -24.8333 -106.435 -83.8593 -106.435 -3.34213 GPRESSAVG: 613600 89.6445 -1.48597 -81.444 -12.0398 -17.9161 -113.463 -92.3539 -103.186 -2.61856 ENERGY: 613600 2877.9690 12446.2327 6539.0040 263.8239 -120879.8101 1242.3423 0.0000 0.0000 31667.1598 -65843.2785 308.3701 -65623.0809 -65619.8745 309.2136 -5.1177 3.5019 458138.1042 22.8553 23.0366 PRESSURE: 613650 -191.465 110.61 -380.21 110.61 249.297 -223.37 -380.21 -223.37 493.417 GPRESSURE: 613650 -131.316 65.6865 -356.619 132.687 309.219 -142.76 -265.262 -272.222 478.651 PRESSAVG: 613650 -148.833 69.5779 -65.9486 69.5779 17.3549 -103.615 -65.9486 -103.615 -26.5777 GPRESSAVG: 613650 -142.426 74.8698 -68.1324 71.0058 20.8299 -105.834 -59.322 -100.649 -28.2048 ENERGY: 613650 2851.1344 12464.3824 6533.4195 270.4309 -120808.8592 1334.6574 0.0000 0.0000 31593.8437 -65760.9908 307.6561 -65537.9740 -65547.1902 309.0679 183.7496 218.8515 457616.3895 -52.6853 -49.9336 PRESSURE: 613700 144.87 120.914 -226.814 120.914 -114.593 -397.729 -226.814 -397.729 -25.5067 GPRESSURE: 613700 146.581 122.755 -194.073 158.021 -142.976 -354.779 -264.559 -383.918 142.889 PRESSAVG: 613700 36.7664 109.464 29.3903 109.464 -6.57415 -47.6749 29.3903 -47.6749 58.9951 GPRESSAVG: 613700 38.2034 105.046 34.0089 107.678 -14.5759 -44.0659 22.9038 -48.6441 61.3284 ENERGY: 613700 2888.0882 12238.4985 6541.1515 271.2828 -120885.8002 1389.7361 0.0000 0.0000 31889.4639 -65667.5792 310.5348 -65448.0647 -65444.0438 308.7908 1.5899 48.8316 456533.2578 29.7291 28.3186 PRESSURE: 613750 6.73201 134.1 -155.912 134.1 25.3924 -90.7926 -155.912 -90.7926 -70.6507 GPRESSURE: 613750 -29.1531 193.298 -231.467 147.81 161.079 -81.1267 -142.167 -60.5522 -131.623 PRESSAVG: 613750 18.5579 13.8505 -98.7555 13.8505 42.3679 -20.052 -98.7555 -20.052 94.0599 GPRESSAVG: 613750 17.7856 5.30826 -98.2607 18.051 54.3252 -27.4665 -95.5443 -28.7533 83.4299 ENERGY: 613750 2880.7784 12490.3466 6514.9538 249.5210 -120848.4652 1253.5070 0.0000 0.0000 31788.1788 -65671.1797 309.5485 -65445.3292 -65465.9377 309.3173 -12.8421 0.1010 458282.1640 51.6619 51.8469 PRESSURE: 613800 -226.705 296.434 -218.331 296.434 47.5847 -286.114 -218.331 -286.114 27.7888 GPRESSURE: 613800 -16.3337 345.408 -246.095 317.028 -107.196 -287.85 -46.685 -336.355 64.6223 PRESSAVG: 613800 60.8011 127.006 -23.3459 127.006 -15.7291 -69.8308 -23.3459 -69.8308 -75.4918 GPRESSAVG: 613800 54.7288 132.422 -20.5275 120.783 -18.3378 -65.0114 -8.98327 -62.2559 -62.6415 ENERGY: 613800 2804.4997 12361.9976 6553.1857 253.1715 -120969.9150 1453.0161 0.0000 0.0000 31848.6828 -65695.3616 310.1377 -65475.2259 -65469.6356 309.0224 -50.4439 -19.6356 458805.4101 -10.1399 -8.7502 PRESSURE: 613850 -458.531 -52.8122 160.267 -52.8122 232.738 -162.61 160.267 -162.61 182.261 GPRESSURE: 613850 -467.603 8.4666 151.011 -35.5869 337.234 -33.5753 56.6144 -226.433 106.578 PRESSAVG: 613850 58.2604 117.065 65.0862 117.065 13.6044 -109.281 65.0862 -109.281 32.7129 GPRESSAVG: 613850 66.1478 125.942 69.3223 103.843 5.50403 -102.105 47.8133 -114.065 31.3545 ENERGY: 613850 2900.3397 12337.3515 6450.7459 275.5463 -120649.7555 1241.2663 0.0000 0.0000 31729.6813 -65714.8245 308.9789 -65494.0924 -65491.9586 309.1250 -14.5107 -7.9305 458231.6430 34.8592 34.3354 PRESSURE: 613900 311.303 363.433 -55.6528 363.433 339.802 -139.936 -55.6528 -139.936 -271.972 GPRESSURE: 613900 244.533 404.085 41.0473 423.928 444.395 -128.147 28.3425 98.5167 -226.336 PRESSAVG: 613900 -36.6597 83.5465 31.6601 83.5465 42.0781 -18.0902 31.6601 -18.0902 100.231 GPRESSAVG: 613900 -42.8967 74.668 33.9021 88.7294 49.7329 -18.0793 29.1583 -21.0529 99.3809 ENERGY: 613900 2873.9909 12362.7602 6515.9484 261.5063 -120569.4251 1078.1569 0.0000 0.0000 31724.0333 -65753.0291 308.9239 -65532.5179 -65533.6391 308.0488 126.3775 154.1974 458258.5907 35.2165 35.4057 PRESSURE: 613950 -155.683 238.807 -17.8883 238.807 454.024 -352.09 -17.8883 -352.09 222.386 GPRESSURE: 613950 -122.525 145.332 24.8403 231.56 408.973 -479.153 -10.3727 -313.149 257.487 PRESSAVG: 613950 23.2743 -20.9316 -50.0578 -20.9316 -42.7782 -42.9744 -50.0578 -42.9744 20.8721 GPRESSAVG: 613950 18.519 -18.7491 -44.4939 -23.2293 -33.2845 -42.0523 -53.4874 -39.562 19.4665 ENERGY: 613950 2925.9126 12349.5591 6565.1299 265.8049 -120963.1331 1553.7219 0.0000 0.0000 31713.9190 -65589.0855 308.8254 -65372.0906 -65362.3602 308.8996 173.5755 181.3118 459467.3204 0.4561 1.5670 WRITING COORDINATES TO DCD FILE AT STEP 614000 WRITING COORDINATES TO RESTART FILE AT STEP 614000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 614000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 614000 -284.479 86.0204 39.9323 86.0204 31.9276 37.4829 39.9323 37.4829 37.5569 GPRESSURE: 614000 -132.406 185.633 15.9962 276.419 -38.6192 77.7087 -57.4524 -35.8113 4.38702 PRESSAVG: 614000 37.9085 30.9959 -26.9454 30.9959 56.7102 -49.8858 -26.9454 -49.8858 17.487 GPRESSAVG: 614000 46.8764 35.5202 -29.2005 29.89 47.9249 -59.2319 -23.1145 -51.6518 18.4417 TIMING: 614000 CPU: 3160.15, 0.0282605/step Wall: 3160.15, 0.0282605/step, 1.08332 hours remaining, 81549 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: 614000 2864.2562 12403.4675 6509.3819 254.2708 -120444.4155 1304.5894 0.0000 0.0000 31606.0093 -65502.4404 307.7746 -65281.9768 -65284.5290 308.6432 -71.6647 -55.5459 460124.5768 37.3686 37.7476 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 614000 PRESSURE: 614050 138.306 230.923 -461.258 230.923 -283.054 -35.4686 -461.258 -35.4686 -261.132 GPRESSURE: 614050 30.6148 173.572 -487.453 279.771 -199.435 2.38967 -407.952 20.9495 -169.069 PRESSAVG: 614050 34.4424 21.7625 -36.2451 21.7625 -108.85 3.13126 -36.2451 3.13126 -219.207 GPRESSAVG: 614050 31.953 19.8875 -43.9929 22.7923 -110.223 -1.63647 -17.9437 -3.46323 -213.756 ENERGY: 614050 2885.2139 12406.4476 6588.0680 274.8626 -120787.4763 1420.8862 0.0000 0.0000 31738.9760 -65473.0220 309.0694 -65252.4824 -65253.9797 309.3839 -135.2933 -112.6296 460316.9544 -97.8715 -97.3422 PRESSURE: 614100 128.592 54.0592 18.1167 54.0592 176.19 181.784 18.1167 181.784 -23.2101 GPRESSURE: 614100 247.496 -16.3824 -31.8279 -14.0627 193.459 384.621 40.6974 238.585 -72.6295 PRESSAVG: 614100 5.28892 58.9967 -63.7716 58.9967 34.6107 112.851 -63.7716 112.851 11.4618 GPRESSAVG: 614100 14.2793 48.7175 -58.3169 67.2561 33.3288 110.17 -67.5403 114.154 5.69536 ENERGY: 614100 2852.9385 12522.4045 6583.7344 263.1655 -120743.0950 1448.3696 0.0000 0.0000 31618.7592 -65453.7233 307.8987 -65234.3845 -65232.1785 309.3417 93.8574 122.7751 460043.4586 17.1205 17.7678 PRESSURE: 614150 -119.441 258.925 -191.864 258.925 214.047 45.5863 -191.864 45.5863 46.994 GPRESSURE: 614150 -157.955 73.5477 -99.0822 233.378 342.378 3.53906 -158.727 -35.2605 30.2985 PRESSAVG: 614150 19.2326 45.3837 -115.101 45.3837 50.9309 -41.837 -115.101 -41.837 22.4079 GPRESSAVG: 614150 8.37824 48.1731 -113.182 34.8541 56.2598 -34.516 -116.793 -36.5991 26.1726 ENERGY: 614150 2835.2403 12382.7705 6500.7937 268.5557 -120473.9944 1060.0650 0.0000 0.0000 31903.7577 -65522.8117 310.6740 -65301.4049 -65304.0929 309.7007 47.2003 71.5739 459423.9518 30.8571 30.2702 PRESSURE: 614200 119.293 -169.348 72.8079 -169.348 201.46 171.865 72.8079 171.865 -228.952 GPRESSURE: 614200 160.14 -160.561 61.0732 -84.2747 160.803 132.904 78.972 86.0602 -246.111 PRESSAVG: 614200 -20.4792 79.3808 69.1273 79.3808 32.2205 -52.4556 69.1273 -52.4556 48.2512 GPRESSAVG: 614200 -14.217 85.104 58.2595 86.5743 29.1759 -58.2897 77.4429 -59.0362 44.8077 ENERGY: 614200 2846.6548 12459.0721 6572.5460 257.9948 -120772.8226 1329.9448 0.0000 0.0000 31792.9799 -65513.6302 309.5953 -65290.7192 -65301.0675 309.8067 30.6005 24.9439 459788.8792 19.9975 19.9222 PRESSURE: 614250 33.1929 75.9831 82.6362 75.9831 152.049 -252.444 82.6362 -252.444 459.633 GPRESSURE: 614250 66.5031 -14.1615 -104.897 189.103 178.28 -143.516 36.0107 -193.476 470.508 PRESSAVG: 614250 96.1168 23.4971 -145.913 23.4971 98.2434 -96.5585 -145.913 -96.5585 -0.058877 GPRESSAVG: 614250 98.2424 23.8861 -137.095 23.5542 91.8722 -93.334 -154.322 -84.2885 4.69936 ENERGY: 614250 2849.8123 12361.2437 6514.3531 254.6302 -120724.9677 1432.4816 0.0000 0.0000 31864.9727 -65447.4742 310.2963 -65232.2299 -65212.0698 309.1462 214.9583 238.4301 459846.8262 64.7671 64.9380 PRESSURE: 614300 -54.7561 -29.3757 172.083 -29.3757 -262.845 -250.297 172.083 -250.297 -247.299 GPRESSURE: 614300 -98.4172 -119.57 64.3807 -3.84051 -216.402 -198.954 198.532 -330.851 -155.543 PRESSAVG: 614300 24.6139 -126.061 -44.4599 -126.061 -18.1575 -120.603 -44.4599 -120.603 -88.0243 GPRESSAVG: 614300 19.8802 -137.395 -55.017 -111.581 -17.6672 -116.162 -50.6339 -129.337 -90.0782 ENERGY: 614300 2851.5940 12263.6904 6598.6305 250.2169 -120253.6170 1077.1805 0.0000 0.0000 31744.8875 -65467.4172 309.1270 -65246.2905 -65249.2516 309.1241 -188.3001 -156.7875 460315.2794 -27.1893 -29.2884 PRESSURE: 614350 -486.871 38.8708 -61.6785 38.8708 -227.792 -364.028 -61.6785 -364.028 -111.548 GPRESSURE: 614350 -430.486 -66.9144 -91.9233 113.558 -297.629 -311.475 4.81934 -313.104 -32.772 PRESSAVG: 614350 -1.01429 -44.5737 26.6024 -44.5737 47.4785 -170.89 26.6024 -170.89 19.9705 GPRESSAVG: 614350 0.401376 -36.4422 32.4365 -52.5573 42.265 -158.958 33.54 -167.22 23.675 ENERGY: 614350 2867.2249 12437.4428 6491.7950 251.1390 -120340.8484 1080.4190 0.0000 0.0000 31716.8546 -65495.9731 308.8540 -65274.7367 -65282.0510 309.0231 -275.4036 -253.6288 459913.1904 22.1449 22.1138 LDB: TIME 3177.48 LOAD: AVG 2.57008 MAX 2.66582 PROXIES: TOTAL 426 MAXPE 7 MAXPATCH 8 None 0.655853 LDB: TIME 3177.48 LOAD: AVG 2.57008 MAX 2.621 PROXIES: TOTAL 446 MAXPE 9 MAXPATCH 9 Refine 0.655853 PRESSURE: 614400 123.761 -135.295 -96.9847 -135.295 45.9152 -286.946 -96.9847 -286.946 -242.717 GPRESSURE: 614400 114.883 -153.035 -190.203 -83.7356 91.6472 -438.659 -75.0296 -378.403 -162.761 PRESSAVG: 614400 49.5718 -9.22575 36.2392 -9.22575 41.6355 -17.7338 36.2392 -17.7338 -4.45589 GPRESSAVG: 614400 49.5056 -8.98651 39.0547 -24.1619 36.9857 -21.8588 30.0574 -26.3062 -7.50126 ENERGY: 614400 2900.1181 12312.0916 6496.5585 252.3346 -120799.3728 1314.4120 0.0000 0.0000 31967.5269 -65556.3311 311.2950 -65335.5001 -65337.2014 310.1100 -24.3472 14.5900 458796.9578 28.9171 26.3300 PRESSURE: 614450 -48.1845 60.3427 -132.14 60.3427 -531.424 20.0145 -132.14 20.0145 2.48238 GPRESSURE: 614450 -55.2189 31.47 -122.674 21.9211 -467.965 -20.9496 -56.0275 -45.8758 51.9059 PRESSAVG: 614450 36.1831 -8.32987 -62.3474 -8.32987 27.4045 -31.8606 -62.3474 -31.8606 101.352 GPRESSAVG: 614450 27.688 -14.8274 -67.5399 9.82241 41.2085 -29.1021 -52.3747 -28.5178 97.5973 ENERGY: 614450 2821.5660 12335.8034 6515.1158 263.8800 -120526.0913 1105.5589 0.0000 0.0000 31890.2487 -65593.9184 310.5425 -65371.5716 -65379.1799 310.2787 -192.3753 -157.0927 460776.2284 54.9797 55.4979 PRESSURE: 614500 -79.5354 -12.7331 -3.48809 -12.7331 -93.7575 45.38 -3.48809 45.38 -58.9338 GPRESSURE: 614500 -150.67 46.391 -77.7814 -73.084 0.974671 20.9024 -4.75209 45.8702 38.6831 PRESSAVG: 614500 -65.278 11.6855 -64.4558 11.6855 -3.91152 46.3857 -64.4558 46.3857 -67.3542 GPRESSAVG: 614500 -59.4962 11.8069 -51.7218 11.0812 -5.83424 43.8469 -73.0916 40.8857 -67.8915 TIMING: 614500 CPU: 3174.14, 0.027996/step Wall: 3174.14, 0.027996/step, 1.06929 hours remaining, 81568 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: 614500 2865.0603 12456.9560 6555.5531 269.9989 -120894.5970 1380.2530 0.0000 0.0000 31825.8618 -65540.9140 309.9155 -65320.9425 -65320.2794 309.8078 -77.4089 -37.0041 459461.2888 -45.5146 -44.4073 PRESSURE: 614550 -570.351 28.3445 431.519 28.3445 421.653 229.333 431.519 229.333 367.96 GPRESSURE: 614550 -539.593 68.9669 355.394 89.8934 397.61 164.176 432.083 307.596 471.382 PRESSAVG: 614550 -15.4497 -10.4119 1.54297 -10.4119 20.7011 34.6609 1.54297 34.6609 17.2107 GPRESSAVG: 614550 -20.0106 -11.845 -19.4702 -13.7655 21.8235 41.6336 13.9366 40.437 16.0617 ENERGY: 614550 2887.7296 12361.3179 6559.4215 275.5714 -120982.0474 1459.6411 0.0000 0.0000 31878.6827 -65559.6833 310.4298 -65339.8771 -65339.0066 309.6977 73.0875 109.7997 458613.3760 7.4873 5.9582 PRESSURE: 614600 -94.6478 239.556 9.83908 239.556 -236.663 -55.2047 9.83908 -55.2047 -153.177 GPRESSURE: 614600 -234.957 283.272 -43.9841 249.379 -210.052 -37.4926 -2.36933 -128.909 15.9517 PRESSAVG: 614600 -25.5121 -61.8259 51.2031 -61.8259 45.0189 39.1078 51.2031 39.1078 26.4534 GPRESSAVG: 614600 -18.6342 -55.3265 63.259 -70.5762 38.7783 24.3826 46.6933 39.4185 26.3025 ENERGY: 614600 2914.6877 12490.5799 6554.4372 264.4262 -120919.5132 1347.6989 0.0000 0.0000 31743.9562 -65603.7270 309.1179 -65384.1942 -65379.4017 309.9021 -161.4960 -143.0189 459300.5483 15.3201 15.4822 PRESSURE: 614650 164.036 102.943 18.9801 102.943 76.4674 -139.426 18.9801 -139.426 307.113 GPRESSURE: 614650 320.164 80.6026 -110.126 209.19 43.6776 -160.147 99.9803 -147.338 263.54 PRESSAVG: 614650 -6.38854 79.2347 -84.8619 79.2347 -41.1633 -62.1971 -84.8619 -62.1971 -113.766 GPRESSAVG: 614650 -6.50986 77.3531 -82.3244 79.2813 -40.0809 -57.4337 -79.6325 -66.6378 -112.453 ENERGY: 614650 2860.9637 12478.6812 6571.7777 268.4966 -121087.5969 1452.8720 0.0000 0.0000 31848.2538 -65606.5519 310.1335 -65384.4490 -65393.6590 310.0356 182.5387 209.1271 458575.2983 -53.7726 -53.0144 PRESSURE: 614700 96.444 -79.7144 49.1176 -79.7144 -239.84 410.823 49.1176 410.823 -592.187 GPRESSURE: 614700 81.126 -172.337 -87.4502 -23.136 -287.678 392.79 41.0549 309.094 -466.217 PRESSAVG: 614700 40.7608 30.3025 -54.4192 30.3025 40.4787 60.9983 -54.4192 60.9983 -40.4796 GPRESSAVG: 614700 41.4898 34.2923 -61.4356 35.568 43.383 58.9378 -57.6876 70.2823 -42.8063 ENERGY: 614700 2877.2309 12418.3529 6571.5928 248.7975 -120715.5656 1231.8934 0.0000 0.0000 31898.6181 -65469.0799 310.6240 -65248.3992 -65250.9855 310.7354 -245.1942 -224.2564 459346.1816 13.5866 14.0221 PRESSURE: 614750 240.245 31.0231 -519.261 31.0231 -65.384 -249.691 -519.261 -249.691 98.2337 GPRESSURE: 614750 195.923 -28.1185 -671.419 -86.2333 -31.4114 -310.099 -476.192 -268.693 120.373 PRESSAVG: 614750 79.5556 -54.6288 -214.15 -54.6288 -94.9217 30.3609 -214.15 30.3609 -8.40825 GPRESSAVG: 614750 71.62 -52.8391 -208.633 -60.7659 -95.323 36.0591 -218.801 26.0844 -8.54819 ENERGY: 614750 2823.0363 12525.0814 6602.5387 260.1686 -120741.6730 1494.5564 0.0000 0.0000 31557.9988 -65478.2928 307.3071 -65259.6227 -65249.0688 309.9632 91.0316 94.9616 458811.8938 -7.9248 -10.7504 PRESSURE: 614800 -81.7711 -25.1278 -143.637 -25.1278 -444.824 68.8033 -143.637 68.8033 -359.171 GPRESSURE: 614800 -51.3886 -32.8129 -211.539 19.2067 -388.3 -45.4153 -149.647 111.672 -409.653 PRESSAVG: 614800 -11.4494 -30.8645 -115.683 -30.8645 -17.2613 -39.0274 -115.683 -39.0274 26.3339 GPRESSAVG: 614800 -10.0839 -42.6357 -117.353 -25.5071 -13.0195 -45.5033 -106.887 -39.2335 22.1663 ENERGY: 614800 2906.8638 12427.9508 6587.7121 277.5966 -120664.8362 1221.6916 0.0000 0.0000 31843.7125 -65399.3089 310.0893 -65180.4893 -65171.8366 309.7205 -295.2554 -283.1140 459297.5220 -0.7923 -0.3124 PRESSURE: 614850 -140.985 -152.397 9.18959 -152.397 48.581 39.6373 9.18959 39.6373 -50.6147 GPRESSURE: 614850 -0.252586 -228.168 44.1391 -179.687 68.0922 12.0664 -195.643 165.687 -135.25 PRESSAVG: 614850 20.5363 50.1984 -22.2868 50.1984 4.8492 -109.247 -22.2868 -109.247 -99.4132 GPRESSAVG: 614850 23.7046 54.4657 -23.5608 44.9134 -0.367821 -109.99 -24.0851 -106.619 -93.4078 ENERGY: 614850 2845.8452 12433.6009 6556.2084 266.3388 -120541.4516 1185.5034 0.0000 0.0000 31900.0648 -65353.8900 310.6381 -65132.6371 -65133.6311 310.2379 -47.6728 -22.4700 459347.3245 -24.6759 -23.3570 PRESSURE: 614900 26.9276 72.6243 -134.076 72.6243 -67.6331 120.445 -134.076 120.445 -753.803 GPRESSURE: 614900 -101.513 93.0907 -238.442 23.8576 31.2365 262.686 -202.871 93.2432 -627.941 PRESSAVG: 614900 -31.502 63.507 -162.854 63.507 13.3048 -21.8166 -162.854 -21.8166 -37.4978 GPRESSAVG: 614900 -38.4612 73.3563 -153.863 58.398 17.1336 -20.3447 -161.395 -17.6307 -42.815 ENERGY: 614900 2885.0503 12403.9125 6558.4210 254.2880 -120852.1367 1362.9223 0.0000 0.0000 31971.7478 -65415.7948 311.3361 -65196.9840 -65188.6728 310.8299 -264.8362 -232.7393 458348.9067 -18.5650 -21.3809 PRESSURE: 614950 164.646 -257.66 -31.8079 -257.66 -191.223 -317.164 -31.8079 -317.164 -49.1728 GPRESSURE: 614950 165.611 -242.6 -200.496 -339.532 -149.545 -304.526 -64.9548 -186.49 -23.6516 PRESSAVG: 614950 -18.6087 34.7691 -183.857 34.7691 108.155 -75.6575 -183.857 -75.6575 22.5855 GPRESSAVG: 614950 -18.405 27.3819 -193.676 37.9581 100.504 -75.1589 -192.616 -71.3029 33.4752 ENERGY: 614950 2910.0526 12340.5142 6556.5198 265.2420 -120920.3676 1548.1123 0.0000 0.0000 31784.4748 -65515.4519 309.5125 -65294.1855 -65295.1707 310.1332 -25.2502 -2.5285 458782.1865 37.3772 38.5248 WRITING COORDINATES TO DCD FILE AT STEP 615000 WRITING COORDINATES TO RESTART FILE AT STEP 615000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 615000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 615000 357.795 131.017 -81.7913 131.017 152.961 -253.904 -81.7913 -253.904 122.294 GPRESSURE: 615000 275.597 38.5226 10.9864 266.865 312.467 -192.353 14.4486 -350.246 107.289 PRESSAVG: 615000 -117.115 -171.795 -19.6489 -171.795 -0.908074 -83.3011 -19.6489 -83.3011 22.6914 GPRESSAVG: 615000 -115.462 -175.29 -7.55872 -163.234 1.15846 -84.0863 -12.1561 -89.1328 13.6403 TIMING: 615000 CPU: 3188.3, 0.0283112/step Wall: 3188.3, 0.0283112/step, 1.0774 hours remaining, 81600 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: 615000 2807.6142 12391.1869 6540.9652 248.6306 -120772.4459 1402.4944 0.0000 0.0000 31954.9613 -65426.5932 311.1726 -65206.1792 -65207.2472 310.2859 211.0165 231.7845 459595.7580 -31.7772 -33.5545 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 615000 PRESSURE: 615050 61.6376 12.1877 -118.538 12.1877 60.086 -496.748 -118.538 -496.748 200.19 GPRESSURE: 615050 111.472 -66.3849 -172.461 52.3951 34.2439 -477.884 -33.0278 -564.651 229.648 PRESSAVG: 615050 41.5029 13.3848 57.7422 13.3848 -15.621 39.2238 57.7422 39.2238 -124.765 GPRESSAVG: 615050 49.6217 12.2565 59.6016 17.2365 -12.6901 29.4507 57.8951 38.7172 -133.692 ENERGY: 615050 2810.9055 12307.1299 6534.9126 256.4529 -120534.1772 1323.8060 0.0000 0.0000 31839.9301 -65461.0402 310.0525 -65244.1097 -65230.6599 310.4286 107.3046 125.1211 459027.2566 -32.9612 -32.2536 PRESSURE: 615100 63.2121 -102.248 -238.147 -102.248 -55.4409 164.982 -238.147 164.982 253.674 GPRESSURE: 615100 -25.5954 -116.643 -173.717 -42.9766 16.5724 127.66 -228.779 207.15 372.099 PRESSAVG: 615100 141.071 9.99175 -42.05 9.99175 -69.0071 -38.3134 -42.05 -38.3134 96.8194 GPRESSAVG: 615100 138.157 8.55156 -47.6129 12.7528 -75.1367 -33.2538 -39.1794 -29.3168 106.437 ENERGY: 615100 2900.0489 12308.5278 6515.1416 271.1682 -120918.7044 1492.2755 0.0000 0.0000 31840.3707 -65591.1718 310.0568 -65370.7806 -65370.8555 309.4564 87.1483 121.0253 459357.0517 56.2945 56.4858 PRESSURE: 615150 247.721 -98.3941 -257.102 -98.3941 -370.289 -277.829 -257.102 -277.829 -304.234 GPRESSURE: 615150 237.86 -74.0826 -144.749 -137.095 -223.812 -233.806 -308.056 -97.4135 -358.572 PRESSAVG: 615150 -47.7528 167.816 -99.0543 167.816 92.5091 53.1127 -99.0543 53.1127 45.037 GPRESSAVG: 615150 -44.9639 166.73 -96.8222 166.104 93.4055 58.6119 -94.9079 59.9384 41.7939 ENERGY: 615150 2912.4228 12366.5582 6512.8134 272.6346 -120934.3174 1559.5613 0.0000 0.0000 31608.8739 -65701.4531 307.8025 -65478.6948 -65486.5933 309.0745 -142.2673 -114.8414 459631.4796 29.9311 30.0785 PRESSURE: 615200 1.83716 -119.465 -104.094 -119.465 240.378 40.4881 -104.094 40.4881 -400.247 GPRESSURE: 615200 -82.8078 -199.806 -91.5248 -123.519 356.782 -6.35255 -114.93 -11.2004 -410.787 PRESSAVG: 615200 -79.7413 -18.4284 -106.785 -18.4284 71.4261 129.425 -106.785 129.425 80.0081 GPRESSAVG: 615200 -81.6951 -16.4701 -107.359 -5.97199 80.2818 130.776 -110.154 117.457 80.2875 ENERGY: 615200 2923.7395 12404.1174 6553.9263 242.8228 -120987.7438 1515.1601 0.0000 0.0000 31780.8562 -65567.1215 309.4772 -65345.1610 -65353.1170 309.3817 -52.6773 -45.6044 458748.7363 23.8976 26.2914 PRESSURE: 615250 -435.917 220.69 -304.826 220.69 -97.4759 -253.437 -304.826 -253.437 -337.62 GPRESSURE: 615250 -401.273 119.573 -327.602 95.5486 -188.335 -103.684 -371.54 -155.086 -265.233 PRESSAVG: 615250 7.78919 -34.0655 -64.5788 -34.0655 -109.888 60.9191 -64.5788 60.9191 -81.5972 GPRESSAVG: 615250 11.6107 -41.4576 -64.3086 -45.8455 -115.604 60.0162 -53.157 65.0183 -78.6531 ENERGY: 615250 2848.8281 12346.1456 6540.3541 286.0670 -120628.5047 1096.1087 0.0000 0.0000 31867.9364 -65643.0648 310.3252 -65422.9649 -65419.4508 309.6486 -290.3374 -284.9470 460271.4500 -61.2321 -60.8821 PRESSURE: 615300 -253.587 33.9451 305.243 33.9451 237.174 -100.516 305.243 -100.516 372.924 GPRESSURE: 615300 -285.346 114.779 308.616 25.1156 283.125 -162.923 179.66 -43.445 420.628 PRESSAVG: 615300 -84.9471 40.9432 41.4652 40.9432 11.6232 -144.951 41.4652 -144.951 4.94291 GPRESSAVG: 615300 -81.5885 52.2867 39.5713 50.2336 2.74631 -150.61 37.9526 -147.921 3.65883 ENERGY: 615300 2869.9186 12536.7522 6516.2584 244.2641 -120746.4080 1324.9106 0.0000 0.0000 31799.5792 -65454.7249 309.6595 -65235.0424 -65233.5485 310.0184 118.8371 139.4693 459843.1989 -22.7937 -25.0611 PRESSURE: 615350 -84.7712 -93.5322 -115.623 -93.5322 0.687826 -143.808 -115.623 -143.808 93.6956 GPRESSURE: 615350 -156.698 -116.656 -32.7782 -262.424 73.8687 -195.813 -64.9121 -118.341 75.0637 PRESSAVG: 615350 -19.153 104.933 65.3568 104.933 -164.048 18.006 65.3568 18.006 117 GPRESSAVG: 615350 -30.125 102.816 78.6549 103.421 -153.105 25.7089 55.7597 17.6559 115.328 ENERGY: 615350 2881.7871 12382.2942 6606.4167 238.7978 -120791.0185 1508.0652 0.0000 0.0000 31663.6152 -65510.0422 308.3355 -65291.1201 -65286.1349 309.3290 3.2041 -2.5884 459477.0107 -22.0668 -22.6343 PRESSURE: 615400 -298.559 -158.924 127.342 -158.924 -382.403 109.679 127.342 109.679 122.656 GPRESSURE: 615400 -100.676 -112.501 85.7402 -301.215 -357.404 153.019 166.232 263.292 -29.2926 PRESSAVG: 615400 126.787 -47.3931 -107.575 -47.3931 84.8935 24.1753 -107.575 24.1753 -27.6982 GPRESSAVG: 615400 129.325 -50.7571 -112.055 -51.5679 87.45 23.8514 -101.197 19.4378 -32.3664 ENERGY: 615400 2857.8437 12390.7227 6580.4659 248.5412 -120705.3718 1332.3653 0.0000 0.0000 31946.3470 -65349.0861 311.0887 -65132.3691 -65121.0834 309.9715 -186.1020 -162.4574 459801.3657 61.3274 61.4695 PRESSURE: 615450 287.839 20.5653 12.7515 20.5653 -26.5469 -100.616 12.7515 -100.616 -590.484 GPRESSURE: 615450 319.555 7.83862 42.8609 111.031 -94.7185 -3.52761 -145.413 5.87493 -523.839 PRESSAVG: 615450 -25.0743 -103.56 67.3292 -103.56 -37.5316 -2.48881 67.3292 -2.48881 13.0685 GPRESSAVG: 615450 -33.2715 -100.402 61.6442 -98.6405 -35.6801 1.24404 66.7647 7.28604 17.189 ENERGY: 615450 2861.6797 12441.6887 6571.4080 260.9448 -120653.8295 1227.3331 0.0000 0.0000 31853.4001 -65437.3749 310.1836 -65220.3110 -65207.0307 309.3620 -109.7307 -99.6673 459746.3884 -16.5125 -17.2542 PRESSURE: 615500 127.521 240.145 -22.9092 240.145 151.36 -155.301 -22.9092 -155.301 -48.5306 GPRESSURE: 615500 89.1658 212.829 -44.7208 230.283 278.087 -134.539 -32.929 -230.133 -50.4349 PRESSAVG: 615500 -11.3326 95.5723 25.7305 95.5723 -59.2857 35.048 25.7305 35.048 -7.64817 GPRESSAVG: 615500 -13.4501 98.1444 37.9047 88.6986 -60.3497 29.4655 22.2039 38.1059 -10.6871 TIMING: 615500 CPU: 3202.41, 0.0282295/step Wall: 3202.41, 0.0282295/step, 1.07037 hours remaining, 81570 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: 615500 2781.9052 12418.5468 6593.9126 269.6616 -120757.0558 1282.0585 0.0000 0.0000 31928.8487 -65482.1225 310.9183 -65259.8620 -65263.6305 310.0750 76.7835 105.6061 458559.5402 -26.0888 -28.1623 PRESSURE: 615550 -56.7443 229.358 45.9526 229.358 -181.791 177.692 45.9526 177.692 63.5075 GPRESSURE: 615550 -16.1656 249.559 -29.3508 -20.4088 -249.943 61.3388 -30.9566 278.459 160.626 PRESSAVG: 615550 53.4 49.2143 -125.141 49.2143 1.59871 -26.1824 -125.141 -26.1824 -23.0332 GPRESSAVG: 615550 58.1173 56.4888 -134.378 56.7253 5.38093 -32.844 -110.325 -19.2728 -24.5035 ENERGY: 615550 2886.7442 12354.4590 6598.8068 256.0653 -120568.8112 1200.0952 0.0000 0.0000 31676.8174 -65595.8233 308.4641 -65377.4847 -65368.6085 308.7418 -58.3425 -35.1612 459049.1043 10.6552 12.9982 PRESSURE: 615600 -262.526 -172.373 191.745 -172.373 -251 58.7685 191.745 58.7685 -79.1115 GPRESSURE: 615600 -125.482 -214.038 158.809 -155.666 -288.679 62.2362 91.7518 39.6908 -76.9067 PRESSAVG: 615600 -135.086 -68.365 -0.837612 -68.365 -6.30359 -57.5057 -0.837612 -57.5057 -40.5998 GPRESSAVG: 615600 -128.76 -74.3939 -8.91332 -72.9013 -10.3306 -52.8957 1.12714 -57.2347 -42.1948 ENERGY: 615600 2910.2812 12229.2819 6596.6259 254.5786 -120735.6292 1364.3138 0.0000 0.0000 32104.3715 -65276.1764 312.6276 -65053.2253 -65063.8139 310.3677 -197.5461 -163.6891 459875.0926 -60.6630 -60.4284 PRESSURE: 615650 -72.9863 171.997 -55.9818 171.997 135.016 -331.235 -55.9818 -331.235 -353.661 GPRESSURE: 615650 -135.472 356.454 -41.1926 68.0108 198.633 -352.014 -50.7244 -522.865 -316.055 PRESSAVG: 615650 0.57192 -71.6286 -72.8117 -71.6286 80.5421 -120.253 -72.8117 -120.253 -103.471 GPRESSAVG: 615650 -1.07946 -70.2036 -76.0783 -66.7858 74.5285 -118.161 -71.9336 -129.308 -90.8149 ENERGY: 615650 2796.1481 12435.9275 6560.5467 280.1705 -120700.8034 1227.8634 0.0000 0.0000 32063.5946 -65336.5526 312.2305 -65114.2282 -65119.0429 311.5226 -97.2104 -84.2982 459315.8372 -7.4524 -5.7886 PRESSURE: 615700 2.35178 191.598 -259.93 191.598 7.97582 30.1839 -259.93 30.1839 -71.8025 GPRESSURE: 615700 -73.6808 35.4568 -256.002 334.297 259.271 7.5311 -213.41 74.3417 -203.995 PRESSAVG: 615700 -40.4424 21.7852 -51.8875 21.7852 -18.2134 -93.1079 -51.8875 -93.1079 38.7261 GPRESSAVG: 615700 -44.9892 20.0296 -45.5244 10.7301 -6.86666 -81.3948 -53.1184 -91.6881 33.7801 ENERGY: 615700 2827.7071 12449.7976 6602.6407 287.5171 -120863.2921 1387.0537 0.0000 0.0000 31991.4142 -65317.1618 311.5276 -65097.1750 -65093.8916 311.3801 -20.4916 -6.1352 458425.0520 -6.6432 -6.0252 PRESSURE: 615750 251.358 119.534 -281.134 119.534 195.716 305.663 -281.134 305.663 -351.861 GPRESSURE: 615750 317.802 35.8938 -335.7 208.554 190.941 365.887 -222.078 194.995 -327.573 PRESSAVG: 615750 129.484 67.4593 -6.33058 67.4593 68.8886 22.4305 -6.33058 22.4305 52.0522 GPRESSAVG: 615750 133.718 65.007 3.36648 71.1563 63.3472 19.4089 -18.6625 16.5668 53.55 ENERGY: 615750 2883.5153 12477.7316 6593.9853 289.2769 -120769.6894 1395.8661 0.0000 0.0000 31910.8664 -65218.4480 310.7432 -64993.7562 -65004.7908 311.9617 31.7380 60.3900 457915.7742 83.4750 83.5383 PRESSURE: 615800 -362.152 17.2517 -204.121 17.2517 -114.642 -200.689 -204.121 -200.689 -63.6324 GPRESSURE: 615800 -264.499 69.7247 -207.357 -131.743 -122.109 -130.931 -181.211 -245.411 -74.0256 PRESSAVG: 615800 88.7295 -50.7964 -40.1155 -50.7964 36.8992 14.5204 -40.1155 14.5204 -31.1729 GPRESSAVG: 615800 83.8661 -61.9918 -26.6278 -45.1966 35.5218 14.9583 -47.387 14.9712 -29.4278 ENERGY: 615800 2925.9283 12569.9931 6617.1421 267.5152 -120694.9727 1247.2575 0.0000 0.0000 31816.2082 -65250.9284 309.8215 -65025.3692 -65035.1972 311.7624 -180.1419 -153.5447 459333.8628 31.4853 29.9867 PRESSURE: 615850 -468.516 -248.811 -62.6639 -248.811 -75.6476 28.6238 -62.6639 28.6238 -276.161 GPRESSURE: 615850 -465.756 -87.5758 -211.262 -134.521 -64.8615 136.474 -57.2442 -37.6451 -225.236 PRESSAVG: 615850 -25.5027 -82.8904 -75.6003 -82.8904 -89.8027 -143.2 -75.6003 -143.2 33.6133 GPRESSAVG: 615850 -16.1078 -64.8851 -87.7062 -88.8918 -90.4454 -144.25 -67.5955 -137.069 32.4702 ENERGY: 615850 2932.0428 12511.9694 6544.6937 262.5910 -120561.5368 1209.2940 0.0000 0.0000 31887.1193 -65213.8266 310.5120 -64995.9201 -64978.8359 310.4977 -273.4414 -251.9511 459720.8866 -27.2307 -24.6943 PRESSURE: 615900 -207.082 -13.394 -4.7964 -13.394 -93.5524 228.246 -4.7964 228.246 -541.804 GPRESSURE: 615900 -159.575 51.9629 37.9016 -67.4194 -122.322 146.998 -104.184 159.591 -520.927 PRESSAVG: 615900 50.4672 -63.2481 -41.7805 -63.2481 1.65795 58.1592 -41.7805 58.1592 -72.9958 GPRESSAVG: 615900 48.4559 -65.0692 -45.7425 -55.2564 -10.0221 54.3826 -42.3369 59.4697 -62.2091 ENERGY: 615900 2927.2259 12476.6948 6594.9330 255.8332 -120654.9280 1234.2946 0.0000 0.0000 32044.0577 -65121.8888 312.0402 -64896.9852 -64906.0006 310.9173 -280.8128 -267.6080 458742.7590 -6.9569 -7.9251 PRESSURE: 615950 -253.482 -89.8032 -14.4978 -89.8032 -34.9705 35.9919 -14.4978 35.9919 -129.531 GPRESSURE: 615950 -255.739 -40.5072 63.7753 -3.97704 47.0271 53.3207 118.988 34.6423 -47.2528 PRESSAVG: 615950 -16.94 -78.3943 -74.3218 -78.3943 17.8774 42.2961 -74.3218 42.2961 13.521 GPRESSAVG: 615950 -18.9128 -83.3669 -67.1993 -78.4535 30.372 47.7267 -78.7897 37.5188 8.78852 ENERGY: 615950 2947.3540 12540.9137 6518.1008 257.0521 -120726.9772 1201.5224 0.0000 0.0000 32070.2235 -65191.8107 312.2950 -64969.3627 -64967.1156 311.4036 -139.3279 -85.3217 458711.8445 4.8195 6.7492 WRITING COORDINATES TO DCD FILE AT STEP 616000 WRITING COORDINATES TO RESTART FILE AT STEP 616000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 616000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 616000 -276.732 16.5744 62.8653 16.5744 8.5585 75.1199 62.8653 75.1199 34.4875 GPRESSURE: 616000 -227.106 24.5876 156.688 -55.4538 77.7035 30.1105 -171.546 49.8886 -39.9256 PRESSAVG: 616000 -63.7557 60.2164 -0.18138 60.2164 -7.04246 -88.1294 -0.18138 -88.1294 78.542 GPRESSAVG: 616000 -59.1646 64.948 0.864799 56.5308 -5.1024 -84.485 -2.0187 -85.9747 72.0263 TIMING: 616000 CPU: 3216.58, 0.0283238/step Wall: 3216.58, 0.0283238/step, 1.07001 hours remaining, 81592 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: 616000 2911.6757 12578.3289 6554.0386 254.5298 -121166.0865 1414.8451 0.0000 0.0000 32047.4051 -65405.2632 312.0728 -65182.8521 -65173.6728 311.8713 -77.8952 -63.1093 458879.0114 2.5813 2.5864 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 616000 PRESSURE: 616050 105.245 -179.369 -250.571 -179.369 258.009 -328.173 -250.571 -328.173 -352.442 GPRESSURE: 616050 237.156 -316.802 -132.227 -159.475 85.4108 -295.532 -265.765 -418.677 -287.696 PRESSAVG: 616050 9.11477 -23.6823 45.2683 -23.6823 14.4185 129.005 45.2683 129.005 -24.637 GPRESSAVG: 616050 6.75017 -17.0773 54.6646 -30.5632 13.906 126.588 36.9183 123.51 -29.9885 ENERGY: 616050 2884.4064 12447.4174 6514.8693 299.9719 -120999.6225 1407.7730 0.0000 0.0000 31900.6058 -65544.5787 310.6433 -65324.8811 -65311.2115 310.3915 3.6041 11.6236 459309.8289 -0.3679 -3.1108 PRESSURE: 616100 -192.972 -147.426 -137.716 -147.426 32.0379 75.0217 -137.716 75.0217 400.614 GPRESSURE: 616100 -273.922 -66.6255 -32.1322 -251.007 112.306 174.899 -141.31 68.1488 505.828 PRESSAVG: 616100 -23.1192 -20.8565 -15.7435 -20.8565 -25.3489 -46.5587 -15.7435 -46.5587 -75.0545 GPRESSAVG: 616100 -17.5956 -16.5632 -17.6147 -31.4908 -33.7429 -50.2197 -7.89908 -31.8501 -75.9109 ENERGY: 616100 2928.9069 12546.4449 6588.1849 294.4058 -121348.0708 1719.2764 0.0000 0.0000 31796.3107 -65474.5412 309.6277 -65251.9967 -65250.4432 310.3391 79.8933 114.7374 458676.9340 -41.1742 -42.4165 PRESSURE: 616150 282.977 -271.885 -154.665 -271.885 -182.538 159.73 -154.665 159.73 203.538 GPRESSURE: 616150 343.327 -215.501 -160.633 -94.1133 -133.834 133.591 -145.205 305.33 184.964 PRESSAVG: 616150 10.5672 -23.8496 -67.3656 -23.8496 -12.1935 95.5452 -67.3656 95.5452 56.608 GPRESSAVG: 616150 7.98958 -19.9575 -59.7754 -13.3912 -5.69959 100.631 -66.1329 87.6054 62.1072 ENERGY: 616150 2893.7302 12547.7547 6563.3051 270.7096 -120693.4743 1337.0594 0.0000 0.0000 31647.1552 -65433.7600 308.1753 -65212.9139 -65207.7554 310.2750 101.3257 131.4860 459110.3177 18.3272 21.4657 PRESSURE: 616200 -41.275 203.605 184.357 203.605 -94.4123 177.254 184.357 177.254 -145.925 GPRESSURE: 616200 46.203 213.578 257.26 102.068 -110.748 150.301 198.529 -16.7751 -161.013 PRESSAVG: 616200 20.3791 2.9811 44.6791 2.9811 26.31 81.3664 44.6791 81.3664 -47.4718 GPRESSAVG: 616200 17.3764 -17.7399 36.7086 5.43011 28.5364 79.3623 39.1401 84.9251 -48.02 ENERGY: 616200 2875.0281 12397.9331 6607.9344 264.1187 -120938.0100 1348.2502 0.0000 0.0000 32027.2037 -65417.5418 311.8761 -65197.4977 -65190.8392 309.8005 -93.8708 -75.1859 457541.4549 -0.2609 -0.7024 PRESSURE: 616250 724.628 196.712 46.5631 196.712 309.342 -81.1247 46.5631 -81.1247 0.345743 GPRESSURE: 616250 660.82 162.948 -31.057 221.191 362.333 -37.1677 63.9466 -115.618 78.9055 PRESSAVG: 616250 78.2742 40.7979 69.3235 40.7979 90.9659 -73.7807 69.3235 -73.7807 11.2714 GPRESSAVG: 616250 76.5506 61.2619 60.8675 29.6403 86.5098 -65.3078 78.5295 -83.4407 12.0764 ENERGY: 616250 2871.5113 12394.8647 6596.8329 258.6902 -120813.7367 1444.4595 0.0000 0.0000 31821.2098 -65426.1683 309.8702 -65204.0896 -65205.4557 310.8485 344.7720 367.3528 457321.5692 60.1705 58.3789 PRESSURE: 616300 -287.407 -63.0962 -364.147 -63.0962 342.595 28.3864 -364.147 28.3864 -33.8523 GPRESSURE: 616300 -112.174 -10.3272 -361.781 -76.1647 360.716 126.201 -294.201 30.2438 -113.037 PRESSAVG: 616300 16.2272 -23.4157 -62.3362 -23.4157 -55.9049 -17.9278 -62.3362 -17.9278 -64.2628 GPRESSAVG: 616300 18.4106 -37.4857 -60.5261 -11.164 -52.9618 -21.8499 -72.5397 -16.9705 -73.4742 ENERGY: 616300 2949.3398 12480.3505 6597.7506 266.4129 -120882.6965 1266.5974 0.0000 0.0000 31906.7961 -65415.4493 310.7036 -65195.7451 -65187.8460 309.9635 7.1120 45.1682 457731.5461 -34.6468 -36.0085 PRESSURE: 616350 -165.615 -318.217 -66.6141 -318.217 -8.14731 -86.5482 -66.6141 -86.5482 -342.446 GPRESSURE: 616350 -159.57 -284.939 -45.8962 -189.704 82.1304 -140.034 55.0014 -107.283 -387.996 PRESSAVG: 616350 -19.8645 38.5679 -26.8194 38.5679 65.2666 43.4262 -26.8194 43.4262 27.6749 GPRESSAVG: 616350 -25.0492 43.9701 -19.9598 31.3246 68.4002 42.8753 -21.6623 48.7032 27.0039 ENERGY: 616350 2910.5074 12450.2520 6616.4241 270.7504 -120763.9879 1176.6596 0.0000 0.0000 31789.8697 -65549.5247 309.5650 -65328.9428 -65324.0006 309.7833 -172.0696 -155.1454 458471.2549 24.3590 23.4516 PRESSURE: 616400 -408.871 88.2049 294.682 88.2049 151.545 -186.819 294.682 -186.819 204.788 GPRESSURE: 616400 -405.753 136.07 237.727 209.219 225.07 -130.276 146.765 -116.437 215.393 PRESSAVG: 616400 17.594 -0.333998 -31.3072 -0.333998 72.2867 21.4446 -31.3072 21.4446 56.1327 GPRESSAVG: 616400 17.7796 8.30463 -46.5849 -1.19132 65.1973 15.554 -24.6896 19.4633 52.229 ENERGY: 616400 2960.3698 12361.2376 6573.7378 265.5114 -120837.6327 1554.4801 0.0000 0.0000 31499.7954 -65622.5007 306.7403 -65398.4085 -65410.8788 308.9075 -17.5126 11.5699 457780.2122 48.6711 45.0686 PRESSURE: 616450 -236.077 12.6215 58.4769 12.6215 -397.366 -179.895 58.4769 -179.895 -150.175 GPRESSURE: 616450 -151.35 28.6371 169.504 -77.7497 -320.46 -152.225 50.5758 -156.149 -250.933 PRESSAVG: 616450 40.3229 55.4207 104.857 55.4207 13.0341 -73.9258 104.857 -73.9258 67.9043 GPRESSAVG: 616450 38.4735 56.4382 106.871 58.2354 20.1193 -73.3428 94.2653 -68.9063 65.15 ENERGY: 616450 2760.5350 12583.0105 6466.9586 266.9971 -120858.4449 1144.9233 0.0000 0.0000 31991.4965 -65644.5239 311.5284 -65423.9211 -65423.7557 309.6087 -261.2060 -240.9142 458041.3331 40.4204 41.2476 PRESSURE: 616500 -90.772 53.6216 84.8692 53.6216 67.8915 194.209 84.8692 194.209 -126.364 GPRESSURE: 616500 -90.0567 42.6428 212.24 25.999 77.0697 256.258 16.4004 169.638 9.90323 PRESSAVG: 616500 -6.01368 89.5685 -0.800164 89.5685 -102.563 -83.3349 -0.800164 -83.3349 28.5741 GPRESSAVG: 616500 -7.96768 77.0736 -4.13368 84.8502 -102.251 -88.5899 7.52234 -82.9815 27.8134 TIMING: 616500 CPU: 3230.69, 0.0282251/step Wall: 3230.69, 0.0282251/step, 1.06236 hours remaining, 81572 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: 616500 2836.4430 12409.4182 6541.9751 254.0366 -120646.3368 1182.0475 0.0000 0.0000 31744.9157 -65677.5007 309.1272 -65457.2123 -65456.6113 310.3317 -49.7483 -1.0279 458704.9894 -26.6676 -27.4686 PRESSURE: 616550 -59.3507 218.901 -85.7067 218.901 574.388 -37.5267 -85.7067 -37.5267 -251.641 GPRESSURE: 616550 25.723 253.034 -156.201 219.31 472.138 17.1783 -28.5176 -22.7123 -158.655 PRESSAVG: 616550 1.55088 64.939 -57.4969 64.939 49.4719 104.604 -57.4969 104.604 -72.3754 GPRESSAVG: 616550 1.96132 73.2818 -58.5118 67.355 35.1525 114.041 -71.9067 101.673 -63.3454 ENERGY: 616550 2831.2740 12521.8262 6562.5577 270.7641 -121066.5441 1404.6190 0.0000 0.0000 31645.5439 -65829.9593 308.1596 -65610.0727 -65607.0436 309.2591 87.7990 113.0687 457914.2150 -7.1175 -8.7439 PRESSURE: 616600 1.53358 139.204 58.3986 139.204 328.109 219.14 58.3986 219.14 72.2709 GPRESSURE: 616600 80.5454 153.465 175.197 59.7354 406.107 232.513 40.0634 189.062 44.26 PRESSAVG: 616600 41.3851 41.1177 66.8368 41.1177 6.04256 82.919 66.8368 82.919 29.9232 GPRESSAVG: 616600 35.4156 39.804 61.4975 34.5704 13.8257 72.713 84.1523 90.8742 32.5355 ENERGY: 616600 2913.7746 12333.7042 6575.2238 266.4033 -121392.6224 1664.3902 0.0000 0.0000 31763.0500 -65876.0764 309.3038 -65658.5897 -65642.5558 309.2952 133.9712 176.9709 457467.5600 25.7836 27.2589 PRESSURE: 616650 -237.312 -62.329 -75.0488 -62.329 147.756 27.5236 -75.0488 27.5236 -138.435 GPRESSURE: 616650 -264.75 9.84272 -54.7458 -280.125 66.6519 64.4369 -116.97 -75.2898 31.9276 PRESSAVG: 616650 -31.4559 87.5613 -126.82 87.5613 22.1452 49.3049 -126.82 49.3049 0.672256 GPRESSAVG: 616650 -31.1858 81.7751 -125.44 88.7188 17.3351 56.3505 -126.673 32.4595 6.52109 ENERGY: 616650 2839.2672 12356.2527 6554.5631 237.1201 -120912.2819 1324.1054 0.0000 0.0000 31824.7483 -65776.2252 309.9046 -65558.5780 -65547.2878 308.6296 -75.9973 -55.3901 458865.6349 -2.8795 -2.4432 PRESSURE: 616700 29.2473 -68.1846 -115.623 -68.1846 -9.11775 227.025 -115.623 227.025 91.9844 GPRESSURE: 616700 67.6501 28.4508 -238.77 -101.171 11.398 259.659 -136.08 203.157 128.498 PRESSAVG: 616700 100.845 5.00933 -21.7205 5.00933 18.3542 99.9367 -21.7205 99.9367 -13.5254 GPRESSAVG: 616700 101.779 12.9587 -10.3024 -1.18905 15.0345 98.5885 -29.9964 112.493 -13.4402 ENERGY: 616700 2842.7354 12406.6085 6522.0667 249.2777 -121193.6924 1507.6016 0.0000 0.0000 31706.4739 -65958.9287 308.7529 -65742.2777 -65727.2050 307.9776 37.3713 69.1819 457655.1227 35.2245 34.4578 PRESSURE: 616750 -366.381 52.5002 -347.024 52.5002 -202.801 -143.505 -347.024 -143.505 -194.934 GPRESSURE: 616750 -425.688 -36.5207 -246.735 97.7159 -83.8869 -74.156 -292.491 -14.1122 -222.688 PRESSAVG: 616750 -60.8855 -23.0727 -39.2176 -23.0727 48.4785 156.978 -39.2176 156.978 53.3289 GPRESSAVG: 616750 -55.5767 -26.8537 -42.4223 -19.0074 45.2485 161.049 -47.3813 154.518 52.5273 ENERGY: 616750 2870.1088 12412.0639 6544.4562 263.8268 -120812.5511 1125.0911 0.0000 0.0000 31639.7653 -65957.2389 308.1033 -65733.0841 -65747.7828 308.7325 -254.7051 -244.0875 457706.1734 13.6406 14.0664 PRESSURE: 616800 -502.168 -108.435 11.3147 -108.435 -28.7007 -34.7506 11.3147 -34.7506 -146.846 GPRESSURE: 616800 -359.216 -276.923 75.9421 -133.016 -46.5804 -201.149 -64.1048 -68.6723 -186.048 PRESSAVG: 616800 -59.1649 42.1428 -12.5919 42.1428 8.1541 -57.4274 -12.5919 -57.4274 12.3371 GPRESSAVG: 616800 -63.3538 32.3502 -12.2048 42.809 25.0734 -58.6843 2.67194 -60.9268 5.071 ENERGY: 616800 2910.7976 12319.0492 6524.2333 262.6657 -120965.1110 1316.9630 0.0000 0.0000 31855.1318 -65776.2703 310.2005 -65555.5939 -65562.0644 308.8013 -225.9050 -197.2812 457926.6321 -12.8912 -11.0698 PRESSURE: 616850 -97.3802 -146.464 95.5789 -146.464 115.17 -80.8446 95.5789 -80.8446 -32.1817 GPRESSURE: 616850 -54.912 -78.375 120.921 -122.691 82.4019 70.0218 121.593 -203.308 73.6276 PRESSAVG: 616850 98.0128 -105.89 105.138 -105.89 -50.0396 34.2448 105.138 34.2448 41.2759 GPRESSAVG: 616850 106.047 -96.2901 105.247 -104.96 -62.8503 37.6376 94.0961 27.5863 49.6817 ENERGY: 616850 2913.2351 12233.9939 6583.0896 263.7507 -121226.7386 1616.7665 0.0000 0.0000 31782.5189 -65833.3841 309.4934 -65613.9153 -65614.5532 308.7186 -4.7973 33.7058 457530.2858 29.7497 30.9595 PRESSURE: 616900 33.6996 178.191 -34.7643 178.191 290.944 100.585 -34.7643 100.585 572.735 GPRESSURE: 616900 -16.3784 198.408 -48.7662 148.481 299.292 -2.86844 -83.9384 116.58 634.363 PRESSAVG: 616900 -74.1811 -5.7161 108.442 -5.7161 -11.9663 12.084 108.442 12.084 -39.7677 GPRESSAVG: 616900 -86.1072 -2.61593 105.985 -0.460352 -11.5293 10.4587 115.226 19.4327 -45.3786 ENERGY: 616900 2789.4535 12335.3706 6680.6600 291.2856 -120834.7249 1295.7468 0.0000 0.0000 31568.7335 -65873.4748 307.4116 -65653.4608 -65654.4427 309.0018 299.1260 305.7591 458379.8608 -41.9717 -47.6717 PRESSURE: 616950 62.294 -206.287 -100.179 -206.287 63.0466 101.718 -100.179 101.718 -499.668 GPRESSURE: 616950 30.0497 -270.994 -128.547 -65.3783 -12.65 35.085 -33.4915 187.032 -374.703 PRESSAVG: 616950 41.6027 47.8955 8.34651 47.8955 32.2849 -60.3489 8.34651 -60.3489 -105.894 GPRESSAVG: 616950 45.3437 36.8915 17.1984 53.6881 30.8746 -51.8263 8.38615 -50.0417 -109.231 ENERGY: 616950 2832.8694 12327.3865 6606.3491 276.6596 -121217.3205 1548.3618 0.0000 0.0000 31810.4459 -65815.2483 309.7654 -65598.0065 -65590.9371 308.3610 -124.7756 -119.1012 458119.9474 -10.6689 -11.0042 PRESSURE: 617000 69.0811 -424.801 205.796 -424.801 151.463 -11.6954 205.796 -11.6954 -4.8615 GPRESSURE: 617000 117.393 -388.173 139.51 -339.966 163.916 10.2745 33.4487 -159.189 46.2157 PRESSAVG: 617000 46.3327 -35.1756 38.0502 -35.1756 7.85797 60.5523 38.0502 60.5523 24.0565 GPRESSAVG: 617000 38.3641 -19.0008 31.8555 -42.7058 10.6016 46.3122 31.1642 56.1997 28.2752 TIMING: 617000 CPU: 3244.97, 0.0285696/step Wall: 3244.97, 0.0285696/step, 1.07136 hours remaining, 81668 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: 617000 2905.7935 12226.7568 6631.0425 270.9549 -121299.2208 1495.4145 0.0000 0.0000 32000.7465 -65768.5121 311.6185 -65549.7744 -65546.6803 309.4927 71.8941 109.1751 458458.0107 26.0824 25.7470 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 617000 WRITING COORDINATES TO DCD FILE AT STEP 617000 WRITING COORDINATES TO RESTART FILE AT STEP 617000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 617000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 617050 366.83 1.42471 -22.5005 1.42471 -486.846 88.2812 -22.5005 88.2812 -513.927 GPRESSURE: 617050 381.925 -119.217 -105.239 -19.8701 -354.753 18.8121 -76.3517 159.905 -539.296 PRESSAVG: 617050 -5.82689 -38.4897 -95.9849 -38.4897 -73.2974 -9.17543 -95.9849 -9.17543 -71.5825 GPRESSAVG: 617050 2.81715 -50.0769 -96.1941 -36.5999 -72.9267 -7.27001 -94.268 -24.0733 -77.1564 ENERGY: 617050 2881.1703 12379.3204 6581.6686 247.9216 -121025.4794 1447.6416 0.0000 0.0000 31864.5635 -65623.1934 310.2923 -65404.7660 -65399.8091 309.8400 -211.3141 -170.7084 458358.7502 -50.2356 -49.0887 PRESSURE: 617100 54.7101 -226.415 -46.7556 -226.415 -48.8685 -217.294 -46.7556 -217.294 380.871 GPRESSURE: 617100 128.469 -199.501 54.6816 -348.911 48.0638 -312.682 38.0553 -92.5901 291.923 PRESSAVG: 617100 88.403 -60.0812 -20.583 -60.0812 -51.589 20.5963 -20.583 20.5963 5.36687 GPRESSAVG: 617100 88.4988 -44.5748 -15.1685 -66.2238 -47.5344 13.5434 -14.2348 30.9996 1.97163 ENERGY: 617100 2873.9853 12408.7615 6613.8923 259.7978 -120717.7769 1406.6901 0.0000 0.0000 31680.8297 -65473.8203 308.5032 -65259.5448 -65237.6315 308.7632 128.9042 156.1521 458327.6223 14.0603 14.3120 PRESSURE: 617150 -646.086 19.9027 -16.2212 19.9027 -217.948 -5.65343 -16.2212 -5.65343 227.909 GPRESSURE: 617150 -559.889 -49.5295 -26.3146 111.689 -144.118 -133.741 25.9395 -77.3241 193.738 PRESSAVG: 617150 -88.4836 -38.5016 -81.6467 -38.5016 -111.777 -39.6888 -81.6467 -39.6888 73.1634 GPRESSAVG: 617150 -77.5163 -56.8812 -82.3061 -23.1864 -115.067 -41.1531 -72.0611 -46.0091 69.3363 ENERGY: 617150 2861.6135 12321.2763 6610.3176 287.8327 -120974.5267 1389.5587 0.0000 0.0000 32068.6059 -65435.3219 312.2793 -65218.5542 -65203.3715 309.7907 -212.0417 -170.0896 458694.4963 -42.3658 -41.0823 PRESSURE: 617200 44.1065 182.204 292 182.204 69.8021 -192.381 292 -192.381 -54.8568 GPRESSURE: 617200 57.854 217.016 187.386 157.143 104.046 -238.268 319.054 -19.3478 -53.8764 PRESSAVG: 617200 28.6901 -11.6274 99.9794 -11.6274 65.3108 -98.681 99.9794 -98.681 -6.3014 GPRESSAVG: 617200 21.3753 2.60555 108.122 -20.7546 65.6725 -100.138 92.746 -99.3734 -6.91439 ENERGY: 617200 2980.5785 12566.4465 6652.7536 269.1696 -121137.2252 1556.8542 0.0000 0.0000 31591.6740 -65519.7488 307.6350 -65298.6773 -65296.6526 310.2985 19.6839 36.0079 457560.8060 29.2332 26.7111 PRESSURE: 617250 93.7343 -69.4268 228.437 -69.4268 -150.828 -151.591 228.437 -151.591 -317.554 GPRESSURE: 617250 34.1202 -71.6191 215.638 -31.373 -99.8871 -78.3232 222.259 -89.7817 -274.6 PRESSAVG: 617250 -49.2428 -39.0239 103.461 -39.0239 4.78524 -28.3791 103.461 -28.3791 -14.4662 GPRESSAVG: 617250 -52.195 -43.7706 95.0872 -40.7567 4.00889 -30.6299 94.3706 -18.7692 -8.85114 ENERGY: 617250 2945.8853 12368.6328 6596.6610 259.7563 -120420.9710 1287.1786 0.0000 0.0000 31511.3297 -65451.5275 306.8526 -65228.9422 -65236.6188 308.9184 -124.8826 -113.4555 458702.4993 -19.6413 -19.0124 PRESSURE: 617300 -434.309 -161.357 -14.7385 -161.357 331.591 281.708 -14.7385 281.708 478.946 GPRESSURE: 617300 -254.725 -234.602 -119.86 -177.34 312.836 198.825 15.4305 239.324 393.72 PRESSAVG: 617300 33.4277 34.4764 -19.7993 34.4764 5.49432 31.982 -19.7993 31.982 18.8459 GPRESSAVG: 617300 37.2485 26.735 -5.8395 42.1445 9.91714 44.9063 -21.484 20.0226 11.8428 ENERGY: 617300 2899.0405 12490.8250 6629.8099 282.4414 -121099.9479 1554.8144 0.0000 0.0000 31694.4825 -65548.5342 308.6361 -65328.0489 -65327.2023 308.6844 125.4091 150.6102 457276.2415 19.2560 19.6695 PRESSURE: 617350 236.631 36.3966 49.6494 36.3966 -239.895 174.257 49.6494 174.257 -48.9258 GPRESSURE: 617350 20.5048 -53.6591 -103.444 -32.3128 -51.2265 -87.3001 180.239 151.177 44.8524 PRESSAVG: 617350 21.724 85.6329 -15.0311 85.6329 -14.4595 -74.5137 -15.0311 -74.5137 26.8665 GPRESSAVG: 617350 14.1457 92.101 -29.2732 83.5037 -17.4108 -96.5733 -2.6796 -76.9371 33.904 ENERGY: 617350 2951.3848 12390.4834 6624.2321 242.7548 -120854.3892 1316.3001 0.0000 0.0000 31833.8639 -65495.3703 309.9934 -65274.8794 -65272.2708 310.0681 -17.3964 4.7103 457947.9043 11.3770 10.2129 PRESSURE: 617400 -31.1811 23.1806 -260.631 23.1806 182.651 235.733 -260.631 235.733 170.777 GPRESSURE: 617400 -19.3366 -93.1304 -180.096 0.868542 245.553 179.062 -174.363 254.865 156.028 PRESSAVG: 617400 74.0103 39.9889 66.0394 39.9889 49.6608 -65.0295 66.0394 -65.0295 20.5219 GPRESSAVG: 617400 73.7221 35.8092 82.2378 46.0432 50.2243 -66.1244 53.8316 -64.7814 19.5959 ENERGY: 617400 2904.8337 12498.6478 6625.5268 260.6553 -121112.0761 1447.5680 0.0000 0.0000 31972.7949 -65402.0496 311.3463 -65180.6674 -65182.4570 310.4658 107.4154 127.4147 456638.6224 48.0643 47.8474 PRESSURE: 617450 -402.807 274.902 -2.60281 274.902 -296.197 -221.308 -2.60281 -221.308 -227.677 GPRESSURE: 617450 -356.952 213.779 30.4919 224.685 -313.658 -132.751 -2.39168 -292.595 -181.65 PRESSAVG: 617450 -0.564437 87.1709 -105.619 87.1709 5.97662 18.2366 -105.619 18.2366 -0.47513 GPRESSAVG: 617450 -4.42912 91.8621 -109.123 77.0315 0.544765 24.4198 -97.8846 16.9351 4.49134 ENERGY: 617450 2927.1033 12374.5296 6594.3155 261.4226 -120723.7623 1258.1886 0.0000 0.0000 31903.0143 -65405.1883 310.6668 -65182.9183 -65184.1991 310.7363 -308.8936 -284.0863 457861.6105 1.6457 0.2023 PRESSURE: 617500 703.462 -294.439 -296.19 -294.439 264.914 -206.931 -296.19 -206.931 513.383 GPRESSURE: 617500 790.068 -105.468 -261.248 -240.356 274.929 -181.881 -245.89 -239.472 508.747 PRESSAVG: 617500 -36.4096 -115.736 -61.3443 -115.736 -5.69995 -126.246 -61.3443 -126.246 33.1765 GPRESSAVG: 617500 -33.891 -107.26 -50.2956 -117.632 -4.14947 -123.352 -62.7147 -125.276 24.0339 TIMING: 617500 CPU: 3259.1, 0.0282566/step Wall: 3259.1, 0.0282566/step, 1.0557 hours remaining, 81588 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: 617500 2900.3572 12443.8911 6570.1366 265.5107 -120902.2362 1288.2211 0.0000 0.0000 31942.8582 -65491.2612 311.0548 -65272.0516 -65260.4159 309.3983 493.9197 524.5815 457077.0100 -2.9777 -4.6689 PRESSURE: 617550 -437.515 517.736 -68.6603 517.736 171.058 -297.604 -68.6603 -297.604 -293.268 GPRESSURE: 617550 -289.719 202.732 -104.578 456.537 186.437 -212.921 -106.032 -419.409 -349.962 PRESSAVG: 617550 -10.6189 18.6119 -87.3046 18.6119 -35.3079 -179.804 -87.3046 -179.804 -46.8412 GPRESSAVG: 617550 -15.991 9.29018 -88.473 24.9922 -35.2995 -178.375 -90.9418 -186.962 -39.899 ENERGY: 617550 2894.5458 12605.8371 6589.5911 272.6121 -120786.8434 1302.2917 0.0000 0.0000 31722.2826 -65399.6829 308.9068 -65174.2342 -65187.8276 310.0626 -186.5749 -151.0814 458886.9436 -30.9227 -30.3965 PRESSURE: 617600 312.959 -92.8576 158.012 -92.8576 70.0028 14.6666 158.012 14.6666 -92.083 GPRESSURE: 617600 481.89 -35.3983 123.296 -106.486 29.7046 -45.2362 124.508 63.0732 -124.687 PRESSAVG: 617600 -80.2553 -0.447386 -78.091 -0.447386 71.1655 -25.688 -78.091 -25.688 45.9064 GPRESSAVG: 617600 -74.5821 2.40503 -80.592 0.513506 70.629 -17.8179 -80.8601 -25.8655 47.8904 ENERGY: 617600 2924.2014 12446.2937 6615.7136 279.5112 -120991.8810 1505.8498 0.0000 0.0000 31810.4267 -65409.8847 309.7652 -65186.9913 -65188.4432 310.1820 96.9597 128.9693 459313.1190 12.2722 14.6458 PRESSURE: 617650 -303.111 13.3933 97.5134 13.3933 -9.26947 69.2327 97.5134 69.2327 -390.969 GPRESSURE: 617650 -219.724 179.024 123.649 41.1936 5.0539 24.4809 -46.7203 -12.1778 -433.443 PRESSAVG: 617650 -11.9883 -51.812 -128.799 -51.812 -54.4238 14.3569 -128.799 14.3569 -25.2121 GPRESSAVG: 617650 -10.7754 -52.6977 -133.11 -41.1176 -43.341 7.30294 -117.567 25.5352 -33.4195 ENERGY: 617650 2801.6002 12420.7107 6623.6560 281.7629 -120875.5828 1339.3088 0.0000 0.0000 31899.9076 -65508.6367 310.6365 -65290.3284 -65275.3396 309.4368 -234.4498 -216.0379 458741.2531 -30.5414 -29.1786 PRESSURE: 617700 94.4389 -2.21031 3.70169 -2.21031 -58.1607 -340.598 3.70169 -340.598 382.466 GPRESSURE: 617700 60.9221 -55.0392 -9.40075 -96.0641 84.0274 -316.294 -14.7143 -107.878 380.559 PRESSAVG: 617700 11.2931 -102.336 0.42111 -102.336 -59.4208 45.8102 0.42111 45.8102 -1.2299 GPRESSAVG: 617700 9.23263 -106.477 12.7313 -101.109 -56.2099 40.6424 -7.66579 44.2345 2.49994 ENERGY: 617700 2868.1424 12571.4167 6598.7722 273.8440 -120902.4907 1427.9065 0.0000 0.0000 31709.6734 -65452.7355 308.7841 -65228.1465 -65236.5390 310.2950 139.5814 175.1695 458846.6292 -16.4525 -14.8258 PRESSURE: 617750 -124.383 -175.138 -64.7831 -175.138 -330.779 -41.1773 -64.7831 -41.1773 -81.9854 GPRESSURE: 617750 -54.6518 -77.3857 33.3439 -217.75 -304.635 -115.736 -205.729 -62.604 -114.35 PRESSAVG: 617750 -67.5725 -69.4475 -54.302 -69.4475 42.4659 51.5976 -54.302 51.5976 85.4576 GPRESSAVG: 617750 -75.7627 -65.9573 -49.1407 -76.4452 37.7719 61.1215 -44.0269 50.3155 96.7219 ENERGY: 617750 2813.1772 12531.2113 6629.9619 257.4677 -121080.6238 1353.3245 0.0000 0.0000 31895.9983 -65599.4828 310.5985 -65379.9735 -65367.3115 309.9269 -179.0493 -157.8789 459596.7149 20.1170 19.5770 PRESSURE: 617800 184.499 107.076 274.162 107.076 63.6986 150.133 274.162 150.133 -208.33 GPRESSURE: 617800 211.082 38.9643 276.885 98.1331 168.027 49.7029 272.268 81.5898 -214.064 PRESSAVG: 617800 -81.8145 -30.5172 80.931 -30.5172 -91.9116 -19.8978 80.931 -19.8978 21.618 GPRESSAVG: 617800 -69.8107 -33.5134 79.3512 -28.3482 -91.3092 -28.3386 79.4151 -25.1129 10.8963 ENERGY: 617800 2900.9134 12519.7289 6582.0042 249.2627 -121113.5418 1507.3361 0.0000 0.0000 31831.7998 -65522.4968 309.9733 -65298.2737 -65303.7766 310.5029 13.2890 55.0149 458285.2974 -50.7027 -50.0745 PRESSURE: 617850 -195.389 143.196 -14.7879 143.196 -386.261 239.148 -14.7879 239.148 -316.005 GPRESSURE: 617850 -222.069 194.005 -10.5496 137.764 -309.075 263.07 -51.0496 270.459 -287.811 PRESSAVG: 617850 70.8098 29.9761 36.751 29.9761 150.656 76.5032 36.751 76.5032 51.6771 GPRESSAVG: 617850 62.2407 25.1478 43.2356 34.4244 149.416 78.6345 37.3981 80.013 58.5934 ENERGY: 617850 2906.0339 12442.0761 6577.8417 253.6477 -120579.7437 994.8702 0.0000 0.0000 31760.1476 -65645.1266 309.2756 -65418.6034 -65436.0749 310.1797 -299.2186 -272.9847 459632.0027 91.0476 90.0832 PRESSURE: 617900 -354.995 55.5992 7.77311 55.5992 -381.692 155.306 7.77311 155.306 -152.702 GPRESSURE: 617900 -290.364 156.429 -73.2249 72.8377 -302.996 101.755 -65.551 110.187 -155.012 PRESSAVG: 617900 -116.441 -72.3422 7.42216 -72.3422 4.18443 43.0076 7.42216 43.0076 0.916951 GPRESSAVG: 617900 -110.323 -66.4065 -9.39035 -68.1561 3.02987 44.6998 7.48757 39.2091 -1.61837 ENERGY: 617900 2928.0364 12596.1170 6555.3144 287.1887 -120832.9212 1304.4238 0.0000 0.0000 31673.8100 -65488.0309 308.4348 -65269.7548 -65257.6275 308.9136 -296.4627 -249.4574 460100.6891 -37.1132 -36.3037 PRESSURE: 617950 4.48714 -114.294 174.223 -114.294 273.418 -396.596 174.223 -396.596 -237.705 GPRESSURE: 617950 6.42294 6.95487 -4.33934 -154.247 259.349 -491.092 191.863 -273.09 -160.41 PRESSAVG: 617950 -78.2659 -13.4397 -96.3354 -13.4397 -130.961 -102.951 -96.3354 -102.951 4.75944 GPRESSAVG: 617950 -84.8915 -13.9329 -81.7711 -12.3031 -131.606 -107.38 -93.8581 -91.0567 6.16725 ENERGY: 617950 2840.1058 12561.1843 6564.3066 254.0014 -120859.2126 1265.2455 0.0000 0.0000 31700.0753 -65674.2938 308.6906 -65456.5447 -65440.4492 309.4069 13.4002 35.1209 459866.4141 -68.1560 -70.1102 WRITING COORDINATES TO DCD FILE AT STEP 618000 WRITING COORDINATES TO RESTART FILE AT STEP 618000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 618000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 618000 -74.0317 64.2877 -116.759 64.2877 -172.368 104.818 -116.759 104.818 -538.617 GPRESSURE: 618000 -55.9002 125.579 -175.378 73.1912 -89.9097 153.045 -119.425 43.0205 -562.537 PRESSAVG: 618000 40.2417 63.1385 46.226 63.1385 59.5863 -16.2203 46.226 -16.2203 -46.9323 GPRESSAVG: 618000 35.0047 61.2706 37.6768 64.7557 61.8551 -17.6999 46.7744 -37.0065 -44.8067 TIMING: 618000 CPU: 3273.39, 0.0285736/step Wall: 3273.39, 0.0285736/step, 1.06357 hours remaining, 81623 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: 618000 2921.6000 12373.8471 6555.0271 252.5256 -121023.9146 1427.7944 0.0000 0.0000 31824.4681 -65668.6524 309.9019 -65450.7805 -65438.3746 309.3159 -261.6721 -236.1156 459078.9911 17.6319 17.3510 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 618000 PRESSURE: 618050 69.4379 1.08695 -175.534 1.08695 -453.313 -59.8837 -175.534 -59.8837 259.606 GPRESSURE: 618050 121.832 -133.055 -82.2683 112.898 -328.054 -66.468 -139.898 -72.3816 211.333 PRESSAVG: 618050 63.1173 -34.6578 -67.6742 -34.6578 48.5527 -1.2574 -67.6742 -1.2574 -13.4752 GPRESSAVG: 618050 71.7547 -41.925 -66.8303 -37.0838 46.9487 5.0117 -63.6908 9.2295 -22.8055 ENERGY: 618050 2867.0563 12432.8359 6590.3577 261.8875 -120967.4561 1495.3744 0.0000 0.0000 31704.7029 -65615.2413 308.7357 -65396.3446 -65386.2435 309.2888 -41.4228 1.7038 459865.1176 32.7316 31.9660 PRESSURE: 618100 -111.948 -55.2489 -145.271 -55.2489 87.1247 76.8487 -145.271 76.8487 -42.6303 GPRESSURE: 618100 -57.2839 -98.3284 -86.3073 -97.8736 132.48 196.098 23.8774 -54.4624 -29.7181 PRESSAVG: 618100 -96.6069 -51.4401 -68.6954 -51.4401 53.0071 -120.083 -68.6954 -120.083 11.3742 GPRESSAVG: 618100 -93.5161 -51.1208 -67.8609 -46.8228 46.7235 -123.28 -68.8382 -130.07 15.5742 ENERGY: 618100 2858.3973 12379.6616 6513.2492 259.1579 -120750.4300 1419.1645 0.0000 0.0000 31726.6226 -65594.1768 308.9491 -65369.4197 -65381.8714 308.8771 -22.4846 15.1593 459455.8844 -10.7419 -10.4062 PRESSURE: 618150 -470.845 29.0219 -97.2918 29.0219 -16.4185 -78.0973 -97.2918 -78.0973 149.155 GPRESSURE: 618150 -458.466 -16.2003 -46.6583 142.706 174.658 -136.344 -64.8032 -16.1322 65.6491 PRESSAVG: 618150 -43.2181 -123.328 -32.1606 -123.328 73.7357 73.8634 -32.1606 73.8634 62.1711 GPRESSAVG: 618150 -38.7052 -119.496 -32.8187 -127.084 76.9003 70.5376 -35.5071 77.0878 58.8474 ENERGY: 618150 2900.2216 12423.6562 6560.1973 241.9035 -120751.3255 1405.9417 0.0000 0.0000 31788.1407 -65431.2643 309.5482 -65203.2241 -65229.4132 310.7359 -112.7027 -72.7196 458878.9480 30.8962 32.3475 PRESSURE: 618200 176.908 -56.3485 28.2432 -56.3485 -99.9609 40.8969 28.2432 40.8969 309.969 GPRESSURE: 618200 123.433 -180.477 43.785 123.067 -119.316 117.967 -15.2794 79.3791 403.87 PRESSAVG: 618200 -53.5153 32.0395 -34.2511 32.0395 -14.7003 -156.528 -34.2511 -156.528 -131.996 GPRESSAVG: 618200 -59.2619 34.1192 -38.166 32.1348 -9.13881 -145.274 -35.2462 -172.308 -132.818 ENERGY: 618200 2913.3069 12478.8355 6582.2887 267.7694 -120607.4918 1215.5778 0.0000 0.0000 31770.9401 -65378.7734 309.3807 -65155.1390 -65163.1065 310.5362 128.9720 135.9955 458247.8049 -66.7371 -67.0728 PRESSURE: 618250 -32.6511 -100.511 185.49 -100.511 127.1 -97.1052 185.49 -97.1052 485.443 GPRESSURE: 618250 69.854 -37.6965 221.577 -73.4916 150.424 -164.404 168.825 -117.861 433.462 PRESSAVG: 618250 40.459 -83.3198 -37.6015 -83.3198 -23.3451 -76.7362 -37.6015 -76.7362 41.0454 GPRESSAVG: 618250 54.3206 -98.0901 -37.4596 -64.8087 -36.8088 -83.4105 -32.4513 -69.8206 41.4266 ENERGY: 618250 2841.5899 12451.8123 6591.9406 281.8844 -120982.1512 1510.2191 0.0000 0.0000 32010.1838 -65294.5211 311.7104 -65075.7540 -65065.6658 310.4527 193.2974 217.9134 458167.2809 19.3864 19.6461 PRESSURE: 618300 147.331 -98.903 425.92 -98.903 337.143 157.911 425.92 157.911 94.9853 GPRESSURE: 618300 189.588 -83.4573 354.098 23.1129 385.127 213.856 270.748 238.632 85.9384 PRESSAVG: 618300 -62.9013 65.6607 121.495 65.6607 8.61112 67.9628 121.495 67.9628 -52.4459 GPRESSAVG: 618300 -66.8451 70.8427 119.623 69.3515 16.9982 70.4625 108.872 66.6165 -54.5854 ENERGY: 618300 2858.1695 12536.5292 6616.7112 256.0969 -120932.3530 1450.3516 0.0000 0.0000 31905.2305 -65309.2641 310.6884 -65087.8685 -65084.1678 310.7356 193.1532 220.2177 457125.6693 -35.5787 -34.8108 PRESSURE: 618350 319.708 63.1839 88.7286 63.1839 121.557 70.0609 88.7286 70.0609 -125.068 GPRESSURE: 618350 318.403 74.864 -6.3767 239.776 195.373 100.554 196.549 75.1816 -113.633 PRESSAVG: 618350 49.7436 -39.3037 96.1319 -39.3037 -20.8936 44.8256 96.1319 44.8256 82.2721 GPRESSAVG: 618350 42.5431 -38.2658 92.4563 -42.2795 -16.9103 45.1458 89.3661 57.8684 87.6788 ENERGY: 618350 2861.0397 12524.2539 6579.1924 248.6105 -120611.4049 1099.2375 0.0000 0.0000 32162.8331 -65136.2378 313.1969 -64912.3677 -64920.6024 310.3889 105.3990 133.3811 458006.5966 37.0407 37.7705 LDB: TIME 3290.89 LOAD: AVG 2.57331 MAX 2.74602 PROXIES: TOTAL 426 MAXPE 7 MAXPATCH 8 None 0.653119 LDB: TIME 3290.9 LOAD: AVG 2.57331 MAX 2.62459 PROXIES: TOTAL 446 MAXPE 9 MAXPATCH 9 Refine 0.653119 PRESSURE: 618400 -236.242 -300.006 -241.677 -300.006 -118.352 -4.87013 -241.677 -4.87013 -309.884 GPRESSURE: 618400 -152.22 -275.31 -152.195 -222.661 -113.755 -56.9742 -247.277 -136.844 -300.276 PRESSAVG: 618400 -75.8294 -83.3586 -32.1932 -83.3586 -19.2804 -45.6591 -32.1932 -45.6591 45.1071 GPRESSAVG: 618400 -62.592 -85.0969 -25.919 -78.9422 -27.094 -51.6575 -34.1522 -52.2671 45.6353 ENERGY: 618400 2871.1954 12471.6330 6582.1643 261.9893 -120660.6243 1285.8236 0.0000 0.0000 31929.2708 -65258.5480 310.9225 -65035.2995 -65040.3623 311.5182 -221.4927 -188.7503 458400.2464 -16.6676 -14.6836 PRESSURE: 618450 -54.0023 -134.79 3.75191 -134.79 -474.369 70.7639 3.75191 70.7639 405.226 GPRESSURE: 618450 -79.3846 -35.1421 -81.1481 -133.904 -336.972 138.653 3.70253 112.002 350.539 PRESSAVG: 618450 59.9744 21.1313 -31.4352 21.1313 17.2935 124.715 -31.4352 124.715 -50.8236 GPRESSAVG: 618450 56.8704 38.5054 -40.8881 5.01072 25.3236 130.846 -31.5522 119.031 -57.4742 ENERGY: 618450 2839.9644 12527.9767 6568.7372 234.0631 -120746.5471 1286.3987 0.0000 0.0000 31976.7232 -65312.6838 311.3845 -65093.8646 -65081.5562 311.4802 -41.0481 -21.9393 458934.3470 8.8148 8.2399 PRESSURE: 618500 -372.372 265.568 71.8051 265.568 -139.246 144.915 71.8051 144.915 -60.3808 GPRESSURE: 618500 -274.255 220.951 63.381 206.632 -163.246 22.498 7.18372 129.625 -53.5921 PRESSAVG: 618500 -2.95036 -78.2072 -33.1757 -78.2072 17.4727 36.8128 -33.1757 36.8128 -1.50124 GPRESSAVG: 618500 -1.58103 -72.3994 -25.7547 -54.8563 11.7826 33.6931 -35.4748 31.9978 -1.61708 TIMING: 618500 CPU: 3287.54, 0.0283071/step Wall: 3287.54, 0.0283071/step, 1.04972 hours remaining, 81528 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: 618500 2891.2338 12418.3865 6650.5277 269.1957 -120761.3807 1366.7091 0.0000 0.0000 31855.9553 -65309.3726 310.2085 -65085.9233 -65091.8641 310.6095 -190.6662 -163.6975 459222.8228 4.3404 2.8615 PRESSURE: 618550 -432.739 10.5707 8.61727 10.5707 220.259 -74.9539 8.61727 -74.9539 403.256 GPRESSURE: 618550 -417.821 35.1258 42.4501 -8.95773 277.835 -24.5829 -26.9239 26.8096 405.621 PRESSAVG: 618550 -38.9303 13.4791 -6.59995 13.4791 11.7065 55.7276 -6.59995 55.7276 38.9738 GPRESSAVG: 618550 -41.0166 10.7209 -11.6374 -1.17331 16.2514 59.9272 -5.39062 71.5839 36.5367 ENERGY: 618550 2838.2674 12400.0516 6599.4944 255.2620 -120984.8108 1657.1757 0.0000 0.0000 31807.0940 -65427.4658 309.7327 -65201.4104 -65217.4946 309.1346 63.5917 88.5450 458086.6833 3.9167 3.9238 PRESSURE: 618600 184.756 203.347 -103.602 203.347 -98.1726 178.139 -103.602 178.139 -137.317 GPRESSURE: 618600 152.97 304.714 -60.8228 268.257 -12.3484 164.049 -134.035 195.416 -149.538 PRESSAVG: 618600 -40.5275 31.1297 -44.4351 31.1297 -38.4796 -63.1911 -44.4351 -63.1911 -107.595 GPRESSAVG: 618600 -46.443 29.2318 -44.5197 29.2195 -41.9508 -73.2718 -53.4806 -64.8136 -98.4932 ENERGY: 618600 2907.7131 12552.7185 6624.3073 275.9575 -120927.1925 1377.1409 0.0000 0.0000 31764.9785 -65424.3765 309.3226 -65203.8950 -65199.1091 310.3515 -16.9113 -2.9721 458425.9436 -62.2008 -62.2957 PRESSURE: 618650 -800.04 212.499 -117.594 212.499 -474.493 -93.4625 -117.594 -93.4625 286.559 GPRESSURE: 618650 -652.976 218.042 1.56775 44.0993 -445.475 -52.6995 -133.152 -168.911 185.442 PRESSAVG: 618650 -94.485 -0.947693 -19.0032 -0.947693 -18.907 6.82365 -19.0032 6.82365 -47.1397 GPRESSAVG: 618650 -95.0091 4.01529 -13.436 3.53373 -12.8258 9.16052 -0.262166 6.39958 -52.1691 ENERGY: 618650 2896.7776 12388.0779 6650.1218 269.3704 -120919.5170 1315.7927 0.0000 0.0000 31844.2856 -65555.0910 310.0949 -65335.3017 -65327.6810 309.4857 -329.3246 -304.3361 458897.7058 -53.5106 -53.3347 PRESSURE: 618700 493.995 -151.394 -42.0879 -151.394 299.632 -97.0461 -42.0879 -97.0461 253.308 GPRESSURE: 618700 519.525 -96.5982 17.4958 -153.971 258.495 -42.9096 11.5633 -208.661 319.063 PRESSAVG: 618700 -13.0059 -31.9016 -47.2418 -31.9016 43.8941 16.6743 -47.2418 16.6743 75.9464 GPRESSAVG: 618700 -7.27704 -35.5738 -45.9328 -36.0299 31.9826 23.0263 -48.0332 3.09625 81.2642 ENERGY: 618700 2929.3207 12423.8245 6603.7316 262.2951 -121038.7860 1549.4217 0.0000 0.0000 31832.6977 -65437.4946 309.9820 -65216.8106 -65216.1494 309.3904 348.9784 365.6943 457893.8394 35.6115 35.3232 PRESSURE: 618750 66.7825 124.281 -204.153 124.281 81.9933 -2.27028 -204.153 -2.27028 60.3787 GPRESSURE: 618750 -11.2163 100.771 -59.1098 108.371 303.869 38.6206 -75.5836 23.6367 -2.8802 PRESSAVG: 618750 3.94173 14.3492 -11.507 14.3492 -2.87162 9.6101 -11.507 9.6101 -34.3187 GPRESSAVG: 618750 -9.88268 14.5393 -16.4644 20.5994 8.92948 8.32559 -12.3432 24.07 -32.3387 ENERGY: 618750 2898.3785 12441.0710 6575.5600 248.2465 -120738.4943 1362.5810 0.0000 0.0000 31779.8719 -65432.7853 309.4676 -65207.7350 -65222.4540 309.6919 69.7182 96.5910 458512.6163 -11.0829 -11.0973 PRESSURE: 618800 -619.776 -93.2216 -177.39 -93.2216 -392.862 174.34 -177.39 174.34 -436.765 GPRESSURE: 618800 -546.437 -170.749 -182.156 -34.4517 -308.644 199.92 -226.772 100.786 -531.775 PRESSAVG: 618800 -37.3049 -22.7978 32.4014 -22.7978 64.0011 -26.6526 32.4014 -26.6526 -33.2193 GPRESSAVG: 618800 -27.6372 -17.4958 40.7569 -28.354 66.6648 -27.6482 42.7193 -34.7005 -41.0292 ENERGY: 618800 2886.6483 12504.8854 6539.7530 254.1570 -120722.9459 1185.7896 0.0000 0.0000 32021.1974 -65330.5151 311.8176 -65108.6651 -65112.1418 310.0689 -483.1344 -462.2853 460043.8067 -2.1744 -0.6672 PRESSURE: 618850 135.829 -258.41 259.057 -258.41 211.294 141.164 259.057 141.164 83.067 GPRESSURE: 618850 231.393 -175.231 359.951 -144.347 257.178 -9.90044 170.098 147.944 -24.3081 PRESSAVG: 618850 -37.0049 52.637 -38.0234 52.637 64.5659 39.4402 -38.0234 39.4402 -73.393 GPRESSAVG: 618850 -39.3988 45.8823 -44.2277 57.3192 64.9232 44.0883 -37.6106 44.2664 -73.867 ENERGY: 618850 2905.4947 12468.8269 6602.0613 263.3937 -120877.1667 1505.2004 0.0000 0.0000 31876.1051 -65256.0846 310.4047 -65032.6207 -65039.7411 310.6631 143.3967 154.7542 459922.4972 -15.2773 -16.1142 PRESSURE: 618900 -285.107 -69.3504 127.932 -69.3504 16.1444 -2.6446 127.932 -2.6446 128.986 GPRESSURE: 618900 -200.308 -37.0305 30.7959 -12.7171 91.4732 -75.2337 72.8481 -14.5019 32.996 PRESSAVG: 618900 42.0593 -96.9601 119.276 -96.9601 -15.3768 20.3459 119.276 20.3459 -5.72224 GPRESSAVG: 618900 42.6525 -98.8811 113.505 -91.2164 -9.90512 11.012 113.956 20.1465 -6.86859 ENERGY: 618900 2917.2025 12429.2365 6572.9490 265.0950 -120648.7191 1231.9375 0.0000 0.0000 31897.1983 -65335.1004 310.6101 -65115.7248 -65108.2891 310.3049 -46.6588 -25.2797 459441.1750 6.9868 8.6263 PRESSURE: 618950 -184.689 -219.033 13.4262 -219.033 375.383 -320.351 13.4262 -320.351 337.66 GPRESSURE: 618950 -240.642 -112.663 90.6125 -214.225 404.481 -385.836 25.9017 -258.792 398.615 PRESSAVG: 618950 -50.9324 -56.1885 137.229 -56.1885 3.67658 -13.9273 137.229 -13.9273 -92.5913 GPRESSAVG: 618950 -49.4084 -47.5113 134.58 -63.6754 1.53244 -7.52588 134.636 -23.1181 -90.7053 ENERGY: 618950 2865.6522 12546.3886 6581.2542 265.6906 -120896.5637 1536.4986 0.0000 0.0000 31845.9889 -65255.0907 310.1115 -65031.5758 -65039.8853 310.7437 176.1180 187.4849 458565.8551 -46.6157 -46.1937 WRITING COORDINATES TO DCD FILE AT STEP 619000 WRITING COORDINATES TO RESTART FILE AT STEP 619000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 619000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 619000 -100.821 196.41 131.068 196.41 -98.3781 -65.8476 131.068 -65.8476 -372.309 GPRESSURE: 619000 -145.575 145.869 237.464 60.6582 -40.4231 -15.3053 -31.6322 -42.4577 -294.114 PRESSAVG: 619000 0.993607 64.057 -7.96397 64.057 48.4608 -8.76896 -7.96397 -8.76896 -57.225 GPRESSAVG: 619000 -2.0568 56.4998 -15.5947 51.9893 44.0389 -1.05921 0.583762 2.17907 -52.1773 TIMING: 619000 CPU: 3301.66, 0.0282358/step Wall: 3301.66, 0.0282358/step, 1.04316 hours remaining, 81673 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: 619000 2833.7434 12408.9306 6584.3233 266.1711 -120752.0684 1227.1546 0.0000 0.0000 32091.4875 -65340.2579 312.5021 -65120.3286 -65113.5808 310.5004 -190.5025 -160.0374 459879.5284 -2.5902 -3.3984 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 619000 PRESSURE: 619050 -59.7222 -203.392 123.833 -203.392 56.5203 261.711 123.833 261.711 53.9747 GPRESSURE: 619050 102.423 -98.7834 23.0981 -315.123 -65.429 161.51 85.4035 348.213 68.5178 PRESSAVG: 619050 -37.1361 -70.4324 96.5581 -70.4324 42.1153 45.4571 96.5581 45.4571 -102.219 GPRESSAVG: 619050 -39.5281 -67.4444 92.3008 -70.7021 55.885 43.7875 99.5741 34.6943 -108.813 ENERGY: 619050 2936.6201 12412.1095 6554.4801 250.7143 -121210.3318 1548.1805 0.0000 0.0000 32059.1459 -65449.0813 312.1872 -65227.6100 -65226.2176 310.8709 16.9243 35.1705 458474.4403 -32.4132 -30.8186 PRESSURE: 619100 277.876 -127.636 -31.068 -127.636 355.534 139.36 -31.068 139.36 595.705 GPRESSURE: 619100 306.16 -104.358 86.4489 -76.1689 386.206 144.58 -38.255 183.874 582.334 PRESSAVG: 619100 62.4529 -120.301 -20.3472 -120.301 12.1616 56.621 -20.3472 56.621 68.9198 GPRESSAVG: 619100 64.4425 -125.423 -8.68003 -124.224 11.3237 51.7772 -33.3374 70.6484 68.0066 ENERGY: 619100 2856.7498 12454.7674 6612.4856 266.9129 -121082.6676 1450.1390 0.0000 0.0000 31896.1529 -65545.4599 310.6000 -65326.0030 -65318.3452 310.6377 409.7051 424.9002 457852.5018 47.8448 47.9243 PRESSURE: 619150 18.2517 122.937 10.5738 122.937 70.2442 -5.6125 10.5738 -5.6125 309.961 GPRESSURE: 619150 7.66634 264.05 -51.4207 13.5765 127.626 5.13353 116.025 -77.3822 350.218 PRESSAVG: 619150 -47.1642 76.4508 -45.2573 76.4508 134.076 46.9303 -45.2573 46.9303 -54.1791 GPRESSAVG: 619150 -46.1407 79.904 -47.6527 77.1413 126.591 46.993 -45.9712 41.4757 -45.5956 ENERGY: 619150 2857.8520 12328.4624 6561.8034 261.0667 -121003.6132 1530.0707 0.0000 0.0000 31874.9970 -65589.3610 310.3939 -65372.3311 -65356.1556 309.5702 132.8189 161.8369 459319.3719 10.9107 11.6184 PRESSURE: 619200 -291.772 -74.8303 118.475 -74.8303 -175.73 75.5612 118.475 75.5612 101.579 GPRESSURE: 619200 -283.267 71.1552 167.891 -160.631 -128.768 18.0858 15.5643 202.106 157.831 PRESSAVG: 619200 -92.7441 -3.96988 7.75438 -3.96988 133.98 199.796 7.75438 199.796 -52.2096 GPRESSAVG: 619200 -95.1809 -10.1915 7.15461 -8.50187 132.755 196.446 8.31305 206.78 -51.4446 ENERGY: 619200 2829.8609 12460.6546 6505.0410 269.8201 -120790.7999 1325.8009 0.0000 0.0000 31749.3446 -65650.2778 309.1704 -65428.6866 -65433.3893 309.7949 -121.9745 -84.7351 459576.1058 -3.6581 -4.6234 PRESSURE: 619250 -39.7338 -324.907 -285.976 -324.907 333.927 237.374 -285.976 237.374 -59.3521 GPRESSURE: 619250 44.9783 -73.3324 -166.498 -271.986 267.909 204.149 -215.683 315.95 -56.2607 PRESSAVG: 619250 10.559 11.2234 12.5991 11.2234 -33.3766 160.059 12.5991 160.059 9.79354 GPRESSAVG: 619250 13.328 15.7154 12.3568 17.3316 -39.7388 158.116 17.7716 160.676 8.76273 ENERGY: 619250 2922.4784 12437.5319 6531.8384 282.2840 -121128.1567 1640.3966 0.0000 0.0000 31698.7890 -65614.8383 308.6781 -65392.9154 -65400.4405 309.3657 78.2803 85.5423 458399.5333 -4.3413 -5.8827 PRESSURE: 619300 -436.342 37.2727 582.245 37.2727 325.715 281.892 582.245 281.892 -416.245 GPRESSURE: 619300 -430.242 75.7012 531.621 -58.8512 323.105 340.656 441.417 189.578 -381.061 PRESSAVG: 619300 -29.267 0.707517 59.5243 0.707517 -93.6109 54.3694 59.5243 54.3694 20.5908 GPRESSAVG: 619300 -26.6612 2.78795 57.8028 -19.2235 -92.4787 58.8047 54.8238 54.8551 21.1409 ENERGY: 619300 2901.3502 12472.5986 6517.0932 262.2591 -120984.5521 1304.5090 0.0000 0.0000 31792.1045 -65734.6374 309.5868 -65509.0892 -65524.4661 309.8579 -175.6241 -162.7328 458798.8831 -34.0957 -32.6663 PRESSURE: 619350 -42.1272 199.477 -23.1987 199.477 185.446 185.718 -23.1987 185.718 70.1903 GPRESSURE: 619350 -105.602 44.8923 -172.306 260.098 366.643 75.1662 -0.669498 318.833 20.6728 PRESSAVG: 619350 11.5641 85.23 13.1202 85.23 14.8408 19.1005 13.1202 19.1005 -63.3396 GPRESSAVG: 619350 13.0213 83.4589 19.1495 93.5863 23.5307 17.7612 12.5827 28.1528 -70.7177 ENERGY: 619350 2924.7814 12399.3709 6580.6322 275.3293 -121416.3598 1761.7677 0.0000 0.0000 31868.1531 -65606.3251 310.3273 -65388.1574 -65376.1393 309.9796 71.1697 93.9045 458858.3941 -12.3116 -11.3886 PRESSURE: 619400 367.811 60.065 122.927 60.065 103.118 -61.4481 122.927 -61.4481 140.298 GPRESSURE: 619400 457.484 0.416816 103.313 79.0974 -38.2899 -31.0522 160.721 -202.202 233.737 PRESSAVG: 619400 18.9499 67.2957 -51.6328 67.2957 30.692 85.0258 -51.6328 85.0258 -104.404 GPRESSAVG: 619400 18.1394 61.8566 -51.6544 67.9373 19.245 79.348 -52.0116 83.8018 -92.7684 ENERGY: 619400 2855.1889 12292.3331 6552.8951 271.8351 -121203.5126 1496.5475 0.0000 0.0000 32051.9747 -65682.7382 312.1173 -65463.8354 -65459.6152 309.8025 203.7425 217.6438 458605.1290 -18.2541 -18.4614 PRESSURE: 619450 280.121 -91.209 184.973 -91.209 222.323 56.4458 184.973 56.4458 288.788 GPRESSURE: 619450 318.091 164.611 98.8356 -97.9735 243.229 126.051 161.746 -8.94381 251.806 PRESSAVG: 619450 -89.3369 8.70529 -24.9746 8.70529 -49.1429 99.2811 -24.9746 99.2811 21.3593 GPRESSAVG: 619450 -86.1955 11.0406 -26.5878 14.0885 -51.7297 99.4191 -18.122 102.196 16.8931 ENERGY: 619450 2843.6945 12522.1036 6570.4855 246.7279 -120984.3410 1497.3240 0.0000 0.0000 31649.0704 -65654.9351 308.1939 -65439.8031 -65421.6208 309.2753 263.7439 271.0419 458480.8178 -39.0402 -40.3440 PRESSURE: 619500 -20.8665 -138.432 39.0884 -138.432 -559.847 -226.267 39.0884 -226.267 -66.5763 GPRESSURE: 619500 -0.170039 -131.205 8.04928 -162.124 -464.122 -310.194 151.342 -168.116 -93.9277 PRESSAVG: 619500 50.9786 77.9106 67.5268 77.9106 20.301 28.5262 67.5268 28.5262 -4.75215 GPRESSAVG: 619500 50.1792 86.1071 63.9421 69.8538 26.8223 21.7583 66.3749 37.9735 -8.06617 TIMING: 619500 CPU: 3315.74, 0.0281498/step Wall: 3315.74, 0.0281498/step, 1.03607 hours remaining, 81532 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: 619500 2933.3874 12349.8383 6549.8912 269.5656 -120659.4656 1234.7556 0.0000 0.0000 31740.1675 -65581.8600 309.0810 -65362.9662 -65360.6304 309.3277 -215.7634 -186.0734 458463.6416 22.1758 22.9784 PRESSURE: 619550 237.389 -20.8182 -353.281 -20.8182 235.856 205.73 -353.281 205.73 640.447 GPRESSURE: 619550 254.436 -107.752 -74.0321 110.058 279.742 210.847 -302.785 255.92 632.272 PRESSAVG: 619550 -8.91128 1.6352 48.2366 1.6352 -142.978 193.364 48.2366 193.364 51.8938 GPRESSAVG: 619550 -7.86142 -1.41255 51.4528 4.77557 -148.861 199.497 54.4791 187.339 56.7812 ENERGY: 619550 2896.5459 12420.3589 6571.7644 276.7234 -121128.1063 1602.2978 0.0000 0.0000 31868.0857 -65492.3302 310.3266 -65272.9725 -65270.6100 310.3307 371.2308 388.8167 458574.9222 -33.3318 -33.3139 PRESSURE: 619600 -335.773 -315.552 29.2289 -315.552 -364.774 -89.4774 29.2289 -89.4774 195.335 GPRESSURE: 619600 -179.719 -270.699 207.991 -292.913 -388.098 -124.722 -84.8748 30.3398 139.021 PRESSAVG: 619600 101.22 -69.0401 -27.0897 -69.0401 -92.9517 95.8688 -27.0897 95.8688 -24.0324 GPRESSAVG: 619600 97.843 -64.3728 -26.4851 -69.3316 -88.2318 95.0783 -37.6763 99.2727 -23.8874 ENERGY: 619600 2892.7704 12368.7908 6557.9470 275.9882 -120710.8809 1243.3988 0.0000 0.0000 31935.7689 -65436.2169 310.9857 -65218.0788 -65209.6897 310.4446 -168.4039 -142.9319 459023.9381 -5.2547 -4.7588 PRESSURE: 619650 -498.348 54.9122 144.598 54.9122 309.941 -132.475 144.598 -132.475 -203.178 GPRESSURE: 619650 -448.01 22.7781 132.663 97.4295 353.884 -143.82 158.738 -76.0663 -215.644 PRESSAVG: 619650 41.2024 -130.785 -13.003 -130.785 28.2276 44.9075 -13.003 44.9075 88.7636 GPRESSAVG: 619650 43.7548 -129.997 -17.7414 -130.425 24.2409 52.1653 -8.9761 51.5689 94.9152 ENERGY: 619650 2947.9107 12490.3135 6545.7515 262.4953 -121222.7944 1660.3805 0.0000 0.0000 31784.7192 -65531.2238 309.5148 -65306.8688 -65316.2127 310.1609 -130.5281 -103.2567 459117.0868 52.7312 54.3036 PRESSURE: 619700 -459.582 -287.755 274.909 -287.755 144.315 -14.3425 274.909 -14.3425 34.5758 GPRESSURE: 619700 -569.834 -156.04 346.518 -235.253 236.917 25.9213 310.66 -76.52 119.752 PRESSAVG: 619700 -62.5422 -1.63328 13.6608 -1.63328 52.953 -63.0659 13.6608 -63.0659 -70.6164 GPRESSAVG: 619700 -69.0038 -2.26995 22.4886 -12.9307 53.9431 -57.1401 9.85971 -66.0832 -67.393 ENERGY: 619700 2875.2239 12599.9127 6593.2420 268.8262 -120988.4394 1435.6879 0.0000 0.0000 31802.4991 -65413.0477 309.6880 -65190.2825 -65195.4313 310.5591 -93.5635 -71.0549 458913.2880 -26.7352 -27.4846 PRESSURE: 619750 -171.294 -70.7062 147.555 -70.7062 -319.232 -79.3467 147.555 -79.3467 -272.346 GPRESSURE: 619750 -142.035 1.6175 19.2094 -119.576 -284.479 -167.972 106.893 -5.30832 -302.706 PRESSAVG: 619750 -45.1765 24.023 116.456 24.023 7.11789 21.6081 116.456 21.6081 111.05 GPRESSAVG: 619750 -37.8704 31.3388 118.714 24.0774 10.5185 11.8893 115.918 31.2758 104.682 ENERGY: 619750 2903.9916 12474.4053 6526.3398 262.1437 -120763.3514 1257.5863 0.0000 0.0000 31902.3857 -65436.4992 310.6607 -65218.1365 -65203.8423 309.6666 -254.2905 -243.0733 460273.1077 24.3306 25.7768 PRESSURE: 619800 248.178 71.7938 361.48 71.7938 -80.3068 -382.221 361.48 -382.221 277.266 GPRESSURE: 619800 287.9 -43.6419 460.669 4.55524 -141.936 -441.504 357.394 -350.001 361.612 PRESSAVG: 619800 -29.7802 163.363 133.824 163.363 -21.2876 5.2338 133.824 5.2338 104.591 GPRESSAVG: 619800 -21.3419 147.143 126.896 166.854 -31.482 4.4549 124.799 -11.7847 114.923 ENERGY: 619800 2909.9585 12511.5883 6585.9424 270.5517 -120753.6788 1328.2416 0.0000 0.0000 31780.8696 -65366.5268 309.4774 -65142.6148 -65151.8262 310.6581 148.3791 169.1920 460178.6343 17.8412 20.6997 PRESSURE: 619850 134.251 -34.5707 -74.4508 -34.5707 -752.917 64.6938 -74.4508 64.6938 -354.371 GPRESSURE: 619850 109.192 -48.2098 87.4958 3.9248 -625.647 -69.4167 -76.6406 162.205 -473.121 PRESSAVG: 619850 -33.2424 18.9772 132.274 18.9772 -9.12542 109.62 132.274 109.62 -0.0393128 GPRESSAVG: 619850 -35.3133 23.4331 133.381 22.5506 -2.06131 109.247 153.083 105.549 -4.98658 ENERGY: 619850 2966.6656 12547.9460 6545.4528 261.2610 -120670.7891 1361.7680 0.0000 0.0000 31639.0025 -65348.6933 308.0959 -65123.5835 -65135.8261 309.9617 -324.3455 -329.8584 460089.7656 -14.1357 -14.1204 PRESSURE: 619900 -48.4758 -62.0144 46.9198 -62.0144 -152.408 261.877 46.9198 261.877 -346.461 GPRESSURE: 619900 54.7616 1.48039 28.5803 -110.447 -140.225 191.906 -67.3542 267.909 -367.473 PRESSAVG: 619900 -37.5396 0.0527675 -14.483 0.0527676 -67.5214 4.04289 -14.483 4.04289 -79.6087 GPRESSAVG: 619900 -33.9845 2.06811 -21.1072 2.11999 -71.5748 6.32701 -16.032 17.8513 -77.0119 ENERGY: 619900 2930.9672 12286.4598 6611.7285 258.5609 -120630.9526 1421.6459 0.0000 0.0000 31810.5069 -65311.0834 309.7660 -65090.6238 -65086.1151 309.9558 -182.4482 -150.9787 461087.4821 -61.5566 -60.8571 PRESSURE: 619950 -0.340378 148.48 202.961 148.48 201.545 88.0781 202.961 88.0781 102.277 GPRESSURE: 619950 60.0446 172.66 314.766 256.3 242.606 9.62929 167.092 68.4179 102.028 PRESSAVG: 619950 -107.283 -43.7314 162.636 -43.7314 44.8572 242.406 162.636 242.406 17.0767 GPRESSAVG: 619950 -104.677 -45.3626 165.512 -46.0096 37.1036 239.837 154.591 230.946 23.1133 ENERGY: 619950 2888.9441 12487.8589 6581.2169 253.2355 -120940.7509 1397.3322 0.0000 0.0000 31886.1576 -65446.0056 310.5026 -65223.8776 -65222.5507 309.9518 101.1605 134.8927 459302.0124 -15.1165 -14.8200 WRITING COORDINATES TO DCD FILE AT STEP 620000 WRITING COORDINATES TO RESTART FILE AT STEP 620000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 620000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 620000 -393.332 170.641 -271.277 170.641 -217.251 -103.542 -271.277 -103.542 -182.109 GPRESSURE: 620000 -406.636 42.9346 -235.936 164.077 -118.637 -84.0227 -187.362 -233.158 -200.458 PRESSAVG: 620000 19.8307 78.3667 -119.629 78.3667 -45.5496 59.6312 -119.629 59.6312 -59.1759 GPRESSAVG: 620000 13.946 72.7837 -121.178 75.6316 -44.3419 55.5292 -128.939 66.2376 -58.2745 TIMING: 620000 CPU: 3329.84, 0.0282012/step Wall: 3329.84, 0.0282012/step, 1.03404 hours remaining, 81660 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: 620000 2831.9013 12459.4760 6509.5663 251.0063 -120633.1933 1278.6898 0.0000 0.0000 31891.6646 -65410.8890 310.5563 -65195.0343 -65178.5889 309.2858 -264.2310 -241.9102 460569.3525 -28.2983 -29.5568 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 620000 PRESSURE: 620050 193.657 -102.631 -186.625 -102.631 167.368 -206.358 -186.625 -206.358 -78.4224 GPRESSURE: 620050 135.657 -177.089 -118.831 -43.8213 115.112 -172.661 -219.955 -127.271 38.7856 PRESSAVG: 620050 -12.2392 -33.516 -76.8764 -33.516 -55.5931 17.2391 -76.8764 17.2391 -45.8514 GPRESSAVG: 620050 -11.8063 -42.4981 -66.8317 -31.7614 -56.7339 12.1607 -71.4124 12.5694 -47.9367 ENERGY: 620050 2896.3177 12339.9902 6644.0396 255.8010 -120920.4091 1466.0534 0.0000 0.0000 31915.4325 -65402.7746 310.7877 -65183.2949 -65180.7865 310.1058 94.2007 96.5183 459737.1982 -37.8945 -38.8256 PRESSURE: 620100 -307.612 336.548 101.858 336.548 -55.266 348.08 101.858 348.08 203.059 GPRESSURE: 620100 -239.35 252.334 -75.0797 451.737 -102.937 183.743 199.812 52.799 251.079 PRESSAVG: 620100 34.9927 33.6297 1.99648 33.6297 42.8993 49.0272 1.99648 49.0272 -6.73291 GPRESSAVG: 620100 33.2943 41.7998 -4.93481 36.7227 43.2896 51.5814 -8.24475 53.6705 2.08292 ENERGY: 620100 2872.9494 12460.9075 6581.6749 287.1149 -120910.5723 1418.5509 0.0000 0.0000 31905.2020 -65384.1727 310.6881 -65160.6512 -65170.8840 309.7794 -53.2733 -30.4025 460454.9465 23.7197 26.2223 PRESSURE: 620150 234.9 284.065 -328.639 284.065 329.032 -180.76 -328.639 -180.76 165.751 GPRESSURE: 620150 218.727 193.133 -321.553 240.204 340.899 -131.341 -207.613 -173.071 268.226 PRESSAVG: 620150 -22.6007 -27.7581 -11.4581 -27.7581 -42.5846 57.6634 -11.4581 57.6634 -44.5175 GPRESSAVG: 620150 -19.7819 -34.9247 -13.775 -33.1 -43.118 58.8355 -3.36254 49.4916 -48.1722 ENERGY: 620150 2950.5628 12472.7211 6583.5256 247.2672 -120603.6990 1279.2696 0.0000 0.0000 31754.0384 -65316.3144 309.2161 -65095.7723 -65094.7850 309.5743 243.2278 275.9506 459882.5125 -36.5676 -37.0240 PRESSURE: 620200 240.935 -82.7189 0.969353 -82.7189 -145.151 323.518 0.969353 323.518 120.888 GPRESSURE: 620200 189.628 -85.2084 -154.547 -103.415 -85.9386 320.953 126.085 403.669 164.102 PRESSAVG: 620200 -7.39926 -44.966 -129.801 -44.966 122.38 19.74 -129.801 19.74 -62.7153 GPRESSAVG: 620200 -4.8428 -34.3324 -128.582 -37.7055 123.453 20.0049 -130.363 27.7003 -64.8731 ENERGY: 620200 2840.0297 12572.2785 6565.6251 257.1085 -120741.4724 1423.1548 0.0000 0.0000 31701.2178 -65382.0579 308.7017 -65154.9778 -65173.6335 309.4664 72.2241 89.2640 459561.4861 17.4218 17.9123 PRESSURE: 620250 -27.3843 -49.1232 -152.338 -49.1232 111.386 156.177 -152.338 156.177 171.876 GPRESSURE: 620250 130.521 -33.4114 -162.766 -125.763 114.015 180.16 -197.143 107.788 96.6643 PRESSAVG: 620250 71.5899 -82.4932 -26.3755 -82.4932 -91.6605 64.4782 -26.3755 64.4782 28.5345 GPRESSAVG: 620250 69.9187 -91.601 -34.0158 -70.6227 -93.9985 71.9963 -20.3304 46.0278 34.5467 ENERGY: 620250 2887.0252 12383.8033 6539.8772 238.9868 -120955.3438 1505.6257 0.0000 0.0000 32051.0358 -65348.9900 312.1082 -65130.9726 -65115.7192 310.4812 85.2924 113.7334 458717.2457 2.8213 3.4890 PRESSURE: 620300 -385.691 154.255 -216.141 154.255 -70.53 68.4515 -216.141 68.4515 -68.0902 GPRESSURE: 620300 -327.85 165.794 -249.583 111.472 -97.5923 98.8503 -146.77 59.8225 -99.6141 PRESSAVG: 620300 32.6286 63.9186 18.1772 63.9186 -50.9513 27.5922 18.1772 27.5922 35.2811 GPRESSAVG: 620300 43.314 66.5908 18.3232 53.4475 -53.487 23.9088 18.317 30.1777 28.09 ENERGY: 620300 2944.3964 12425.5403 6534.9103 245.2590 -120831.9489 1261.1250 0.0000 0.0000 31839.1033 -65581.6146 310.0444 -65360.4327 -65358.8069 310.8619 -174.7704 -175.0188 458860.1578 5.6528 5.9723 PRESSURE: 620350 146.088 122.846 98.425 122.846 12.0635 -136.001 98.425 -136.001 -519.723 GPRESSURE: 620350 126.853 153.451 -49.4102 63.1161 66.2541 -134.044 145.24 -24.8617 -502.927 PRESSAVG: 620350 68.7194 -62.5722 126.492 -62.5722 34.8642 -93.1486 126.492 -93.1486 15.3197 GPRESSAVG: 620350 68.3288 -63.1264 121.117 -60.1707 38.0028 -102.315 115.471 -72.9041 15.3505 ENERGY: 620350 2904.5211 12441.0166 6549.7777 251.5025 -121187.1054 1545.1946 0.0000 0.0000 31777.3351 -65717.7578 309.4429 -65492.0375 -65509.0690 310.0277 -120.5239 -103.2735 458303.1486 39.6344 40.5607 PRESSURE: 620400 -41.5444 -129.493 241.512 -129.493 190.791 -182.098 241.512 -182.098 277.255 GPRESSURE: 620400 -89.2186 -176.837 134.129 55.6321 320.095 -248.587 163.569 -193.826 220.163 PRESSAVG: 620400 78.5988 20.1603 -59.7329 20.1603 -78.3172 94.1238 -59.7329 94.1238 -56.2226 GPRESSAVG: 620400 69.4296 22.9514 -61.3796 9.06683 -65.6294 100.752 -52.4287 74.3305 -60.2667 ENERGY: 620400 2924.4274 12281.3350 6552.0982 283.1045 -121014.9058 1426.2494 0.0000 0.0000 31782.6344 -65765.0569 309.4945 -65544.4331 -65543.9113 309.9303 142.1672 150.3467 458358.7451 -18.6470 -18.8222 PRESSURE: 620450 -14.1766 183.529 -238.337 183.529 -127.357 21.7018 -238.337 21.7018 -79.832 GPRESSURE: 620450 -12.1379 96.1921 -176.299 120.526 -139.92 31.4795 -265.811 156.332 -17.3441 PRESSAVG: 620450 -17.7187 -4.13756 80.6431 -4.13756 81.7273 46.0366 80.6431 46.0366 35.558 GPRESSAVG: 620450 -13.9646 -4.7526 97.6243 8.46842 70.9055 40.5281 69.0854 50.0244 41.1373 ENERGY: 620450 2913.2113 12293.9482 6595.7731 271.4282 -121005.5092 1314.3474 0.0000 0.0000 31764.9297 -65851.8713 309.3221 -65627.5854 -65639.8598 309.4248 -73.7886 -56.4672 458655.9408 33.1889 32.6927 PRESSURE: 620500 -39.6318 126.445 6.13442 126.445 -81.1216 -259.018 6.13442 -259.018 317.847 GPRESSURE: 620500 -35.2506 133.22 -1.79185 168.329 -94.1369 -280.234 -113.103 -124.212 343.777 PRESSAVG: 620500 -86.1065 -18.5919 -13.7026 -18.5919 -2.12373 53.2909 -13.7026 53.2909 -52.4714 GPRESSAVG: 620500 -93.6458 -13.0895 -15.5678 -23.4902 4.27461 55.4315 -3.98703 58.3596 -59.3563 TIMING: 620500 CPU: 3343.9, 0.0281226/step Wall: 3343.9, 0.0281226/step, 1.02726 hours remaining, 81562 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: 620500 2889.0601 12448.8734 6548.2954 252.0081 -121206.3585 1570.3826 0.0000 0.0000 31529.3614 -65968.3775 307.0282 -65749.9166 -65746.9973 308.0048 65.6979 71.4632 459141.8522 -46.9006 -49.5758 PRESSURE: 620550 139.454 -102.746 -133.251 -102.746 5.63514 111.601 -133.251 111.601 -11.0205 GPRESSURE: 620550 84.287 2.25036 -42.4386 -13.437 74.1458 112.08 -175.551 44.8271 29.7877 PRESSAVG: 620550 53.0596 -28.4131 2.42355 -28.4131 12.6178 -34.8094 2.42355 -34.8094 -92.4088 GPRESSAVG: 620550 50.3155 -19.6173 -16.0016 -31.4807 9.63138 -39.0796 6.01452 -40.5289 -84.079 ENERGY: 620550 2844.2424 12265.4769 6581.9070 263.4963 -120788.5260 1330.5675 0.0000 0.0000 31698.5445 -65804.2914 308.6757 -65588.8436 -65576.8573 308.3773 44.6894 62.7402 458613.8386 -8.9104 -8.0441 PRESSURE: 620600 -135.791 121.534 294.823 121.534 1.85883 39.8338 294.823 39.8338 -760.715 GPRESSURE: 620600 -87.3501 170.041 267.095 194.324 -25.6365 64.875 252.372 44.6605 -681.066 PRESSAVG: 620600 25.8048 64.8919 -18.92 64.8919 58.5344 29.6921 -18.92 29.6921 24.5974 GPRESSAVG: 620600 25.7707 46.7664 -7.48813 82.0667 66.3945 30.6087 -21.2769 34.0475 18.2361 ENERGY: 620600 2927.8433 12452.3742 6498.5177 296.3719 -120815.1014 1169.1078 0.0000 0.0000 31716.4077 -65754.4786 308.8496 -65534.2340 -65534.5116 308.7686 -298.2158 -264.6842 458434.5890 36.3122 36.8004 PRESSURE: 620650 -342.455 155.962 51.1663 155.962 222.259 -18.2271 51.1663 -18.2271 31.2309 GPRESSURE: 620650 -252.74 162.756 63.2789 75.1432 167.3 -43.7182 39.242 95.1076 113.248 PRESSAVG: 620650 -105.425 93.3764 72.6576 93.3764 60.3097 21.6077 72.6576 21.6077 25.3552 GPRESSAVG: 620650 -104.162 106.943 73.7778 74.607 55.8169 23.5634 68.4801 21.1206 36.0702 ENERGY: 620650 2911.6131 12299.2968 6564.5395 263.3185 -120802.6547 1339.6419 0.0000 0.0000 31600.8928 -65823.3522 307.7248 -65602.6508 -65604.3898 309.0547 -29.6553 9.2691 458658.3342 -6.5869 -4.0915 PRESSURE: 620700 -4.38315 41.2593 -147.246 41.2593 -13.4582 62.1212 -147.246 62.1212 151.807 GPRESSURE: 620700 38.7047 72.8272 -254.797 50.1108 -117.423 56.0379 -202.381 114.851 281.482 PRESSAVG: 620700 97.5599 -17.4928 -8.44029 -17.4928 -15.8601 2.70624 -8.44029 2.70624 19.6877 GPRESSAVG: 620700 103.117 -22.9523 -6.21868 -8.49586 -17.1807 -7.5476 -16.3211 3.39245 22.3468 ENERGY: 620700 2863.4038 12391.2457 6536.7378 243.8722 -121080.1981 1557.4306 0.0000 0.0000 31659.1486 -65828.3593 308.2921 -65607.1981 -65610.3257 307.9267 44.6553 67.5880 458839.8756 33.7958 36.0943 PRESSURE: 620750 -51.5155 -13.2242 50.9271 -13.2242 -123.449 -160.992 50.9271 -160.992 360.14 GPRESSURE: 620750 -40.6697 -42.2904 146.909 -35.9288 -58.0953 -126.061 152.875 -12.6916 353.054 PRESSAVG: 620750 49.4616 59.8515 0.256234 59.8515 24.2931 32.689 0.256234 32.689 -55.3199 GPRESSAVG: 620750 51.5845 49.2763 2.09922 66.8214 29.1858 41.2523 4.83141 32.938 -67.8866 ENERGY: 620750 2851.1187 12315.5834 6508.0265 243.0561 -120849.3488 1324.2915 0.0000 0.0000 31812.6950 -65794.5776 309.7873 -65576.9274 -65567.1568 308.8020 61.7254 84.7630 459477.4278 6.1449 4.2946 PRESSURE: 620800 -201.376 404.88 137.753 404.88 -288.946 203.542 137.753 203.542 175.577 GPRESSURE: 620800 -201.033 422.817 235.402 355.681 -290.766 36.5848 144.678 133.121 226.717 PRESSAVG: 620800 65.9076 99.4607 8.41374 99.4607 -26.5939 -7.66091 8.41374 -7.66091 134.315 GPRESSAVG: 620800 66.3934 113.718 10.8622 84.2878 -25.7598 -15.1698 14.3641 -5.73147 135.416 ENERGY: 620800 2829.5857 12335.2857 6532.4085 243.6853 -120818.5776 1341.3011 0.0000 0.0000 31816.8377 -65719.4737 309.8276 -65502.6431 -65492.2793 308.8713 -104.9149 -88.3606 459741.7248 57.8764 58.6832 PRESSURE: 620850 32.2958 103.456 110.915 103.456 201.733 307.278 110.915 307.278 -251.182 GPRESSURE: 620850 68.3258 8.68314 205.293 112.723 140.011 213.31 30.5161 320.501 -144.063 PRESSAVG: 620850 -65.3186 8.48681 94.7936 8.48681 21.3899 39.606 94.7936 39.606 -31.3045 GPRESSAVG: 620850 -67.4299 -16.2115 98.0816 25.8174 15.7376 49.3483 88.1682 40.1849 -25.379 ENERGY: 620850 2979.6353 12355.6421 6521.2980 254.5823 -121174.6455 1413.7318 0.0000 0.0000 31908.1890 -65741.5669 310.7172 -65522.9430 -65515.9625 308.9398 -5.7178 21.4249 458758.8748 -25.0777 -25.6904 PRESSURE: 620900 157.239 -249.452 161.557 -249.452 -146.47 -345.696 161.557 -345.696 60.6005 GPRESSURE: 620900 182.285 -213.319 172.302 -283.8 -50.2115 -327.637 192.191 -456.552 -6.60572 PRESSAVG: 620900 -90.9157 85.7821 41.4282 85.7821 -53.7417 -96.6108 41.4282 -96.6108 -23.0473 GPRESSAVG: 620900 -82.6611 84.7005 38.9683 94.8047 -55.1953 -102.525 44.2422 -91.1058 -34.6304 ENERGY: 620900 2874.0242 12522.1059 6458.9310 260.9931 -120820.8355 1197.7924 0.0000 0.0000 31901.4476 -65605.5414 310.6515 -65379.3242 -65400.3511 309.5692 23.7898 41.8227 458687.5547 -55.9016 -57.4956 PRESSURE: 620950 467.102 -149.709 299.092 -149.709 79.8581 52.8409 299.092 52.8409 304.662 GPRESSURE: 620950 539.747 -177.176 242.593 -24.7201 143.904 -122.818 370.871 188.712 260.568 PRESSAVG: 620950 23.0403 74.3676 80.7376 74.3676 -0.87829 -64.5103 80.7376 -64.5103 -10.6478 GPRESSAVG: 620950 12.1487 86.585 90.3754 62.1543 6.25215 -77.0804 77.4439 -75.9288 -5.55299 ENERGY: 620950 2822.4667 12383.2834 6610.4764 259.0258 -121096.4175 1464.9731 0.0000 0.0000 31937.0157 -65619.1764 310.9979 -65395.5974 -65402.2297 309.6448 283.8741 314.7396 458111.8784 3.8380 4.2826 PRESSURE: 621000 -316.642 43.8053 -41.2453 43.8053 -416.305 -260.36 -41.2453 -260.36 -477.233 GPRESSURE: 621000 -201.558 -45.9355 -23.5455 67.4555 -416.297 -205.755 17.7204 -140.789 -555.101 PRESSAVG: 621000 -81.1762 -52.5468 89.4049 -52.5468 66.5392 -1.76959 89.4049 -1.76959 -16.9231 GPRESSAVG: 621000 -72.972 -53.5311 73.4479 -48.3188 61.2444 -3.58832 93.4601 7.75364 -19.0801 TIMING: 621000 CPU: 3357.88, 0.0279621/step Wall: 3357.88, 0.0279621/step, 1.01751 hours remaining, 81610 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: 621000 2903.9589 12457.1237 6558.3341 264.0040 -120719.2521 1067.7913 0.0000 0.0000 31836.1649 -65631.8753 310.0158 -65409.8358 -65412.3556 309.0406 -403.3934 -390.9851 458886.5442 -10.5200 -10.2692 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 621000 WRITING COORDINATES TO DCD FILE AT STEP 621000 WRITING COORDINATES TO RESTART FILE AT STEP 621000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 621000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 621050 120.193 120.022 76.6577 120.022 -64.2215 -129.342 76.6577 -129.342 68.8615 GPRESSURE: 621050 125.921 52.532 159.601 130.989 46.3285 -183.67 5.08656 -84.6356 -44.1343 PRESSAVG: 621050 -83.6636 -94.5174 -10.3041 -94.5174 -53.2192 -34.2653 -10.3041 -34.2653 -44.9956 GPRESSAVG: 621050 -81.1891 -94.2294 -14.7479 -93.556 -59.8589 -39.0922 -1.99517 -34.2097 -42.4073 ENERGY: 621050 2850.0365 12527.8547 6647.5216 266.2372 -121066.9573 1458.5028 0.0000 0.0000 31594.5330 -65722.2716 307.6628 -65499.4222 -65507.9565 308.4310 41.6110 42.7050 457279.2909 -60.6261 -61.1518 PRESSURE: 621100 328.178 -69.8238 165.27 -69.8238 51.939 -114.224 165.27 -114.224 -43.1787 GPRESSURE: 621100 346.061 57.085 78.0492 -110.874 117.74 34.5589 67.071 -183.964 -35.6479 PRESSAVG: 621100 -29.5972 -36.3167 88.0136 -36.3167 103.855 -204.064 88.0136 -204.064 -114.545 GPRESSAVG: 621100 -38.8972 -31.4437 101.449 -31.8513 113.427 -200.173 69.9469 -215.351 -117.038 ENERGY: 621100 2826.2554 12431.2542 6581.8316 256.5877 -121202.8653 1506.7260 0.0000 0.0000 31870.1316 -65730.0789 310.3466 -65510.2496 -65506.6222 308.9829 112.3129 142.7174 458198.9668 -13.4292 -14.1693 PRESSURE: 621150 64.8689 -268.618 487.395 -268.618 10.6749 -17.9553 487.395 -17.9553 -17.9643 GPRESSURE: 621150 229.027 -292.491 381.811 -334.392 -50.5297 -159.109 447.361 -106.387 -67.3194 PRESSAVG: 621150 61.3734 -86.8885 -64.4861 -86.8885 -16.557 -83.3099 -64.4861 -83.3099 55.1147 GPRESSAVG: 621150 57.2969 -85.398 -67.3375 -92.4061 -18.2221 -81.6159 -69.0505 -84.3124 62.5018 ENERGY: 621150 2812.0866 12493.7160 6573.8676 248.8971 -121392.8641 1646.1026 0.0000 0.0000 31873.3655 -65744.8286 310.3781 -65522.7075 -65523.2836 309.6956 19.1932 37.0594 457407.7290 33.3104 33.8589 PRESSURE: 621200 -5.71292 72.2108 -123.073 72.2108 -235.436 -299.501 -123.073 -299.501 88.9803 GPRESSURE: 621200 -39.7266 -31.5914 58.8763 2.99629 -97.4184 -158.654 -80.4885 -237.022 65.9165 PRESSAVG: 621200 -5.04811 8.74194 71.3386 8.74194 -91.7867 -71.5601 71.3386 -71.5601 18.6282 GPRESSAVG: 621200 2.46098 -2.1804 66.7681 8.62243 -90.3525 -72.3382 81.4554 -57.2296 16.5848 ENERGY: 621200 2808.4645 12476.3520 6540.8455 247.4873 -120859.9891 1368.0811 0.0000 0.0000 31821.0388 -65597.7199 309.8685 -65376.4614 -65375.7920 309.3795 -50.7230 -23.7428 459410.1337 -26.0689 -23.7689 PRESSURE: 621250 293.798 187.624 -40.5113 187.624 -7.59706 -1.34887 -40.5113 -1.34887 440.819 GPRESSURE: 621250 310.12 229.708 106.439 279.303 53.2578 -42.045 -242.739 18.2795 416.111 PRESSAVG: 621250 8.3399 -0.361978 33.5933 -0.361978 -35.3888 -6.20144 33.5933 -6.20144 16.4444 GPRESSAVG: 621250 12.8358 13.2573 30.8543 0.231311 -38.1918 -7.6712 28.8737 -6.47844 16.8514 ENERGY: 621250 2881.1557 12547.4261 6514.7093 278.3467 -121136.8611 1504.0906 0.0000 0.0000 31760.2370 -65650.8959 309.2764 -65427.9553 -65427.9513 309.7165 242.3402 259.8296 457610.2591 -3.5348 -2.8349 PRESSURE: 621300 -436.229 -83.3464 -150.231 -83.3464 -901.696 19.778 -150.231 19.778 88.935 GPRESSURE: 621300 -360.097 -122.853 -156.934 -48.4422 -865.688 -38.0642 -152.883 50.4595 16.3321 PRESSAVG: 621300 99.0176 20.7955 1.70755 20.7955 82.3401 29.7909 1.70755 29.7909 50.775 GPRESSAVG: 621300 90.1557 7.76211 2.93508 26.6966 90.1253 26.9066 -4.4226 28.0791 45.5853 ENERGY: 621300 2970.6949 12349.4001 6520.0361 249.4772 -120777.3452 1330.2945 0.0000 0.0000 31775.0332 -65582.4092 309.4205 -65357.7452 -65365.0868 309.6337 -416.3299 -403.1508 458596.1065 77.3776 75.2888 PRESSURE: 621350 -248.48 76.0938 0.797496 76.0938 483.552 -269.376 0.797496 -269.376 543.94 GPRESSURE: 621350 -182.479 51.8024 95.0101 123.565 476.32 -209.665 87.216 -273.075 572.585 PRESSAVG: 621350 -20.4604 -42.6681 22.3394 -42.6681 43.3045 -110.444 22.3394 -110.444 -25.0431 GPRESSAVG: 621350 -16.7635 -38.0754 16.136 -46.2138 39.4332 -111.304 24.4323 -106.499 -26.6087 ENERGY: 621350 2831.4063 12460.9606 6547.9405 250.6327 -121185.6094 1661.3846 0.0000 0.0000 31763.3966 -65669.8881 309.3072 -65450.3712 -65438.9877 309.3895 259.6704 288.8085 459002.8918 -0.7330 -1.3130 PRESSURE: 621400 -178.763 -120.423 -54.3332 -120.423 465.646 218.627 -54.3332 218.627 -170 GPRESSURE: 621400 -259.346 -82.585 -30.331 -4.61163 461.394 156.112 -93.7217 107.655 25.8078 PRESSAVG: 621400 38.1761 -10.8806 -17.4722 -10.8806 -18.7635 -76.5503 -17.4722 -76.5503 -20.8576 GPRESSAVG: 621400 37.6965 -20.3733 -11.9578 0.0630125 -19.3978 -68.4472 -26.5854 -84.0503 -18.8609 ENERGY: 621400 2824.7842 12567.0608 6543.1002 280.2040 -121244.4107 1659.1276 0.0000 0.0000 31718.4929 -65651.6410 308.8699 -65425.8605 -65438.5603 309.5859 38.9608 75.9518 459327.8118 -0.4817 -0.1874 PRESSURE: 621450 -126.704 131.846 207.809 131.846 -44.076 -140.272 207.809 -140.272 -325.411 GPRESSURE: 621450 -161.053 68.0472 168.359 152.276 -9.56139 -59.2512 273.386 -127.176 -296.175 PRESSAVG: 621450 10.5771 -49.8972 58.0052 -49.8972 -45.8455 -88.381 58.0052 -88.381 21.5694 GPRESSAVG: 621450 1.54005 -45.6768 51.9784 -47.4306 -42.5012 -88.3031 60.2691 -80.1002 25.8224 ENERGY: 621450 2928.1200 12392.8947 6513.7791 293.0116 -121069.6843 1451.5358 0.0000 0.0000 31865.7938 -65624.5492 310.3043 -65405.4206 -65394.7091 309.7268 -165.3970 -155.5967 459119.1307 -4.5664 -5.0462 PRESSURE: 621500 -212.975 -208.006 269.977 -208.006 244.042 169.47 269.977 169.47 -280.905 GPRESSURE: 621500 13.2732 -188.904 297.359 -130.466 187.429 290.681 222.596 13.9582 -360.473 PRESSAVG: 621500 96.8025 -12.4342 114.595 -12.4342 60.6481 69.6425 114.595 69.6425 -73.1336 GPRESSAVG: 621500 115.655 -14.1537 108.878 -21.1762 56.1717 65.0022 120.521 70.2611 -83.8356 TIMING: 621500 CPU: 3372.01, 0.0282693/step Wall: 3372.01, 0.0282693/step, 1.02476 hours remaining, 81544 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: 621500 2888.1472 12410.8469 6537.8783 268.3979 -121102.6232 1408.3214 0.0000 0.0000 31935.0888 -65653.9429 310.9791 -65431.9587 -65433.1330 309.9987 -83.2791 -53.2568 459251.2846 28.1056 29.3302 PRESSURE: 621550 -112.114 249.779 49.5048 249.779 -497.255 80.2336 49.5048 80.2336 -206.974 GPRESSURE: 621550 -239.031 274.425 114.258 169.274 -386.826 2.97094 59.273 19.6839 -141.218 PRESSAVG: 621550 -36.2594 69.1329 112.029 69.1329 -12.0351 -96.641 112.029 -96.641 73.3931 GPRESSAVG: 621550 -42.3886 63.4861 110.902 73.5604 -10.6861 -88.922 109.821 -103.578 79.6847 ENERGY: 621550 2921.6620 12488.1473 6532.7243 262.8772 -120842.6523 1359.0818 0.0000 0.0000 31767.4424 -65510.7174 309.3466 -65286.5316 -65296.6854 309.9235 -272.1144 -255.6920 459552.6985 8.3662 8.8700 PRESSURE: 621600 3.22385 191.497 -253.481 191.497 419.238 -306.05 -253.481 -306.05 467.415 GPRESSURE: 621600 92.8809 250.633 -195.036 136.893 419.671 -323.777 -363.859 -347.881 457.515 PRESSAVG: 621600 132.723 -84.6965 7.30861 -84.6965 83.4915 -95.9 7.30861 -95.9 62.1218 GPRESSAVG: 621600 126.675 -85.6369 7.8221 -94.1601 81.386 -101.701 6.70288 -103.291 64.5412 ENERGY: 621600 2836.6855 12427.2114 6569.3252 276.6514 -120758.1979 1414.8521 0.0000 0.0000 31737.9092 -65495.5631 309.0590 -65275.7176 -65267.7116 309.7590 296.6257 323.3556 459392.7024 92.7786 90.8673 PRESSURE: 621650 -50.1728 37.8275 81.4507 37.8275 225.73 40.5251 81.4507 40.5251 693.499 GPRESSURE: 621650 50.6045 62.0836 -6.43831 -18.7709 276.698 23.0751 106.725 95.5669 624.12 PRESSAVG: 621650 1.45616 86.7074 134.066 86.7074 27.3182 7.12678 134.066 7.12678 135.124 GPRESSAVG: 621650 12.1127 105.213 144.491 94.0052 25.5263 12.9177 127.155 18.2187 132.637 ENERGY: 621650 2917.5887 12418.4177 6548.5855 248.6818 -120922.9905 1489.5148 0.0000 0.0000 31823.1002 -65477.1019 309.8886 -65252.1031 -65266.4831 309.0354 289.6854 317.1410 458805.5482 54.6329 56.7586 PRESSURE: 621700 -184.652 -144.714 121.535 -144.714 -526.513 83.806 121.535 83.806 -159.831 GPRESSURE: 621700 -222.521 -200.542 184.432 -164.787 -518.507 135.062 206.984 -22.1044 -52.6787 PRESSAVG: 621700 111.282 -24.473 27.5749 -24.473 -2.59307 -84.1231 27.5749 -84.1231 -96.2398 GPRESSAVG: 621700 113.542 -32.9503 25.6057 -31.7723 8.1039 -82.558 34.5299 -86.8041 -99.7887 ENERGY: 621700 2831.0566 12544.4306 6540.7140 260.1679 -120533.0103 1207.0520 0.0000 0.0000 31800.7907 -65348.7985 309.6713 -65121.3812 -65144.6782 310.2917 -290.3318 -264.5687 460052.0646 4.1498 7.2856 PRESSURE: 621750 279.697 -274.542 309.396 -274.542 182.305 -117.538 309.396 -117.538 -171.751 GPRESSURE: 621750 452.831 -284.972 297.843 -196.397 214.414 -153.349 244.126 -16.5508 -256.216 PRESSAVG: 621750 -113.424 9.02302 99.0306 9.02302 -24.4352 -44.3844 99.0306 -44.3844 -71.0922 GPRESSAVG: 621750 -111.631 7.95117 102.197 4.01311 -30.5248 -43.24 95.1811 -46.1916 -62.1701 ENERGY: 621750 2900.9048 12378.1858 6580.5163 261.4210 -120716.0010 1435.9381 0.0000 0.0000 31869.6780 -65289.3569 310.3422 -65065.7087 -65072.6669 310.0056 96.7501 137.0095 459722.4639 -69.6505 -68.1086 PRESSURE: 621800 144.56 -57.0722 -212.555 -57.0722 496.549 44.727 -212.555 44.727 184.667 GPRESSURE: 621800 185.48 -58.7119 -213.761 -184.674 553.374 130.043 -228.989 -117.7 131.296 PRESSAVG: 621800 35.326 -104.936 39.5891 -104.936 58.7457 -106.787 39.5891 -106.787 -21.746 GPRESSAVG: 621800 45.2711 -102.074 37.793 -110.392 51.9996 -108.458 48.8739 -109.386 -19.3124 ENERGY: 621800 2870.2881 12516.5073 6568.0760 260.1133 -120726.2181 1441.1409 0.0000 0.0000 31846.4735 -65223.6190 310.1162 -65006.2572 -64990.9009 310.2084 275.2587 290.0502 458979.7574 24.1086 25.9861 PRESSURE: 621850 -471.911 22.0628 31.1049 22.0628 -536.714 -305.493 31.1049 -305.493 -257.651 GPRESSURE: 621850 -492.309 28.5 87.6185 -76.8511 -377.354 -200.147 -0.0950782 -208.983 -309.98 PRESSAVG: 621850 -5.13269 17.3871 -107.633 17.3871 37.6552 -49.8701 -107.633 -49.8701 -65.7611 GPRESSAVG: 621850 -4.70932 20.8903 -102.041 21.2792 43.8397 -34.9109 -119.046 -47.6446 -73.022 ENERGY: 621850 2933.2788 12520.9660 6559.7421 264.3330 -120433.6782 1108.0974 0.0000 0.0000 31842.3554 -65204.9055 310.0761 -64981.4824 -64987.3063 310.4140 -422.0921 -393.2142 460229.6634 -11.0795 -11.2972 PRESSURE: 621900 -632.466 72.5527 213.45 72.5527 571.885 -77.5192 213.45 -77.5192 608.542 GPRESSURE: 621900 -519.501 -82.4746 114.075 137.671 499.366 -103.059 240.003 -150.923 630.756 PRESSAVG: 621900 -91.017 70.8754 -71.5662 70.8754 -67.0612 -155.648 -71.5662 -155.648 55.4903 GPRESSAVG: 621900 -101.091 65.0067 -74.6027 69.0612 -63.4134 -168.442 -66.9539 -153.045 57.2549 ENERGY: 621900 2891.1905 12502.8433 6555.6425 259.5475 -120788.6639 1497.0240 0.0000 0.0000 31836.7120 -65245.7041 310.0211 -65021.2369 -65031.9763 311.1881 182.6538 203.5402 460481.4286 -34.1959 -35.7498 PRESSURE: 621950 -155.988 227.31 -382.269 227.31 173.763 -205.472 -382.269 -205.472 143.092 GPRESSURE: 621950 -79.1892 65.3926 -294.386 91.3117 187.427 -152.3 -236.159 -390.876 135.366 PRESSAVG: 621950 -89.1593 8.89905 -52.4953 8.89905 -52.3518 39.8349 -52.4953 39.8349 -9.02736 GPRESSAVG: 621950 -84.6494 6.86277 -48.7167 9.63828 -59.9121 43.8376 -46.3249 32.9434 -9.72015 ENERGY: 621950 2887.8412 12448.6909 6575.8532 259.4068 -121114.7151 1681.4204 0.0000 0.0000 31886.7719 -65374.7308 310.5086 -65153.8879 -65151.2703 311.0058 53.6225 81.2011 459382.3125 -50.1795 -51.4272 WRITING COORDINATES TO DCD FILE AT STEP 622000 WRITING COORDINATES TO RESTART FILE AT STEP 622000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 622000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 622000 -406.228 6.05697 -92.1518 6.05697 -308.073 -153.96 -92.1518 -153.96 -16.233 GPRESSURE: 622000 -388.146 60.5404 -163.324 11.7024 -244.297 -154.718 12.7868 4.68415 37.0367 PRESSAVG: 622000 -14.4649 -13.5875 -7.87087 -13.5875 -7.70158 19.4063 -7.87087 19.4063 -92.1029 GPRESSAVG: 622000 -10.2208 -11.5909 -2.73557 -10.1295 -12.6597 20.7367 -8.5074 19.0221 -92.2822 TIMING: 622000 CPU: 3386.05, 0.0280718/step Wall: 3386.05, 0.0280718/step, 1.0137 hours remaining, 81660 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: 622000 2832.7854 12472.3697 6604.3821 265.2154 -120690.4199 1305.6547 0.0000 0.0000 31902.7342 -65307.2784 310.6641 -65084.7183 -65090.4169 310.7875 -243.5114 -198.4689 459841.1891 -38.0898 -38.3876 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 622000 PRESSURE: 622050 -191.292 16.7278 74.3863 16.7278 41.7125 85.5868 74.3863 85.5868 285.417 GPRESSURE: 622050 -248.87 -58.6057 147.047 -45.8738 43.8579 40.3098 97.3898 173.729 409.688 PRESSAVG: 622050 65.0604 -101.553 45.5814 -101.553 -8.39032 25.499 45.5814 25.499 66.2795 GPRESSAVG: 622050 64.3303 -95.9424 37.25 -108.969 -0.350585 26.9291 52.8904 22.3955 66.5358 ENERGY: 622050 2942.5422 12425.6660 6530.5243 257.4148 -121069.0012 1746.9317 0.0000 0.0000 31765.8902 -65400.0320 309.3315 -65182.7139 -65169.3291 310.2814 45.2792 68.2253 458593.2372 40.9832 43.5052 PRESSURE: 622100 -163.196 287.006 15.9459 287.006 286.696 190.495 15.9459 190.495 451.862 GPRESSURE: 622100 -64.7413 322.006 -28.433 127.222 199.709 189.616 -11.0672 192.31 546.815 PRESSAVG: 622100 29.0114 -65.7739 35.8444 -65.7739 -55.9144 -54.3745 35.8444 -54.3745 40.4806 GPRESSAVG: 622100 27.8894 -61.6912 35.0644 -63.7765 -62.3514 -56.8745 39.2884 -48.5912 46.8097 ENERGY: 622100 2904.2378 12457.1192 6568.2181 267.4416 -120624.9709 1344.6065 0.0000 0.0000 31568.1731 -65515.1744 307.4061 -65292.1441 -65302.4643 309.3732 191.7873 227.2611 459352.9764 4.5259 4.1159 PRESSURE: 622150 71.4396 -155.828 398.495 -155.828 -207.266 298.993 398.495 298.993 37.8063 GPRESSURE: 622150 92.7125 -123.234 390.893 -171.442 -126.191 276.422 413.197 341.111 21.3625 PRESSAVG: 622150 -64.6632 -90.0105 28.4101 -90.0105 -131.78 141.092 28.4101 141.092 82.057 GPRESSAVG: 622150 -57.5365 -91.3176 31.5624 -90.1811 -130.136 142.821 25.6666 134.496 71.6899 ENERGY: 622150 2872.0326 12298.2241 6561.6088 259.6461 -120762.0260 1444.1145 0.0000 0.0000 31820.3895 -65506.0105 309.8622 -65283.5236 -65294.7808 309.5282 -32.6733 -4.0386 459536.1315 -38.1286 -38.6608 PRESSURE: 622200 -135.311 100.482 -17.4725 100.482 125.26 -7.75116 -17.4725 -7.75116 -284.199 GPRESSURE: 622200 -103.773 215.361 -13.9052 38.9291 103.4 81.6335 -21.9137 -71.7297 -200.399 PRESSAVG: 622200 9.98879 -13.5926 25.0784 -13.5926 -37.4166 63.3924 25.0784 63.3924 38.9512 GPRESSAVG: 622200 5.59349 -11.7568 33.8747 -12.278 -29.676 59.9376 17.2491 71.8249 41.6296 ENERGY: 622200 2871.5675 12398.7095 6594.1586 274.4425 -120855.4939 1392.4789 0.0000 0.0000 31684.4466 -65639.6903 308.5384 -65420.4556 -65418.8086 309.3201 -98.0834 -66.9238 460151.3785 3.8411 5.8490 PRESSURE: 622250 -64.594 197.438 411.049 197.438 -367.164 64.3698 411.049 64.3698 -312.263 GPRESSURE: 622250 -5.10577 179.161 283.902 126.276 -322.027 -45.9257 305.682 106.33 -324.079 PRESSAVG: 622250 -3.54561 -56.983 133.219 -56.983 -115.793 -73.1615 133.219 -73.1615 40.9165 GPRESSAVG: 622250 7.37574 -55.618 136.732 -55.8249 -115.938 -73.0783 129.084 -83.4482 30.6723 ENERGY: 622250 2895.5816 12278.3503 6560.0954 265.3050 -120584.2834 1262.1836 0.0000 0.0000 31670.2026 -65652.5649 308.3997 -65430.9397 -65440.5977 309.0105 -248.0071 -217.0705 459585.9315 -26.1406 -25.9634 PRESSURE: 622300 -242.685 137.328 -146.749 137.328 95.9861 168.165 -146.749 168.165 214.793 GPRESSURE: 622300 -69.4755 94.3591 -74.1865 99.2314 134.542 92.7789 -228.508 113.305 84.3255 PRESSAVG: 622300 -8.81572 -79.7319 64.8132 -79.7319 -48.7752 -47.6831 64.8132 -47.6831 62.2787 GPRESSAVG: 622300 -10.8126 -88.0406 55.902 -71.6983 -42.5052 -44.2305 65.3845 -48.195 63.6039 ENERGY: 622300 2906.6622 12450.9302 6604.8398 239.2427 -120862.3339 1405.2342 0.0000 0.0000 31642.5171 -65612.9078 308.1301 -65390.3768 -65404.4146 308.4290 22.6978 49.7975 458749.1822 1.5626 3.4287 PRESSURE: 622350 143.704 -279.857 -3.86972 -279.857 -431.684 188.64 -3.86972 188.64 -220.534 GPRESSURE: 622350 207.087 -155.366 -13.774 -352.402 -394.27 290.802 151.462 312.027 -260.504 PRESSAVG: 622350 15.9013 -96.0545 -44.3843 -96.0545 68.9811 -79.2736 -44.3843 -79.2736 -16.4706 GPRESSAVG: 622350 11.1129 -82.3186 -52.4116 -105.72 73.8258 -83.2725 -27.1179 -70.7118 -13.0939 ENERGY: 622350 2928.8556 12499.2555 6557.6525 264.4424 -120732.2798 1299.9773 0.0000 0.0000 31711.2251 -65470.8713 308.7992 -65247.0847 -65266.0884 309.2528 -169.5049 -149.2287 459204.8064 22.8039 23.9483 LDB: TIME 3403.49 LOAD: AVG 2.57061 MAX 2.68524 PROXIES: TOTAL 426 MAXPE 7 MAXPATCH 8 None 0.657865 LDB: TIME 3403.49 LOAD: AVG 2.57061 MAX 2.62162 PROXIES: TOTAL 446 MAXPE 9 MAXPATCH 9 Refine 0.657865 PRESSURE: 622400 -170.89 175.104 -144.801 175.104 -59.0401 154.54 -144.801 154.54 137.912 GPRESSURE: 622400 -171.454 146.829 -137.149 221.62 64.4444 -13.7238 -112.117 82.9041 96.3621 PRESSAVG: 622400 63.3681 27.2471 -61.1991 27.2471 4.34325 54.2064 -61.1991 54.2064 -102.934 GPRESSAVG: 622400 62.2592 24.733 -66.1261 31.2875 9.58552 51.8804 -59.6452 59.6666 -103.795 ENERGY: 622400 2830.7216 12358.1553 6583.4013 264.7585 -120532.3664 1190.5119 0.0000 0.0000 31806.6652 -65498.1528 309.7285 -65279.4103 -65276.1215 309.4001 -30.6726 -3.5491 459596.1871 -11.7408 -10.6499 PRESSURE: 622450 -347.817 -197.026 -0.795753 -197.026 -193.84 12.7729 -0.795753 12.7729 66.1888 GPRESSURE: 622450 -200.23 -191.873 127.564 -180.915 -248.906 47.2933 -38.8276 -5.7501 89.9016 PRESSAVG: 622450 -14.1018 -12.4373 34.7944 -12.4373 -25.1204 55.3875 34.7944 55.3875 47.8913 GPRESSAVG: 622450 -13.1041 -12.8425 41.116 -10.0797 -30.4246 59.2503 33.1394 43.2338 52.6189 ENERGY: 622450 2899.3220 12397.6193 6599.6583 266.3568 -120736.2235 1341.0201 0.0000 0.0000 31885.8310 -65346.4160 310.4994 -65128.5956 -65125.1121 310.5563 -158.4895 -119.7447 460117.4641 2.8897 3.0301 PRESSURE: 622500 127.903 0.979502 253.545 0.979502 -398.127 -71.1319 253.545 -71.1319 -147.532 GPRESSURE: 622500 50.4597 11.2506 195.257 -65.9918 -254.701 -47.3895 -76.8748 -167.534 -64.5907 PRESSAVG: 622500 -60.0738 -8.5685 9.00176 -8.5685 3.64233 -116.469 9.00176 -116.469 -23.1621 GPRESSAVG: 622500 -63.9625 0.26844 10.5763 -8.79298 -4.6035 -118.575 8.10127 -105.039 -16.0525 TIMING: 622500 CPU: 3400.15, 0.0282016/step Wall: 3400.15, 0.0282016/step, 1.01448 hours remaining, 81535 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: 622500 2924.5724 12193.8656 6620.2575 250.3597 -120673.2325 1355.0821 0.0000 0.0000 31693.7979 -65635.2974 308.6295 -65418.0284 -65410.0617 309.0303 -139.2521 -89.6106 459783.5645 -26.5312 -28.2062 PRESSURE: 622550 -297.365 167.146 -190.788 167.146 261.189 -297.722 -190.788 -297.722 153.34 GPRESSURE: 622550 -197.836 38.2802 -101.119 106.273 176.271 -273.442 -48.943 -273.688 201.139 PRESSAVG: 622550 60.0292 73.7971 -38.8682 73.7971 -131.375 -19.4254 -38.8682 -19.4254 12.7747 GPRESSAVG: 622550 58.9815 69.3995 -39.9268 66.9021 -133.302 -25.6055 -44.8549 -26.6343 8.97867 ENERGY: 622550 2890.8773 12477.8933 6642.9912 265.5275 -121103.8409 1625.9091 0.0000 0.0000 31577.4991 -65623.1434 307.4970 -65398.8652 -65419.1960 309.0190 39.0548 59.8579 459061.2076 -19.5236 -21.7808 PRESSURE: 622600 428.864 -91.8504 133.253 -91.8504 71.4838 -36.8552 133.253 -36.8552 4.92869 GPRESSURE: 622600 359.489 20.7018 126.134 51.2271 123.885 0.457682 214.38 -222.529 137.985 PRESSAVG: 622600 12.0589 29.054 -2.54095 29.054 25.9306 -116.539 -2.54095 -116.539 -57.6259 GPRESSAVG: 622600 19.0563 28.9001 4.35765 36.3053 16.0492 -113.45 3.37349 -119.232 -53.1962 ENERGY: 622600 2866.7602 12258.9628 6596.3263 279.5506 -120748.7242 1475.5001 0.0000 0.0000 31677.5854 -65594.0387 308.4716 -65375.2652 -65374.9293 309.5207 168.4256 207.1197 460229.0806 -6.5455 -6.0303 PRESSURE: 622650 369.422 207.131 -48.0678 207.131 -96.3015 -136.509 -48.0678 -136.509 -54.983 GPRESSURE: 622650 349.647 204.255 -4.48301 260.898 -13.9962 -208.823 16.1183 -218.933 -41.0615 PRESSAVG: 622650 -117.667 51.3312 16.8407 51.3312 -110.363 -57.7323 16.8407 -57.7323 -14.9618 GPRESSAVG: 622650 -130.433 63.2766 4.63943 45.5149 -106.787 -55.7003 17.9088 -58.8598 -15.0143 ENERGY: 622650 2925.8649 12389.4788 6551.5064 267.0347 -121067.0655 1637.4004 0.0000 0.0000 31645.2439 -65650.5364 308.1566 -65424.6150 -65450.2012 309.0672 72.7126 98.1963 459744.1284 -80.9971 -84.0780 PRESSURE: 622700 -46.9057 266.996 -158.883 266.996 -117.739 42.3944 -158.883 42.3944 6.62769 GPRESSURE: 622700 -3.05416 176.786 -139.598 255.294 -102.744 111.292 -165.63 -22.1958 56.3389 PRESSAVG: 622700 24.0876 -10.6567 71.2511 -10.6567 -27.9936 15.5901 71.2511 15.5901 62.0264 GPRESSAVG: 622700 23.7832 -13.8601 84.3976 -14.5495 -27.4997 17.4119 60.5583 4.75574 65.7686 ENERGY: 622700 2867.3621 12421.6407 6497.2775 255.9156 -120699.7099 1301.0842 0.0000 0.0000 31691.6110 -65664.8188 308.6082 -65440.7310 -65455.9543 309.2932 -52.6723 -16.4866 459985.5234 19.3735 20.6841 PRESSURE: 622750 65.2813 -142.283 307.118 -142.283 265.091 -307.253 307.118 -307.253 110.192 GPRESSURE: 622750 130.333 -74.2464 273.403 -51.4035 260.73 -300.467 360.303 -222.618 139.382 PRESSAVG: 622750 -35.9123 25.0392 161.658 25.0392 79.8306 -203.951 161.658 -203.951 -66.0837 GPRESSAVG: 622750 -27.8701 21.7439 154.424 31.9067 79.0143 -201.257 158.908 -182.089 -72.6368 ENERGY: 622750 2778.5653 12325.1724 6593.3476 280.0630 -120839.3999 1407.3704 0.0000 0.0000 31803.7682 -65651.1130 309.7003 -65430.9971 -65429.1353 308.9056 146.8547 176.8152 459568.3805 -7.3885 -7.1642 PRESSURE: 622800 -143.602 230.996 149.912 230.996 279.956 242.106 149.912 242.106 -107.172 GPRESSURE: 622800 -294.872 292.936 202.243 338.896 226.057 64.8573 242.488 104.43 76.4119 PRESSAVG: 622800 -82.9396 27.6963 62.9404 27.6963 -20.202 -76.7447 62.9404 -76.7447 31.674 GPRESSAVG: 622800 -86.8601 31.8709 69.7819 29.3585 -20.6212 -82.2218 72.7392 -82.6997 38.7924 ENERGY: 622800 2827.8418 12451.3844 6576.8309 253.9550 -121221.7300 1603.2440 0.0000 0.0000 31769.0353 -65739.4387 309.3621 -65517.1868 -65521.2306 309.1045 9.7273 2.5324 459852.2815 -23.8226 -22.8963 PRESSURE: 622850 -715.999 -78.6933 43.1963 -78.6933 212.651 71.2341 43.1963 71.2341 -216.549 GPRESSURE: 622850 -647.729 -203.865 96.1695 -198.399 259.57 217.273 71.4822 -27.5312 -204.463 PRESSAVG: 622850 42.2719 1.04902 65.9504 1.04902 106.192 -138.524 65.9504 -138.524 6.66522 GPRESSAVG: 622850 40.0985 14.1126 61.8187 -18.4805 103.57 -132.079 67.3343 -146.07 5.388 ENERGY: 622850 2909.6988 12466.3274 6567.1708 259.3729 -121164.1210 1418.6508 0.0000 0.0000 31774.8202 -65768.0801 309.4184 -65546.3174 -65547.7195 309.1164 -239.9655 -197.5409 458993.4750 51.7098 49.6854 PRESSURE: 622900 -215.846 -276.618 330.45 -276.618 320.895 13.344 330.45 13.344 195.626 GPRESSURE: 622900 -115.56 -391.211 314.856 -102.232 303.904 -66.901 323.732 22.5993 253.827 PRESSAVG: 622900 6.91559 -26.8618 119.105 -26.8618 51.9068 60.2499 119.105 60.2499 -11.0133 GPRESSAVG: 622900 7.23415 -44.5293 113.015 -10.2914 58.9807 59.5856 113.916 59.6132 -10.7747 ENERGY: 622900 2834.6590 12338.7082 6567.8200 270.3295 -120990.3367 1319.4387 0.0000 0.0000 31845.8035 -65813.5777 310.1097 -65594.9290 -65586.3942 308.8050 100.2250 147.3903 458550.0420 15.9364 18.4800 PRESSURE: 622950 529.355 240.141 238.427 240.141 -122.95 12.5517 238.427 12.5517 89.9961 GPRESSURE: 622950 481.691 143.602 293.052 191.519 -12.1046 -89.8415 291.407 81.7031 144.401 PRESSAVG: 622950 -66.4007 -26.223 -23.2502 -26.223 19.6682 42.9843 -23.2502 42.9843 29.0755 GPRESSAVG: 622950 -62.9481 -18.7866 -29.196 -28.5101 22.8229 45.4599 -15.798 44.3737 29.1402 ENERGY: 622950 2875.4502 12556.6818 6569.7688 244.7763 -121265.0598 1539.7399 0.0000 0.0000 31650.4955 -65828.1471 308.2078 -65605.4265 -65613.6643 309.2548 165.4674 204.6626 458183.7226 -5.8857 -3.6617 WRITING COORDINATES TO DCD FILE AT STEP 623000 WRITING COORDINATES TO RESTART FILE AT STEP 623000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 623000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 623000 -84.2936 154.967 -143.093 154.967 317.281 -182.186 -143.093 -182.186 314.418 GPRESSURE: 623000 123.401 210.139 87.5985 47.9262 225.878 -137.296 -127.528 -134.43 228.553 PRESSAVG: 623000 52.3632 149.277 71.3324 149.277 -46.0495 27.6048 71.3324 27.6048 63.5568 GPRESSAVG: 623000 45.1554 139.847 75.0903 138.194 -53.2196 24.1491 75.0151 32.7229 70.852 TIMING: 623000 CPU: 3414.16, 0.0280268/step Wall: 3414.16, 0.0280268/step, 1.00429 hours remaining, 81661 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: 623000 2858.6269 12418.0938 6622.0934 265.2416 -121181.9172 1532.8927 0.0000 0.0000 31613.2543 -65871.7143 307.8451 -65652.5174 -65644.8869 309.3521 182.4684 192.6106 457747.1943 23.2902 20.9292 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 623000 PRESSURE: 623050 78.1026 55.2826 375.47 55.2826 -84.5089 -272.298 375.47 -272.298 -249.583 GPRESSURE: 623050 23.2022 50.4852 376.893 87.8209 -52.1852 -294.739 334.51 -168.441 -150.331 PRESSAVG: 623050 97.8159 9.40943 198.102 9.40943 58.4848 -135.955 198.102 -135.955 21.9886 GPRESSAVG: 623050 98.4483 15.0295 196.251 13.8207 64.9542 -132.033 193.026 -134.295 15.6426 ENERGY: 623050 2927.6792 12349.0652 6591.1163 259.3117 -120930.4189 1335.1946 0.0000 0.0000 31654.6170 -65813.4348 308.2479 -65592.7112 -65593.6865 308.3218 -85.3298 -59.7713 458928.2890 59.4298 59.6817 PRESSURE: 623100 -205.7 -7.37561 -159.144 -7.37561 -227.253 -117.162 -159.144 -117.162 3.9002 GPRESSURE: 623100 -152.144 -36.5928 -149.128 35.4863 -172.016 18.2417 -281.578 -231.098 -6.34417 PRESSAVG: 623100 28.746 7.42249 65.1694 7.42249 -22.0237 3.89461 65.1694 3.89461 -5.87688 GPRESSAVG: 623100 35.178 0.699392 63.8657 11.8559 -27.2464 1.75842 55.8711 -5.88665 -5.52251 ENERGY: 623100 2899.7251 12358.0916 6522.4699 261.8061 -120609.4245 1204.5051 0.0000 0.0000 31623.4938 -65739.3329 307.9448 -65519.5303 -65516.9003 308.0348 -143.0174 -110.1680 459986.5345 0.2818 0.8030 PRESSURE: 623150 -283.876 -367.683 11.0433 -367.683 -222.396 -233.859 11.0433 -233.859 263.662 GPRESSURE: 623150 -294.529 -294.617 54.6118 -321.27 -149.173 -156.114 71.3906 -259.124 305.972 PRESSAVG: 623150 -52.1184 -137.23 153.479 -137.23 36.1934 -85.6339 153.479 -85.6339 48.5481 GPRESSAVG: 623150 -46.641 -133.05 149.4 -139.029 39.3082 -86.8095 167.6 -81.9446 39.8848 ENERGY: 623150 2861.9707 12335.5870 6529.9336 249.2085 -120868.3281 1436.9969 0.0000 0.0000 31626.4625 -65828.1689 307.9738 -65605.7699 -65614.3840 308.2515 -80.8701 -45.9099 458416.3125 10.8744 10.8507 PRESSURE: 623200 -152.963 137.433 4.09306 137.433 -350.565 -92.9361 4.09306 -92.9361 -319.033 GPRESSURE: 623200 -263.241 185.656 -0.881071 204.781 -317.462 -94.9273 -129.584 -55.2238 -164.568 PRESSAVG: 623200 24.8603 40.2917 -63.6597 40.2917 96.8127 -27.4318 -63.6597 -27.4318 36.0467 GPRESSAVG: 623200 20.0372 41.6935 -64.5796 31.1337 95.8628 -30.3946 -67.8875 -27.7124 40.8283 ENERGY: 623200 2892.1132 12336.7597 6525.0007 259.7348 -120895.7977 1285.6334 0.0000 0.0000 31835.4447 -65761.1111 310.0088 -65543.1938 -65532.9799 308.8906 -274.1868 -248.4240 459699.9608 52.5732 52.2428 PRESSURE: 623250 14.6427 24.9281 161.758 24.9281 160.471 286.771 161.758 286.771 80.1616 GPRESSURE: 623250 6.41006 131.204 242.542 -8.77498 151.128 140.806 146.914 258.932 147.413 PRESSAVG: 623250 -7.74205 -1.68413 38.608 -1.68413 -2.50533 83.475 38.608 83.475 -46.6485 GPRESSAVG: 623250 -4.68057 4.92369 42.223 3.96049 0.443747 91.7268 47.0733 68.6815 -50.0075 ENERGY: 623250 2907.7990 12516.7656 6584.5599 249.4315 -120968.1275 1401.3907 0.0000 0.0000 31699.4284 -65608.7524 308.6843 -65386.3450 -65396.5677 309.1580 85.0919 101.6505 459163.1195 -18.9653 -18.0815 PRESSURE: 623300 -294.348 -4.41143 1.9852 -4.41143 335.125 -325.417 1.9852 -325.417 -297.05 GPRESSURE: 623300 -188.437 -97.2598 -60.6519 -95.4504 265.565 -274.624 32.6223 -226.466 -302.989 PRESSAVG: 623300 4.46833 -67.8323 58.6002 -67.8323 -26.0191 -118.072 58.6002 -118.072 2.63932 GPRESSAVG: 623300 3.68962 -65.6303 53.5287 -69.0451 -23.7057 -117.364 58.1612 -115.732 -2.23848 ENERGY: 623300 2899.5789 12575.7210 6480.6850 274.0531 -120853.6719 1300.5642 0.0000 0.0000 31618.7555 -65704.3141 307.8987 -65483.0966 -65481.4816 308.2581 -85.4240 -75.2868 459528.3549 -6.3038 -7.4182 PRESSURE: 623350 -137.354 59.5079 199.011 59.5079 -22.3822 179.641 199.011 179.641 -403.515 GPRESSURE: 623350 -246.101 82.5588 244.332 76.3904 -20.9875 235.83 17.6059 14.8039 -238.434 PRESSAVG: 623350 -34.7684 18.3847 47.645 18.3847 -10.6853 -43.9293 47.645 -43.9293 94.1516 GPRESSAVG: 623350 -41.6328 11.2326 46.2707 24.7352 -11.5644 -50.2157 36.9887 -39.5365 101.979 ENERGY: 623350 2915.5005 12568.5082 6511.9866 254.2127 -120895.4700 1308.7083 0.0000 0.0000 31719.6003 -65616.9534 308.8807 -65398.3935 -65387.9565 309.0450 -187.7505 -168.5075 459828.3956 16.2326 16.2604 PRESSURE: 623400 -287.419 87.3869 324.178 87.3869 -236.372 -2.97462 324.178 -2.97462 400.944 GPRESSURE: 623400 -234.315 16.3881 388.933 168.735 -200.537 -4.4281 468.832 -68.5642 366.106 PRESSAVG: 623400 -25.369 -44.6163 137.337 -44.6163 42.9791 -9.25544 137.337 -9.25544 82.7638 GPRESSAVG: 623400 -29.0525 -31.4573 141.21 -45.8397 33.6528 -12.0654 148.386 -17.0356 79.8883 ENERGY: 623400 2932.1128 12434.0707 6575.4424 249.8323 -120933.4162 1498.2591 0.0000 0.0000 31732.6076 -65511.0913 309.0074 -65291.6249 -65286.0698 309.6946 -40.9489 -22.9152 459084.3685 33.4580 28.1629 PRESSURE: 623450 -583.546 -411.629 -271.093 -411.629 -622.258 128.787 -271.093 128.787 337.639 GPRESSURE: 623450 -503.885 -494.902 -235.425 -281.203 -503.094 150.893 -344.104 142.977 224.751 PRESSAVG: 623450 -33.0903 21.5701 73.1632 21.5701 -116.27 -39.2247 73.1632 -39.2247 -2.00384 GPRESSAVG: 623450 -30.1717 16.4285 81.4473 26.2258 -117.953 -34.2709 68.6589 -40.1624 -1.8969 ENERGY: 623450 2935.2934 12493.8896 6526.4376 258.5154 -120969.2624 1555.4882 0.0000 0.0000 31776.2965 -65423.3417 309.4328 -65204.3340 -65194.5140 309.5465 -289.3883 -260.7426 460383.1937 -50.4547 -50.0073 PRESSURE: 623500 995.042 346.486 -100.882 346.486 276 -24.5211 -100.882 -24.5211 110.558 GPRESSURE: 623500 921.042 205.073 -161.958 311.026 309.046 -65.625 -192.121 8.66184 227.515 PRESSAVG: 623500 64.8361 62.2925 6.17816 62.2925 -28.8958 -51.7951 6.17816 -51.7951 -67.2503 GPRESSAVG: 623500 54.0355 66.452 -0.707094 71.5653 -30.1251 -50.644 5.39621 -47.4002 -47.5221 TIMING: 623500 CPU: 3428.25, 0.028183/step Wall: 3428.25, 0.028183/step, 1.00598 hours remaining, 81530 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: 623500 2896.8636 12569.4175 6522.8189 292.1933 -121645.6695 1971.6078 0.0000 0.0000 32006.0451 -65386.7233 311.6701 -65159.7364 -65178.8804 311.4749 460.5334 485.8674 458506.5853 -10.4367 -7.8705 PRESSURE: 623550 -31.7824 -49.7922 -58.0206 -49.7922 143.157 -104 -58.0206 -104 243.72 GPRESSURE: 623550 -42.4093 -59.9268 -24.3745 -247.011 177.475 33.851 -87.0866 -33.4106 242.123 PRESSAVG: 623550 152.855 14.9888 41.7948 14.9888 66.5372 -38.1057 41.7948 -38.1057 -58.386 GPRESSAVG: 623550 161.442 11.5516 42.5799 6.52886 77.466 -28.9154 34.9669 -35.0908 -68.2309 ENERGY: 623550 2881.4515 12305.9611 6531.2559 266.4015 -121112.9687 1713.1270 0.0000 0.0000 31882.7681 -65532.0036 310.4696 -65310.1948 -65308.1963 310.5190 118.3647 125.7297 459479.6220 53.6687 56.8924 PRESSURE: 623600 -338.363 139.713 -74.1024 139.713 46.0623 212.669 -74.1024 212.669 -67.7638 GPRESSURE: 623600 -292.353 145.958 -47.6169 56.5454 87.3636 176.481 -29.325 246.886 -63.7226 PRESSAVG: 623600 12.0188 51.2246 13.8537 51.2246 118.621 18.3338 13.8537 18.3338 112.217 GPRESSAVG: 623600 13.3476 44.227 6.05557 52.1636 121.993 18.5259 21.0216 18.7326 115.142 ENERGY: 623600 2868.9515 12265.9738 6598.3687 288.0008 -120962.0430 1465.8105 0.0000 0.0000 31860.1162 -65614.8214 310.2490 -65396.1856 -65381.6871 309.5729 -120.0215 -89.5707 460257.3989 80.9524 83.4943 PRESSURE: 623650 -570.379 248.018 102.496 248.018 -18.7485 159.216 102.496 159.216 449.604 GPRESSURE: 623650 -397.148 202.828 63.7108 315.027 9.96901 105.624 82.7763 232.249 319.532 PRESSAVG: 623650 3.13054 126.515 72.1291 126.515 -5.27927 -20.0045 72.1291 -20.0045 50.0198 GPRESSAVG: 623650 5.4162 128.162 80.1858 127.315 -7.98996 -12.9038 73.4584 -18.2832 49.017 ENERGY: 623650 2889.7528 12399.3553 6576.7370 263.1272 -121058.5625 1470.2911 0.0000 0.0000 31738.7714 -65720.5276 309.0674 -65498.1464 -65501.5282 309.4459 -46.5077 -22.5488 459878.3295 15.9570 15.4811 PRESSURE: 623700 235.458 259.628 127.762 259.628 124.732 -184.15 127.762 -184.15 218.355 GPRESSURE: 623700 318.341 201.985 23.3898 120.265 160.354 -31.5269 263.583 -282.343 177.385 PRESSAVG: 623700 -144.518 69.7528 18.1877 69.7528 -21.7092 51.5906 18.1877 51.5906 -10.5468 GPRESSAVG: 623700 -151.685 66.046 20.1478 73.6784 -25.6673 45.0543 11.1566 67.2057 -6.44112 ENERGY: 623700 2965.6784 12380.8789 6569.7077 254.3765 -121251.5243 1563.0293 0.0000 0.0000 31693.3889 -65824.4646 308.6255 -65605.9409 -65598.3631 308.6843 192.8482 218.6936 459553.6542 -58.9247 -61.2643 PRESSURE: 623750 -423.97 53.4329 166.707 53.4329 -429.475 -301.265 166.707 -301.265 -563.053 GPRESSURE: 623750 -382.751 48.4355 250.771 127.895 -473.661 -436.343 99.9858 -269.574 -494.65 PRESSAVG: 623750 -9.28201 101.956 -2.70431 101.956 28.934 1.72406 -2.70431 1.72406 -21.7664 GPRESSAVG: 623750 -5.64696 110.51 -0.981361 79.0718 28.4426 1.75915 -2.59795 4.16764 -32.3587 ENERGY: 623750 2930.2770 12245.7403 6531.3497 254.3290 -121076.2652 1286.0618 0.0000 0.0000 31898.5538 -65929.9536 310.6233 -65712.5034 -65703.4058 308.2042 -472.1661 -450.3541 459357.8624 -0.7048 -3.1877 PRESSURE: 623800 127.521 -163.715 -85.6014 -163.715 779.108 -94.6399 -85.6014 -94.6399 -448.89 GPRESSURE: 623800 51.4876 -179.79 -141.068 -78.5244 728.541 -162.249 -37.7254 -197.922 -278.372 PRESSAVG: 623800 -77.3245 79.5061 -14.5274 79.5061 -13.6552 -72.5466 -14.5274 -72.5466 33.1496 GPRESSAVG: 623800 -88.7384 65.6076 -11.7859 92.4781 -18.5529 -67.2654 -7.32063 -70.521 44.6971 ENERGY: 623800 2862.4155 12443.2832 6513.1121 249.8327 -121297.1608 1650.7814 0.0000 0.0000 31467.2979 -66110.4380 306.4238 -65892.2964 -65885.2892 307.4782 152.5796 167.2186 458861.6306 -19.2767 -20.8647 PRESSURE: 623850 -219.143 -362.484 -115.669 -362.484 138.277 -45.723 -115.669 -45.723 52.6175 GPRESSURE: 623850 -145.774 -204.886 -11.8855 -296.482 180.634 -54.9359 -267.56 -97.133 -2.44203 PRESSAVG: 623850 -17.7317 -61.6651 -105.358 -61.6651 6.4787 -139.245 -105.358 -139.245 -56.1568 GPRESSAVG: 623850 -23.69 -63.9699 -110.598 -56.5555 12.0358 -135.644 -106.39 -145.287 -53.2767 ENERGY: 623850 2886.3045 12387.6430 6529.2152 256.7059 -121218.0101 1487.0255 0.0000 0.0000 31788.0830 -65883.0331 309.5476 -65661.7768 -65672.3274 308.1795 -9.4161 10.8060 459535.1413 -22.4699 -21.6436 PRESSURE: 623900 -24.0975 10.6623 120.849 10.6623 87.9918 -20.2871 120.849 -20.2871 193.264 GPRESSURE: 623900 -32.2897 47.6403 65.0672 215.568 76.1436 -29.6811 101.375 -106.038 266.859 PRESSAVG: 623900 8.35557 54.8181 23.7145 54.8181 -2.80267 -59.5961 23.7145 -59.5961 -6.51213 GPRESSAVG: 623900 12.8215 54.68 28.3388 55.0649 -9.14735 -62.4332 15.7821 -55.5192 -10.3219 ENERGY: 623900 2843.4967 12478.4555 6591.2746 268.2610 -121345.4624 1733.3546 0.0000 0.0000 31572.0767 -65858.5433 307.4442 -65639.4365 -65640.1455 308.7905 85.7193 103.5709 459102.1817 -0.3197 -2.2159 PRESSURE: 623950 -438.274 91.4179 -161.358 91.4179 -178.797 -559.574 -161.358 -559.574 330.065 GPRESSURE: 623950 -409.464 21.121 -146.584 130.684 -202.21 -338.645 -153.37 -433.061 385.241 PRESSAVG: 623950 -59.1094 -5.79386 39.3753 -5.79386 -43.5205 -43.3365 39.3753 -43.3365 29.2553 GPRESSAVG: 623950 -59.0995 -5.57767 37.933 -13.4045 -41.2612 -35.6282 41.6037 -40.4249 26.0402 ENERGY: 623950 2880.3241 12402.9832 6578.7768 247.7869 -121085.1740 1355.6083 0.0000 0.0000 31810.8320 -65808.8628 309.7691 -65588.5322 -65590.0500 308.5922 -95.6687 -75.4777 459601.2950 -24.4582 -24.7735 WRITING COORDINATES TO DCD FILE AT STEP 624000 WRITING COORDINATES TO RESTART FILE AT STEP 624000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 624000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 624000 152.985 294.716 46.0478 294.716 283.911 -60.1988 46.0478 -60.1988 198.097 GPRESSURE: 624000 153.524 298.481 149.7 321.185 366.359 -134.877 -115.447 -181.155 225.314 PRESSAVG: 624000 -89.7167 106.594 -22.1024 106.594 70.316 7.37975 -22.1024 7.37975 121.316 GPRESSAVG: 624000 -97.638 113.959 -21.9243 101.704 76.4802 9.21832 -28.6723 6.97693 118.27 TIMING: 624000 CPU: 3442.3, 0.0280975/step Wall: 3442.3, 0.0280974/step, 0.99902 hours remaining, 81662 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: 624000 2854.0368 12512.6907 6550.7582 247.1625 -121220.7291 1646.4732 0.0000 0.0000 31670.6001 -65739.0076 308.4036 -65518.9137 -65515.7088 309.0046 211.6642 248.3991 459326.8589 33.9717 32.3709 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 624000 PRESSURE: 624050 -384.908 45.8112 32.7775 45.8112 -227.581 14.2438 32.7775 14.2438 -153.385 GPRESSURE: 624050 -339.776 105.327 158.335 102.58 -141.374 72.0374 -117.952 -33.034 -234.713 PRESSAVG: 624050 61.7548 109.039 -17.0477 109.039 71.5527 -47.5562 -17.0477 -47.5562 20.0148 GPRESSAVG: 624050 63.1976 117.93 -15.2801 102.639 70.744 -51.9121 -22.8878 -56.4261 15.8289 ENERGY: 624050 2926.3906 12518.3517 6566.6224 239.2074 -121143.6285 1470.3917 0.0000 0.0000 31733.4022 -65689.2625 309.0151 -65466.0922 -65473.2750 309.1762 -255.2912 -238.6207 459762.3533 51.1074 49.9235 PRESSURE: 624100 -60.0329 123.502 -280.435 123.502 158.633 41.8932 -280.435 41.8932 -171.362 GPRESSURE: 624100 -97.4688 32.3987 -337.937 -83.1606 238.952 105.446 -239.573 126.58 -94.5299 PRESSAVG: 624100 -111.508 70.7446 -47.4882 70.7446 -64.9439 -93.1904 -47.4882 -93.1904 -3.50423 GPRESSAVG: 624100 -110.341 59.032 -35.605 74.2848 -63.6976 -89.0123 -45.1228 -91.1964 -0.230957 ENERGY: 624100 2907.3139 12452.3915 6541.9041 244.7259 -120868.5390 1260.7661 0.0000 0.0000 31751.9715 -65709.4659 309.1959 -65487.7982 -65486.6685 308.8048 -24.2541 15.6510 458723.3182 -59.9852 -58.0899 PRESSURE: 624150 225.873 176.211 77.7354 176.211 464.541 7.50663 77.7354 7.50663 476.908 GPRESSURE: 624150 254.864 307.83 58.4895 19.8344 474.243 -13.236 155.883 -20.5072 490.814 PRESSAVG: 624150 116.579 2.10763 -88.5906 2.10763 34.3889 -12.5137 -88.5906 -12.5137 52.5861 GPRESSAVG: 624150 116.104 -1.24457 -93.2141 -0.0369404 32.9585 -11.2287 -103.024 -13.1999 58.9892 ENERGY: 624150 2867.1668 12545.0469 6529.7078 255.9898 -121295.4911 1667.2771 0.0000 0.0000 31735.9838 -65694.3189 309.0403 -65474.4359 -65468.4114 308.9238 389.1072 406.6404 458346.3458 67.8514 69.3507 PRESSURE: 624200 502.526 72.6869 333.923 72.6869 -99.5012 312.292 333.923 312.292 132.32 GPRESSURE: 624200 603.079 230.718 362.555 126.79 -242.486 280.439 547.629 266.364 182.121 PRESSAVG: 624200 -62.7726 177.434 -27.4148 177.434 30.036 19.5111 -27.4148 19.5111 7.31147 GPRESSAVG: 624200 -54.6617 185.797 -24.2938 188.758 30.6468 29.8916 -7.10139 21.8252 1.48365 ENERGY: 624200 2910.9027 12394.7233 6545.5923 284.8793 -121243.3800 1612.2392 0.0000 0.0000 31842.6255 -65652.4176 310.0787 -65426.2248 -65443.0838 309.6259 178.4481 180.9047 458912.8101 -8.4750 -7.5104 PRESSURE: 624250 -62.2667 37.2581 -61.5539 37.2581 26.0755 214.847 -61.5539 214.847 138.825 GPRESSURE: 624250 -80.7047 111.342 -79.5115 -10.7461 -34.467 215.74 69.2173 155.839 296.405 PRESSAVG: 624250 -10.5065 59.1771 -62.9496 59.1771 -20.7311 36.2191 -62.9496 36.2191 60.3773 GPRESSAVG: 624250 -11.1605 60.3813 -64.1839 54.7944 -24.0326 24.1752 -59.5914 36.8402 62.4904 ENERGY: 624250 2860.1581 12546.4926 6566.5290 262.8392 -121422.9329 1635.5321 0.0000 0.0000 31865.4353 -65685.9465 310.3008 -65462.0388 -65468.1450 310.1996 34.2114 60.4112 458460.6513 9.7133 9.0991 PRESSURE: 624300 134.751 71.0635 61.0444 71.0635 494.162 307.767 61.0444 307.767 374.642 GPRESSURE: 624300 114.039 -10.409 36.2054 3.58771 558.353 212.236 164.397 178.078 345.467 PRESSAVG: 624300 18.4223 124.17 -55.704 124.17 2.7299 76.2405 -55.704 76.2405 19.9726 GPRESSAVG: 624300 12.64 117.673 -55.3371 131.558 3.5922 87.3455 -59.2099 72.3616 24.6429 ENERGY: 624300 2836.2764 12507.1857 6563.9652 254.8617 -121364.7987 1709.5901 0.0000 0.0000 31700.9404 -65791.9792 308.6990 -65566.7871 -65577.7621 309.0998 334.5184 339.2864 457961.4403 13.7082 13.6250 PRESSURE: 624350 -116.581 214.28 -379.762 214.28 173.14 219.581 -379.762 219.581 -340.562 GPRESSURE: 624350 -79.411 198.48 -348.78 75.441 183.504 419.496 -138.663 195.027 -331.975 PRESSAVG: 624350 91.5697 -49.7488 -99.9793 -49.7488 11.8191 105.884 -99.9793 105.884 -7.78759 GPRESSAVG: 624350 95.1662 -40.3648 -93.0107 -64.6446 13.4535 101.283 -99.5809 101.815 -14.6551 ENERGY: 624350 2911.1963 12588.0758 6567.3591 245.9722 -121297.2411 1624.9618 0.0000 0.0000 31635.0411 -65724.6347 308.0573 -65499.6670 -65508.5917 309.2878 -94.6676 -75.9607 458677.6666 31.8671 31.3215 PRESSURE: 624400 278.201 -88.0342 -494.172 -88.0342 97.491 75.9651 -494.172 75.9651 -151.543 GPRESSURE: 624400 189.268 -76.8159 -609.655 -124.778 240.709 -58.7547 -234.782 105.891 -104.933 PRESSAVG: 624400 -34.1235 109.567 -57.6298 109.567 50.6999 28.2149 -57.6298 28.2149 93.6331 GPRESSAVG: 624400 -32.7102 106.162 -64.9261 102.431 48.3855 26.7646 -57.2033 45.8816 93.764 ENERGY: 624400 2892.2418 12485.9357 6591.6808 252.6263 -121074.8464 1376.8559 0.0000 0.0000 31735.4008 -65740.1051 309.0346 -65519.5948 -65509.5343 308.9907 74.7164 108.3480 458665.1300 36.7365 36.4798 PRESSURE: 624450 397.208 -11.5347 -125.972 -11.5347 -339.494 180.486 -125.972 180.486 101.654 GPRESSURE: 624450 345.287 -75.5934 -14.1678 -55.7342 -200.61 57.3235 -167.542 160.588 90.7884 PRESSAVG: 624450 -45.1442 -53.6334 -32.2141 -53.6334 -142.268 107.625 -32.2141 107.625 -110.531 GPRESSAVG: 624450 -53.2684 -53.5525 -24.2671 -51.0849 -136.056 106.257 -31.8967 101.406 -109.921 ENERGY: 624450 2881.7999 12488.0115 6533.8277 255.7613 -121227.7576 1519.0037 0.0000 0.0000 31857.3248 -65692.0286 310.2219 -65469.1020 -65471.6806 309.2535 53.1229 78.4884 459130.1557 -99.3142 -99.7485 PRESSURE: 624500 387.652 -142.976 286.595 -142.976 -46.123 -143.849 286.595 -143.849 -343.973 GPRESSURE: 624500 456.292 -103.313 329.466 -262.184 -46.7307 -80.7881 220.753 83.0181 -360.655 PRESSAVG: 624500 19.7127 -9.72932 259.232 -9.72932 -49.2454 -60.3438 259.232 -60.3438 52.1966 GPRESSAVG: 624500 19.4366 -8.18442 255.405 -2.72666 -53.7578 -45.6033 264.205 -59.3675 55.8963 TIMING: 624500 CPU: 3456.32, 0.0280268/step Wall: 3456.32, 0.0280268/step, 0.992615 hours remaining, 81531 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: 624500 2888.0829 12423.3015 6533.2035 244.1143 -121313.6139 1680.4345 0.0000 0.0000 31888.7606 -65655.7167 310.5280 -65431.4968 -65437.7338 309.2991 -0.8146 16.3020 458962.5259 7.5546 7.1917 PRESSURE: 624550 -265.334 100.949 -25.5146 100.949 -301.79 83.421 -25.5146 83.421 275.776 GPRESSURE: 624550 -214.643 238.368 82.4437 -132.301 -308.186 176.714 -56.86 215.734 274.726 PRESSAVG: 624550 4.11068 75.0824 23.8223 75.0824 19.6095 -64.6178 23.8223 -64.6178 113.989 GPRESSAVG: 624550 10.6955 71.2916 25.0502 73.5356 20.8039 -75.4337 9.3024 -44.462 103.215 ENERGY: 624550 2864.8054 12589.2862 6516.7015 247.0017 -121216.4040 1437.1616 0.0000 0.0000 31934.0412 -65627.4065 310.9689 -65405.2108 -65403.3262 309.8259 -97.1159 -82.7012 458816.9862 45.9031 44.9049 PRESSURE: 624600 -199.461 -0.693206 81.212 -0.693206 -81.3355 -81.2923 81.212 -81.2923 -178.898 GPRESSURE: 624600 -111.096 38.8442 1.8668 105.72 -74.3966 -120.656 45.0748 -131.269 -213.028 PRESSAVG: 624600 -14.8822 57.3505 16.2363 57.3505 -31.7816 -13.4119 16.2363 -13.4119 39.1164 GPRESSAVG: 624600 -18.0129 53.7684 16.5547 61.2875 -27.2632 -18.548 38.3412 -30.2987 41.7529 ENERGY: 624600 2921.1337 12483.8144 6473.7942 256.5123 -120868.2204 1363.7751 0.0000 0.0000 31686.7634 -65682.4272 308.5610 -65458.8024 -65461.2295 308.6579 -153.2314 -132.8404 459455.6009 -2.5158 -1.1744 PRESSURE: 624650 -65.473 177.492 89.2465 177.492 174.323 42.9562 89.2465 42.9562 -286.952 GPRESSURE: 624650 4.54823 137.377 17.4773 100.102 183.805 -80.521 241.83 53.9544 -312.503 PRESSAVG: 624650 -9.6127 -117.407 -30.8817 -117.407 19.7657 -8.2633 -30.8817 -8.2633 -9.91701 GPRESSAVG: 624650 -8.4896 -111.58 -29.774 -125.753 12.5595 -4.05764 -43.831 -2.20683 -12.5424 ENERGY: 624650 2913.2494 12546.5202 6505.9799 273.2763 -121079.5350 1493.5292 0.0000 0.0000 31661.5980 -65685.3820 308.3159 -65465.2669 -65457.0539 309.2396 -59.3674 -41.3832 459465.0938 0.0787 -2.8242 PRESSURE: 624700 -496.712 -110.324 68.2138 -110.324 -247.447 282.311 68.2138 282.311 -267.271 GPRESSURE: 624700 -492.961 -9.22056 149.825 -277.786 -216.904 318.554 49.7772 149.965 -197.65 PRESSAVG: 624700 -47.1639 91.5354 12.5432 91.5354 79.0059 50.1359 12.5432 50.1359 5.58893 GPRESSAVG: 624700 -43.8124 75.4115 3.18378 93.2337 75.5574 53.387 16.6884 57.3739 6.5382 ENERGY: 624700 2931.9152 12485.6828 6495.6950 261.3753 -120840.0318 1249.3530 0.0000 0.0000 31801.5760 -65614.4346 309.6790 -65391.5719 -65394.4145 309.4391 -337.1433 -302.5051 460558.9862 12.4770 12.7610 PRESSURE: 624750 -111.449 -58.0209 -63.5246 -58.0209 516.041 111.186 -63.5246 111.186 148.31 GPRESSURE: 624750 117.289 -73.7346 -121.16 -104.434 357.862 162.914 2.51651 75.1684 183.248 PRESSAVG: 624750 -133.476 -163.973 -43.1364 -163.973 -21.6862 103.967 -43.1364 103.967 28.3853 GPRESSAVG: 624750 -140.817 -159.533 -37.6185 -172.582 -15.3495 102.208 -55.0748 105.972 29.3753 ENERGY: 624750 2904.0713 12441.8053 6616.0944 264.8061 -121416.5644 1743.9646 0.0000 0.0000 31747.2440 -65698.5788 309.1499 -65480.1752 -65465.4377 309.5550 184.3009 219.4664 458953.8142 -42.2589 -42.2636 PRESSURE: 624800 -169.985 255.795 117.123 255.795 -75.3635 -124.199 117.123 -124.199 447.78 GPRESSURE: 624800 -81.7235 114.439 110.544 247.484 -124.23 -123.995 194.572 -242.342 445.253 PRESSAVG: 624800 103.289 -33.5179 113.561 -33.5179 92.0842 -67.9601 113.561 -67.9601 28.9877 GPRESSAVG: 624800 110.496 -32.8221 111.316 -46.6473 85.3983 -61.6001 113.823 -78.4823 33.2131 ENERGY: 624800 2938.5244 12453.1508 6555.4078 252.2708 -121013.7594 1553.3392 0.0000 0.0000 31664.5039 -65596.5626 308.3442 -65369.5252 -65389.2634 309.7712 67.4770 79.7663 459130.7725 74.7868 76.3691 PRESSURE: 624850 16.1153 -48.6828 35.7448 -48.6828 280.948 -234.15 35.7448 -234.15 382.84 GPRESSURE: 624850 23.3366 98.9466 36.5258 -139.953 410.533 -231.232 76.8316 -230.665 326.989 PRESSAVG: 624850 -68.7283 67.6546 -14.2061 67.6546 -52.411 26.3823 -14.2061 26.3823 16.6251 GPRESSAVG: 624850 -74.8783 57.5728 2.27516 76.6541 -43.9484 26.4286 -15.801 31.3058 9.69221 ENERGY: 624850 2881.0729 12541.1751 6600.1035 283.8517 -120996.0788 1362.4428 0.0000 0.0000 31794.3933 -65533.0394 309.6090 -65309.5824 -65313.2666 310.0623 226.6347 253.6196 457741.2643 -34.8381 -36.3782 PRESSURE: 624900 -614.909 -192.433 72.1 -192.433 -158.446 -104.867 72.1 -104.867 -153.069 GPRESSURE: 624900 -616.626 -103.226 29.286 -33.0126 -119.368 -158.253 58.118 -123.825 -120.219 PRESSAVG: 624900 50.6641 -59.8009 67.6525 -59.8009 34.5567 -125.587 67.6525 -125.587 -53.535 GPRESSAVG: 624900 49.138 -55.8136 57.2065 -48.6956 23.2426 -132.842 60.9621 -114.525 -42.7451 ENERGY: 624900 2918.1789 12580.8852 6560.4851 274.8048 -120829.1581 1265.0323 0.0000 0.0000 31781.7358 -65448.0360 309.4858 -65223.7813 -65230.8491 309.8836 -308.8082 -285.4042 458728.9134 10.5619 9.8785 PRESSURE: 624950 39.0288 149.537 -206.724 149.537 53.2419 -193.045 -206.724 -193.045 -321.838 GPRESSURE: 624950 137.776 48.8596 -50.7735 6.09845 -14.1278 -26.3512 -108.078 -269.345 -232.886 PRESSAVG: 624950 17.1527 -4.54297 70.4751 -4.54297 42.7207 -103.61 70.4751 -103.61 26.1998 GPRESSAVG: 624950 25.0542 -4.3287 59.4328 -6.46556 37.5596 -101.352 91.9445 -108.454 18.601 ENERGY: 624950 2943.8992 12416.8384 6563.6793 263.6206 -120977.6257 1415.0504 0.0000 0.0000 31827.7786 -65546.7591 309.9341 -65328.7099 -65309.6877 309.9450 -76.5223 -36.4124 458575.3686 28.6911 27.0716 WRITING COORDINATES TO DCD FILE AT STEP 625000 WRITING COORDINATES TO RESTART FILE AT STEP 625000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 625000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 625000 319.417 -34.036 89.6965 -34.036 60.6658 -363.631 89.6965 -363.631 316.241 GPRESSURE: 625000 215.741 92.6948 93.9646 7.2119 116.98 -238.296 41.0075 -366.23 458.704 PRESSAVG: 625000 56.0588 -41.0719 90.9459 -41.0719 -50.0091 -120.178 90.9459 -120.178 69.8674 GPRESSAVG: 625000 48.0145 -46.3679 101.743 -41.9991 -43.3634 -109.245 82.7125 -127.339 71.7599 TIMING: 625000 CPU: 3470.37, 0.0281147/step Wall: 3470.37, 0.0281147/step, 0.991825 hours remaining, 81666 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: 625000 2902.7572 12460.7239 6579.6711 247.3798 -121160.6603 1616.5206 0.0000 0.0000 31914.4966 -65439.1112 310.7786 -65218.3999 -65216.1781 309.5774 232.1076 263.8082 458045.8029 25.3057 25.4703 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 625000 PRESSURE: 625050 205.662 173.222 -25.5152 173.222 253.993 45.6721 -25.5152 45.6721 524.086 GPRESSURE: 625050 370.126 183.269 -23.9015 95.7488 177.094 0.82355 -149.142 -21.0894 545.803 PRESSAVG: 625050 -38.8143 90.5224 87.6993 90.5224 95.2085 -98.906 87.6993 -98.906 88.2446 GPRESSAVG: 625050 -34.0142 90.7277 80.5866 94.978 85.4728 -108.904 81.0026 -92.0163 94.582 ENERGY: 625050 2946.6013 12527.1051 6548.2852 241.5221 -121166.0799 1522.0713 0.0000 0.0000 31903.6013 -65476.8935 310.6725 -65255.2670 -65253.7207 310.3198 327.9136 364.3408 458430.2709 48.2130 48.6802 PRESSURE: 625100 -138.65 237.258 -46.6912 237.258 -432.917 122.596 -46.6912 122.596 -571.818 GPRESSURE: 625100 -145.639 339.749 31.4479 224.818 -346.61 49.0413 18.8211 201.823 -544.118 PRESSAVG: 625100 68.7498 127.247 26.8443 127.247 1.94265 -82.8633 26.8443 -82.8633 27.8375 GPRESSAVG: 625100 76.8802 136.381 34.0307 124.172 6.37655 -78.5493 23.0888 -89.5571 19.9403 ENERGY: 625100 2940.6562 12404.7971 6668.9886 257.1042 -121164.7792 1411.4494 0.0000 0.0000 32028.9939 -65452.7898 311.8935 -65232.7050 -65224.0477 310.1521 -381.1282 -345.4560 459126.5040 32.8433 34.3990 PRESSURE: 625150 -481.597 203.125 -272.25 203.125 446.048 -231.855 -272.25 -231.855 -177.531 GPRESSURE: 625150 -565.444 265.133 -162.112 262.417 480.552 -175.647 -271.831 -181.214 -59.0624 PRESSAVG: 625150 -46.4951 -0.783574 106.611 -0.783574 32.5224 10.0713 106.611 10.0713 -59.0902 GPRESSAVG: 625150 -54.2593 2.60112 100.927 3.71308 41.0154 10.7302 107.845 15.9068 -52.2807 ENERGY: 625150 2896.1123 12496.9307 6625.6339 265.6556 -121395.4487 1731.0876 0.0000 0.0000 31934.3039 -65445.7246 310.9715 -65221.1237 -65231.0461 310.7010 -71.0267 -47.9848 458939.6896 -24.3543 -21.8415 PRESSURE: 625200 -167.188 -27.7564 313.427 -27.7564 213.302 -1.14885 313.427 -1.14885 -275.774 GPRESSURE: 625200 23.1881 -75.6647 194.82 60.9262 101.764 -22.5905 321.584 65.5158 -252.222 PRESSAVG: 625200 -85.2791 128.912 -53.2692 128.912 -9.79459 -26.3963 -53.2692 -26.3963 7.67884 GPRESSAVG: 625200 -74.3106 124.317 -59.7503 125.103 -28.0616 -22.9266 -35.9701 -24.5181 9.66158 ENERGY: 625200 2913.2770 12538.3017 6533.1109 266.9738 -121013.5981 1460.3447 0.0000 0.0000 31948.1161 -65353.4739 311.1060 -65128.6077 -65138.9434 311.7337 -76.5532 -42.4235 459417.3396 -29.1316 -30.9035 PRESSURE: 625250 377.562 142.344 -95.4566 142.344 -139.743 339.413 -95.4566 339.413 -160.085 GPRESSURE: 625250 281.624 347.763 -125.88 116.282 -28.8112 266.755 -193.174 246.53 -120.965 PRESSAVG: 625250 165.614 3.24904 -24.4922 3.24904 -76.9744 -31.7654 -24.4922 -31.7654 -19.8643 GPRESSAVG: 625250 154.721 4.20192 -16.3177 3.70228 -61.568 -36.361 -37.9629 -39.1876 -30.7196 ENERGY: 625250 2925.7065 12528.2091 6641.5378 270.8194 -121224.0249 1523.9674 0.0000 0.0000 32022.7117 -65311.0729 311.8324 -65090.9622 -65078.7464 311.3288 25.9114 43.9495 458538.6143 22.9251 20.8111 PRESSURE: 625300 103.975 -116.935 30.238 -116.935 234.155 -24.2999 30.238 -24.2999 350.068 GPRESSURE: 625300 129.008 -202.039 -18.1817 -17.392 299.443 -94.6886 184.848 118.934 309.212 PRESSAVG: 625300 -77.567 -90.6735 -39.7051 -90.6735 20.1558 -86.6448 -39.7051 -86.6448 -56.5553 GPRESSAVG: 625300 -85.4675 -91.3397 -34.0917 -88.6636 16.6968 -91.233 -37.3202 -78.3737 -50.0913 ENERGY: 625300 2867.7076 12452.0986 6639.7215 259.6905 -121071.1407 1491.9272 0.0000 0.0000 32047.4281 -65312.5673 312.0731 -65090.6641 -65085.2704 311.7090 229.3993 245.8877 458105.5512 -37.9888 -39.6207 PRESSURE: 625350 -168.547 -209.582 -315.856 -209.582 -148.464 -314.199 -315.856 -314.199 -415.248 GPRESSURE: 625350 -73.0505 -84.7341 -458.019 -187.09 -241.143 -325.495 -334.971 -379.123 -385.573 PRESSAVG: 625350 37.7073 19.2902 -39.5022 19.2902 -73.5344 -84.9749 -39.5022 -84.9749 81.8892 GPRESSAVG: 625350 46.2561 19.2109 -45.433 11.5035 -81.2859 -85.254 -43.8612 -80.6917 77.6503 ENERGY: 625350 2857.3451 12460.9901 6605.3335 283.0705 -120774.3942 1194.5538 0.0000 0.0000 31978.6187 -65394.4826 311.4030 -65173.8211 -65163.9337 311.2970 -244.0864 -233.2558 458445.2891 15.3540 14.2068 PRESSURE: 625400 -267.681 182.667 153.814 182.667 -123.147 -195.935 153.814 -195.935 -773.233 GPRESSURE: 625400 -238.842 181.125 119.183 57.5085 -31.3709 -268.105 111.179 -106.183 -753.078 PRESSAVG: 625400 20.5005 -41.404 137.27 -41.404 -22.833 -89.589 137.27 -89.589 -11.5313 GPRESSAVG: 625400 21.2252 -37.4607 140.931 -35.2498 -23.4977 -84.2616 129.696 -88.3382 -8.51152 ENERGY: 625400 2897.1987 12506.0258 6671.3426 278.1363 -120714.0284 1235.9949 0.0000 0.0000 31727.0719 -65398.2583 308.9535 -65176.5107 -65173.6649 310.6794 -388.0205 -341.0969 458979.0185 -4.6213 -3.5946 PRESSURE: 625450 373.995 -77.8459 -146.726 -77.8459 -200.224 -44.0215 -146.726 -44.0215 89.2797 GPRESSURE: 625450 267.831 -222.693 -125.997 -60.0686 -74.1521 -58.9145 -96.1112 19.8082 171.322 PRESSAVG: 625450 63.7055 117.188 35.1798 117.188 -148.036 -44.5288 35.1798 -44.5288 34.7254 GPRESSAVG: 625450 65.5929 110.091 41.1911 113.696 -154.198 -50.7862 43.3675 -46.4868 34.2879 ENERGY: 625450 2891.7139 12476.0087 6624.9672 264.3742 -120973.6586 1548.1295 0.0000 0.0000 31811.4022 -65357.0628 309.7747 -65133.3916 -65140.2417 310.3758 87.6835 121.6669 459184.9985 -16.5350 -18.1058 PRESSURE: 625500 212.525 60.3043 -1.4509 60.3043 287.614 333.751 -1.4509 333.751 -133.501 GPRESSURE: 625500 166.756 -48.0976 73.5837 29.5794 324.34 137.431 121.874 249.635 -110.356 PRESSAVG: 625500 38.1771 -54.4217 22.078 -54.4217 30.5048 1.46828 22.078 1.46828 23.2087 GPRESSAVG: 625500 36.9657 -56.7089 6.78478 -41.8604 36.0715 -1.94077 19.4053 -7.77039 22.1584 TIMING: 625500 CPU: 3484.47, 0.0281831/step Wall: 3484.47, 0.0281831/step, 0.990325 hours remaining, 81546 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: 625500 2947.3515 12433.7686 6528.4641 256.5680 -121093.9933 1733.6181 0.0000 0.0000 31756.8408 -65437.3823 309.2434 -65212.4757 -65223.0890 309.6873 122.2127 126.9132 459029.6891 30.6302 31.7318 PRESSURE: 625550 -112.868 261.833 -139.531 261.833 -176.654 294.792 -139.531 294.792 551.325 GPRESSURE: 625550 -14.8978 348.17 -128.325 277.144 -173.331 356.468 38.681 249.101 491.607 PRESSAVG: 625550 -40.8687 101.252 -85.4219 101.252 96.6687 76.6724 -85.4219 76.6724 46.7803 GPRESSAVG: 625550 -43.0882 102.848 -89.8402 108.17 98.379 78.1566 -84.0256 75.8442 45.0153 ENERGY: 625550 2919.3811 12558.2181 6563.7665 251.8974 -120797.5935 1408.2444 0.0000 0.0000 31751.5684 -65344.5176 309.1920 -65123.7608 -65121.5786 310.0177 87.2678 101.1261 459897.5749 34.1934 33.4354 PRESSURE: 625600 -29.2793 -190.676 -174.565 -190.676 -13.0412 -134.576 -174.565 -134.576 -341.424 GPRESSURE: 625600 -40.0207 -105.315 -140.226 -82.9422 -77.2716 -99.6258 -110.821 -100.331 -239.332 PRESSAVG: 625600 31.6469 58.0952 -48.3865 58.0952 -119.973 27.6471 -48.3865 27.6471 10.7501 GPRESSAVG: 625600 33.3655 63.3485 -51.0901 63.5185 -118.302 35.0409 -47.6152 29.2177 9.74988 ENERGY: 625600 2930.2351 12418.8031 6507.6331 258.5570 -120564.4515 1202.6149 0.0000 0.0000 31997.1200 -65249.4884 311.5832 -65031.9270 -65020.2118 310.5472 -127.9149 -118.8747 459568.0038 -25.8588 -25.0623 PRESSURE: 625650 -143.662 36.2368 331.459 36.2368 -214.189 -84.1585 331.459 -84.1585 -102.67 GPRESSURE: 625650 -95.3793 -82.5651 247.999 31.8057 -117.867 -36.9011 323.918 -142.969 -85.5278 PRESSAVG: 625650 -3.47176 -9.26623 34.0328 -9.26623 8.06394 -41.0183 34.0328 -41.0183 107.417 GPRESSAVG: 625650 1.63076 -4.4843 38.4637 -12.2607 7.26316 -38.0239 22.0341 -41.0713 104.743 ENERGY: 625650 2914.0350 12482.4677 6585.6030 263.1028 -120849.0838 1442.0588 0.0000 0.0000 31918.3845 -65243.4320 310.8165 -65021.8608 -65022.7139 311.8983 -153.5072 -99.5913 459007.5975 37.3365 37.8789 PRESSURE: 625700 454.491 34.1057 83.5537 34.1057 105.415 -53.2025 83.5537 -53.2025 278.808 GPRESSURE: 625700 302.128 96.0133 111.256 100.482 238.764 -60.0938 54.0498 129.085 366.612 PRESSAVG: 625700 -28.8223 -80.3344 2.02508 -80.3344 -8.41974 -95.6922 2.02508 -95.6922 -12.2616 GPRESSAVG: 625700 -38.0213 -76.3095 8.25934 -80.7132 -2.02137 -100.406 12.0779 -86.5766 -17.91 ENERGY: 625700 2876.4151 12467.9283 6545.3604 246.9348 -121018.5525 1523.2121 0.0000 0.0000 32024.4443 -65334.2574 311.8492 -65110.1536 -65121.8135 311.0429 279.5712 302.5011 459524.5752 -16.5012 -19.3175 PRESSURE: 625750 -561.902 -197.715 300.936 -197.715 -150.931 -241.127 300.936 -241.127 -78.7846 GPRESSURE: 625750 -498.407 -171.238 128.507 -98.6127 -118.107 -150.835 221.395 -201.346 -97.3329 PRESSAVG: 625750 -8.59018 46.3445 67.1635 46.3445 25.8367 23.4097 67.1635 23.4097 30.3222 GPRESSAVG: 625750 -9.27379 52.1978 61.5974 42.4543 15.0617 27.2228 54.9121 19.4411 35.7627 ENERGY: 625750 2835.8154 12516.6771 6568.3546 259.3675 -120424.1623 1125.9970 0.0000 0.0000 31828.1656 -65289.7850 309.9379 -65072.8375 -65058.2853 310.8127 -263.8725 -237.9489 459450.6195 15.8562 13.8502 PRESSURE: 625800 373.779 247.321 -200.481 247.321 24.2307 152.19 -200.481 152.19 426.654 GPRESSURE: 625800 439.526 181.269 -187.161 118.255 -24.6221 140.246 -272.009 237.615 496.574 PRESSAVG: 625800 -65.4093 -46.331 70.3917 -46.331 -116.41 18.9069 70.3917 18.9069 -43.9093 GPRESSAVG: 625800 -58.4217 -47.3222 69.6318 -60.2938 -113.246 18.6126 61.3431 26.3535 -44.3637 ENERGY: 625800 2841.6624 12495.1005 6554.3684 268.6437 -120921.3994 1599.9655 0.0000 0.0000 31965.9538 -65195.7051 311.2797 -64976.2860 -64970.6719 311.0015 274.8878 303.8259 458242.2602 -75.2429 -72.0104 PRESSURE: 625850 -237.277 -55.0913 -414.723 -55.0913 -4.8555 -10.3428 -414.723 -10.3428 270.061 GPRESSURE: 625850 -175.739 -84.629 -445.228 -60.1008 -23.3418 90.9145 -289.66 120.323 321.384 PRESSAVG: 625850 -21.6152 -135.574 -106.685 -135.574 58.0718 80.876 -106.685 80.876 52.1741 GPRESSAVG: 625850 -19.7805 -133.326 -109.983 -121.581 57.0896 77.0931 -89.9002 68.8615 49.9438 ENERGY: 625850 2921.8358 12453.0170 6565.0188 250.9079 -120557.9681 1227.6562 0.0000 0.0000 31948.0733 -65191.4590 311.1056 -64968.6362 -64974.8854 311.7523 9.3093 40.7678 459344.2724 29.5435 29.0843 PRESSURE: 625900 -296.592 43.304 109.838 43.304 -414.377 -168.515 109.838 -168.515 237.185 GPRESSURE: 625900 -227.746 37.0583 28.8979 215.896 -342.399 -10.6889 30.0462 -107.882 167.788 PRESSAVG: 625900 -61.3792 60.9508 -2.87339 60.9508 -11.6506 49.3181 -2.87339 49.3181 10.015 GPRESSAVG: 625900 -70.8467 46.3351 2.09557 66.0889 -1.6072 51.5565 -22.9962 57.6313 11.3593 ENERGY: 625900 2917.9295 12480.9106 6516.7077 260.8631 -120831.2139 1309.5109 0.0000 0.0000 32038.6475 -65306.6446 311.9876 -65083.3786 -65088.8129 311.6714 -157.9277 -134.1190 458466.3534 -21.0049 -20.3649 PRESSURE: 625950 -10.9303 -68.4103 -156.95 -68.4103 -322.638 242.651 -156.95 242.651 -481.188 GPRESSURE: 625950 -6.95827 -8.89139 -190.05 -18.9777 -225.081 225.208 -298.277 206.77 -536.876 PRESSAVG: 625950 49.4993 36.2773 45.8068 36.2773 76.0689 12.7511 45.8068 12.7511 3.55114 GPRESSAVG: 625950 52.163 42.4135 49.6071 33.9443 69.8555 0.0887399 63.2313 10.5529 3.37424 ENERGY: 625950 2910.6886 12382.6143 6551.2933 252.6533 -120523.9413 1238.6443 0.0000 0.0000 31990.7562 -65197.2913 311.5212 -64975.4835 -64978.1407 312.5738 -271.5855 -256.3051 458357.5848 43.0398 41.7976 PRESSURE: 626000 -106.923 28.7297 171.193 28.7297 -212.299 -212.07 171.193 -212.07 -107.146 GPRESSURE: 626000 17.0949 -51.2727 23.8006 -63.0722 -259.153 -256.564 100.945 -263.02 -104.97 PRESSAVG: 626000 24.3621 -31.1869 25.5471 -31.1869 29.2756 25.7715 25.5471 25.7715 15.987 GPRESSAVG: 626000 33.1803 -36.9975 16.839 -29.4498 32.1878 27.6611 10.7806 24.0015 5.59358 TIMING: 626000 CPU: 3498.6, 0.0282619/step Wall: 3498.6, 0.0282619/step, 0.989165 hours remaining, 81597 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: 626000 2937.6122 12571.2675 6489.4626 266.1097 -120910.6085 1330.6392 0.0000 0.0000 32091.9792 -65223.5381 312.5069 -65003.4596 -64997.5730 311.3365 -142.1228 -115.6762 459107.8606 23.2082 23.6539 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 626000 WRITING COORDINATES TO DCD FILE AT STEP 626000 WRITING COORDINATES TO RESTART FILE AT STEP 626000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 626000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 626050 376.94 310.624 -26.0532 310.624 -50.1881 -51.3221 -26.0532 -51.3221 -15.343 GPRESSURE: 626050 348.993 330.815 -129.79 272.299 -57.9373 -70.3755 80.5871 -197.758 46.7064 PRESSAVG: 626050 -96.2768 -41.2637 20.1319 -41.2637 -49.3832 -41.3347 20.1319 -41.3347 -69.0676 GPRESSAVG: 626050 -99.5894 -37.0638 30.4492 -35.7261 -56.2487 -30.9055 30.7286 -52.376 -59.0811 ENERGY: 626050 2896.7682 12597.7784 6522.4181 252.9587 -121028.3065 1457.3497 0.0000 0.0000 31942.5171 -65358.5162 311.0515 -65138.9881 -65126.7812 311.3325 103.8030 112.5872 458547.4745 -71.5758 -71.6397 PRESSURE: 626100 -87.1706 -108.588 -99.7363 -108.588 -29.7031 -116.679 -99.7363 -116.679 787.451 GPRESSURE: 626100 76.313 -256.755 -68.2466 -95.4988 0.288797 -79.0647 -69.4762 -122.525 691.823 PRESSAVG: 626100 4.96443 48.0162 -41.2487 48.0162 2.25287 22.946 -41.2487 22.946 -1.38337 GPRESSAVG: 626100 0.111813 41.1521 -36.6353 39.2784 11.825 20.6935 -45.3508 37.1257 -7.14124 ENERGY: 626100 2850.3201 12472.9413 6526.1591 260.7972 -121267.1303 1721.0478 0.0000 0.0000 32050.5614 -65385.3033 312.1036 -65163.3159 -65161.3882 310.9763 223.5258 256.1415 458362.7016 1.9446 1.5985 PRESSURE: 626150 -187.879 -413.555 30.5111 -413.555 88.955 -101.553 30.5111 -101.553 42.768 GPRESSURE: 626150 -127.942 -403.628 -95.7134 -363.972 52.4561 -180.455 16.072 -116.521 73.0662 PRESSAVG: 626150 22.0453 -114.84 -82.6196 -114.84 43.1853 25.1891 -82.6196 25.1891 7.35951 GPRESSAVG: 626150 28.341 -107.752 -89.9458 -109.141 38.8251 16.591 -78.9688 8.18722 6.97813 ENERGY: 626150 2855.1218 12365.8149 6538.0251 256.0276 -120987.8218 1528.8337 0.0000 0.0000 32055.4753 -65388.5234 312.1514 -65165.4769 -65166.4464 310.8938 -18.7188 -0.8067 458622.6068 24.1967 24.7148 PRESSURE: 626200 420.068 428.715 29.7886 428.715 568.553 -125.736 29.7886 -125.736 -46.1862 GPRESSURE: 626200 412.735 476.114 101.582 287.876 648.45 -167.111 196.913 39.1458 -82.0415 PRESSAVG: 626200 18.5113 -22.1274 38.2753 -22.1274 13.5887 -19.1176 38.2753 -19.1176 43.06 GPRESSAVG: 626200 14.8851 -14.9987 45.5742 -19.6603 17.6897 -19.5067 37.7069 -12.0739 45.7698 ENERGY: 626200 2845.1964 12603.6455 6548.4523 273.6587 -121315.8141 1680.3569 0.0000 0.0000 32057.3873 -65307.1169 312.1700 -65085.2211 -65078.2169 311.2847 314.1449 326.3811 458396.2314 25.0533 26.1148 PRESSURE: 626250 -56.8902 265.053 29.2946 265.053 -31.7735 -216.153 29.2946 -216.153 -152.288 GPRESSURE: 626250 -94.9525 236.929 -57.4379 318.743 -17.0849 -258.769 -102.385 -208.7 -2.11662 PRESSAVG: 626250 -20.396 -55.6103 -130.847 -55.6103 -52.3896 -91.7149 -130.847 -91.7149 -7.43738 GPRESSAVG: 626250 -22.9561 -63.4056 -133.637 -56.0493 -51.041 -78.1611 -147.986 -105.962 -2.46543 ENERGY: 626250 2931.4142 12603.3869 6529.6180 249.0139 -120706.8470 1273.8799 0.0000 0.0000 31888.0132 -65231.5207 310.5207 -65008.7680 -65004.7789 312.3541 -80.3172 -38.0514 459565.8391 -26.7410 -25.4875 PRESSURE: 626300 174.741 -287.48 220.306 -287.48 307.949 190.655 220.306 190.655 81.0759 GPRESSURE: 626300 139.183 -174.059 258.337 -263.871 253.159 183.836 162.788 220.35 217.959 PRESSAVG: 626300 41.4834 67.0452 -29.785 67.0452 -33.4358 -165.944 -29.785 -165.944 25.188 GPRESSAVG: 626300 43.1682 69.8804 -25.416 57.4043 -33.0467 -179.037 -14.6163 -151.295 23.4346 ENERGY: 626300 2840.6694 12532.8339 6544.1420 273.6550 -120987.2034 1657.8181 0.0000 0.0000 31854.4300 -65283.6550 310.1937 -65058.6365 -65066.3024 310.1808 187.9220 203.4337 459971.7651 11.0785 11.1854 PRESSURE: 626350 -307.421 -115.933 42.0131 -115.933 -552.834 64.8082 42.0131 64.8082 -229.129 GPRESSURE: 626350 -288.21 -186.101 -69.2759 45.7886 -448.575 33.4957 224.357 58.0707 -248.99 PRESSAVG: 626350 16.1971 -147.133 66.8546 -147.133 -58.5261 21.9348 66.8546 21.9348 117.437 GPRESSAVG: 626350 14.1687 -140.268 64.3804 -147.643 -59.7412 35.7408 70.5219 17.3166 114.967 ENERGY: 626350 2885.0023 12559.4185 6519.1557 257.6071 -120736.4915 1340.0991 0.0000 0.0000 31932.0831 -65243.1258 310.9498 -65023.3326 -65011.9069 310.1549 -363.1279 -328.5917 460632.2861 25.0361 23.1315 LDB: TIME 3516.1 LOAD: AVG 2.56824 MAX 2.68708 PROXIES: TOTAL 426 MAXPE 7 MAXPATCH 8 None 0.655231 LDB: TIME 3516.1 LOAD: AVG 2.56824 MAX 2.61956 PROXIES: TOTAL 446 MAXPE 9 MAXPATCH 9 Refine 0.655231 PRESSURE: 626400 -218.88 102.268 -90.6803 102.268 379.419 -181.158 -90.6803 -181.158 -295.036 GPRESSURE: 626400 -124.824 39.7919 14.389 -199.271 307.259 -147.028 9.82828 -196.338 -176.216 PRESSAVG: 626400 28.7376 -7.39183 -33.0541 -7.39183 -18.4803 -25.756 -33.0541 -25.756 -122.588 GPRESSAVG: 626400 28.1173 1.80594 -34.3749 2.26507 -22.0457 -30.5651 -33.9515 -30.7187 -117.054 ENERGY: 626400 2887.4418 12598.8165 6544.7511 258.3008 -121028.1157 1578.9804 0.0000 0.0000 31856.2671 -65303.5579 310.2116 -65085.4333 -65066.5132 310.6237 -44.8323 2.0731 459531.6221 -37.4435 -36.9943 PRESSURE: 626450 10.8903 -144.724 -142.475 -144.724 -304.747 223.203 -142.475 223.203 126.581 GPRESSURE: 626450 94.2866 2.38632 -32.531 -139.667 -244.064 237.257 -109.805 355.72 39.7178 PRESSAVG: 626450 -56.2783 -60.2667 -69.5744 -60.2667 48.5827 -143.804 -69.5744 -143.804 12.1082 GPRESSAVG: 626450 -56.7357 -63.064 -73.0133 -69.6174 44.1253 -143.657 -71.7718 -133.642 14.1598 ENERGY: 626450 2899.2284 12602.6971 6549.3705 256.7609 -121044.3389 1403.9169 0.0000 0.0000 31884.2817 -65448.0833 310.4844 -65226.3760 -65220.9698 310.3930 -55.7585 -36.6865 459166.4709 1.4709 0.5165 PRESSURE: 626500 38.2949 -219.068 -169.828 -219.068 310.446 99.4685 -169.828 99.4685 -493.547 GPRESSURE: 626500 24.6826 -135.772 -32.6171 -206.073 328.043 -77.1139 -173.998 219.14 -436.202 PRESSAVG: 626500 53.1522 171.954 -142.841 171.954 -18.7555 9.02168 -142.841 9.02168 -47.8457 GPRESSAVG: 626500 55.2125 182.745 -140.499 183.883 -10.1788 10.2047 -138.014 2.1329 -52.9824 TIMING: 626500 CPU: 3512.76, 0.028322/step Wall: 3512.76, 0.028322/step, 0.987335 hours remaining, 81538 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: 626500 2845.2343 12523.8703 6487.6073 262.0798 -120855.3502 1398.1593 0.0000 0.0000 31929.8376 -65408.5616 310.9280 -65188.6569 -65178.3186 310.7449 -48.2685 -27.8256 459570.4811 -4.4830 -2.6496 PRESSURE: 626550 57.5255 -464.636 -2.74478 -464.636 -358.425 187.159 -2.74478 187.159 -449.663 GPRESSURE: 626550 -4.27039 -378.58 20.8148 -439.779 -270.241 91.6067 -141.809 257.977 -382.239 PRESSAVG: 626550 28.3327 -71.9498 -10.213 -71.9498 6.38818 84.042 -10.213 84.042 -29.1075 GPRESSAVG: 626550 18.2027 -56.7572 -1.12597 -80.7176 2.70873 81.0804 -27.7076 89.7181 -18.4969 ENERGY: 626550 2944.0950 12431.1268 6462.5986 271.2019 -120818.0806 1364.1425 0.0000 0.0000 31938.1726 -65406.7432 311.0091 -65186.3151 -65175.9077 309.9742 -250.1874 -218.9169 459806.3698 1.8711 0.8048 PRESSURE: 626600 204.247 -83.7447 -140.224 -83.7447 71.2338 -157.785 -140.224 -157.785 223.112 GPRESSURE: 626600 240.614 -13.0915 -46.7352 -80.8417 186.741 -44.1049 -40.8801 2.75332 139.887 PRESSAVG: 626600 -1.0291 -117.545 -120.603 -117.545 13.3194 61.9841 -120.603 61.9841 -54.6503 GPRESSAVG: 626600 11.3255 -140.961 -125.422 -108.609 22.442 61.633 -106.391 57.9626 -71.5959 ENERGY: 626600 2829.9445 12507.2149 6526.5270 271.9356 -120957.3054 1609.5845 0.0000 0.0000 31816.7411 -65395.3577 309.8267 -65171.3724 -65176.5133 309.8028 166.1973 189.0807 459093.7955 -14.1200 -12.6095 PRESSURE: 626650 -256.82 188.621 69.4561 188.621 -172.309 93.7445 69.4561 93.7445 70.3893 GPRESSURE: 626650 -268.377 280.144 11.2108 68.4589 -173.713 45.8065 -6.3811 27.9294 112.637 PRESSAVG: 626650 10.5999 -49.5916 5.39549 -49.5916 21.4805 2.4699 5.39549 2.4699 6.39292 GPRESSAVG: 626650 6.38541 -46.5138 4.00868 -54.3813 14.1803 18.5309 -0.682614 -10.8165 18.4447 ENERGY: 626650 2920.5860 12449.1658 6516.2646 244.1971 -120984.6051 1458.1904 0.0000 0.0000 31912.2189 -65483.9823 310.7564 -65260.6852 -65263.0402 310.0489 -119.5798 -109.8174 459994.2581 12.8244 13.0035 PRESSURE: 626700 259.231 -427.971 -114.274 -427.971 -69.4402 25.0879 -114.274 25.0879 -32.5789 GPRESSURE: 626700 113.59 -326.522 -36.7229 -312.741 59.9376 -7.02175 -163.666 140.693 87.0335 PRESSAVG: 626700 133.486 4.42617 7.27941 4.42617 -136.527 -103.124 7.27941 -103.124 -65.1493 GPRESSAVG: 626700 127.711 6.3473 18.4267 16.912 -129.626 -124.27 9.60791 -91.8711 -62.2387 ENERGY: 626700 2829.1543 12590.5769 6530.2828 255.0047 -121157.4711 1545.0825 0.0000 0.0000 31942.8355 -65464.5344 311.0546 -65244.6900 -65236.8136 310.1313 52.4041 86.8537 458877.8420 -22.7301 -21.3847 PRESSURE: 626750 84.1324 -101.982 -73.6292 -101.982 36.551 -86.2133 -73.6292 -86.2133 -286.742 GPRESSURE: 626750 188.044 0.756293 -73.5596 -96.1839 -10.7502 -9.43883 -89.5515 -151.736 -270.909 PRESSAVG: 626750 3.64137 -98.9273 -14.8753 -98.9273 106.894 39.3379 -14.8753 39.3379 -58.3404 GPRESSAVG: 626750 9.51664 -96.698 -30.2743 -106.097 101.578 46.4676 -7.29513 38.2365 -58.7825 ENERGY: 626750 2828.4681 12349.0217 6567.6982 272.4568 -120882.9762 1383.2967 0.0000 0.0000 31942.1341 -65539.9006 311.0477 -65318.5396 -65317.1441 310.3846 -55.3527 -31.2051 458291.0716 17.3983 17.4374 PRESSURE: 626800 -343.923 -55.5792 104.71 -55.5792 -303.744 -186.496 104.71 -186.496 191.266 GPRESSURE: 626800 -407.764 -29.7202 169.363 -67.7842 -148.977 -302.108 121.766 -145.644 159.937 PRESSAVG: 626800 -41.3052 -71.5722 -8.30008 -71.5722 -46.6615 -52.8251 -8.30008 -52.8251 -37.5699 GPRESSAVG: 626800 -51.3316 -77.4903 9.62789 -70.4214 -43.3536 -49.215 -15.4342 -55.2912 -31.7292 ENERGY: 626800 2897.4508 12526.3251 6559.8235 242.8332 -121108.1682 1367.1792 0.0000 0.0000 31930.6067 -65583.9498 310.9355 -65360.3520 -65367.9791 309.3035 -152.1336 -132.2678 458650.4782 -41.8455 -42.1381 PRESSURE: 626850 -188.597 -99.3726 -4.01473 -99.3726 -108.874 2.06638 -4.01473 2.06638 -69.1136 GPRESSURE: 626850 -215.62 -57.1237 83.9425 -89.5921 -122.175 -66.1483 -142.276 34.6955 19.6157 PRESSAVG: 626850 -55.5849 7.51634 -12.4388 7.51634 -26.09 -0.846092 -12.4388 -0.846092 16.0657 GPRESSAVG: 626850 -52.5201 16.4093 -23.239 8.49516 -29.0161 3.71109 -18.9005 -8.68656 10.613 ENERGY: 626850 2872.5289 12449.3871 6566.6969 253.3751 -120968.2230 1484.3929 0.0000 0.0000 31743.4549 -65598.3872 309.1130 -65373.0762 -65388.0575 309.5956 -122.1948 -106.0599 459031.9952 -21.8698 -23.6411 PRESSURE: 626900 -333.482 75.1572 -107.615 75.1572 -124.958 0.0845065 -107.615 0.0845065 -223.775 GPRESSURE: 626900 -220.089 -2.56518 -104.696 18.1858 -78.1 -19.8959 -87.7535 104.387 -290.303 PRESSAVG: 626900 76.3477 -42.6895 15.3125 -42.6895 -5.95446 43.7991 15.3125 43.7991 0.497392 GPRESSAVG: 626900 71.7637 -37.6508 18.1355 -38.4244 -4.15707 39.1191 18.4925 45.3882 0.904192 ENERGY: 626900 2875.2797 12527.9329 6596.4639 260.2835 -121158.1995 1568.2478 0.0000 0.0000 31727.3775 -65602.6142 308.9565 -65382.6407 -65374.2879 309.2851 -227.4051 -196.1641 459046.0692 23.6302 22.8369 PRESSURE: 626950 40.732 262.435 111.906 262.435 260.606 410.292 111.906 410.292 112.705 GPRESSURE: 626950 -62.208 212.992 -19.9663 149.172 421.738 298.56 108.744 579.763 158.318 PRESSAVG: 626950 -28.6459 -5.92682 5.47322 -5.92682 34.0481 92.7483 5.47322 92.7483 -19.8884 GPRESSAVG: 626950 -21.2507 -4.06638 9.77429 -16.1462 37.4528 97.7627 3.21125 97.0734 -21.893 ENERGY: 626950 2890.4585 12417.8878 6619.6782 256.2003 -121032.5438 1515.9252 0.0000 0.0000 31683.7598 -65648.6339 308.5317 -65425.1485 -65431.7822 308.5853 138.0145 172.6158 458593.6590 -4.8288 -1.8970 WRITING COORDINATES TO DCD FILE AT STEP 627000 WRITING COORDINATES TO RESTART FILE AT STEP 627000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 627000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 627000 -474.048 51.2571 -28.8262 51.2571 -88.2271 -306.014 -28.8262 -306.014 309.143 GPRESSURE: 627000 -486.917 126.307 12.9052 -188.862 -62.1713 -228.634 1.18471 -225.476 327.652 PRESSAVG: 627000 4.85061 -52.6823 151.566 -52.6823 -36.3392 -74.9675 151.566 -74.9675 73.1349 GPRESSAVG: 627000 6.02688 -55.2643 152.966 -41.1288 -36.7225 -73.8017 150.415 -71.7914 76.6133 TIMING: 627000 CPU: 3527.04, 0.0285727/step Wall: 3527.04, 0.0285727/step, 0.992107 hours remaining, 81572 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: 627000 2878.1489 12360.0118 6574.2418 275.4861 -120928.5563 1355.7883 0.0000 0.0000 31803.8669 -65681.0125 309.7013 -65457.9014 -65462.9220 308.9408 -84.3775 -73.8121 458753.8260 13.8821 15.3059 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 627000 PRESSURE: 627050 187.349 19.7772 195.252 19.7772 88.7957 -10.8097 195.252 -10.8097 -65.6038 GPRESSURE: 627050 156.831 126.597 203.904 -43.3387 216.402 -87.2095 183.596 38.7992 -4.00881 PRESSAVG: 627050 15.2526 68.4518 -17.5647 68.4518 -83.8428 12.839 -17.5647 12.839 -47.0045 GPRESSAVG: 627050 7.8789 72.914 -24.5685 72.2393 -77.0914 9.4896 -16.5189 3.86797 -41.6352 ENERGY: 627050 2879.2762 12408.3462 6473.8216 285.8264 -120761.4356 1361.8638 0.0000 0.0000 31741.6801 -65610.6214 309.0957 -65387.8951 -65394.7340 308.8215 70.1804 123.0746 459198.6605 -38.5316 -36.9493 PRESSURE: 627100 617.284 -10.6318 -58.3517 -10.6318 100.284 313.714 -58.3517 313.714 9.07193 GPRESSURE: 627100 600.558 44.1539 -99.7824 -55.3175 216.995 294.11 -48.1694 122.571 -25.4539 PRESSAVG: 627100 -51.9507 -56.2193 28.4824 -56.2193 29.8996 0.677272 28.4824 0.677272 -70.322 GPRESSAVG: 627100 -44.6696 -47.8528 31.1152 -50.0638 28.1748 2.39159 39.0078 13.1414 -76.6928 ENERGY: 627100 2870.3701 12576.2382 6581.9318 268.9397 -121006.2138 1589.9806 0.0000 0.0000 31628.7531 -65490.0003 307.9961 -65272.2314 -65261.0029 309.5269 242.2135 264.0332 458513.4214 -30.7910 -31.0625 PRESSURE: 627150 -356.489 -182.107 -197.982 -182.107 -294.067 -198.59 -197.982 -198.59 401.706 GPRESSURE: 627150 -276.797 -206.847 -164.212 -75.7721 -365.611 -223.193 -233.502 -137.758 422.448 PRESSAVG: 627150 -8.28835 -19.4554 -0.761716 -19.4554 -28.9337 95.2701 -0.761716 95.2701 55.2062 GPRESSAVG: 627150 -3.34234 -24.6753 8.43288 -17.8183 -38.4466 90.01 -8.3014 92.5583 52.5944 ENERGY: 627150 2926.2890 12376.3048 6531.6182 251.0551 -120804.3406 1278.0380 0.0000 0.0000 31936.4567 -65504.5788 310.9924 -65280.5013 -65292.7538 309.5442 -82.9501 -73.3199 458881.8061 5.9947 3.6018 PRESSURE: 627200 -213.512 155.651 -183.229 155.651 -480.743 62.9867 -183.229 62.9867 520.648 GPRESSURE: 627200 -324.602 112.093 -158.425 78.4745 -289.258 40.5176 -100.837 79.8075 540.05 PRESSAVG: 627200 -56.3661 -41.9488 -43.2056 -41.9488 10.9983 91.3061 -43.2056 91.3061 183.709 GPRESSAVG: 627200 -65.1773 -52.1992 -47.3355 -34.5532 18.9095 95.61 -44.3886 82.3931 185.263 ENERGY: 627200 2893.9557 12480.8491 6513.3367 239.0494 -120614.1076 1416.9063 0.0000 0.0000 31706.4012 -65363.6091 308.7522 -65139.9621 -65149.6777 309.3881 -57.8692 -24.6034 459322.1932 46.1137 46.3317 PRESSURE: 627250 -183.617 -79.9101 -79.1465 -79.9101 -287.165 -244.019 -79.1465 -244.019 -326.318 GPRESSURE: 627250 -143.053 79.9382 -120.236 -79.148 -340.533 -371.785 -116.659 -201.027 -229.75 PRESSAVG: 627250 -14.5578 12.9722 -42.1465 12.9722 -71.3365 -19.1313 -42.1465 -19.1313 4.61543 GPRESSAVG: 627250 -17.5881 24.2908 -42.366 0.368461 -68.6822 -30.2347 -42.401 -6.04168 4.50008 ENERGY: 627250 2840.3661 12345.4596 6574.9994 243.2797 -120686.2446 1465.3991 0.0000 0.0000 31805.2274 -65411.5133 309.7145 -65187.8107 -65196.7515 309.3263 -265.7000 -237.7787 459655.2596 -27.0929 -27.2567 PRESSURE: 627300 -185.889 130.418 -90.3918 130.418 101.947 -193.611 -90.3918 -193.611 -436.611 GPRESSURE: 627300 -75.8553 167.604 -83.0316 17.0938 119.721 15.8503 -128.156 -0.498193 -439.806 PRESSAVG: 627300 -13.803 78.02 -113.58 78.02 53.9023 27.5805 -113.58 27.5805 68.3168 GPRESSAVG: 627300 -7.32895 68.8428 -106.847 83.6394 47.5226 37.7591 -122.331 20.7452 73.545 ENERGY: 627300 2900.3740 12363.6352 6565.8803 245.1126 -120682.1011 1330.8434 0.0000 0.0000 31874.4623 -65401.7933 310.3887 -65185.8073 -65167.3893 310.1966 -173.5178 -131.9798 459139.2395 36.1387 37.9129 PRESSURE: 627350 779.482 -21.5507 -37.6416 -21.5507 -579.971 219.786 -37.6416 219.786 -309.436 GPRESSURE: 627350 537.891 -12.7735 88.3884 54.1533 -364.243 189.921 -21.4203 248.527 -188.074 PRESSAVG: 627350 41.9124 -151.679 -60.3493 -151.679 36.3147 143.373 -60.3493 143.373 63.6509 GPRESSAVG: 627350 36.7906 -157.926 -63.5223 -147.498 42.1238 143.06 -50.6832 155.857 63.3376 ENERGY: 627350 2895.5811 12424.0023 6522.8119 255.5527 -120687.2477 1444.3074 0.0000 0.0000 31813.5648 -65331.4274 309.7957 -65108.8131 -65116.7520 310.0905 -36.6416 -4.8086 459636.8368 47.2927 47.4174 PRESSURE: 627400 159.154 27.7635 -28.1178 27.7635 370.257 241.613 -28.1178 241.613 165.157 GPRESSURE: 627400 216.97 132.115 23.5163 -13.4861 451.124 230.573 -13.7674 147.26 93.3615 PRESSAVG: 627400 68.264 -66.6806 -100.121 -66.6806 43.1968 36.4702 -100.121 36.4702 -67.9305 GPRESSAVG: 627400 69.7524 -64.5817 -99.8555 -63.7758 51.0218 32.1876 -109.932 23.202 -67.7051 ENERGY: 627400 2810.9670 12455.8336 6538.1207 244.0960 -121058.8171 1674.8870 0.0000 0.0000 31889.2133 -65445.6995 310.5324 -65228.6659 -65212.8849 310.7637 231.5227 253.8186 458449.3902 14.5101 17.6897 PRESSURE: 627450 -218.741 -138.36 8.13649 -138.36 -532.771 -153.704 8.13649 -153.704 89.5213 GPRESSURE: 627450 -45.1572 -351.285 88.2658 -69.3807 -497.118 -164.846 64.5088 -41.2634 -48.0303 PRESSAVG: 627450 34.4837 8.34652 -10.4174 8.34652 -1.17214 -34.4927 -10.4174 -34.4927 -23.6231 GPRESSAVG: 627450 37.6349 7.49955 -22.5145 -4.12567 0.377903 -27.9591 -1.17448 -26.6351 -21.5928 ENERGY: 627450 2910.0412 12365.8882 6570.1914 250.4216 -120643.9627 1261.2744 0.0000 0.0000 31826.7073 -65459.4387 309.9237 -65244.5570 -65226.1847 309.5545 -220.6638 -196.7686 458656.4536 3.2295 5.4733 PRESSURE: 627500 -103.801 -315.475 -230.613 -315.475 -111.961 398.236 -230.613 398.236 -164.143 GPRESSURE: 627500 -82.9723 -269.827 -258.712 -272.463 -92.841 287.315 -108.045 187.008 -143.184 PRESSAVG: 627500 -10.4664 -110.034 -54.1668 -110.034 -33.6379 -23.1462 -54.1668 -23.1462 -115.07 GPRESSAVG: 627500 -14.9784 -110.831 -42.4594 -104.511 -35.8255 -28.5308 -52.9993 -36.6096 -110.447 TIMING: 627500 CPU: 3541.2, 0.0283071/step Wall: 3541.2, 0.0283071/step, 0.978954 hours remaining, 81539 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: 627500 2886.5383 12421.0799 6582.5331 262.6901 -120771.2690 1451.4780 0.0000 0.0000 31931.1948 -65235.7547 310.9412 -65012.0141 -65028.7368 310.4682 -126.6352 -106.3324 458763.1448 -53.0582 -53.7502 PRESSURE: 627550 57.2021 -106.868 176.668 -106.868 -17.0379 58.7185 176.668 58.7185 64.6102 GPRESSURE: 627550 95.0279 148.47 289.874 -335.568 -21.245 -13.2663 -40.8915 103.291 67.4418 PRESSAVG: 627550 -86.1497 -72.0679 104.838 -72.0679 35.9682 77.3383 104.838 77.3383 -4.06494 GPRESSAVG: 627550 -94.732 -74.2507 101.614 -80.4156 48.9319 73.747 97.2514 79.4696 -8.65439 ENERGY: 627550 2882.4546 12357.1658 6617.9268 266.7233 -120463.8416 1194.9857 0.0000 0.0000 31957.6562 -65186.9292 311.1989 -64965.1428 -64970.2466 311.2568 34.9248 47.0749 459249.9926 -18.0822 -18.1515 PRESSURE: 627600 -54.9279 -270.832 155.19 -270.832 -771.287 16.2208 155.19 16.2208 -121.892 GPRESSURE: 627600 68.1771 -280.644 104.376 -175.06 -745.901 73.5568 295.814 91.8856 -189.338 PRESSAVG: 627600 37.9292 -90.4367 4.97885 -90.4367 -17.2529 228.697 4.97885 228.697 -41.2751 GPRESSAVG: 627600 50.2991 -83.551 5.57444 -82.2969 -25.2196 233.483 11.4512 227.653 -45.3053 ENERGY: 627600 2900.1587 12369.0063 6579.1187 258.7038 -120662.2445 1338.7033 0.0000 0.0000 31924.2180 -65292.3357 310.8733 -65068.6042 -65080.9905 309.6775 -316.0355 -289.0203 458548.3114 -6.8662 -6.7420 PRESSURE: 627650 144.99 110.133 -230.485 110.133 -53.9738 -63.4363 -230.485 -63.4363 -67.7914 GPRESSURE: 627650 165.984 111.894 -203.127 73.9193 -9.75925 -143.933 -222.718 -175.289 -17.5925 PRESSAVG: 627650 97.5913 -8.9462 56.6934 -8.9462 55.3303 -39.5671 56.6934 -39.5671 -109.814 GPRESSAVG: 627650 90.609 1.02508 52.6358 -16.996 47.8536 -49.6934 49.1625 -21.4589 -97.2407 ENERGY: 627650 2820.2533 12453.2894 6525.6933 253.5177 -120514.2544 1289.3314 0.0000 0.0000 31750.5616 -65421.6078 309.1822 -65198.9414 -65207.5789 309.9356 7.7418 46.2108 458429.5054 14.3693 13.7406 PRESSURE: 627700 -182.657 29.9243 -112.796 29.9243 -165.72 -114.256 -112.796 -114.256 -393.464 GPRESSURE: 627700 -196.377 2.72994 -133.097 38.968 -182.721 -290.318 -111.452 -39.4096 -374.293 PRESSAVG: 627700 32.8322 -29.2489 -56.1122 -29.2489 -104.712 70.258 -56.1122 70.258 16.6138 GPRESSAVG: 627700 34.4566 -29.5614 -46.6012 -31.9678 -101.707 69.0555 -55.4896 49.5447 12.3022 ENERGY: 627700 2835.9391 12470.7235 6527.2233 250.7992 -120593.2278 1246.7547 0.0000 0.0000 31872.4353 -65389.3528 310.3690 -65173.0227 -65158.6868 310.3684 -247.2805 -251.1303 459414.2745 -18.4220 -18.3160 PRESSURE: 627750 135.411 -101.744 240.413 -101.744 -321.646 109.308 240.413 109.308 -30.7657 GPRESSURE: 627750 45.9773 -157.534 199.426 -85.3753 -173.369 173.335 264.108 170.506 -26.8063 PRESSAVG: 627750 -6.43994 -81.2554 -27.5921 -81.2554 -108.424 42.3185 -27.5921 42.3185 10.652 GPRESSAVG: 627750 -3.71714 -90.2006 -48.8731 -73.0107 -110.005 46.8276 -15.8089 47.6856 8.7766 ENERGY: 627750 2802.8742 12512.8405 6599.4424 268.2939 -120530.9137 1342.9430 0.0000 0.0000 31503.8951 -65500.6247 306.7802 -65285.2237 -65268.4454 309.3197 -72.3337 -51.3993 458907.7193 -34.7375 -34.9820 PRESSURE: 627800 510.885 202.667 235.635 202.667 322.206 290.128 235.635 290.128 708.506 GPRESSURE: 627800 561.528 257.036 113.94 220.753 413.995 159.245 233.149 74.4722 650.73 PRESSAVG: 627800 99.8155 48.1024 -23.697 48.1024 30.3159 91.0579 -23.697 91.0579 4.635 GPRESSAVG: 627800 101.224 52.953 -20.1558 49.485 27.3061 83.6371 -23.9485 90.7219 0.365929 ENERGY: 627800 2839.6857 12295.0986 6535.4391 282.8811 -120949.5726 1679.7138 0.0000 0.0000 31798.8931 -65517.8612 309.6529 -65295.6126 -65306.1432 308.8735 513.8659 542.0844 457308.1711 44.9221 42.9653 PRESSURE: 627850 -202.416 74.6024 -80.7306 74.6024 -106.487 -189.591 -80.7306 -189.591 -406.244 GPRESSURE: 627850 -170.712 115.337 -12.9959 46.8582 -121.364 -203.578 -29.9434 -180.817 -389.762 PRESSAVG: 627850 -11.8464 -58.458 -55.1568 -58.458 -2.60227 8.36823 -55.1568 8.36823 -113.884 GPRESSAVG: 627850 -10.5663 -60.1407 -57.6667 -69.3894 10.9409 4.16996 -61.1813 3.25815 -119.574 ENERGY: 627850 2985.6814 12477.2388 6573.1016 262.2310 -120833.4301 1374.6385 0.0000 0.0000 31757.5478 -65402.9909 309.2502 -65179.1305 -65196.3845 310.6284 -238.3821 -227.2794 458035.9608 -42.7775 -39.7331 PRESSURE: 627900 590.956 -67.3519 -315.403 -67.3519 -152.644 -176.945 -315.403 -176.945 3.11175 GPRESSURE: 627900 415.486 -91.796 -246.728 55.8423 -79.446 -157.278 -148.237 -74.0347 130.635 PRESSAVG: 627900 41.6811 -72.5554 16.4437 -72.5554 -4.72487 -23.1132 16.4437 -23.1132 75.6516 GPRESSAVG: 627900 40.1396 -73.2943 22.0093 -63.1534 -8.4661 -12.1719 23.3286 -31.4727 83.1126 ENERGY: 627900 2911.9884 12480.0373 6516.1278 256.3563 -120582.4156 1328.6127 0.0000 0.0000 31688.1220 -65401.1712 308.5742 -65179.0699 -65185.3580 310.5228 147.1412 155.5582 458367.2642 37.5359 38.2620 PRESSURE: 627950 -84.533 -164.812 31.9438 -164.812 -62.5758 237.789 31.9438 237.789 -108.771 GPRESSURE: 627950 -42.0917 -138.731 68.0961 -89.0845 -113.357 286.915 37.7309 165.965 10.4414 PRESSAVG: 627950 -9.42024 -105.912 31.136 -105.912 -67.6246 -19.3621 31.136 -19.3621 -23.4487 GPRESSAVG: 627950 -2.54435 -104.39 36.8331 -96.1147 -67.2115 -29.8457 29.9455 -14.8125 -28.3921 ENERGY: 627950 2775.3481 12417.1467 6560.8036 277.8507 -120964.4103 1492.5021 0.0000 0.0000 32000.9306 -65439.8286 311.6203 -65217.9557 -65218.4218 309.9525 -85.2932 -48.3358 459054.8998 -33.4979 -32.7160 WRITING COORDINATES TO DCD FILE AT STEP 628000 WRITING COORDINATES TO RESTART FILE AT STEP 628000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 628000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 628000 -261.79 -155.563 235.441 -155.563 348.435 -92.9288 235.441 -92.9288 -391.627 GPRESSURE: 628000 -250.371 -140.193 106.614 -194.886 308.136 2.52596 273.283 -41.869 -298.447 PRESSAVG: 628000 99.8464 -51.4004 19.4277 -51.4004 -21.1906 -3.79436 19.4277 -3.79436 -85.1354 GPRESSAVG: 628000 98.6957 -54.1525 10.1032 -55.3163 -18.5626 -0.124554 9.75524 4.62282 -83.727 TIMING: 628000 CPU: 3555.27, 0.0281355/step Wall: 3555.27, 0.0281355/step, 0.969112 hours remaining, 81689 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: 628000 2848.9246 12383.4322 6565.9127 267.5671 -120852.3276 1423.0061 0.0000 0.0000 31973.1751 -65390.3098 311.3500 -65174.5169 -65153.5773 309.9617 -101.6609 -80.2273 458156.0801 -2.1599 -1.1980 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 628000 PRESSURE: 628050 294.42 -40.4635 -222.895 -40.4635 195.283 142.788 -222.895 142.788 -36.3028 GPRESSURE: 628050 324.25 83.5064 -52.7751 61.9385 130.517 105.109 -163.278 2.83222 61.4555 PRESSAVG: 628050 28.7026 -110.798 -54.0067 -110.798 8.03956 64.1788 -54.0067 64.1788 -66.2473 GPRESSAVG: 628050 23.8969 -96.8856 -60.0204 -126.596 10.9066 67.7365 -47.3284 47.9829 -58.2451 ENERGY: 628050 2887.5804 12598.7967 6539.6775 270.3223 -120779.6326 1340.1043 0.0000 0.0000 31795.3169 -65347.8346 309.6180 -65127.0251 -65126.9881 309.7271 151.1332 172.0742 458248.1586 -9.8350 -7.8139 PRESSURE: 628100 -235.954 143.173 115.937 143.173 503.244 -2.7849 115.937 -2.7849 83.0915 GPRESSURE: 628100 -4.17697 138.608 110.724 39.0297 435.906 78.8179 -71.4502 8.6586 -8.79794 PRESSAVG: 628100 -24.9086 -112.346 -95.5816 -112.346 10.4826 -61.2732 -95.5816 -61.2732 -10.9852 GPRESSAVG: 628100 -7.04501 -119.82 -73.0565 -100.099 1.7777 -64.4621 -103.09 -65.7903 -18.9723 ENERGY: 628100 2918.5779 12513.3360 6565.7740 272.2336 -120966.7918 1492.3826 0.0000 0.0000 32003.8895 -65200.5982 311.6491 -64977.2819 -64984.4824 311.0797 116.7939 140.9770 457360.5047 -8.4704 -8.0799 PRESSURE: 628150 73.4189 -160.524 100.419 -160.524 11.3462 69.0309 100.419 69.0309 -664.202 GPRESSURE: 628150 42.0078 -129.505 118.62 -54.7568 122.966 38.6963 65.364 109.5 -672.867 PRESSAVG: 628150 109.004 -113.756 55.7184 -113.756 61.4638 34.2303 55.7184 34.2303 -70.8087 GPRESSAVG: 628150 109.278 -108.669 41.7112 -118.559 69.4968 31.6912 51.581 52.3468 -82.4997 ENERGY: 628150 2879.5080 12427.2940 6560.7487 271.4064 -120556.6269 1137.4312 0.0000 0.0000 31877.3359 -65402.9027 310.4167 -65182.0740 -65174.8162 311.1364 -193.1458 -169.2979 458307.6120 33.2196 32.0916 PRESSURE: 628200 578.189 275.159 39.0852 275.159 -128.199 -55.1184 39.0852 -55.1184 -265.966 GPRESSURE: 628200 360.542 277.302 38.5733 403.644 99.1942 -170.815 210.312 29.7902 -202.804 PRESSAVG: 628200 -24.6603 16.7808 91.9458 16.7808 78.3524 88.3304 91.9458 88.3304 5.2736 GPRESSAVG: 628200 -38.2878 4.53808 98.4902 26.2284 86.6338 95.6003 99.1129 76.5429 12.8242 ENERGY: 628200 2928.8889 12543.3511 6537.6874 262.4878 -121077.9886 1601.6684 0.0000 0.0000 31700.5083 -65503.3967 308.6948 -65282.6114 -65274.9793 310.4526 61.3411 85.6441 458676.3936 19.6552 20.3901 PRESSURE: 628250 -46.3119 290.9 119.186 290.9 266.98 25.444 119.186 25.444 -129.375 GPRESSURE: 628250 56.7457 100.079 45.8922 299.214 285.578 -13.25 129.863 29.1678 -179.637 PRESSAVG: 628250 -55.2724 40.9471 154.973 40.9471 -81.3458 31.9763 154.973 31.9763 124.647 GPRESSAVG: 628250 -47.1234 44.4621 149.28 33.5524 -77.979 18.9465 159.102 37.19 122.331 ENERGY: 628250 2876.2025 12425.4198 6526.9189 254.4815 -120915.9870 1418.5444 0.0000 0.0000 31800.2541 -65614.1658 309.6661 -65392.1789 -65389.4177 309.6961 30.4312 54.2290 459376.5584 -3.9904 -0.9239 PRESSURE: 628300 299.712 -459.463 -286.042 -459.463 -66.8413 72.607 -286.042 72.607 55.2954 GPRESSURE: 628300 298.625 -456.517 -321.097 -385.638 21.671 -63.6471 -120.58 95.5838 58.6204 PRESSAVG: 628300 -14.9524 49.8222 83.9803 49.8222 54.7981 92.7058 83.9803 92.7058 -13.4711 GPRESSAVG: 628300 -21.1315 55.2136 80.5643 56.2319 48.0671 98.4714 75.5384 91.8489 -3.73988 ENERGY: 628300 2951.6390 12477.7148 6577.4357 258.9566 -120891.1581 1343.8484 0.0000 0.0000 31639.4329 -65642.1305 308.1001 -65422.8851 -65412.5321 309.1884 96.0554 126.3055 457856.1475 8.7915 7.7319 PRESSURE: 628350 -115.895 219.015 221.438 219.015 41.2248 -127.617 221.438 -127.617 -443.553 GPRESSURE: 628350 -75.2745 171.511 178.644 213.402 -45.9517 -1.71178 193.157 49.7226 -365.548 PRESSAVG: 628350 -41.4598 25.1514 -25.9265 25.1514 24.4331 35.0233 -25.9265 35.0233 44.7372 GPRESSAVG: 628350 -34.2 18.9257 -20.49 18.5282 10.8226 30.3553 -29.1282 35.5464 52.4677 ENERGY: 628350 2850.6146 12523.2205 6570.8381 255.2268 -120585.3020 1038.5553 0.0000 0.0000 31739.9773 -65606.8695 309.0791 -65386.1552 -65382.8710 308.3457 -172.7410 -162.2582 458180.5538 9.2368 9.6968 PRESSURE: 628400 88.5316 -212.788 28.7982 -212.788 222.495 -87.8299 28.7982 -87.8299 -349.765 GPRESSURE: 628400 -55.0854 -106.242 -114.709 -218.765 407.628 7.13541 -34.0504 -187.453 -316.632 PRESSAVG: 628400 -39.7666 -29.4588 149.695 -29.4588 -28.7346 -22.6199 149.695 -22.6199 -31.2137 GPRESSAVG: 628400 -40.241 -20.634 143.644 -40.0845 -22.4461 -2.52998 156.794 -25.7973 -29.4953 ENERGY: 628400 2839.1578 12439.9319 6561.9577 250.3384 -121123.2227 1451.9729 0.0000 0.0000 32014.8516 -65565.0125 311.7558 -65351.3272 -65322.1489 309.7335 -12.9129 11.9703 457283.4914 -33.2383 -30.7275 PRESSURE: 628450 271.81 6.3709 477.207 6.3709 313.164 61.6999 477.207 61.6999 330.861 GPRESSURE: 628450 341.803 26.1957 424.577 -122.73 341.948 -27.4034 358.508 41.713 325.996 PRESSAVG: 628450 66.469 -30.8961 45.7326 -30.8961 139.132 -109.865 45.7326 -109.865 12.2281 GPRESSAVG: 628450 69.5556 -35.2967 40.3816 -30.7279 143.479 -127.787 45.2947 -108.972 4.50799 ENERGY: 628450 2885.8262 12610.6817 6575.2983 254.5794 -121240.9881 1680.8529 0.0000 0.0000 31771.4965 -65462.2531 309.3861 -65237.4021 -65251.9260 310.9650 305.2782 336.5825 456585.9133 72.6097 72.5143 PRESSURE: 628500 -40.3005 -202.42 -240.026 -202.42 323.661 290.166 -240.026 290.166 -541.295 GPRESSURE: 628500 22.5805 -169.623 -325.966 -146.605 257.948 393.526 -270.455 297.291 -499.594 PRESSAVG: 628500 117.916 23.6579 190.2 23.6579 61.7755 97.595 190.2 97.595 23.9583 GPRESSAVG: 628500 120.514 16.9169 199.554 24.6904 44.0294 100.14 186.253 102.721 32.1758 TIMING: 628500 CPU: 3569.37, 0.0282156/step Wall: 3569.37, 0.0282156/step, 0.967951 hours remaining, 81576 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: 628500 2824.0335 12461.4769 6583.6463 279.5759 -120691.9549 1176.1359 0.0000 0.0000 31891.0006 -65476.0859 310.5498 -65254.2724 -65258.6266 310.7440 -85.9784 -73.0220 458599.3885 67.8831 65.5730 PRESSURE: 628550 176.161 -116.612 52.1227 -116.612 177.033 -229.128 52.1227 -229.128 -1.09343 GPRESSURE: 628550 157.333 -180.072 -80.1104 -168.101 229.415 -138.271 76.9131 -124.415 23.158 PRESSAVG: 628550 -31.9497 -17.4194 -67.7048 -17.4194 -67.8922 47.0846 -67.7048 47.0846 98.9171 GPRESSAVG: 628550 -34.3604 -19.7803 -77.3621 -15.0799 -59.2729 38.2491 -71.3264 41.4675 93.2949 ENERGY: 628550 2850.8227 12480.9831 6564.9092 261.0516 -120890.5316 1343.1060 0.0000 0.0000 31900.5262 -65489.1329 310.6425 -65270.6874 -65262.0899 309.9791 117.3667 136.6351 458219.0026 -0.3083 -0.1128 PRESSURE: 628600 -146.553 164.483 272.486 164.483 105.07 240.342 272.486 240.342 -223.085 GPRESSURE: 628600 -90.0023 191.416 392.698 86.3958 143.601 370.962 77.9991 129.7 -263.194 PRESSAVG: 628600 -17.3859 -100.899 117.769 -100.899 -49.715 2.20145 117.769 2.20145 -67.8815 GPRESSAVG: 628600 -23.1511 -88.7469 116.703 -108.038 -43.2888 17.9701 121.528 0.948325 -72.924 ENERGY: 628600 2884.3798 12379.3043 6575.9113 263.2215 -120605.6644 1183.1201 0.0000 0.0000 31885.1315 -65434.5958 310.4926 -65217.9674 -65202.8276 310.3628 -88.1895 -69.8650 458057.2514 -44.9941 -46.4546 PRESSURE: 628650 243.526 69.1992 -93.4349 69.1992 -440.331 217.209 -93.4349 217.209 -292.477 GPRESSURE: 628650 66.9932 89.9606 -146.037 90.9007 -362.006 158.617 -42.7396 281.416 -86.0742 PRESSAVG: 628650 25.0433 13.7689 91.7064 13.7689 -47.1856 46.3132 91.7064 46.3132 -86.4683 GPRESSAVG: 628650 26.155 11.2343 104.888 34.7372 -54.1211 36.9575 87.0902 43.2493 -78.252 ENERGY: 628650 2877.1689 12336.4251 6575.2293 267.4820 -120658.4315 1150.4911 0.0000 0.0000 31906.3112 -65545.3238 310.6989 -65323.2613 -65329.2173 309.4909 -163.0942 -127.0290 458368.7744 -36.2036 -35.4061 PRESSURE: 628700 25.0827 213.986 14.7385 213.986 -6.41277 -359.797 14.7385 -359.797 -37.2014 GPRESSURE: 628700 110.445 104.882 16.7109 175.971 -103.156 -197.957 -143.728 -318.803 14.1904 PRESSAVG: 628700 -5.88235 -12.0036 -21.8893 -12.0036 7.16276 -5.22419 -21.8893 -5.22419 52.05 GPRESSAVG: 628700 -6.80942 -6.72788 -32.6829 -38.2326 3.65436 6.75966 -23.0992 -4.79275 51.7381 ENERGY: 628700 2941.6096 12357.4325 6602.7386 276.6689 -121002.4723 1325.5043 0.0000 0.0000 31928.6006 -65569.9177 310.9159 -65349.4293 -65346.7404 310.4028 -6.1772 7.1597 458139.8130 17.7768 16.1943 PRESSURE: 628750 346.682 -69.173 204.237 -69.173 -107.616 -196.478 204.237 -196.478 412.235 GPRESSURE: 628750 359.095 9.66038 117.854 -35.793 35.7482 -237.469 288.499 -283.828 272.914 PRESSAVG: 628750 -60.2767 13.1963 6.7589 13.1963 -50.4625 -129.884 6.7589 -129.884 -53.5598 GPRESSAVG: 628750 -59.997 6.2012 12.1822 24.4228 -43.612 -137.196 7.43204 -136.826 -64.7252 ENERGY: 628750 2861.9515 12388.9389 6545.7063 268.7573 -120858.6608 1441.8310 0.0000 0.0000 31755.8893 -65595.5864 309.2341 -65377.4046 -65365.2712 309.2727 217.1001 222.5859 458345.6466 -54.7664 -56.1114 PRESSURE: 628800 74.8489 -107.489 -99.764 -107.489 345.575 187.778 -99.764 187.778 500.971 GPRESSURE: 628800 -57.1069 -146.618 -271.506 47.3909 441.868 244.85 -103.413 230.125 548.917 PRESSAVG: 628800 -85.338 17.2477 -131.296 17.2477 60.0025 75.7855 -131.296 75.7855 94.6268 GPRESSAVG: 628800 -87.4008 26.7193 -132.258 14.9294 59.341 85.7317 -124.556 71.6094 97.1471 ENERGY: 628800 2879.7508 12458.3773 6543.7036 268.1019 -121244.4090 1605.3943 0.0000 0.0000 31918.0440 -65571.0372 310.8131 -65347.4324 -65356.9302 310.6506 307.1318 311.2259 457139.0016 23.0971 23.0291 PRESSURE: 628850 -477.229 254.819 55.5662 254.819 -74.9806 -87.3083 55.5662 -87.3083 -267.962 GPRESSURE: 628850 -323.294 249.419 56.3146 128.999 -140.841 -148.278 -37.6934 44.9839 -348.739 PRESSAVG: 628850 -24.616 -40.4692 -54.1514 -40.4692 44.2988 -12.1055 -54.1514 -12.1055 -57.1119 GPRESSAVG: 628850 -23.6184 -55.8223 -55.6639 -47.387 39.7155 -21.1494 -53.8109 14.096 -56.7887 ENERGY: 628850 2909.0594 12356.5291 6553.4457 270.3864 -121023.3505 1399.3477 0.0000 0.0000 31954.1494 -65580.4329 311.1647 -65361.2103 -65352.3063 309.7655 -273.3905 -270.9578 458310.2050 -12.4764 -13.5638 PRESSURE: 628900 -173.949 -202.605 90.4032 -202.605 -477.742 -164.061 90.4032 -164.061 73.966 GPRESSURE: 628900 -90.6987 -188.339 7.53282 -55.7537 -397.275 -166.435 -99.5907 -302.361 -24.0768 PRESSAVG: 628900 -37.754 -47.9055 40.3964 -47.9055 -43.3458 52.6693 40.3964 52.6693 43.906 GPRESSAVG: 628900 -40.6613 -40.0886 32.4527 -43.8632 -41.6566 55.567 35.301 35.7436 43.3269 ENERGY: 628900 2863.2422 12424.4616 6570.9328 277.2202 -120763.0670 1285.3767 0.0000 0.0000 31804.3193 -65537.5143 309.7057 -65315.5285 -65316.4416 310.1736 -192.5749 -170.6835 458974.8115 -12.3979 -12.9970 PRESSURE: 628950 183.752 -149.948 -139.092 -149.948 381.458 213.607 -139.092 213.607 231.34 GPRESSURE: 628950 279.875 -292.978 76.7607 -114.67 432.43 177.664 -8.31184 303.477 159.496 PRESSAVG: 628950 -72.1146 -25.3646 54.8442 -25.3646 32.8262 84.8703 54.8442 84.8703 42.6043 GPRESSAVG: 628950 -67.9582 -27.0487 52.3414 -19.5682 31.9248 82.7053 58.9375 95.6929 41.2123 ENERGY: 628950 2926.9480 12369.9878 6557.2156 276.1004 -121066.9658 1599.3263 0.0000 0.0000 31859.4361 -65477.9517 310.2424 -65254.6211 -65262.4306 310.0950 265.5166 290.6001 458574.2287 1.1053 1.7263 WRITING COORDINATES TO DCD FILE AT STEP 629000 WRITING COORDINATES TO RESTART FILE AT STEP 629000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 629000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 629000 344.828 -118.847 317.077 -118.847 -202.579 -183.492 317.077 -183.492 241.452 GPRESSURE: 629000 282.977 21.2205 258.753 -128.398 -59.6432 -271.998 267.431 -102.418 229.673 PRESSAVG: 629000 -42.111 2.4655 172.561 2.4655 61.466 90.1835 172.561 90.1835 -30.5449 GPRESSAVG: 629000 -56.8788 21.8515 179.038 -10.745 70.9816 99.9163 175.84 85.4001 -29.1596 TIMING: 629000 CPU: 3583.56, 0.0283736/step Wall: 3583.56, 0.0283736/step, 0.969432 hours remaining, 81698 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: 629000 2971.1502 12465.5495 6516.0649 277.1978 -121211.6861 1554.1729 0.0000 0.0000 31962.9012 -65464.6495 311.2499 -65241.4803 -65248.7983 310.3253 127.9006 151.0023 458069.4149 -3.7299 -5.0190 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 629000 PRESSURE: 629050 -285.187 -15.2585 -69.0886 -15.2585 211.87 137.26 -69.0886 137.26 196.527 GPRESSURE: 629050 -136.285 72.4843 40.7227 -127.844 93.5788 167.625 -247.941 79.1976 267.852 PRESSAVG: 629050 -42.494 -52.5949 0.851728 -52.5949 -62.1599 61.4439 0.851728 61.4439 34.0885 GPRESSAVG: 629050 -35.2928 -72.5103 4.07039 -56.3351 -66.4018 59.5282 -16.2541 61.6658 28.7125 ENERGY: 629050 2796.3722 12526.5402 6517.2680 270.1684 -120895.4932 1407.8377 0.0000 0.0000 31819.1317 -65558.1749 309.8499 -65334.7449 -65341.6681 311.0112 41.0701 75.0485 458462.1931 -23.5218 -24.3274 PRESSURE: 629100 -136.064 -227.628 205.226 -227.628 -348.732 -177.187 205.226 -177.187 252.987 GPRESSURE: 629100 -115.277 -210.277 322.891 -149.027 -272.434 -244.148 402.428 -169.395 197.473 PRESSAVG: 629100 0.742822 3.38516 150.179 3.38516 -13.0183 -30.9138 150.179 -30.9138 16.3958 GPRESSAVG: 629100 2.08054 3.00958 141.571 12.0132 -28.0322 -28.3376 172.115 -25.0714 23.5452 ENERGY: 629100 2810.1708 12529.1414 6571.1366 258.8956 -121037.8129 1480.2135 0.0000 0.0000 31759.1831 -65629.0721 309.2662 -65402.3139 -65422.0294 309.6792 -77.2698 -63.4125 458333.4831 1.3735 -0.8021 PRESSURE: 629150 313.639 278.413 248.618 278.413 -30.2463 316.171 248.618 316.171 -250.9 GPRESSURE: 629150 284.991 310.354 368.66 234.616 167.461 121.491 236.599 248.478 -406.843 PRESSAVG: 629150 2.5522 79.2118 76.606 79.2118 -35.8768 127.355 76.606 127.355 85.2444 GPRESSAVG: 629150 -0.161334 78.0743 79.8673 76.7298 -28.8384 125.372 70.6823 110.02 71.3108 ENERGY: 629150 2921.6388 12389.5963 6533.7622 273.3496 -121065.4767 1470.7680 0.0000 0.0000 31906.8458 -65569.5159 310.7041 -65344.2504 -65355.8898 310.4651 10.8311 15.2026 458723.1015 17.3066 14.1037 PRESSURE: 629200 -334.693 108.808 346.463 108.808 -51.3626 -292.74 346.463 -292.74 -550.286 GPRESSURE: 629200 -242.575 -31.5795 322.687 152.67 -185.278 -213.335 378.706 -346.24 -487.961 PRESSAVG: 629200 -43.7568 -13.0374 102.6 -13.0374 17.9583 -120.619 102.6 -120.619 -11.4209 GPRESSAVG: 629200 -45.1136 -7.98135 103.347 -7.01677 19.915 -120.372 102.881 -113.797 -11.1115 ENERGY: 629200 2872.1317 12385.1751 6482.8972 269.9157 -120811.7658 1271.3568 0.0000 0.0000 31865.4775 -65664.8117 310.3013 -65442.6041 -65441.0619 310.4998 -312.1140 -305.2712 460194.6403 -12.4065 -12.1034 PRESSURE: 629250 -148.712 139.043 93.0924 139.043 -31.1471 -120.787 93.0924 -120.787 247.228 GPRESSURE: 629250 -145.469 104.839 73.7555 32.3092 -74.839 -181.087 201.107 -70.562 303.91 PRESSAVG: 629250 -47.6536 19.4504 135.687 19.4504 -5.96662 -65.1221 135.687 -65.1221 -0.589335 GPRESSAVG: 629250 -48.2516 21.6348 136.957 12.1583 -12.3115 -68.8684 135.229 -72.1065 4.05681 ENERGY: 629250 2853.0434 12481.4058 6576.2784 271.3568 -121042.1305 1494.8213 0.0000 0.0000 31668.1049 -65697.1199 308.3793 -65475.3832 -65477.3945 309.6533 22.4564 27.8672 458951.6661 -18.0699 -18.8354 PRESSURE: 629300 77.8758 -90.549 9.0664 -90.549 314.456 -52.5592 9.0664 -52.5592 105.499 GPRESSURE: 629300 169.323 -43.9958 -71.1361 -113.091 375.943 6.35078 -7.50097 -61.4574 13.0088 PRESSAVG: 629300 -28.6034 -43.7909 90.4904 -43.7909 -7.78526 131.52 90.4904 131.52 41.6829 GPRESSAVG: 629300 -32.6152 -40.5376 104.417 -40.5284 -8.22642 128.427 82.9994 131.097 46.941 ENERGY: 629300 2879.7285 12404.6337 6547.5070 258.3968 -121175.0069 1691.1497 0.0000 0.0000 31800.2751 -65593.3161 309.6663 -65376.0612 -65361.4171 309.5189 165.9437 186.0913 458395.4443 1.7647 2.0331 PRESSURE: 629350 167.901 355.576 -196.799 355.576 -30.5104 -182.183 -196.799 -182.183 86.2084 GPRESSURE: 629350 153.935 374.554 -269.05 320.315 -1.87471 -228.464 -239.127 -288.968 151.815 PRESSAVG: 629350 34.7945 119.96 11.5189 119.96 -86.5936 -40.8857 11.5189 -40.8857 -47.1487 GPRESSAVG: 629350 35.261 117.789 -1.83324 115.16 -87.5661 -43.3211 22.4877 -38.9628 -41.4202 ENERGY: 629350 2943.0117 12447.8230 6550.7029 262.9465 -121119.0758 1431.3354 0.0000 0.0000 31826.4262 -65656.8302 309.9210 -65435.6673 -65436.0091 310.3759 74.5332 101.2920 458913.8534 -32.9826 -31.2417 PRESSURE: 629400 -274.655 93.132 -6.0287 93.132 -364.788 83.4481 -6.0287 83.4481 -119.697 GPRESSURE: 629400 -298.523 129.383 -107.95 121.223 -282.761 62.7459 24.9003 134.655 -101.901 PRESSAVG: 629400 91.5765 61.995 1.67053 61.995 -122.653 72.3576 1.67053 72.3576 -29.3601 GPRESSAVG: 629400 92.5278 74.1299 0.989661 59.0342 -119.394 81.371 0.659222 59.7187 -32.4628 ENERGY: 629400 2899.4039 12434.0512 6564.8694 271.6940 -121025.8817 1506.3582 0.0000 0.0000 31642.1944 -65707.3107 308.1270 -65484.6671 -65495.2805 309.3087 -253.0469 -227.7283 458968.9996 -20.1454 -19.7764 PRESSURE: 629450 428.218 42.0617 213.526 42.0617 150.423 -112.869 213.526 -112.869 -139.379 GPRESSURE: 629450 454.103 74.0912 134.15 22.3867 232.513 39.6417 308.298 -210.206 -153.49 PRESSAVG: 629450 18.6615 -40.0486 -9.0296 -40.0486 -53.3277 155.031 -9.0296 155.031 -27.3182 GPRESSAVG: 629450 21.8625 -44.1403 -3.61306 -37.8852 -57.4148 154.5 -3.06154 160.234 -24.7222 ENERGY: 629450 2829.8190 12461.3275 6539.5372 254.4462 -121302.7681 1644.0249 0.0000 0.0000 31885.9142 -65687.6992 310.5003 -65470.1365 -65460.6563 309.6311 146.4205 177.7086 458279.5832 -20.6615 -20.0915 PRESSURE: 629500 -31.6151 -31.3707 9.34459 -31.3707 -322.072 -20.5205 9.34459 -20.5205 193.045 GPRESSURE: 629500 33.6225 33.461 -32.5576 -13.3664 -317.113 -31.83 17.141 -3.09754 181.082 PRESSAVG: 629500 72.4329 76.9279 152.559 76.9279 30.8166 99.0323 152.559 99.0323 69.763 GPRESSAVG: 629500 74.3595 80.39 143.792 76.849 32.4556 88.1124 156.48 103.664 64.9526 TIMING: 629500 CPU: 3597.76, 0.0284088/step Wall: 3597.76, 0.0284089/step, 0.96669 hours remaining, 81560 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: 629500 2897.9580 12423.7326 6520.4490 277.4772 -120679.1980 1308.0929 0.0000 0.0000 31649.5494 -65601.9389 308.1986 -65380.4597 -65385.5796 308.9384 -53.5476 -34.1364 459501.7549 57.6708 57.2559 PRESSURE: 629550 -422.622 -178.122 -63.874 -178.122 -166.075 100.585 -63.874 100.585 -347.826 GPRESSURE: 629550 -361.974 -139.143 -105.427 -273.673 -144.278 -1.60274 -107.764 125.161 -323.799 PRESSAVG: 629550 -74.9369 -30.8334 46.0507 -30.8334 -109.969 43.7564 46.0507 43.7564 -62.9672 GPRESSAVG: 629550 -86.6556 -37.9423 64.6697 -20.4051 -111.487 46.6395 25.5341 45.4078 -59.8756 ENERGY: 629550 2951.6636 12371.4074 6478.8902 263.2332 -120561.5890 1229.0125 0.0000 0.0000 31565.3449 -65702.0372 307.3786 -65479.7574 -65486.5616 308.9492 -312.1743 -276.6837 460200.4049 -82.6242 -86.0059 PRESSURE: 629600 68.1481 -232.158 -138.345 -232.158 -80.0367 79.0688 -138.345 79.0688 -485.088 GPRESSURE: 629600 -13.645 -301.951 -273.723 -123.03 -27.9697 -79.7051 -41.8777 137.535 -446.531 PRESSAVG: 629600 57.8553 -17.2921 39.0985 -17.2921 -38.8519 51.1702 39.0985 51.1702 -76.4845 GPRESSAVG: 629600 57.6258 -30.7825 30.3588 -28.3931 -40.2833 46.5044 53.4189 53.354 -75.4979 ENERGY: 629600 2915.1639 12373.2739 6491.8977 252.3657 -120975.3558 1459.5445 0.0000 0.0000 31876.5337 -65606.5764 310.4089 -65387.8387 -65381.7041 308.8515 -165.6588 -162.7151 458819.2778 -19.1604 -19.3851 PRESSURE: 629650 -190.352 431.162 151.4 431.162 345.774 184.446 151.4 184.446 -16.0154 GPRESSURE: 629650 -139.839 462.425 47.2537 488.068 289.488 84.3951 320.598 210.372 4.27251 PRESSAVG: 629650 5.65315 -12.7079 103.811 -12.7079 59.1514 111.852 103.811 111.852 38.4873 GPRESSAVG: 629650 3.46936 -6.61622 95.6966 -20.2699 57.3685 113.441 99.1194 111.834 43.8379 ENERGY: 629650 2903.4062 12481.0719 6551.6718 277.2614 -120656.5037 1264.4065 0.0000 0.0000 31785.2030 -65393.4829 309.5195 -65171.0882 -65179.1829 310.1150 46.4686 51.3073 458374.0519 34.4306 34.8919 PRESSURE: 629700 92.6933 223.189 231.503 223.189 -401.671 -20.1384 231.503 -20.1384 34.0863 GPRESSURE: 629700 114.255 154.38 218.524 344.742 -288.074 -35.8621 315.975 157.128 26.9039 PRESSAVG: 629700 -41.9875 -87.0464 25.5812 -87.0464 -62.4094 71.1083 25.5812 71.1083 51.2211 GPRESSAVG: 629700 -30.2042 -82.3679 27.3171 -76.2062 -60.6984 72.1928 33.0098 79.808 50.1862 ENERGY: 629700 2898.0615 12419.2038 6571.2741 269.8738 -120882.5610 1453.4171 0.0000 0.0000 31846.6313 -65424.0994 310.1177 -65205.8238 -65194.7995 310.3060 -91.6304 -48.9720 458849.1486 -17.7252 -13.5721 PRESSURE: 629750 -138.074 -372.325 70.2362 -372.325 -21.449 237.163 70.2362 237.163 -205.48 GPRESSURE: 629750 -166.056 -417.791 62.5384 -326.425 37.3918 226.848 -113.117 129.677 -179.642 PRESSAVG: 629750 66.5994 -11.3293 -79.1944 -11.3293 22.207 179.474 -79.1944 179.474 91.7041 GPRESSAVG: 629750 68.2399 -28.6189 -71.4901 -9.32514 20.2271 190.516 -79.6173 174.417 93.0517 ENERGY: 629750 2838.8898 12430.0062 6495.4963 264.3248 -120724.8469 1317.1950 0.0000 0.0000 31702.1768 -65676.7580 308.7111 -65457.9212 -65451.3889 310.4992 -121.6677 -102.7686 458458.1303 60.1701 60.5062 PRESSURE: 629800 -40.4485 -115.724 -72.8239 -115.724 103.491 -88.1002 -72.8239 -88.1002 303.305 GPRESSURE: 629800 69.1554 -4.55562 -211.06 -170.576 210.063 -58.7401 23.0893 -173.663 200.967 PRESSAVG: 629800 -63.5384 -118.873 46.8007 -118.873 -39.9552 5.0119 46.8007 5.0119 -13.6803 GPRESSAVG: 629800 -62.6598 -108.311 36.7498 -124.385 -38.2813 3.79951 38.0267 7.48971 -13.5079 ENERGY: 629800 2874.0857 12348.0719 6531.6665 258.7944 -120761.2175 1450.8366 0.0000 0.0000 31606.8944 -65690.8679 307.7832 -65470.9131 -65476.4508 309.1978 122.1158 160.0619 459314.4402 -39.0580 -38.1497 PRESSURE: 629850 416.21 23.7127 220.751 23.7127 -184.107 28.3847 220.751 28.3847 87.2253 GPRESSURE: 629850 281.188 120.318 271.568 6.87866 1.92077 -21.5803 173.284 61.2067 155.607 PRESSAVG: 629850 12.3431 -73.4232 73.1679 -73.4232 -0.182085 77.437 73.1679 77.437 112.3 GPRESSAVG: 629850 17.3972 -60.6055 94.4139 -76.2783 9.55348 83.0235 73.4483 71.118 109.022 ENERGY: 629850 2799.9913 12307.4580 6524.2815 256.4702 -120890.8924 1424.3261 0.0000 0.0000 31857.4836 -65720.8818 310.2234 -65506.1445 -65489.7399 309.2954 106.4426 146.2387 458491.3236 41.4871 45.3242 PRESSURE: 629900 -282.158 16.5236 -39.7327 16.5236 2.13139 -13.6975 -39.7327 -13.6975 -97.2551 GPRESSURE: 629900 -210.902 24.67 -131.607 -5.22799 6.49257 38.8148 -52.8286 97.6536 -96.33 PRESSAVG: 629900 -78.3435 -17.0716 -16.1406 -17.0716 -73.5588 76.6943 -16.1406 76.6943 -21.6328 GPRESSAVG: 629900 -84.1977 -23.0396 -23.0955 -15.2687 -70.574 73.8546 -14.1408 90.0956 -21.7207 ENERGY: 629900 2830.1120 12261.7279 6569.0649 259.5944 -120832.4530 1397.1281 0.0000 0.0000 31838.9555 -65675.8702 310.0430 -65457.5949 -65457.8318 309.2866 -125.7607 -100.2464 458447.0249 -57.8450 -58.8308 PRESSURE: 629950 81.116 95.3492 292.072 95.3492 204.118 -31.1373 292.072 -31.1373 114.315 GPRESSURE: 629950 128.797 114.081 163.741 121.778 195.705 40.864 153.161 -272.953 114.832 PRESSAVG: 629950 21.4083 -0.762158 90.5339 -0.762158 31.6951 -33.9463 90.5339 -33.9463 21.7624 GPRESSAVG: 629950 24.1364 -3.65717 95.8339 4.95277 29.3972 -41.4495 68.4658 -43.3699 24.0169 ENERGY: 629950 2864.1039 12415.9229 6551.5214 253.9331 -120983.9091 1611.4645 0.0000 0.0000 31728.8922 -65558.0711 308.9712 -65337.6069 -65343.8641 309.9309 133.1828 146.4447 458075.4535 24.9552 25.8502 WRITING COORDINATES TO DCD FILE AT STEP 630000 WRITING COORDINATES TO RESTART FILE AT STEP 630000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 630000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 630000 -661.944 -116.99 -184.605 -116.99 59.2882 -172.523 -184.605 -172.523 -183.046 GPRESSURE: 630000 -659.249 -155.542 -32.5216 -147.236 34.8203 -155.281 -184.573 -190.292 -104.208 PRESSAVG: 630000 5.205 -95.0032 37.7171 -95.0032 8.67961 -69.2098 37.7171 -69.2098 64.2603 GPRESSAVG: 630000 1.14274 -105.511 33.783 -98.358 5.57049 -72.4349 53.554 -57.0165 66.0566 TIMING: 630000 CPU: 3611.97, 0.0284128/step Wall: 3611.97, 0.0284128/step, 0.96288 hours remaining, 81703 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: 630000 2960.3518 12452.6193 6529.9920 275.0716 -120564.2040 1135.0616 0.0000 0.0000 31693.3701 -65517.7375 308.6253 -65301.0844 -65291.3112 308.5597 -261.9007 -242.8788 459747.5724 26.0483 24.2566 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 630000 PRESSURE: 630050 235.004 63.3475 -37.2447 63.3475 -69.2325 -149.649 -37.2447 -149.649 60.7789 GPRESSURE: 630050 128.898 -34.4923 15.2151 61.8236 41.4107 -216.726 1.77881 -69.1587 139.296 PRESSAVG: 630050 -184.778 62.8391 5.32659 62.8391 -6.79476 30.8261 5.32659 30.8261 -1.22008 GPRESSAVG: 630050 -181.551 74.1126 -0.520349 57.282 -6.98744 37.0806 -0.651436 27.537 -2.88471 ENERGY: 630050 2855.9109 12569.9255 6533.9278 258.9406 -120641.1513 1296.9321 0.0000 0.0000 31761.2870 -65364.2274 309.2867 -65145.1884 -65141.9924 309.4140 75.5168 103.2014 457907.8519 -64.2643 -63.8076 PRESSURE: 630100 52.9021 54.2235 39.0071 54.2235 91.7934 -191.427 39.0071 -191.427 264.813 GPRESSURE: 630100 117.598 9.30952 -46.4737 40.7031 89.1607 -98.5623 75.3726 -136.415 313.014 PRESSAVG: 630100 -36.6685 -68.202 -78.5338 -68.202 -46.7028 123 -78.5338 123 86.0718 GPRESSAVG: 630100 -37.5041 -69.9268 -81.3747 -79.1896 -46.7093 129.222 -60.8782 126.408 85.5808 ENERGY: 630100 2794.2812 12533.6073 6537.7746 255.4983 -120646.5771 1315.9902 0.0000 0.0000 31930.0069 -65279.4186 310.9296 -65061.7777 -65048.2650 309.8541 136.5028 173.2576 458901.1184 0.9002 0.4558 PRESSURE: 630150 -380.766 -377.093 -66.1011 -377.093 119.934 242.037 -66.1011 242.037 214.731 GPRESSURE: 630150 -259.798 -393.515 -110.628 -335.054 65.3927 172.38 -111.221 239.23 232.168 PRESSAVG: 630150 0.634852 -69.5317 -52.1507 -69.5317 44.8147 13.0364 -52.1507 13.0364 -5.86555 GPRESSAVG: 630150 6.11466 -68.6326 -51.8397 -67.0347 35.8081 8.39935 -62.9276 6.96713 4.79681 ENERGY: 630150 2943.6594 12449.3950 6501.0142 261.8127 -120797.3030 1359.1431 0.0000 0.0000 31977.2982 -65304.9805 311.3901 -65085.8454 -65079.2691 310.3164 -15.3666 12.5877 458772.2197 13.1947 15.5732 PRESSURE: 630200 -409.423 -209.38 93.8359 -209.38 -207.349 129.133 93.8359 129.133 461.979 GPRESSURE: 630200 -445.323 -204.051 142.486 -287.262 -33.9712 73.7668 23.66 134.495 423.127 PRESSAVG: 630200 76.7843 -33.5365 -11.4545 -33.5365 20.3188 169.171 -11.4545 169.171 88.6039 GPRESSAVG: 630200 74.3002 -25.0884 -12.3659 -32.4415 28.7822 157.847 -20.8796 170.621 83.5345 ENERGY: 630200 2891.0780 12373.8332 6540.0859 250.5103 -120354.9146 1208.3444 0.0000 0.0000 31753.1928 -65337.8700 309.2078 -65120.2033 -65105.0086 310.2931 -51.5979 -18.7222 459460.9764 61.9023 62.2056 PRESSURE: 630250 -132.838 -17.5101 -132.757 -17.5101 -355.777 225.15 -132.757 225.15 -41.0716 GPRESSURE: 630250 -105.135 -183.393 -152.715 -143.333 -269.874 218.521 -83.8778 185.284 -46.4852 PRESSAVG: 630250 -74.9986 33.0711 -94.6705 33.0711 -75.5796 102.594 -94.6705 102.594 -52.5517 GPRESSAVG: 630250 -78.7123 23.1144 -84.0621 39.787 -73.6862 107.958 -92.3306 107.331 -52.3581 ENERGY: 630250 2878.5616 12448.3269 6524.4828 255.0301 -120771.1328 1518.0778 0.0000 0.0000 31719.7605 -65426.8930 308.8823 -65202.7321 -65213.3309 308.7144 -176.5624 -140.4982 459796.4177 -67.7100 -68.2522 PRESSURE: 630300 -472.382 -233.485 -221.94 -233.485 280.752 111.529 -221.94 111.529 293.322 GPRESSURE: 630300 -314.981 -100.17 -72.2794 -116.97 321.884 32.2218 -298.393 107.33 186.284 PRESSAVG: 630300 -25.6888 71.7546 44.873 71.7546 10.2308 -20.4515 44.873 -20.4515 8.66941 GPRESSAVG: 630300 -25.5192 75.317 46.1008 69.4757 14.0031 -20.0127 56.3809 -18.0921 7.62515 ENERGY: 630300 2871.7065 12314.9264 6524.6448 245.7605 -120832.8241 1582.8276 0.0000 0.0000 31806.7723 -65486.1861 309.7296 -65265.2807 -65263.1603 309.8226 33.8975 64.3960 459706.3420 -2.2628 -1.2970 PRESSURE: 630350 -82.9316 -77.1765 158.098 -77.1765 -22.3617 -129.489 158.098 -129.489 -52.3818 GPRESSURE: 630350 -57.0886 -219.887 145.474 -5.0379 206.649 -173.557 121.528 -245.872 -149.18 PRESSAVG: 630350 -44.9609 61.6579 -95.5396 61.6579 7.11742 95.9145 -95.5396 95.9145 -38.3705 GPRESSAVG: 630350 -38.4142 54.4717 -111.078 71.7971 7.63638 97.8501 -99.7441 90.2188 -39.739 ENERGY: 630350 2881.5164 12346.6769 6531.5156 249.8789 -120897.9830 1417.7684 0.0000 0.0000 31940.2295 -65530.3971 311.0292 -65305.6679 -65317.4985 309.2659 -52.5584 0.1269 460200.8894 -25.4047 -23.5056 LDB: TIME 3629.52 LOAD: AVG 2.56815 MAX 2.66798 PROXIES: TOTAL 426 MAXPE 7 MAXPATCH 8 None 0.655616 LDB: TIME 3629.53 LOAD: AVG 2.56815 MAX 2.61945 PROXIES: TOTAL 446 MAXPE 9 MAXPATCH 9 Refine 0.655616 PRESSURE: 630400 -36.9043 63.5493 -192.568 63.5493 35.1906 25.2273 -192.568 25.2273 -298.14 GPRESSURE: 630400 -34.0652 117.603 -173.706 -59.7704 58.5302 -20.6862 -225.814 63.9191 -265.688 PRESSAVG: 630400 -22.3228 84.659 36.1832 84.659 14.1361 -42.3126 36.1832 -42.3126 28.8071 GPRESSAVG: 630400 -24.8337 88.7472 40.5139 72.1675 17.3842 -46.4622 33.1646 -36.0008 29.405 ENERGY: 630400 2900.9933 12364.9839 6574.6147 257.6033 -121019.6305 1590.6160 0.0000 0.0000 31757.7467 -65573.0726 309.2522 -65349.6743 -65356.5936 309.6551 -99.9512 -80.4077 459205.5780 6.8735 7.3185 PRESSURE: 630450 540.575 260.495 -151.464 260.495 -76.8024 86.9884 -151.464 86.9884 324.169 GPRESSURE: 630450 575.586 296.804 -106.951 221.479 -32.5052 126.308 -173.857 -102.891 348.019 PRESSAVG: 630450 46.9822 91.7231 -85.2677 91.7231 110.015 61.1527 -85.2677 61.1527 107.826 GPRESSAVG: 630450 49.1562 95.4129 -79.65 90.9754 111.059 66.7927 -85.9174 58.2026 105.798 ENERGY: 630450 2913.2238 12463.9690 6538.0954 284.3998 -121229.8571 1579.5876 0.0000 0.0000 31885.3901 -65565.1914 310.4952 -65345.8910 -65338.4790 309.4527 262.6473 297.0333 458411.9587 88.2745 88.6711 PRESSURE: 630500 478.02 179.644 119.971 179.644 -318.896 -253.483 119.971 -253.483 -225.145 GPRESSURE: 630500 544.64 27.7614 45.0843 220.155 -380.113 -16.2392 45.3222 -208.041 -177.234 PRESSAVG: 630500 15.3769 -10.2487 36.8476 -10.2487 -30.7593 -42.3466 36.8476 -42.3466 98.9466 GPRESSAVG: 630500 12.0136 -4.31315 41.0572 -5.252 -32.3507 -45.6174 32.9178 -46.5891 100.555 TIMING: 630500 CPU: 3626.16, 0.028387/step Wall: 3626.16, 0.028387/step, 0.958061 hours remaining, 81495 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: 630500 2922.4507 12362.1440 6552.5136 259.9552 -120975.3081 1509.1161 0.0000 0.0000 31768.9611 -65600.1674 309.3614 -65381.0201 -65370.9512 309.3861 -22.0070 -4.2357 458656.1650 27.8547 26.7393 PRESSURE: 630550 201.139 189.717 -219.917 189.717 169.358 513.01 -219.917 513.01 282.634 GPRESSURE: 630550 344.789 205.945 -159.234 252.94 71.8505 522.538 -184.626 436.517 311.348 PRESSAVG: 630550 137.486 -61.9453 -58.1427 -61.9453 8.9995 103.828 -58.1427 103.828 23.7977 GPRESSAVG: 630550 130.109 -64.0531 -70.2937 -63.6472 8.40912 106.689 -47.885 105.164 22.25 ENERGY: 630550 2960.4743 12368.7264 6566.3138 283.6075 -121040.5686 1566.6258 0.0000 0.0000 31682.7410 -65612.0798 308.5218 -65391.1550 -65389.5602 309.4144 217.7103 242.6623 458029.8454 56.7611 53.5893 PRESSURE: 630600 -12.0934 -210.734 -116.832 -210.734 267.901 198.568 -116.832 198.568 -16.4921 GPRESSURE: 630600 -73.6732 -329.099 -126.289 -263.61 228.787 220.002 -24.7379 66.3146 105.946 PRESSAVG: 630600 31.1399 118.129 42.0154 118.129 31.153 35.3606 42.0154 35.3606 73.1336 GPRESSAVG: 630600 40.224 114.207 37.488 123.895 33.6062 41.1412 41.9539 24.7831 67.8149 ENERGY: 630600 2876.5845 12327.0464 6560.3570 269.1085 -121122.7965 1700.0335 0.0000 0.0000 31817.1586 -65572.5080 309.8307 -65350.5848 -65354.2612 309.0569 79.7717 87.0197 458548.7603 45.1422 47.2150 PRESSURE: 630650 -256.486 -7.46597 122.413 -7.46597 -51.1073 -112.787 122.413 -112.787 186.296 GPRESSURE: 630650 -265.255 27.5074 134.695 -1.93432 -83.9243 25.3567 -72.1253 -118.862 292.949 PRESSAVG: 630650 -92.8753 47.146 -63.7523 47.146 20.8667 -8.20073 -63.7523 -8.20073 10.7024 GPRESSAVG: 630650 -89.7386 51.0426 -60.4467 45.7355 15.3852 -21.5759 -60.6876 -2.01075 15.9459 ENERGY: 630650 2820.0310 12438.5013 6592.1947 248.7875 -121032.1541 1365.8959 0.0000 0.0000 32005.5607 -65561.1829 311.6654 -65341.5125 -65338.6116 309.7607 -40.4324 -18.7435 458754.3377 -20.4354 -19.4692 PRESSURE: 630700 547.746 -53.1593 33.4806 -53.1593 -36.8245 -203.297 33.4806 -203.297 789.815 GPRESSURE: 630700 499.025 -82.7493 -9.29129 91.195 58.8447 -257.356 56.7944 -121.897 821.163 PRESSAVG: 630700 37.3691 -143.951 -72.5983 -143.951 49.0436 31.5204 -72.5983 31.5204 -18.7566 GPRESSAVG: 630700 27.7415 -157.151 -82.7127 -134.529 50.7247 34.1727 -78.9249 57.8728 -9.40526 ENERGY: 630700 2866.5404 12437.4591 6530.5038 266.1179 -121071.9703 1599.2116 0.0000 0.0000 31738.3553 -65633.7822 309.0634 -65412.0631 -65417.0732 309.6052 433.5790 459.6773 458539.9620 22.5521 23.0203 PRESSURE: 630750 -278.689 -133.307 -327.725 -133.307 -30.4821 65.6694 -327.725 65.6694 240.422 GPRESSURE: 630750 -274.979 -67.9956 -310.72 -261.091 10.7656 40.5011 -417.087 92.58 321.331 PRESSAVG: 630750 -46.0166 -119.173 -33.9641 -119.173 -30.9271 -53.6484 -33.9641 -53.6484 -37.054 GPRESSAVG: 630750 -47.2385 -118.483 -24.9009 -123.226 -29.1383 -54.6443 -34.138 -58.4907 -36.0799 ENERGY: 630750 2906.2258 12416.8033 6522.5235 260.7807 -120914.2876 1424.5539 0.0000 0.0000 31660.0695 -65723.3309 308.3010 -65502.0312 -65505.6084 309.6975 -22.9165 19.0393 459238.4975 -37.9992 -37.4856 PRESSURE: 630800 155.636 -152.126 -136.89 -152.126 491.699 -240.678 -136.89 -240.678 320.755 GPRESSURE: 630800 320.237 -145.636 -206.639 -90.8119 346.549 -98.5979 -222.099 -74.6698 338.803 PRESSAVG: 630800 -3.85168 63.1065 -22.4039 63.1065 -18.834 -22.6549 -22.4039 -22.6549 8.21006 GPRESSAVG: 630800 -1.23985 68.908 -32.7079 56.8396 -24.0036 -25.7283 -20.259 -27.5381 5.79319 ENERGY: 630800 2818.8636 12347.6326 6517.2710 260.8926 -121218.5317 1648.6300 0.0000 0.0000 32027.3466 -65597.8953 311.8775 -65376.1688 -65382.3388 310.1150 322.6967 335.1964 458805.9037 -4.8252 -6.4834 PRESSURE: 630850 5.48244 -20.1397 -189.886 -20.1397 -372.654 42.4249 -189.886 42.4249 -352.5 GPRESSURE: 630850 -110.4 16.7281 -173.785 2.64929 -320.923 -40.5357 -119.206 -33.6727 -219.943 PRESSAVG: 630850 29.7154 -39.8757 15.8777 -39.8757 10.4162 32.9957 15.8777 32.9957 -17.07 GPRESSAVG: 630850 30.0097 -29.0212 22.4484 -47.3092 10.4318 49.3497 22.2339 36.2479 -12.8042 ENERGY: 630850 2885.1133 12345.5962 6534.8869 257.1460 -120880.8684 1461.1527 0.0000 0.0000 31791.0054 -65605.9679 309.5761 -65383.4782 -65386.9713 310.0014 -239.8905 -217.0886 459087.0456 7.6872 9.2124 PRESSURE: 630900 96.518 29.128 -310.509 29.128 66.1134 -172.894 -310.509 -172.894 -197.62 GPRESSURE: 630900 -22.973 69.9265 -276.267 69.1489 119.589 -220.732 -279.349 -65.3924 -66.0591 PRESSAVG: 630900 -2.43734 103.364 -90.6833 103.364 -53.3043 16.8813 -90.6833 16.8813 33.619 GPRESSAVG: 630900 -9.48959 91.771 -87.3111 105.417 -45.7704 6.58328 -99.6913 19.6923 34.0354 ENERGY: 630900 2898.3662 12237.3462 6574.0201 246.2046 -120673.0858 1314.4174 0.0000 0.0000 31857.8747 -65544.8566 310.2272 -65327.9826 -65310.7104 309.4808 -11.6628 10.1856 460142.2680 -7.3742 -7.0749 PRESSURE: 630950 -508.765 206.215 142.988 206.215 290.889 -46.7673 142.988 -46.7673 429.397 GPRESSURE: 630950 -329.148 157.276 34.154 175.102 358.362 -58.772 19.3074 -174.129 270.638 PRESSAVG: 630950 -78.9754 10.3509 -4.68424 10.3509 -9.10005 -180.248 -4.68424 -180.248 -96.5266 GPRESSAVG: 630950 -66.8273 -0.492814 -12.5745 18.2896 -4.29568 -177.32 8.48543 -189.041 -105.237 ENERGY: 630950 2835.9380 12423.5954 6577.7138 280.0486 -120981.2115 1689.3414 0.0000 0.0000 31866.5574 -65308.0169 310.3118 -65081.1318 -65104.2765 309.9910 70.5070 99.9510 459199.7596 -61.5340 -58.7868 WRITING COORDINATES TO DCD FILE AT STEP 631000 WRITING COORDINATES TO RESTART FILE AT STEP 631000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 631000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 631000 -127.247 45.8729 46.059 45.8729 -44.2857 -279.152 46.059 -279.152 -71.0029 GPRESSURE: 631000 -92.8013 82.3435 83.3636 176.457 -37.2658 -263.396 65.0718 -175.365 -75.7911 PRESSAVG: 631000 -14.6177 75.1603 66.707 75.1603 -8.51512 -107.074 66.707 -107.074 49.9278 GPRESSAVG: 631000 -14.0604 80.8071 77.8505 75.7891 -16.997 -113.069 68.9063 -93.5347 54.9654 TIMING: 631000 CPU: 3640.12, 0.0279174/step Wall: 3640.12, 0.0279174/step, 0.938335 hours remaining, 81628 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: 631000 2845.7572 12495.3315 6547.5692 269.0608 -120916.4623 1485.0873 0.0000 0.0000 31935.2806 -65338.3758 310.9810 -65114.7816 -65121.0478 311.0207 -80.8453 -68.6194 459590.6190 8.9316 7.9693 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 631000 PRESSURE: 631050 4.044 -72.3627 -12.0532 -72.3627 -220.92 196.17 -12.0532 196.17 131.821 GPRESSURE: 631050 67.428 -94.4089 -103.822 1.95711 -257.532 106.829 -89.7508 110.149 198.038 PRESSAVG: 631050 -41.3131 44.2674 24.9787 44.2674 -40.9236 -53.6404 24.9787 -53.6404 -29.4332 GPRESSAVG: 631050 -44.9044 61.2944 24.0083 21.7282 -48.5592 -52.2996 17.0238 -60.7772 -21.7024 ENERGY: 631050 2920.9503 12548.9244 6518.2593 256.5458 -120582.7107 1412.8839 0.0000 0.0000 31738.2112 -65186.9359 309.0619 -64966.2311 -64962.9180 310.6465 -28.3515 2.6445 459897.3207 -37.2233 -38.3887 PRESSURE: 631100 -218.745 -47.2307 -252.409 -47.2307 272.743 -119.867 -252.409 -119.867 224.952 GPRESSURE: 631100 -226.483 -215.389 -168.952 6.68502 250.977 -123.621 -344.047 -74.5864 314.59 PRESSAVG: 631100 21.3456 -40.7445 -11.3917 -40.7445 -6.46739 32.3431 -11.3917 32.3431 -0.176702 GPRESSAVG: 631100 13.2813 -62.0404 -9.47634 -31.6161 -2.20492 23.249 -4.25133 41.4605 -5.68539 ENERGY: 631100 2896.3408 12425.1492 6509.3617 275.3004 -120750.6029 1471.5597 0.0000 0.0000 32000.3013 -65172.5898 311.6141 -64949.5336 -64955.2797 310.8673 92.9834 113.0280 459052.4779 4.9005 1.7970 PRESSURE: 631150 -150.344 -290.479 94.5735 -290.479 67.76 340.325 94.5735 340.325 -218.631 GPRESSURE: 631150 -77.8451 -214.141 103.912 -195.112 -45.5095 303.034 45.3886 315.318 -111.137 PRESSAVG: 631150 -60.1098 -49.7083 149.525 -49.7083 92.7262 12.248 149.525 12.248 -2.08423 GPRESSAVG: 631150 -58.3718 -20.9566 158.133 -53.4946 88.6298 28.1721 143.77 0.224523 -1.97829 ENERGY: 631150 2889.4296 12536.9459 6538.9894 268.6032 -120439.9181 1131.8014 0.0000 0.0000 31806.9297 -65267.2188 309.7311 -65044.4995 -65044.9417 310.5865 -100.4049 -78.1638 459591.0583 10.1774 9.4266 PRESSURE: 631200 186.005 529.722 9.5415 529.722 166.059 240.866 9.5415 240.866 -216.897 GPRESSURE: 631200 176.872 509.546 -30.2989 369.59 270.936 377.574 1.78366 96.1446 -254.488 PRESSAVG: 631200 96.704 99.1591 126.408 99.1591 24.7971 98.554 126.408 98.554 2.18734 GPRESSAVG: 631200 107.205 90.3186 106.903 110.945 25.4428 105.298 129.9 93.47 -5.10636 ENERGY: 631200 2846.3122 12550.3496 6565.8386 255.0422 -120619.6151 1248.6549 0.0000 0.0000 31886.1239 -65267.2937 310.5023 -65045.2318 -65043.7371 310.1518 45.0557 64.4400 458689.3512 41.2295 42.5137 PRESSURE: 631250 -183.897 359.351 -66.4678 359.351 -405.623 459.261 -66.4678 459.261 -502.113 GPRESSURE: 631250 -152.27 350.906 -99.1103 365.452 -358.96 435.776 8.35852 488.484 -483.111 PRESSAVG: 631250 18.0296 -8.63135 61.9876 -8.63135 -18.9754 -32.2206 61.9876 -32.2206 -61.4859 GPRESSAVG: 631250 14.0034 -16.0576 74.559 -11.2289 -21.2582 -50.0903 50.4521 -1.86123 -57.798 ENERGY: 631250 2881.4748 12566.1027 6521.5558 264.1134 -120871.3170 1233.7238 0.0000 0.0000 32082.0729 -65322.2737 312.4104 -65099.7611 -65100.3608 311.5401 -363.8776 -331.4469 458482.7065 -20.8106 -21.6843 PRESSURE: 631300 142.632 64.2626 85.0302 64.2626 190.295 -115.048 85.0302 -115.048 -10.1145 GPRESSURE: 631300 103.204 -3.04812 -77.5558 10.3342 277.343 -142.072 34.9803 -24.6959 49.0305 PRESSAVG: 631300 87.9269 3.30675 24.7256 3.30675 -21.307 -45.6279 24.7256 -45.6279 68.8534 GPRESSAVG: 631300 78.7301 0.234889 22.817 3.73616 -12.5291 -39.2246 18.6883 -61.9923 67.8503 ENERGY: 631300 2938.4809 12425.2973 6520.9191 257.9342 -120731.5077 1295.1843 0.0000 0.0000 31972.9855 -65320.7065 311.3481 -65096.8749 -65100.8971 311.5523 107.6043 143.1925 458193.7299 45.1578 44.6838 PRESSURE: 631350 -290.614 -45.5528 141.131 -45.5528 246.148 -57.4621 141.131 -57.4621 -116.63 GPRESSURE: 631350 -174.804 -65.5447 189.09 9.86719 204.266 24.8708 198.298 -66.9093 -119.056 PRESSAVG: 631350 -27.8767 -91.2795 -122.467 -91.2795 4.11055 -78.2721 -122.467 -78.2721 -37.7939 GPRESSAVG: 631350 -17.3739 -69.9538 -114.602 -107.226 -1.9299 -79.9962 -119.983 -74.8417 -42.4874 ENERGY: 631350 2913.4522 12545.9502 6534.9423 267.8649 -120623.6973 1164.1315 0.0000 0.0000 31951.3739 -65245.9823 311.1377 -65022.8581 -65026.4623 311.2395 -53.6987 -29.8646 458647.1088 -20.5200 -20.5971 PRESSURE: 631400 227.969 83.4175 -142.02 83.4175 -163.203 -19.6418 -142.02 -19.6418 -273.966 GPRESSURE: 631400 107.33 109.485 56.9764 4.33846 -106.232 -48.3171 5.48286 28.1854 -112.515 PRESSAVG: 631400 49.2966 53.9193 16.9358 53.9193 111.004 116.059 16.9358 116.059 -31.8404 GPRESSAVG: 631400 36.7405 41.2397 14.6103 70.5641 111.354 112.071 24.9334 113.322 -19.8092 ENERGY: 631400 2921.9348 12511.1550 6539.4186 273.1437 -120732.1632 1257.1475 0.0000 0.0000 31979.1423 -65250.2212 311.4081 -65029.1486 -65024.6794 311.7498 -69.7333 -37.1393 458882.5540 42.8199 42.7618 PRESSURE: 631450 378.968 -287.592 26.3168 -287.592 -527.786 -164.992 26.3168 -164.992 156.778 GPRESSURE: 631450 356.983 -302.944 -27.1847 -146.185 -388.836 -206.208 54.7145 -118.055 80.0335 PRESSAVG: 631450 -50.2475 -32.226 -100.568 -32.226 -4.11355 -63.2353 -100.568 -63.2353 -46.5848 GPRESSAVG: 631450 -46.7732 -29.7102 -97.6 -33.7615 -7.39529 -55.7813 -100.329 -66.8791 -44.6106 ENERGY: 631450 2902.3500 12553.2486 6557.1469 248.4067 -120640.3640 1271.4233 0.0000 0.0000 31918.5830 -65189.2056 310.8184 -64965.4713 -64973.4992 311.7673 2.6530 16.0604 458071.0643 -33.6486 -32.9264 PRESSURE: 631500 42.5775 -46.6884 15.5234 -46.6884 624.587 -136.293 15.5234 -136.293 34.2157 GPRESSURE: 631500 190.325 -11.3668 156.208 -231.686 566.065 -154.887 -97.4263 -181.735 -7.1659 PRESSAVG: 631500 22.8661 -78.5439 -19.6561 -78.5439 8.50762 42.7296 -19.6561 42.7296 -2.71492 GPRESSAVG: 631500 23.3905 -79.8555 -22.0891 -81.1758 15.4877 40.8086 -25.5824 46.4967 -12.139 TIMING: 631500 CPU: 3653.99, 0.0277395/step Wall: 3653.99, 0.0277395/step, 0.928502 hours remaining, 81503 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: 631500 2937.5552 12486.8767 6562.8372 237.5018 -120700.1525 1384.9778 0.0000 0.0000 31893.1918 -65197.2119 310.5711 -64976.0413 -64973.1947 310.5740 233.7934 249.7416 458524.4758 9.5529 8.9131 PRESSURE: 631550 5.01379 -154.486 -12.5343 -154.486 83.1726 244.09 -12.5343 244.09 -100.632 GPRESSURE: 631550 -5.01755 20.5447 35.4381 -64.0512 124.918 217.809 105.165 257.678 -110.145 PRESSAVG: 631550 57.8265 29.3661 -111.853 29.3661 43.3593 73.2903 -111.853 73.2903 3.38987 GPRESSAVG: 631550 51.8281 27.1419 -113.314 25.8223 35.2274 76.0175 -109.828 60.0204 10.7962 ENERGY: 631550 2864.1051 12512.6082 6521.0850 271.7851 -120713.2686 1381.7816 0.0000 0.0000 31954.0527 -65207.8509 311.1638 -64990.0094 -64975.2946 311.3818 -4.1484 3.2516 459464.4369 34.8586 32.6172 PRESSURE: 631600 -515.173 14.6742 -45.636 14.6742 -169.942 28.2932 -45.636 28.2932 -50.448 GPRESSURE: 631600 -468.708 1.05205 -85.5271 -70.4003 -36.2162 186.522 50.415 47.613 -177.843 PRESSAVG: 631600 21.51 131.059 -35.6706 131.059 -38.4948 -40.6254 -35.6706 -40.6254 63.5171 GPRESSAVG: 631600 18.5795 140.326 -45.1921 133.883 -28.4568 -45.9141 -21.9152 -33.8972 59.1864 ENERGY: 631600 2885.2108 12469.0751 6547.6320 267.4251 -120250.9694 1046.7668 0.0000 0.0000 31849.8296 -65185.0301 310.1489 -64964.9921 -64962.8630 310.7857 -245.1876 -227.5891 460334.1486 15.5108 16.4364 PRESSURE: 631650 -407.346 138.566 -71.3987 138.566 -78.396 -29.8991 -71.3987 -29.8991 -275.117 GPRESSURE: 631650 -392.057 109.171 -52.6115 158.577 -115.88 82.8092 34.6718 100.948 -204.673 PRESSAVG: 631650 -98.2753 20.3744 -10.7537 20.3744 1.88081 -87.0875 -10.7537 -87.0875 30.4279 GPRESSAVG: 631650 -101.367 11.6422 -9.67799 11.1356 -6.99708 -90.624 -22.4748 -83.7792 34.1346 ENERGY: 631650 2855.1248 12469.4116 6571.8223 260.4497 -120440.0977 1372.5351 0.0000 0.0000 31951.8197 -64958.9344 311.1420 -64735.3620 -64745.7184 310.8094 -253.6196 -237.5364 460133.2868 -21.9889 -24.7430 PRESSURE: 631700 514.761 -86.1567 264.59 -86.1567 325.018 61.8412 264.59 61.8412 781.281 GPRESSURE: 631700 531.193 -31.9385 177.505 -46.256 400.517 114.891 172.909 -83.1175 740.923 PRESSAVG: 631700 24.5385 25.7826 -37.0305 25.7826 66.0106 -100.458 -37.0305 -100.458 42.0229 GPRESSAVG: 631700 26.8251 36.2208 -42.0592 31.954 72.9154 -88.6289 -41.4595 -103.444 36.3687 ENERGY: 631700 2812.7750 12553.4016 6576.0642 274.2329 -121142.8898 1808.5106 0.0000 0.0000 32212.0315 -64905.8741 313.6759 -64684.3308 -64682.6999 312.6085 540.3531 557.5442 458020.1574 44.1906 45.3697 PRESSURE: 631750 -459.436 -203.459 -74.2612 -203.459 -258.487 -151.878 -74.2612 -151.878 -17.838 GPRESSURE: 631750 -318.115 -142.066 -71.3054 -92.4066 -259.373 -257.811 -222.937 -106.509 -106.338 PRESSAVG: 631750 32.6208 34.7538 -12.729 34.7538 -63.9092 20.4555 -12.729 20.4555 59.3762 GPRESSAVG: 631750 43.0402 46.3006 -8.53777 32.0436 -71.6186 12.5253 -13.0386 35.6867 55.7151 ENERGY: 631750 2951.6685 12568.7818 6542.2346 281.1711 -120459.1259 1206.5539 0.0000 0.0000 32023.8942 -64884.8217 311.8439 -64661.8091 -64666.6696 312.6421 -245.2538 -227.9418 458820.5088 9.3626 9.0456 PRESSURE: 631800 -123.781 169.744 -109.688 169.744 349.315 -64.0363 -109.688 -64.0363 -134.147 GPRESSURE: 631800 -151.061 -11.1552 -57.1685 166.388 381.114 -197.316 -177.936 -15.4527 -81.6484 PRESSAVG: 631800 -48.4358 -55.6517 -84.2909 -55.6517 51.3856 7.39057 -84.2909 7.39057 -138.021 GPRESSAVG: 631800 -50.7342 -77.2025 -91.7793 -62.0825 48.1055 15.6163 -84.0489 -10.4532 -131.258 ENERGY: 631800 2954.6603 12379.4834 6510.7710 256.6884 -120535.3326 1241.5680 0.0000 0.0000 32251.4083 -64940.7532 314.0594 -64719.1416 -64715.3159 312.3686 30.4624 49.4680 459282.0081 -45.0238 -44.6289 PRESSURE: 631850 -20.6644 -128.909 -126.52 -128.909 324.289 -53.5389 -126.52 -53.5389 147.693 GPRESSURE: 631850 59.1205 -236.055 -148.878 -149.711 275.045 12.8613 -148.019 -107.14 204.996 PRESSAVG: 631850 25.8127 -0.601762 -69.5429 -0.601762 -38.4099 -16.7018 -69.5429 -16.7018 -56.0211 GPRESSAVG: 631850 27.5803 -0.509332 -59.7214 -7.03425 -41.7159 -19.5048 -74.6456 -24.4771 -50.3622 ENERGY: 631850 2922.6863 12583.3487 6550.0191 264.0815 -120698.8381 1402.0606 0.0000 0.0000 31967.4808 -65009.1611 311.2945 -64783.6950 -64794.1841 312.3109 150.4391 179.7205 459434.6962 -22.8728 -21.4993 PRESSURE: 631900 -11.3932 2.38737 -101.5 2.38737 -17.7327 -7.2143 -101.5 -7.2143 -302.276 GPRESSURE: 631900 -29.8358 -29.1259 -42.2252 51.2685 10.3863 32.6024 -128.222 -15.6314 -252.9 PRESSAVG: 631900 91.4711 -158.495 -59.9122 -158.495 3.41056 -125.787 -59.9122 -125.787 49.0358 GPRESSAVG: 631900 97.3137 -170.36 -65.7578 -135.93 3.76357 -115.785 -60.1204 -122.544 47.7129 ENERGY: 631900 2866.7589 12424.1249 6509.3645 278.0071 -120825.1380 1505.8893 0.0000 0.0000 32067.9472 -65173.0461 312.2729 -64951.6905 -64949.1108 311.2817 -110.4672 -90.7831 459428.6855 47.9725 49.5967 PRESSURE: 631950 -99.9745 -52.9598 377.465 -52.9598 -115.139 56.4877 377.465 56.4877 -10.2192 GPRESSURE: 631950 -99.1435 -119.052 202.39 14.4111 -65.9685 83.9576 421.186 136.588 40.7869 PRESSAVG: 631950 51.0436 -50.1401 -99.1996 -50.1401 75.668 -18.8429 -99.1996 -18.8429 80.5377 GPRESSAVG: 631950 46.0614 -44.7153 -95.8987 -63.2293 76.5997 -25.2626 -92.9279 -17.4192 80.3319 ENERGY: 631950 2855.5447 12596.9157 6567.7705 278.8378 -120526.6615 1331.5964 0.0000 0.0000 31897.1861 -64998.8103 310.6100 -64778.3147 -64774.7579 311.1883 -75.1108 -41.4417 460023.0413 69.0831 67.6643 WRITING COORDINATES TO DCD FILE AT STEP 632000 WRITING COORDINATES TO RESTART FILE AT STEP 632000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 632000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 632000 -229.309 278.662 6.36931 278.662 -186.408 122.272 6.36931 122.272 -244.479 GPRESSURE: 632000 -126.915 263.389 -28.2393 199.794 -199.266 216.699 5.12947 8.62017 -284.639 PRESSAVG: 632000 51.3865 -23.7736 12.9293 -23.7736 -51.4619 14.5793 12.9293 14.5793 -42.3848 GPRESSAVG: 632000 53.3974 -20.028 15.8196 -20.5173 -48.2784 17.0264 4.95596 4.63896 -45.7792 TIMING: 632000 CPU: 3667.99, 0.0279943/step Wall: 3667.99, 0.0279943/step, 0.933143 hours remaining, 81634 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: 632000 2912.5358 12423.1415 6555.1228 267.7638 -120736.2178 1421.9253 0.0000 0.0000 32114.0141 -65041.7145 312.7215 -64821.1882 -64814.0608 312.1974 -220.0654 -203.6064 460350.9037 -14.1534 -13.5534 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 632000 PRESSURE: 632050 125.581 -99.6536 -9.93 -99.6536 477.382 -176.332 -9.93 -176.332 72.0422 GPRESSURE: 632050 241.039 -124.631 -20.5476 -60.211 515 -182.444 251.587 -154.165 33.1721 PRESSAVG: 632050 -45.7699 -81.3446 98.3122 -81.3446 -62.3617 6.5155 98.3122 6.5155 34.5542 GPRESSAVG: 632050 -48.8981 -80.6747 102.056 -86.1392 -70.5368 5.81598 95.1894 16.1161 37.7324 ENERGY: 632050 2827.4720 12521.0631 6577.4524 273.1064 -120791.2727 1528.9804 0.0000 0.0000 31992.4497 -65070.7487 311.5377 -64847.8618 -64850.8643 310.9006 225.0018 263.0704 459953.6714 -24.5258 -27.2342 PRESSURE: 632100 -8.46707 -6.35079 -242.133 -6.35079 -249.101 -63.3739 -242.133 -63.3739 161.471 GPRESSURE: 632100 -114.511 -6.77554 -182.992 -31.2659 -46.0552 -106.516 -130.466 -122.88 102.989 PRESSAVG: 632100 13.9334 -105.595 -34.8471 -105.595 4.74666 -76.2124 -34.8471 -76.2124 -24.8115 GPRESSAVG: 632100 15.2645 -106.233 -47.2965 -112.353 0.615214 -75.1784 -35.8861 -68.7806 -26.2049 ENERGY: 632100 2922.7760 12592.7060 6534.6129 273.8941 -120979.9694 1502.3286 0.0000 0.0000 32055.0097 -65098.6422 312.1469 -64875.0576 -64876.5208 310.7876 -32.0322 -19.1922 459708.4435 -2.0438 -3.4418 PRESSURE: 632150 381.006 -92.8593 -54.3486 -92.8593 310.953 -60.1177 -54.3486 -60.1177 186.535 GPRESSURE: 632150 345.403 42.2808 -117.209 -108.338 170.711 30.5745 7.67498 -42.8295 416.888 PRESSAVG: 632150 -24.7774 -30.4757 -23.7278 -30.4757 -31.6147 12.3209 -23.7278 12.3209 -41.1853 GPRESSAVG: 632150 -29.9026 -18.5597 -11.9993 -30.4124 -26.3261 19.2765 -24.6627 11.964 -37.6111 ENERGY: 632150 2883.5907 12363.8741 6608.9679 286.4558 -120683.4737 1402.3508 0.0000 0.0000 31996.9069 -65141.3274 311.5811 -64916.5163 -64924.0949 310.7702 292.8313 311.0006 460052.0907 -32.5258 -31.2799 PRESSURE: 632200 452.27 -53.5406 -212.002 -53.5406 -211.635 -195.445 -212.002 -195.445 1.5871 GPRESSURE: 632200 461.592 -8.83929 -198.329 -106.598 -127.089 -133.173 -32.3402 -155.236 -21.5394 PRESSAVG: 632200 31.4957 -142.304 -19.8421 -142.304 -32.6833 -48.0968 -19.8421 -48.0968 -14.0655 GPRESSAVG: 632200 41.7693 -149.597 -19.7522 -140.46 -40.2215 -62.479 -35.7203 -36.9336 -16.9452 ENERGY: 632200 2850.8082 12636.1428 6575.2030 252.3986 -120915.0642 1550.9659 0.0000 0.0000 31874.7226 -65174.8230 310.3913 -64949.1513 -64956.9796 311.3218 80.7409 104.3211 459494.1108 -5.0844 -5.1325 PRESSURE: 632250 390.839 28.7705 131.873 28.7705 336.229 70.3735 131.873 70.3735 397.341 GPRESSURE: 632250 374.877 12.9748 133.158 -45.4262 342.646 -66.9649 223.636 135.342 453.922 PRESSAVG: 632250 52.1033 1.51805 -90.3579 1.51805 91.1401 38.7215 -90.3579 38.7215 -52.5562 GPRESSAVG: 632250 47.1064 7.88031 -95.2054 -0.143022 88.4099 49.8552 -69.6413 30.5214 -50.2921 ENERGY: 632250 2900.3057 12476.4348 6518.6319 263.2540 -121164.0837 1708.5390 0.0000 0.0000 32057.5351 -65239.3833 312.1715 -65018.2400 -65008.0544 311.5302 374.8028 390.4817 459325.6925 30.2290 28.4081 PRESSURE: 632300 -505.289 62.467 -252.497 62.467 -58.5137 82.3947 -252.497 82.3947 -199.727 GPRESSURE: 632300 -371.008 66.3512 -77.5223 158.527 -152.049 87.0613 -388.465 87.4417 -149.725 PRESSAVG: 632300 17.7509 -43.3956 27.6072 -43.3956 9.38658 -101.318 27.6072 -101.318 51.4752 GPRESSAVG: 632300 15.0442 -55.876 27.0474 -37.2855 9.9175 -106.845 12.9341 -100.14 49.5655 ENERGY: 632300 2863.7711 12489.5926 6545.5643 270.0252 -121036.5241 1683.5655 0.0000 0.0000 31972.5949 -65211.4104 311.3443 -64989.8771 -64987.0412 310.6759 -254.5099 -224.2604 460442.3051 26.2042 24.8424 PRESSURE: 632350 -42.9059 113.706 -23.8262 113.706 369.593 -195.336 -23.8262 -195.336 500.272 GPRESSURE: 632350 -79.4223 61.2489 17.2902 179.862 346.025 -177.406 -21.0605 -119.521 585.415 PRESSAVG: 632350 -7.1526 -35.9706 -17.4761 -35.9706 -18.3906 -58.0679 -17.4761 -58.0679 -83.6766 GPRESSAVG: 632350 -6.53018 -13.4848 -10.2088 -50.4836 -21.8803 -46.6225 -6.87434 -69.568 -76.7796 ENERGY: 632350 2851.3124 12496.1827 6513.3109 253.5142 -120979.9110 1705.1920 0.0000 0.0000 31875.3062 -65285.0926 310.3970 -65061.9783 -65067.5326 310.1356 275.6528 284.0057 460774.6177 -36.4066 -35.0634 PRESSURE: 632400 386.674 -99.9192 199.332 -99.9192 254.436 -232.96 199.332 -232.96 264.728 GPRESSURE: 632400 325.9 -93.0427 314.787 -62.049 336.059 -315.426 6.56054 -102.698 336.678 PRESSAVG: 632400 29.1591 38.6917 125.449 38.6917 88.7444 4.2609 125.449 4.2609 49.2547 GPRESSAVG: 632400 20.5465 33.5832 131.194 42.5617 92.3282 -3.89578 120.79 19.3648 49.0985 ENERGY: 632400 2816.8512 12641.2915 6494.5144 252.8488 -120851.2494 1490.3256 0.0000 0.0000 31769.9461 -65385.4718 309.3710 -65162.9094 -65164.6993 310.3073 301.9461 332.8791 460747.8826 55.7194 53.9911 PRESSURE: 632450 324.019 -167.91 -207.692 -167.91 219.856 -97.9048 -207.692 -97.9048 351.174 GPRESSURE: 632450 327.523 -147.551 -170.399 -222.791 260.717 -10.3943 -181.745 -297.47 384.543 PRESSAVG: 632450 -121.612 -31.5297 -83.3815 -31.5297 -153.751 -29.7239 -83.3815 -29.7239 -8.20286 GPRESSAVG: 632450 -120.688 -43.9121 -93.9502 -22.5815 -156.465 -40.8002 -70.7763 -26.1573 -7.3293 ENERGY: 632450 2893.3823 12514.1054 6502.0137 268.8665 -120746.9887 1426.4885 0.0000 0.0000 31797.5393 -65344.5931 309.6397 -65120.5999 -65130.7078 309.9028 298.3494 324.2611 460534.8087 -94.5219 -94.8276 PRESSURE: 632500 -541.175 165.945 -184.545 165.945 -332.781 -59.6281 -184.545 -59.6281 -225.531 GPRESSURE: 632500 -359.273 68.4817 -76.3738 212.84 -250.813 -83.3605 -153.281 93.794 -402.688 PRESSAVG: 632500 22.8298 -34.4603 -66.4802 -34.4603 -46.1692 -86.6837 -66.4802 -86.6837 70.963 GPRESSAVG: 632500 23.891 -28.1978 -60.455 -43.8454 -36.5694 -83.0529 -65.2794 -99.1074 60.9897 TIMING: 632500 CPU: 3681.85, 0.0277218/step Wall: 3681.85, 0.0277218/step, 0.920211 hours remaining, 81505 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: 632500 2911.8244 12475.0744 6533.0896 252.2879 -120914.7315 1494.6627 0.0000 0.0000 31999.0466 -65248.7459 311.6019 -65023.8116 -65033.8649 311.5901 -366.4954 -337.5915 460777.9502 15.8746 16.1038 PRESSURE: 632550 -5.95036 -43.024 284.833 -43.024 475.438 393.617 284.833 393.617 -90.3677 GPRESSURE: 632550 -13.525 -156.179 294.137 -59.2744 436.846 294.261 257.746 372.056 38.508 PRESSAVG: 632550 19.1105 50.1711 -7.3938 50.1711 16.7794 -24.4528 -7.3938 -24.4528 108.318 GPRESSAVG: 632550 14.536 56.5962 -6.44594 48.8976 15.3015 -26.0604 -6.32238 -25.3859 114.424 ENERGY: 632550 2854.5155 12496.1155 6540.5984 271.9022 -120718.3840 1549.7462 0.0000 0.0000 31744.3634 -65261.1428 309.1219 -65038.9556 -65038.3571 311.0835 126.3735 153.9430 459902.1505 48.0691 48.0872 PRESSURE: 632600 96.0445 -14.6493 226.364 -14.6493 -372 -193.289 226.364 -193.289 -487.825 GPRESSURE: 632600 -84.9419 -74.4998 38.7389 -28.8162 -246.691 -230.711 242.916 -78.3305 -354.916 PRESSAVG: 632600 -62.0461 10.8572 103.14 10.8572 32.6363 19.6555 103.14 19.6555 -13.7348 GPRESSAVG: 632600 -60.9987 9.11879 92.1403 20.1338 34.6695 16.1114 99.8206 24.6988 -16.3758 ENERGY: 632600 2852.3779 12544.1435 6517.4778 254.4024 -120746.3270 1358.0311 0.0000 0.0000 31945.9636 -65273.9309 311.0850 -65051.5075 -65051.8593 310.4254 -254.5937 -228.8498 460464.6722 -14.3815 -14.2350 PRESSURE: 632650 253.867 -226.362 -156.446 -226.362 -284.031 263.799 -156.446 263.799 -183.689 GPRESSURE: 632650 343.021 -147.875 -101.423 -203.636 -292.782 175.491 -115.948 204.459 -194.839 PRESSAVG: 632650 -27.1717 -27.3041 97.7436 -27.3041 -36.0351 -129.523 97.7436 -129.523 67.7711 GPRESSAVG: 632650 -19.1437 -34.502 102.933 -28.928 -38.5503 -135.048 94.8877 -129.648 61.0616 ENERGY: 632650 2824.2397 12490.2765 6521.1386 262.4991 -120557.0358 1411.8616 0.0000 0.0000 31774.7205 -65272.2998 309.4175 -65052.8493 -65042.8974 310.1248 -71.2842 -48.1999 460539.0586 1.5214 1.1225 PRESSURE: 632700 320.229 -147.085 -45.1044 -147.085 322.277 3.80392 -45.1044 3.80392 178.383 GPRESSURE: 632700 265.336 -173.483 -58.7933 -193.283 426.388 -44.0466 54.4632 105.461 186.692 PRESSAVG: 632700 14.1636 -89.5554 145.351 -89.5554 73.8053 46.7697 145.351 46.7697 11.7772 GPRESSAVG: 632700 12.9769 -79.1383 138.906 -100.803 79.0044 56.2394 165.066 45.9636 13.0488 ENERGY: 632700 2830.1666 12383.7436 6463.5874 268.2600 -120845.0424 1565.5426 0.0000 0.0000 32133.2136 -65200.5286 312.9084 -64980.4573 -64973.7838 310.6776 273.6298 292.8053 459873.5905 33.2487 35.0100 PRESSURE: 632750 -226.547 265.202 183.437 265.202 120.418 57.288 183.437 57.288 306.248 GPRESSURE: 632750 -111.664 370.951 81.9224 198.753 174.034 145.673 167.394 142.894 235.937 PRESSAVG: 632750 16.2629 68.9013 -29.0509 68.9013 -26.6384 -45.9845 -29.0509 -45.9845 115.496 GPRESSAVG: 632750 13.3575 68.8095 -25.2191 71.2101 -26.3571 -37.3418 -37.5136 -56.7364 109.936 ENERGY: 632750 2886.5528 12412.1223 6509.9130 257.9354 -120686.2473 1474.0266 0.0000 0.0000 31853.1174 -65292.5798 310.1809 -65071.5975 -65065.9778 310.4500 66.7064 99.4358 460515.5185 35.0402 32.3122 PRESSURE: 632800 -247.017 -73.7643 -98.5001 -73.7643 446.9 -116.136 -98.5001 -116.136 218.864 GPRESSURE: 632800 -72.384 47.8 87.7662 -19.2878 247.27 -155.666 -146.161 -155.604 289.917 PRESSAVG: 632800 -11.9712 -123.12 18.8223 -123.12 11.5558 17.6101 18.8223 17.6101 -59.2331 GPRESSAVG: 632800 0.204886 -132.76 32.3287 -115.029 -8.8508 10.1551 6.84564 29.655 -53.6213 ENERGY: 632800 2897.6932 12436.2637 6467.8755 268.6136 -120713.4494 1403.6890 0.0000 0.0000 31816.7011 -65422.6133 309.8263 -65197.0297 -65208.4593 310.0626 139.5825 154.9344 460333.4072 -19.8828 -20.7557 PRESSURE: 632850 -99.3394 -225.89 -58.4901 -225.89 -67.6565 -90.7753 -58.4901 -90.7753 -351.681 GPRESSURE: 632850 -159.117 -254.054 5.59019 -180.209 48.2861 -28.6222 -7.83679 -211.645 -356.922 PRESSAVG: 632850 6.79033 -60.9545 -7.42977 -60.9545 34.4474 -18.7743 -7.42977 -18.7743 -48.9064 GPRESSAVG: 632850 -6.99147 -54.6287 -13.137 -67.1873 54.0933 -15.1596 -2.16812 -20.3576 -45.809 ENERGY: 632850 2878.0661 12352.7660 6527.6227 251.1105 -120857.5505 1443.8637 0.0000 0.0000 32050.9427 -65353.1787 312.1073 -65128.5982 -65136.9610 310.8911 -172.8923 -155.9178 460828.3024 -2.5562 0.4309 PRESSURE: 632900 371.342 238.637 -108.009 238.637 271.228 107.356 -108.009 107.356 493.966 GPRESSURE: 632900 468.312 204.258 -36.8513 108.316 300.629 272.266 -116.972 -41.4628 438.506 PRESSAVG: 632900 -32.4906 -106.231 -24.9962 -106.231 135.277 6.23445 -24.9962 6.23445 -69.7607 GPRESSAVG: 632900 -25.484 -106.458 -29.6905 -107.244 136.988 11.4779 -26.8134 -3.74929 -80.8145 ENERGY: 632900 2902.1026 12499.8980 6561.4088 263.0100 -120861.7481 1538.1248 0.0000 0.0000 31816.4073 -65280.7966 309.8234 -65058.6801 -65058.0690 310.7558 378.8453 402.4826 460910.2037 11.0086 10.2297 PRESSURE: 632950 -149.658 -94.5392 96.4276 -94.5392 162.133 -44.4364 96.4276 -44.4364 -59.2762 GPRESSURE: 632950 -159.864 -86.4119 87.4247 98.211 153.296 4.17847 168.614 -44.6533 53.5157 PRESSAVG: 632950 -81.8903 -128.839 -93.2119 -128.839 53.8804 -54.1697 -93.2119 -54.1697 -44.2171 GPRESSAVG: 632950 -82.2256 -123.578 -79.7917 -122.469 39.6091 -54.9987 -96.5046 -41.5126 -36.5306 ENERGY: 632950 2940.0890 12524.7192 6546.1220 264.1021 -120991.9687 1676.2154 0.0000 0.0000 31859.4455 -65181.2755 310.2425 -64958.6862 -64960.2051 310.5532 -15.6003 15.6493 460916.7083 -24.0757 -26.3824 PRESSURE: 633000 64.7135 93.8622 451.839 93.8622 -229.968 -220.259 451.839 -220.259 29.6412 GPRESSURE: 633000 30.6192 135.953 466.369 260.282 -109.886 -139.479 320.012 -89.255 19.1413 PRESSAVG: 633000 -31.8881 115.492 59.9328 115.492 -46.2107 16.7665 59.9328 16.7665 -0.534588 GPRESSAVG: 633000 -30.2343 112.008 52.7042 125.625 -39.7554 23.3843 64.0741 8.84604 -9.38113 TIMING: 633000 CPU: 3695.82, 0.0279422/step Wall: 3695.82, 0.0279422/step, 0.923646 hours remaining, 81678 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: 633000 2877.3176 12429.2808 6553.1550 275.8020 -120861.7655 1500.7842 0.0000 0.0000 31952.7306 -65272.6954 311.1509 -65047.8291 -65053.6856 311.1345 -45.2044 -20.0418 460725.3893 -26.2111 -26.4569 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 633000 WRITING COORDINATES TO DCD FILE AT STEP 633000 WRITING COORDINATES TO RESTART FILE AT STEP 633000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 633000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 633050 6.55867 198.799 -248.346 198.799 93.8579 -72.92 -248.346 -72.92 594.957 GPRESSURE: 633050 60.3006 179.405 -278.488 60.2601 160.865 -123.986 -257.021 -98.1797 522.499 PRESSAVG: 633050 0.935659 -60.8334 -18.7268 -60.8334 66.1957 -111.069 -18.7268 -111.069 3.62745 GPRESSAVG: 633050 -0.42219 -51.8204 -5.73417 -75.8299 59.9428 -127.41 -31.4248 -103.322 8.87195 ENERGY: 633050 2857.3939 12544.6056 6481.2783 250.2848 -120826.4952 1404.8336 0.0000 0.0000 31983.8267 -65304.2723 311.4537 -65083.1547 -65075.6147 311.1285 231.7913 247.8882 460053.5286 23.5863 22.7975 PRESSURE: 633100 -354.932 -307.437 181.157 -307.437 391.354 210.403 181.157 210.403 -405.936 GPRESSURE: 633100 -429.042 -155.353 176.985 -204.135 421.668 137.997 273.646 186.182 -277.624 PRESSAVG: 633100 -101.26 -105.259 -15.4863 -105.259 37.7799 -32.683 -15.4863 -32.683 28.8605 GPRESSAVG: 633100 -101.819 -108.073 -29.6617 -98.721 45.9119 -17.5438 -9.59845 -44.5478 25.3928 ENERGY: 633100 2873.3634 12455.8169 6584.0109 273.8692 -120667.2004 1313.5788 0.0000 0.0000 31823.4410 -65343.1202 309.8919 -65119.8566 -65121.0482 310.3010 -123.1717 -94.9995 460882.1116 -11.5399 -10.1714 PRESSURE: 633150 246.374 209.311 16.3431 209.311 -5.62823 104.624 16.3431 104.624 -429.82 GPRESSURE: 633150 209.512 220.717 -8.53138 129.263 58.9385 34.8932 77.1748 164.971 -390.276 PRESSAVG: 633150 43.5111 -4.50025 122.646 -4.50025 64.0935 81.261 122.646 81.261 -35.4896 GPRESSAVG: 633150 45.9426 -21.7885 123.946 -2.65765 58.0733 72.2578 129.565 83.7941 -36.42 ENERGY: 633150 2867.7856 12478.8635 6538.0479 262.8246 -120592.2235 1271.0935 0.0000 0.0000 31774.1987 -65399.4096 309.4124 -65176.5164 -65180.3136 309.7132 -63.0248 -40.6085 460443.1729 24.0383 22.5319 PRESSURE: 633200 -123.536 -34.7538 98.0071 -34.7538 -231.221 -129.996 98.0071 -129.996 40.1328 GPRESSURE: 633200 -55.9217 90.0497 119.097 -134.548 -170.753 -153.352 62.2263 -164.94 55.2655 PRESSAVG: 633200 16.1242 -132.204 -25.2366 -132.204 -30.6826 -31.4944 -25.2366 -31.4944 -30.0202 GPRESSAVG: 633200 18.2547 -125.269 -26.3525 -123.814 -38.8287 -40.9263 -23.8641 -29.6966 -22.0344 ENERGY: 633200 2926.8998 12403.2059 6494.3296 252.9070 -120576.1106 1231.6378 0.0000 0.0000 31906.8270 -65360.3035 310.7039 -65139.2147 -65142.2010 310.0696 -104.8746 -57.1363 460883.9692 -14.8595 -14.2028 PRESSURE: 633250 -310.474 125.02 70.2152 125.02 -518.765 -89.7809 70.2152 -89.7809 -145.783 GPRESSURE: 633250 -217.965 97.0004 100.243 67.0201 -360.465 -6.03906 93.058 -92.0983 -280.406 PRESSAVG: 633250 -40.0762 -62.7955 62.9847 -62.7955 30.5602 -12.8604 62.9847 -12.8604 -65.6243 GPRESSAVG: 633250 -35.3621 -68.6144 67.9388 -66.04 38.1592 -2.91215 62.7223 -18.115 -72.8901 ENERGY: 633250 2866.9008 12485.3504 6566.3565 264.5594 -120762.6142 1505.2589 0.0000 0.0000 31634.5471 -65439.6411 308.0525 -65219.3900 -65216.7436 309.5325 -325.0072 -286.2789 460824.0440 -25.0468 -23.3644 PRESSURE: 633300 198.028 -124.974 21.859 -124.974 253.162 231.358 21.859 231.358 905.402 GPRESSURE: 633300 197.406 -48.7185 -156.266 -56.3429 273.342 282.584 89.0836 184.515 941.419 PRESSAVG: 633300 -1.2682 -47.2796 63.2851 -47.2796 -40.8733 -118.402 63.2851 -118.402 -9.76495 GPRESSAVG: 633300 -4.03423 -51.6168 62.7443 -44.5254 -39.6141 -123.956 59.7541 -129.608 -5.06516 ENERGY: 633300 2842.3781 12310.0259 6538.3756 261.5235 -120581.2571 1368.7361 0.0000 0.0000 31825.7990 -65434.4189 309.9149 -65213.4695 -65214.7098 309.3752 452.1975 470.7222 460313.1071 -17.3021 -16.2378 PRESSURE: 633350 -309.618 147.169 -154.541 147.169 -498.998 -87.1622 -154.541 -87.1622 -120.563 GPRESSURE: 633350 -318.551 210.484 98.4262 139.955 -427.812 4.63576 -119.591 -95.691 -149.488 PRESSAVG: 633350 -69.6118 73.2268 -14.6631 73.2268 -6.93193 -90.0515 -14.6631 -90.0515 -14.6643 GPRESSAVG: 633350 -69.702 77.207 -3.16064 67.707 -5.49252 -84.8169 -25.352 -91.097 -17.7559 ENERGY: 633350 2906.9364 12432.8355 6486.7197 266.0446 -120685.7291 1261.3801 0.0000 0.0000 31937.9059 -65393.9069 311.0065 -65175.3412 -65167.9115 309.7114 -309.7262 -298.6172 461156.4006 -30.4027 -30.9835 PRESSURE: 633400 78.5057 323.712 137.823 323.712 239.431 -333.185 137.823 -333.185 311.205 GPRESSURE: 633400 99.7682 336.332 214.676 215.961 320.273 -387.081 156.739 -213.045 249.121 PRESSAVG: 633400 -19.0755 -6.79069 -41.1066 -6.79069 -35.9695 -55.3375 -41.1066 -55.3375 -61.0538 GPRESSAVG: 633400 -16.6971 -2.95794 -39.3815 0.511111 -40.3126 -62.6467 -24.3905 -41.8675 -63.8347 ENERGY: 633400 2820.0591 12538.3660 6534.9250 274.8185 -120533.6112 1462.9674 0.0000 0.0000 31586.9617 -65315.5134 307.5891 -65094.5956 -65097.2498 309.4145 209.7139 223.0543 461796.7242 -38.6996 -40.2815 PRESSURE: 633450 -130.779 106.084 -0.940956 106.084 -161.341 -16.5023 -0.940956 -16.5023 -682.586 GPRESSURE: 633450 -75.9093 116.031 59.0442 -82.511 -221.126 -136.186 -80.533 -33.3685 -575.538 PRESSAVG: 633450 13.1452 -24.6602 102.21 -24.6602 -83.3144 -150.596 102.21 -150.596 58.1989 GPRESSAVG: 633450 10.6502 -25.2915 90.0116 -31.0578 -81.4697 -151.822 80.5901 -156.233 58.1287 ENERGY: 633450 2893.5425 12455.6731 6520.9241 243.2202 -120633.6755 1459.8883 0.0000 0.0000 31773.5636 -65286.8638 309.4062 -65062.6495 -65076.5208 309.3085 -324.9020 -290.8577 462004.2326 -3.9901 -4.2303 PRESSURE: 633500 222.04 -41.9428 39.4381 -41.9428 160.489 -244.264 39.4381 -244.264 318.339 GPRESSURE: 633500 242.2 -78.9161 100.144 -34.5357 139.947 -106.63 29.6641 -340.449 431.016 PRESSAVG: 633500 -26.9123 -81.6372 59.2524 -81.6372 34.1158 -134.722 59.2524 -134.722 28.7596 GPRESSAVG: 633500 -31.7501 -93.3768 60.1969 -80.8803 30.1317 -130.158 73.7908 -132.563 34.2119 TIMING: 633500 CPU: 3709.7, 0.0277639/step Wall: 3709.7, 0.0277639/step, 0.913896 hours remaining, 81494 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: 633500 2868.2125 12518.0808 6558.8392 265.0711 -120862.7245 1755.3936 0.0000 0.0000 31765.1424 -65131.9849 309.3242 -64910.1042 -64914.8599 310.4714 233.6228 271.0540 460707.8174 11.9877 10.8645 PRESSURE: 633550 -106.537 -132.925 -244.22 -132.925 -71.813 -76.1367 -244.22 -76.1367 272.297 GPRESSURE: 633550 2.42488 15.7283 -344.224 -169.849 -50.7787 -111.101 -111.14 20.8359 172.144 PRESSAVG: 633550 8.94918 -78.1493 -127.793 -78.1493 40.8751 -134.857 -127.793 -134.857 -25.8703 GPRESSAVG: 633550 10.8565 -76.5656 -123.05 -63.932 44.5207 -127.691 -127.705 -138.11 -34.652 ENERGY: 633550 2937.8369 12304.4835 6568.3462 287.8281 -120953.7800 1645.5834 0.0000 0.0000 31977.5349 -65232.1670 311.3924 -65013.6742 -65004.2278 311.3755 31.3157 41.2635 461260.1404 7.9846 6.9084 PRESSURE: 633600 -113.03 -167.244 -183.175 -167.244 -470.43 -6.00635 -183.175 -6.00635 -180.817 GPRESSURE: 633600 -61.7677 -28.3548 -300.267 -255.355 -392.03 68.7324 -222.966 -81.4152 -280.33 PRESSAVG: 633600 -11.4494 48.5222 -109.169 48.5222 -18.3689 73.789 -109.169 73.789 47.9974 GPRESSAVG: 633600 -6.85311 51.0524 -111.655 38.9281 -17.3053 64.9745 -106.879 71.4703 46.6534 ENERGY: 633600 2977.5597 12292.3404 6545.7110 284.0390 -120660.2650 1295.3623 0.0000 0.0000 32063.9135 -65201.3391 312.2336 -64983.1782 -64972.4965 311.1298 -254.7589 -244.7091 462019.0496 6.0597 7.4983 PRESSURE: 633650 107.962 -168.843 35.7296 -168.843 197.923 67.5774 35.7296 67.5774 48.1388 GPRESSURE: 633650 200.009 -97.0146 39.979 -188.334 325.953 93.6179 -60.0097 78.0339 -43.6663 PRESSAVG: 633650 -64.9329 -10.0605 -18.4016 -10.0605 32.5782 -25.9833 -18.4016 -25.9833 25.6382 GPRESSAVG: 633650 -71.6823 -15.1299 -7.39985 -6.26817 35.6159 -11.1998 -32.82 -37.2105 28.8485 ENERGY: 633650 2868.5259 12298.6808 6557.7417 261.5356 -120620.8919 1575.0652 0.0000 0.0000 31817.4500 -65241.8927 309.8336 -65021.2416 -65014.6412 310.9358 118.0080 160.7655 460911.2370 -2.2388 -2.4060 PRESSURE: 633700 303.484 -144.733 -78.8619 -144.733 126.241 -268.006 -78.8619 -268.006 182.794 GPRESSURE: 633700 365.378 -168.151 -95.4014 10.5991 129.701 -374.329 15.7912 -86.4384 183.725 PRESSAVG: 633700 41.4412 -57.5035 2.3114 -57.5035 32.3403 6.79237 2.3114 6.79237 35.8856 GPRESSAVG: 633700 47.8046 -49.1183 -0.76078 -54.6951 34.669 0.721029 14.4701 16.7253 29.6409 ENERGY: 633700 2841.7314 12389.1242 6603.4877 278.0842 -120463.0312 1321.0689 0.0000 0.0000 31748.5435 -65280.9914 309.1626 -65060.4729 -65057.6432 309.4463 204.1731 226.2679 460764.9956 36.5557 37.3715 PRESSURE: 633750 -40.8085 -187.909 -34.2497 -187.909 -46.9136 -160.758 -34.2497 -160.758 -121.056 GPRESSURE: 633750 -87.4419 -123.94 34.9167 -216.023 -16.7706 49.8391 -52.1142 -182.988 -81.3186 PRESSAVG: 633750 -130.778 -73.1021 -24.8625 -73.1021 -42.6463 58.6954 -24.8625 58.6954 -102.252 GPRESSAVG: 633750 -133.213 -74.1668 -14.0159 -77.7007 -46.2254 55.2657 -36.2273 66.2152 -94.2484 ENERGY: 633750 2893.1813 12501.1063 6566.2060 267.6479 -120762.8571 1398.8618 0.0000 0.0000 31920.2963 -65215.5574 310.8351 -64993.1681 -64999.1587 310.7662 -69.5926 -61.8437 459466.7742 -91.8921 -91.2289 PRESSURE: 633800 -59.0142 -163.881 22.2465 -163.881 -286.281 -132.8 22.2465 -132.8 -474.323 GPRESSURE: 633800 -83.2081 -137.515 -37.1712 -87.065 -328.659 -20.973 134.104 -313.183 -326.056 PRESSAVG: 633800 31.3471 -126.558 111.261 -126.558 1.69912 -23.7267 111.261 -23.7267 69.6364 GPRESSAVG: 633800 31.115 -126.447 97.1416 -121.367 2.0999 -18.2683 121.211 -25.0058 72.0549 ENERGY: 633800 2854.7800 12356.2204 6539.5025 262.3908 -120671.4523 1228.8977 0.0000 0.0000 32111.7624 -65317.8985 312.6995 -65098.7115 -65095.1322 311.3824 -273.2059 -245.9745 460228.1332 34.2275 35.0899 PRESSURE: 633850 -195.258 289.981 -198.681 289.981 -146.134 -183.962 -198.681 -183.962 -251.992 GPRESSURE: 633850 -145.44 288.645 -224.662 123.846 -159.761 -145.875 -34.787 -163.089 -181.722 PRESSAVG: 633850 -33.0568 -20.8857 19.3359 -20.8857 32.9711 -91.3126 19.3359 -91.3126 -35.0138 GPRESSAVG: 633850 -31.5383 -7.60646 19.9097 -27.4977 36.6172 -95.1631 18.1422 -91.4184 -36.3601 ENERGY: 633850 2869.0811 12370.2624 6579.0348 264.6382 -120518.6873 1280.5725 0.0000 0.0000 31859.0338 -65296.0644 310.2385 -65069.5005 -65092.3332 310.5776 -197.7944 -162.3077 460469.1461 -11.6998 -10.4271 PRESSURE: 633900 -43.6057 -111.757 -102.861 -111.757 -108.285 -96.5676 -102.861 -96.5676 532.243 GPRESSURE: 633900 65.473 -136.822 -125.078 -174.804 -118.825 9.99646 -89.6187 -216.693 478.03 PRESSAVG: 633900 -2.99019 -41.6408 48.7888 -41.6408 25.7467 2.99908 48.7888 2.99908 31.5985 GPRESSAVG: 633900 0.415335 -48.889 49.661 -36.9814 17.1931 3.76037 46.4198 11.6902 29.5503 ENERGY: 633900 2871.4137 12453.4126 6641.7668 264.7644 -120935.9038 1524.7889 0.0000 0.0000 31942.5046 -65237.2528 311.0513 -65016.1870 -65016.7290 311.1142 126.7841 141.5591 458596.0622 18.1183 15.7196 PRESSURE: 633950 -23.9081 62.2523 158.532 62.2523 179.386 113.435 158.532 113.435 293.14 GPRESSURE: 633950 33.4507 52.9498 196.251 151.39 165.885 -8.58266 191.809 73.0048 336.65 PRESSAVG: 633950 30.6734 -133.595 -35.6098 -133.595 20.8976 -68.4406 -35.6098 -68.4406 -35.6719 GPRESSAVG: 633950 33.732 -142.17 -34.7023 -121.097 25.3435 -60.1558 -36.6281 -77.0346 -37.4547 ENERGY: 633950 2788.2207 12543.2343 6540.0353 291.4029 -120751.2544 1379.5719 0.0000 0.0000 31882.8485 -65325.9408 310.4704 -65107.1586 -65097.4339 310.8256 149.5393 178.6617 458861.5552 5.2997 7.2069 WRITING COORDINATES TO DCD FILE AT STEP 634000 WRITING COORDINATES TO RESTART FILE AT STEP 634000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 634000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 634000 -128.519 -147.65 51.7129 -147.65 295.969 -400.741 51.7129 -400.741 -24.8607 GPRESSURE: 634000 -158.189 -75.5321 11.9868 -50.2375 344.388 -323.66 72.6493 -184.762 42.5939 PRESSAVG: 634000 -37.2489 -86.5787 -15.2852 -86.5787 57.7368 22.568 -15.2852 22.568 50.7006 GPRESSAVG: 634000 -33.7152 -78.736 -13.9262 -101.494 50.3567 18.1921 -11.9985 29.789 48.9311 TIMING: 634000 CPU: 3723.74, 0.028066/step Wall: 3723.74, 0.028066/step, 0.919941 hours remaining, 81636 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: 634000 2937.2390 12461.7347 6556.9964 261.4740 -120488.1120 1197.8964 0.0000 0.0000 31828.4899 -65244.2817 309.9411 -65023.6665 -65022.6733 310.7285 47.5298 76.2643 459105.0868 23.7295 21.8575 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 634000 PRESSURE: 634050 -387.395 102.93 140.313 102.93 386.149 -222.137 140.313 -222.137 138.676 GPRESSURE: 634050 -390.724 -93.081 117.865 103.494 429.228 -190.532 160.943 -217.323 186.802 PRESSAVG: 634050 58.3634 -87.5502 31.944 -87.5502 -42.7794 -23.2236 31.944 -23.2236 -97.5444 GPRESSAVG: 634050 46.3137 -91.38 32.602 -82.9444 -36.7687 -25.1513 32.7958 -18.0831 -97.1398 ENERGY: 634050 2868.7768 12428.3648 6552.0647 255.1944 -120490.1582 1322.4095 0.0000 0.0000 31761.2546 -65302.0934 309.2863 -65082.6826 -65077.4294 310.7408 45.8100 75.1020 459194.8605 -27.3201 -29.1982 PRESSURE: 634100 49.7811 -382.605 18.6966 -382.605 102.29 -163.857 18.6966 -163.857 -116.671 GPRESSURE: 634100 -7.23835 -153.706 97.1985 -447.841 113.957 -203.493 -56.7199 -72.5436 -13.6131 PRESSAVG: 634100 -59.4849 -31.2786 29.9081 -31.2786 -79.6267 -80.9192 29.9081 -80.9192 -13.7414 GPRESSAVG: 634100 -57.1629 -26.7596 26.7616 -27.9042 -75.7201 -75.979 37.0028 -78.7105 -10.2838 ENERGY: 634100 2800.4215 12418.8455 6519.9399 248.5902 -120543.2323 1294.5857 0.0000 0.0000 31941.8795 -65318.9701 311.0452 -65098.8517 -65098.9625 310.3011 11.8002 31.0353 459259.9566 -50.9510 -47.7223 PRESSURE: 634150 260.643 89.7667 89.1856 89.7667 -2.94273 -157.78 89.1856 -157.78 54.785 GPRESSURE: 634150 269.721 185.012 42.496 102.301 -25.6399 -119.317 139.438 -194.209 111.788 PRESSAVG: 634150 -72.1417 -137.121 47.7896 -137.121 81.2701 -37.7683 47.7896 -37.7683 -43.4478 GPRESSAVG: 634150 -66.4886 -130.565 43.9542 -141.757 80.4275 -48.817 47.5275 -40.0113 -45.734 ENERGY: 634150 2882.4343 12446.9332 6513.3675 255.2947 -120577.6571 1458.4707 0.0000 0.0000 31770.9422 -65250.2144 309.3807 -65027.7566 -65034.3835 310.2797 104.1619 118.6229 460020.3041 -11.4398 -10.5983 PRESSURE: 634200 43.1009 37.1431 220.741 37.1431 -286.378 -95.0137 220.741 -95.0137 -483.325 GPRESSURE: 634200 19.7092 127.961 82.2866 -21.3263 -231.558 -127.295 333.207 -100.41 -460.459 PRESSAVG: 634200 15.4716 171.274 40.5819 171.274 76.4658 -132.168 40.5819 -132.168 4.73862 GPRESSAVG: 634200 14.2554 169.132 59.9994 175.151 86.5831 -131.682 39.3963 -138.891 0.863959 ENERGY: 634200 2907.1369 12409.4319 6523.8854 237.2654 -120827.9131 1436.9444 0.0000 0.0000 31995.9104 -65317.3387 311.5714 -65102.4786 -65080.6704 310.6293 -242.2009 -224.1026 459831.8136 32.2253 33.9008 PRESSURE: 634250 2.78532 -169.742 92.5348 -169.742 286.202 246.337 92.5348 246.337 63.2337 GPRESSURE: 634250 238.872 -265.009 96.2334 -103.773 170.038 195.587 -34.9632 62.4233 36.2933 PRESSAVG: 634250 -57.4041 28.4734 5.59568 28.4734 39.4209 57.6974 5.59568 57.6974 -29.5967 GPRESSAVG: 634250 -60.262 40.2408 -9.24765 12.8307 29.671 54.0126 6.14349 57.1994 -19.4663 ENERGY: 634250 2851.2056 12321.9149 6550.3503 281.8882 -120530.2610 1420.1002 0.0000 0.0000 31769.8464 -65334.9555 309.3700 -65115.2621 -65112.0297 310.7496 117.4069 148.4010 459506.9590 -15.8600 -16.6858 PRESSURE: 634300 -512.352 133.325 -22.1328 133.325 -63.8878 426.958 -22.1328 426.958 701.207 GPRESSURE: 634300 -560.42 -73.5464 -48.1272 179.909 107.361 488.253 43.7666 366.068 594.147 PRESSAVG: 634300 -37.1492 -53.4438 -53.0536 -53.4438 32.9904 13.179 -53.0536 13.179 96.7621 GPRESSAVG: 634300 -37.9881 -65.4459 -46.826 -39.4123 43.124 21.3017 -51.1553 3.03525 94.1527 ENERGY: 634300 2896.1787 12400.7896 6568.3133 262.5508 -120448.3807 1254.6888 0.0000 0.0000 31814.7991 -65251.0603 309.8078 -65030.1364 -65036.6931 310.3417 41.6557 47.0292 460159.8393 30.8677 33.0962 PRESSURE: 634350 -196.658 -14.8209 128.646 -14.8209 -423.115 -221.941 128.646 -221.941 -220.024 GPRESSURE: 634350 -230.83 -16.3815 53.1692 -123.663 -283.554 -83.3509 203.063 -227.394 -260.557 PRESSAVG: 634350 -20.5125 -33.1291 28.3147 -33.1291 -30.4535 34.4022 28.3147 34.4022 59.8129 GPRESSAVG: 634350 -19.2153 -28.9765 27.9482 -40.5978 -22.4695 34.7606 34.3118 38.8174 56.9336 ENERGY: 634350 2934.7520 12252.9213 6510.5192 266.8819 -120448.8832 1244.9670 0.0000 0.0000 32139.7911 -65099.0507 312.9725 -64880.2055 -64876.5739 309.3291 -279.9322 -258.3138 459839.1050 2.9490 5.0829 LDB: TIME 3741.13 LOAD: AVG 2.57262 MAX 2.70539 PROXIES: TOTAL 426 MAXPE 7 MAXPATCH 8 None 0.660084 LDB: TIME 3741.13 LOAD: AVG 2.57262 MAX 2.62397 PROXIES: TOTAL 446 MAXPE 9 MAXPATCH 9 Refine 0.660084 PRESSURE: 634400 -226.608 -117.53 3.2534 -117.53 160.246 -93.4352 3.2534 -93.4352 313.923 GPRESSURE: 634400 -69.0468 74.9614 2.1574 -201.478 55.7695 -130.616 42.8961 -232.172 348.457 PRESSAVG: 634400 80.8793 -61.2688 -10.2644 -61.2688 -30.6636 6.33736 -10.2644 6.33736 -51.3993 GPRESSAVG: 634400 83.2193 -48.6468 -2.14884 -53.9278 -27.5991 6.87867 -26.2253 9.06496 -51.4074 ENERGY: 634400 2817.1833 12345.5277 6535.1717 255.2511 -120428.0696 1409.9584 0.0000 0.0000 31834.9125 -65230.0650 310.0036 -65012.6630 -65001.6010 310.7319 82.5205 111.7265 459625.8594 -0.3946 1.4042 PRESSURE: 634450 137.725 -170.474 33.2867 -170.474 -136.164 -102.418 33.2867 -102.418 44.8962 GPRESSURE: 634450 90.4274 -189.718 -53.1784 -131.569 -63.2727 -128.083 -3.58128 -122.745 119.6 PRESSAVG: 634450 -49.3525 -107.563 -17.3924 -107.563 -25.9081 57.858 -17.3924 57.858 46.9574 GPRESSAVG: 634450 -43.8877 -110.653 -37.1747 -109.001 -29.0545 53.0991 -4.78538 65.8187 49.0307 ENERGY: 634450 2916.0699 12464.7767 6491.4281 251.0784 -120807.3589 1486.2645 0.0000 0.0000 31946.6441 -65251.0971 311.0916 -65030.8160 -65033.9928 310.6954 15.4857 48.9181 459600.4049 -9.4344 -7.9705 PRESSURE: 634500 333.801 95.0087 -50.6288 95.0087 40.2103 132.188 -50.6288 132.188 -328.837 GPRESSURE: 634500 316.34 56.1997 52.9912 6.44847 125.14 234.771 89.2972 -97.8184 -324.443 PRESSAVG: 634500 39.5791 -20.0105 -3.90848 -20.0105 -15.6755 -53.9922 -3.90848 -53.9922 -70.4694 GPRESSAVG: 634500 41.6988 -24.8482 3.05386 -15.9198 -12.8379 -59.8531 -2.2171 -57.4569 -67.4154 TIMING: 634500 CPU: 3737.78, 0.0280779/step Wall: 3737.78, 0.0280779/step, 0.916431 hours remaining, 81537 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: 634500 2874.1725 12406.4692 6520.7967 271.2798 -120712.7404 1480.6605 0.0000 0.0000 31850.4165 -65308.9453 310.1546 -65088.4946 -65087.6419 310.4498 15.0579 39.0122 459136.7964 -15.5219 -12.8515 PRESSURE: 634550 -414.012 -8.44774 4.66844 -8.44774 228.036 -132.798 4.66844 -132.798 129.392 GPRESSURE: 634550 -307.491 47.26 121.802 77.5905 186.001 -150.943 130.425 -189.795 142.668 PRESSAVG: 634550 -57.7767 12.6949 79.7383 12.6949 -4.15797 -17.489 79.7383 -17.489 -3.1348 GPRESSAVG: 634550 -61.6495 17.7346 68.2392 15.0125 -5.96073 -11.1116 83.7047 -24.6481 3.14547 ENERGY: 634550 2855.4381 12361.5149 6555.8654 251.8785 -120564.2872 1271.6410 0.0000 0.0000 32017.5998 -65250.3494 311.7826 -65030.2025 -65029.4616 310.8328 -18.8611 7.0594 458738.1410 -21.6898 -21.4882 PRESSURE: 634600 99.0131 91.1334 139.702 91.1334 161.312 -145.977 139.702 -145.977 42.8523 GPRESSURE: 634600 114.536 33.8982 81.6198 224.165 259.149 -76.8225 214.229 -103.906 33.748 PRESSAVG: 634600 -86.4004 -11.173 36.4154 -11.173 25.5205 -39.5989 36.4154 -39.5989 2.28853 GPRESSAVG: 634600 -85.4155 -15.0418 41.1801 -14.7793 35.4993 -37.2062 35.4836 -34.6231 2.58613 ENERGY: 634600 2863.0502 12363.2195 6553.3404 255.8104 -120511.3432 1202.6741 0.0000 0.0000 31996.0755 -65277.1732 311.5730 -65058.1988 -65050.0706 310.5534 101.0593 135.8110 458962.6077 -19.5304 -15.7767 PRESSURE: 634650 -53.7419 220.694 104.785 220.694 161.897 -91.1094 104.785 -91.1094 -399.21 GPRESSURE: 634650 168.733 132.878 71.7207 148.42 71.6032 25.2391 95.3415 3.4033 -451.742 PRESSAVG: 634650 -21.1244 -92.204 74.8644 -92.204 -32.1655 77.3738 74.8644 77.3738 -57.7137 GPRESSAVG: 634650 -23.5436 -91.2211 83.1118 -80.7793 -32.4059 84.2297 73.6361 74.4925 -61.5233 ENERGY: 634650 2904.0789 12423.0859 6527.4176 251.5466 -120570.5444 1319.0654 0.0000 0.0000 31870.8946 -65274.4553 310.3540 -65055.1959 -65049.3539 310.4563 -97.0184 -70.4687 458662.5898 -37.0012 -39.1576 PRESSURE: 634700 169.291 -347.362 188.058 -347.362 -166.623 -254.414 188.058 -254.414 -123.321 GPRESSURE: 634700 242.842 -336.883 215.065 -387.948 -225.478 -168.825 121.048 -414.927 -57.7005 PRESSAVG: 634700 -55.4466 74.1805 76.7136 74.1805 19.157 -115.144 76.7136 -115.144 -44.0796 GPRESSAVG: 634700 -47.4094 61.3355 70.1434 65.7414 4.19507 -114.663 72.9894 -118.249 -34.7983 ENERGY: 634700 2862.3893 12365.9545 6527.9876 235.4709 -120544.6428 1259.8138 0.0000 0.0000 32011.9797 -65281.0471 311.7279 -65064.6985 -65048.0518 311.3512 -40.2179 -13.4456 458157.9666 -26.7897 -26.0042 PRESSURE: 634750 -228.76 -381.917 -80.7259 -381.917 -526.779 -123.132 -80.7259 -123.132 -113.194 GPRESSURE: 634750 -285.032 -251.968 -72.2423 -225.141 -345.731 -220.365 79.2338 -93.0687 -113.006 PRESSAVG: 634750 51.038 3.81261 11.8153 3.81261 -27.9601 -111.591 11.8153 -111.591 106.822 GPRESSAVG: 634750 35.9812 26.5673 14.9811 -1.3087 -14.5851 -117.355 24.0509 -116.402 103.377 ENERGY: 634750 2973.7500 12446.4480 6573.2601 252.4096 -120721.0732 1382.7929 0.0000 0.0000 31866.9652 -65225.4475 310.3157 -65001.6891 -65017.6465 310.1692 -289.5776 -247.9228 457758.7537 43.2999 41.5910 PRESSURE: 634800 -180.707 43.8437 265.839 43.8437 126.357 22.0168 265.839 22.0168 -410.2 GPRESSURE: 634800 -79.1689 133.236 305.815 -84.4906 142.242 29.5011 149.207 46.9702 -403.624 PRESSAVG: 634800 9.21798 37.7871 -12.1495 37.7871 -4.22696 59.9739 -12.1495 59.9739 87.5849 GPRESSAVG: 634800 17.7327 27.2929 -14.8293 45.0867 -3.09081 64.6171 -10.8019 73.5382 88.7906 ENERGY: 634800 2889.8526 12354.7723 6528.6398 267.5442 -120438.5533 1199.9194 0.0000 0.0000 31854.9667 -65342.8582 310.1989 -65120.2242 -65126.8114 310.5612 -154.8501 -113.5168 458696.4892 30.8586 34.4775 PRESSURE: 634850 -145.645 -140.982 -51.8582 -140.982 73.3122 -137.579 -51.8582 -137.579 60.198 GPRESSURE: 634850 -172.646 -61.9348 -5.33198 -436.742 43.2164 -125.821 -18.8381 -268.506 108.703 PRESSAVG: 634850 -18.3987 -28.0305 82.5608 -28.0305 -1.06773 -176.508 82.5608 -176.508 42.6919 GPRESSAVG: 634850 -16.9946 -34.2103 75.7406 -31.2309 -2.14469 -178.878 86.3326 -183.533 41.527 ENERGY: 634850 2850.5492 12433.4508 6593.8584 254.9453 -120743.4072 1274.0644 0.0000 0.0000 31958.1596 -65378.3795 311.2038 -65158.1287 -65156.3088 309.7793 -4.0448 -6.9089 458235.1903 7.7418 7.4626 PRESSURE: 634900 -321.62 -191.916 110.935 -191.916 27.8131 -71.6865 110.935 -71.6865 297.163 GPRESSURE: 634900 -159.523 -170.044 235.171 -39.0098 91.6109 -59.1016 133.705 11.4687 196.044 PRESSAVG: 634900 -28.7484 -120.196 38.7484 -120.196 42.6035 -3.31586 38.7484 -3.31586 36.4382 GPRESSAVG: 634900 -32.0224 -115.632 46.5237 -128.784 39.8776 4.68561 36.13 -4.02821 42.8933 ENERGY: 634900 2920.5011 12400.5249 6540.3117 262.0419 -120611.2875 1313.1321 0.0000 0.0000 31799.4758 -65375.3000 309.6585 -65158.7944 -65144.0479 309.6165 1.1187 42.7106 458886.2573 16.7644 16.9162 PRESSURE: 634950 10.9209 117.417 231.761 117.417 -187.964 -51.2885 231.761 -51.2885 49.6663 GPRESSURE: 634950 8.71934 78.6018 186.537 137.793 -201.212 76.2115 51.0554 -61.8304 58.6859 PRESSAVG: 634950 -33.9263 -101.989 -11.6894 -101.989 -39.2517 25.9334 -11.6894 25.9334 -69.2543 GPRESSAVG: 634950 -34.6879 -92.2722 -21.0937 -93.4036 -30.1148 16.8588 -9.66281 30.1682 -73.1328 ENERGY: 634950 2887.5282 12496.3445 6550.8069 286.3044 -120677.8677 1398.4340 0.0000 0.0000 31622.4649 -65435.9847 307.9348 -65217.1898 -65210.5320 308.8526 -42.4588 -44.6024 459415.6034 -47.4775 -45.9785 WRITING COORDINATES TO DCD FILE AT STEP 635000 WRITING COORDINATES TO RESTART FILE AT STEP 635000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 635000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 635000 217.86 56.4583 262.539 56.4583 575.316 -78.8293 262.539 -78.8293 207.252 GPRESSURE: 635000 232.117 -19.4263 342.473 115.937 583.173 -115.87 207.113 -2.40681 246.193 PRESSAVG: 635000 -14.4005 17.5689 126.901 17.5689 0.990457 -65.8013 126.901 -65.8013 12.2863 GPRESSAVG: 635000 -19.5775 -0.202045 140.317 22.4375 -3.60893 -66.9488 115.325 -62.2329 17.7069 TIMING: 635000 CPU: 3751.86, 0.0281784/step Wall: 3751.86, 0.0281784/step, 0.915798 hours remaining, 81698 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: 635000 2774.9522 12567.9301 6515.6995 272.7237 -120838.8636 1379.0503 0.0000 0.0000 31953.9309 -65374.5769 311.1626 -65156.2917 -65148.3647 309.5704 333.4761 353.8278 458849.4823 -0.3746 -1.8265 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 635000 PRESSURE: 635050 -195.323 309.382 132.791 309.382 143.478 126.574 132.791 126.574 90.029 GPRESSURE: 635050 -107.932 304.067 162.752 275.056 217.825 217.986 287.844 104.488 67.9684 PRESSAVG: 635050 -154.522 -47.0475 156.346 -47.0475 -9.14797 -41.9282 156.346 -41.9282 -35.646 GPRESSAVG: 635050 -146.161 -40.3511 151.563 -47.2629 -7.81131 -43.2739 164.997 -32.0837 -37.432 ENERGY: 635050 2877.3511 12333.6499 6562.0394 260.7495 -120703.4580 1449.1496 0.0000 0.0000 31847.3966 -65373.1220 310.1252 -65152.1625 -65150.9698 310.1391 12.7280 59.2870 459401.0866 -66.4387 -63.8014 PRESSURE: 635100 -396.897 135.609 -98.4712 135.609 -203.305 -63.0846 -98.4712 -63.0846 96.7249 GPRESSURE: 635100 -369.583 113.58 -167.305 294.43 -134.118 -168.219 -94.1493 -73.4434 100.672 PRESSAVG: 635100 -73.9952 134.389 -31.5414 134.389 7.13028 38.9944 -31.5414 38.9944 85.388 GPRESSAVG: 635100 -80.7957 129.515 -43.2263 141.867 8.8353 31.1936 -31.2331 32.3412 92.0021 ENERGY: 635100 2900.8062 12424.5896 6558.4383 270.0482 -120750.2469 1390.6348 0.0000 0.0000 32048.4415 -65157.2884 312.0829 -64935.1342 -64939.0883 310.3364 -167.8256 -134.3430 459505.2699 6.1744 6.6806 PRESSURE: 635150 -156.542 -47.4837 -19.7917 -47.4837 -13.936 385.702 -19.7917 385.702 206.711 GPRESSURE: 635150 -165.685 -172.205 94.2363 -101.77 79.7787 315.868 50.9507 271.788 159.196 PRESSAVG: 635150 102.356 32.5119 -53.3168 32.5119 -65.6493 49.4015 -53.3168 49.4015 53.842 GPRESSAVG: 635150 103.546 40.5438 -46.3092 21.499 -67.8829 38.3334 -60.1283 50.3909 48.0601 ENERGY: 635150 2906.8423 12513.7311 6555.5704 275.5395 -120412.4229 1310.8414 0.0000 0.0000 31676.3556 -65173.5426 308.4596 -64949.1567 -64961.4091 310.1294 12.0776 24.4299 460002.2513 30.1830 27.9079 PRESSURE: 635200 -32.8484 50.7948 163.008 50.7948 166.841 42.4587 163.008 42.4587 -421.515 GPRESSURE: 635200 -66.0322 183.776 248.745 33.3017 182.691 107.048 98.7916 105.696 -296.752 PRESSAVG: 635200 -92.3161 46.4387 38.326 46.4387 16.5882 -3.17654 38.326 -3.17654 -24.9265 GPRESSAVG: 635200 -86.9293 38.7744 45.4181 56.6543 15.741 9.16231 42.6776 -7.86581 -28.2573 ENERGY: 635200 2843.2246 12371.0190 6554.7181 261.4733 -120698.2365 1270.8467 0.0000 0.0000 32158.3908 -65238.5641 313.1536 -65015.7812 -65017.9568 310.6151 -95.8409 -60.0311 459203.0060 -33.5515 -33.1485 PRESSURE: 635250 -161.019 -334.145 268.598 -334.145 -397.268 -301.296 268.598 -301.296 180.03 GPRESSURE: 635250 -12.733 -352.182 294.047 -217.997 -305 -334.532 201.32 -192.103 41.2152 PRESSAVG: 635250 -39.5435 -37.0247 100.395 -37.0247 -23.1885 -49.5291 100.395 -49.5291 101.145 GPRESSAVG: 635250 -41.543 -29.4279 97.2434 -40.9218 -20.135 -44.0101 104.944 -48.6463 97.8652 ENERGY: 635250 2931.7517 12530.3297 6550.2242 286.5585 -120698.9412 1301.3093 0.0000 0.0000 31860.5513 -65238.2166 310.2533 -65017.1513 -65010.2486 311.0930 -126.0856 -92.1727 459051.6416 12.8044 12.0624 PRESSURE: 635300 -267.31 42.5503 250.011 42.5503 -40.9937 226.427 250.011 226.427 -198.822 GPRESSURE: 635300 -248.452 43.2199 316.07 15.1719 -57.7024 263.041 235.499 117.814 -109.102 PRESSAVG: 635300 -9.65307 -135.712 106.475 -135.712 7.94851 -36.4347 106.475 -36.4347 95.9741 GPRESSAVG: 635300 -5.7625 -134.425 99.9132 -125.58 0.885985 -36.1774 96.0691 -35.7232 101.332 ENERGY: 635300 2918.3314 12543.8774 6560.9756 273.3684 -120503.6522 1095.1417 0.0000 0.0000 31864.5303 -65247.4272 310.2920 -65022.3410 -65029.2686 310.5838 -169.0421 -138.4188 458212.5562 31.4232 32.1518 PRESSURE: 635350 157.108 -216.627 -32.0581 -216.627 160.074 213.559 -32.0581 213.559 -4.18406 GPRESSURE: 635350 172.892 34.4606 84.9436 -251.93 193.938 250.986 -0.69882 -4.9293 -37.1691 PRESSAVG: 635350 -107.631 -91.0152 66.9577 -91.0152 -60.1718 15.3912 66.9577 15.3912 -100.032 GPRESSAVG: 635350 -112.126 -92.9807 67.7782 -94.296 -55.6991 2.01182 64.2651 14.807 -99.6604 ENERGY: 635350 2878.6633 12532.9232 6574.0651 266.9887 -120528.5968 1117.6271 0.0000 0.0000 31947.5124 -65210.8170 311.1001 -64989.0676 -64983.9319 310.5739 104.3327 109.8871 458848.7260 -89.2784 -89.1618 PRESSURE: 635400 -260.455 141.864 181.525 141.864 109.07 -132.408 181.525 -132.408 261.208 GPRESSURE: 635400 -133.941 170.421 194.693 200.31 131.475 -138.911 89.3908 -322.638 207.075 PRESSAVG: 635400 -30.1768 26.6203 93.6237 26.6203 28.7856 37.9531 93.6237 37.9531 55.4766 GPRESSAVG: 635400 -26.1434 12.8152 99.1497 34.3753 19.0178 46.4613 97.1405 35.3199 60.2311 ENERGY: 635400 2858.1814 12501.3693 6585.7883 259.6006 -120831.9088 1453.6997 0.0000 0.0000 31848.2472 -65325.0225 310.1335 -65102.2423 -65099.1672 309.9193 36.6075 68.2034 459293.2042 18.0285 17.7019 PRESSURE: 635450 60.2053 -341.971 -117.782 -341.971 108.432 -117.024 -117.782 -117.024 112.849 GPRESSURE: 635450 81.5281 -335.605 -56.7071 -222.831 93.5583 -202.22 -83.4908 -28.3043 190.014 PRESSAVG: 635450 -39.4498 71.6309 12.5834 71.6309 -50.1154 -66.9293 12.5834 -66.9293 69.7072 GPRESSAVG: 635450 -36.8724 78.6615 11.7842 70.6281 -54.7126 -67.1681 23.2787 -55.2425 72.4655 ENERGY: 635450 2839.0483 12478.8160 6507.7048 265.6407 -120706.6041 1384.5759 0.0000 0.0000 31883.9466 -65346.8718 310.4811 -65125.1753 -65122.7846 310.3315 93.8287 121.7000 459634.6276 -6.6193 -6.3732 PRESSURE: 635500 281.967 136.853 -54.4216 136.853 -319.977 -25.9951 -54.4216 -25.9951 -108.148 GPRESSURE: 635500 345.847 -81.5699 22.6627 164.536 -331.204 30.7761 -2.53084 -100.218 -104.071 PRESSAVG: 635500 66.7849 2.67275 -40.0151 2.67275 -37.0875 -154.679 -40.0151 -154.679 -43.5346 GPRESSAVG: 635500 68.6156 0.186715 -43.7838 8.81827 -31.5561 -153.749 -38.85 -162.156 -44.3138 TIMING: 635500 CPU: 3766.08, 0.0284375/step Wall: 3766.08, 0.0284375/step, 0.920271 hours remaining, 81571 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: 635500 2883.9493 12449.4422 6511.0773 255.5228 -120455.4872 1102.9263 0.0000 0.0000 31742.2330 -65510.3364 309.1011 -65287.8309 -65286.7449 309.8603 -48.7197 -29.8095 459308.0298 -4.6124 -2.4181 PRESSURE: 635550 -261.007 78.4988 34.2619 78.4988 197.247 144.647 34.2619 144.647 -225.682 GPRESSURE: 635550 -196.818 56.2247 195.045 28.8747 143.176 129.658 209.707 176.735 -158.03 PRESSAVG: 635550 16.617 70.2936 5.42053 70.2936 -16.6392 30.9559 5.42053 30.9559 -28.2319 GPRESSAVG: 635550 16.3192 64.4647 9.31939 64.4105 -22.9965 19.1055 14.4219 31.1027 -25.8089 ENERGY: 635550 2964.1478 12422.6829 6495.9496 256.6811 -120606.5071 1364.9398 0.0000 0.0000 31690.0245 -65412.0814 308.5927 -65185.5287 -65201.9899 309.3314 -96.4807 -70.5571 458369.8615 -9.4180 -10.8288 PRESSURE: 635600 381.402 -354.57 239.125 -354.57 -687.269 -48.6447 239.125 -48.6447 -109.508 GPRESSURE: 635600 317.989 -321.769 188.177 -225.223 -626.698 110.947 226.318 -43.6161 -49.9221 PRESSAVG: 635600 1.00006 -0.897984 17.5263 -0.897984 -75.8378 39.485 17.5263 39.485 3.3447 GPRESSAVG: 635600 0.951992 2.31542 17.8533 -2.53326 -72.8771 63.0238 9.33631 39.3016 5.30936 ENERGY: 635600 2910.0500 12535.0800 6566.8145 270.7823 -120634.8286 1130.0929 0.0000 0.0000 31810.3246 -65411.6842 309.7642 -65187.5133 -65196.5842 310.3504 -138.4581 -119.5437 459522.5093 -23.8310 -22.2052 PRESSURE: 635650 -110.026 56.4838 4.07098 56.4838 -317.243 -15.4933 4.07098 -15.4933 -82.2721 GPRESSURE: 635650 -136.115 48.6208 72.6794 77.8863 -328.56 -63.2111 -65.9737 -53.4905 1.82513 PRESSAVG: 635650 53.0346 51.4607 207.517 51.4607 -32.5271 38.6818 207.517 38.6818 -34.5575 GPRESSAVG: 635650 56.9344 60.104 204.146 47.9863 -33.8592 19.22 196.674 41.4382 -37.0544 ENERGY: 635650 2951.0219 12462.3798 6569.1170 278.3587 -120958.1040 1396.4787 0.0000 0.0000 31909.3705 -65391.3774 310.7287 -65166.3346 -65178.4063 310.9747 -169.8472 -154.2834 459577.8469 -4.6833 -4.6597 PRESSURE: 635700 21.4491 -186.679 -256.294 -186.679 -215.208 -172.283 -256.294 -172.283 25.3406 GPRESSURE: 635700 87.1918 -256.559 -109.255 -163.514 -171.186 -73.3675 -436.196 -216.328 -41.3527 PRESSAVG: 635700 -37.4885 10.7297 66.1026 10.7297 43.2962 -95.626 66.1026 -95.626 -32.0421 GPRESSAVG: 635700 -45.4267 -6.64814 72.7988 10.9378 42.1644 -88.9455 74.949 -102.246 -29.26 ENERGY: 635700 2880.4717 12502.8141 6560.5111 264.3242 -120988.1269 1527.5056 0.0000 0.0000 31926.5612 -65325.9390 310.8961 -65103.1780 -65105.0330 310.9066 -56.1394 -41.7824 459593.8306 -8.7448 -10.8408 PRESSURE: 635750 189.023 -77.5903 177.259 -77.5903 11.0273 -53.1579 177.259 -53.1579 -160.747 GPRESSURE: 635750 168.842 60.2278 112.085 -115.031 63.0819 -21.7228 74.306 -76.5407 -81.1034 PRESSAVG: 635750 114.59 -54.7935 133.369 -54.7935 14.6793 -5.31504 133.369 -5.31504 34.7984 GPRESSAVG: 635750 117.114 -48.9819 126.793 -46.6755 10.1118 -9.32281 138.264 0.922002 38.4622 ENERGY: 635750 2873.0167 12429.3681 6558.2465 239.1705 -120896.7640 1498.5368 0.0000 0.0000 31902.4384 -65395.9871 310.6612 -65176.5431 -65167.3153 310.8714 13.1013 50.2735 460024.5705 54.6892 55.2292 PRESSURE: 635800 322.903 120.461 -35.0095 120.461 -349.909 -14.1087 -35.0095 -14.1087 -115.769 GPRESSURE: 635800 251.712 73.6195 -11.5292 145.382 -162.524 105.791 134.564 -202.935 -146.493 PRESSAVG: 635800 -7.22978 -74.4701 -46.5322 -74.4701 -77.0166 -80.6613 -46.5322 -80.6613 -6.94369 GPRESSAVG: 635800 -14.541 -66.4078 -49.3995 -85.3053 -70.265 -81.894 -37.6356 -77.9399 -1.74775 ENERGY: 635800 2866.6549 12523.8014 6494.6288 255.8273 -121095.8010 1550.3955 0.0000 0.0000 31925.3983 -65479.0947 310.8847 -65257.3721 -65252.9670 309.7126 -47.5918 -19.1016 460268.2479 -30.3967 -28.8512 PRESSURE: 635850 -549.668 114.904 127.67 114.904 23.816 265.388 127.67 265.388 -271.703 GPRESSURE: 635850 -451.31 200.175 68.1384 -19.2071 35.4511 202.9 55.8261 126.225 -323.632 PRESSAVG: 635850 -13.2321 47.1184 -14.9057 47.1184 -68.2531 -35.1401 -14.9057 -35.1401 -20.8184 GPRESSAVG: 635850 -6.08099 44.6878 -19.0994 49.7082 -69.439 -36.8083 -17.5463 -44.3333 -26.8291 ENERGY: 635850 2893.1691 12384.7522 6514.6860 250.5218 -120773.9030 1276.5443 0.0000 0.0000 31952.7892 -65501.4403 311.1515 -65280.6418 -65273.2874 310.1581 -265.8515 -246.4969 460306.2981 -34.1012 -34.1163 PRESSURE: 635900 31.9385 12.6164 120.488 12.6164 215.858 46.5205 120.488 46.5205 -345.728 GPRESSURE: 635900 -40.8942 79.9064 33.3738 55.3911 319.684 15.3795 110.701 13.2312 -326.222 PRESSAVG: 635900 72.057 0.901219 12.4819 0.901219 97.0936 -84.6413 12.4819 -84.6413 0.603464 GPRESSAVG: 635900 72.8635 -2.21976 17.9795 -1.01117 99.4919 -78.3405 -7.55993 -74.8021 -0.125643 ENERGY: 635900 2918.5600 12456.7023 6524.9327 269.5800 -121004.5252 1582.4790 0.0000 0.0000 31751.7734 -65500.4978 309.1940 -65280.8696 -65267.8767 309.2392 -32.6438 -15.8106 459992.0244 56.5847 57.4099 PRESSURE: 635950 -246.785 80.9092 -7.12073 80.9092 -305.172 -247.656 -7.12073 -247.656 65.302 GPRESSURE: 635950 -116.241 244.912 -53.7439 48.6623 -377.459 -265.13 35.3949 -188.16 79.8505 PRESSAVG: 635950 -46.5021 -16.4699 -64.6582 -16.4699 -88.9521 -119.066 -64.6582 -119.066 -51.8314 GPRESSAVG: 635950 -49.4874 -5.22069 -70.0194 -11.04 -82.335 -122.457 -48.5135 -113.117 -52.2549 ENERGY: 635950 2940.9612 12415.3343 6501.3352 255.9979 -120806.4868 1472.3998 0.0000 0.0000 31594.7409 -65625.7175 307.6649 -65404.3859 -65399.8421 309.4242 -162.2183 -137.9497 460964.1057 -62.4285 -61.3591 WRITING COORDINATES TO DCD FILE AT STEP 636000 WRITING COORDINATES TO RESTART FILE AT STEP 636000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 636000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 636000 138.836 62.9012 144.638 62.9012 -41.1708 -210.048 144.638 -210.048 83.5514 GPRESSURE: 636000 108.542 50.8697 266.834 46.4437 60.5049 -223.645 133.332 -192.097 99.2095 PRESSAVG: 636000 5.17626 -9.88069 0.34939 -9.88069 -66.5005 -7.64107 0.34939 -7.64107 -29.2878 GPRESSAVG: 636000 3.06299 -8.7597 -0.395344 -16.6054 -74.756 2.04639 -7.32143 -12.1677 -31.2914 TIMING: 636000 CPU: 3780.22, 0.0282773/step Wall: 3780.22, 0.0282773/step, 0.911158 hours remaining, 81589 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: 636000 2961.9325 12449.4599 6520.2917 281.4091 -120885.4176 1569.9501 0.0000 0.0000 31622.3524 -65480.0218 307.9337 -65259.6048 -65254.5463 309.4833 60.4056 89.4189 460984.7952 -30.2040 -34.3282 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 636000 PRESSURE: 636050 -170.944 66.9275 -4.67728 66.9275 -492.206 -1.2265 -4.67728 -1.2265 -556.787 GPRESSURE: 636050 -151.773 1.14581 -1.94691 -14.3937 -406.177 -74.118 97.8997 -50.855 -535.327 PRESSAVG: 636050 88.4461 -54.2108 -55.5938 -54.2108 -66.6837 24.9834 -55.5938 24.9834 -31.5752 GPRESSAVG: 636050 82.1222 -61.6177 -43.5522 -46.2788 -59.9398 20.0116 -46.8126 38.9946 -33.1028 ENERGY: 636050 2937.7774 12447.2265 6553.8876 259.2816 -120928.3762 1447.0815 0.0000 0.0000 31810.1454 -65472.9763 309.7624 -65249.1926 -65256.0775 310.5737 -406.6458 -364.4256 461044.6564 -3.2709 -3.6401 PRESSURE: 636100 97.4762 59.91 190.119 59.91 -215.986 81.7268 190.119 81.7268 -17.5992 GPRESSURE: 636100 176.92 34.9127 148.021 111.244 -206.031 81.5162 187.148 -110.877 -41.7065 PRESSAVG: 636100 -7.429 -79.5395 140.264 -79.5395 -13.6888 -110.098 140.264 -110.098 -22.9603 GPRESSAVG: 636100 -5.95616 -87.0172 137.012 -74.022 -20.904 -109.852 139.395 -117.633 -22.7328 ENERGY: 636100 2852.7727 12379.1071 6548.1428 250.4118 -120928.8225 1481.4382 0.0000 0.0000 31782.6343 -65634.3157 309.4945 -65411.1110 -65415.2067 309.8997 -45.3695 -23.6058 460551.7713 -14.6927 -16.5310 PRESSURE: 636150 178.029 -41.9732 247.279 -41.9732 93.1881 -129.258 247.279 -129.258 406.085 GPRESSURE: 636150 184.807 116.252 356.165 -33.3834 186.387 -39.0194 138.629 -24.7048 411.859 PRESSAVG: 636150 3.5378 12.3723 6.00283 12.3723 -17.049 -47.5134 6.00283 -47.5134 -10.4253 GPRESSAVG: 636150 9.02468 22.7183 4.45648 12.294 -29.1153 -42.4505 12.6876 -47.224 -6.85304 ENERGY: 636150 2871.8152 12467.4601 6461.8803 270.2332 -120780.7336 1502.8544 0.0000 0.0000 31713.2089 -65493.2816 308.8185 -65269.4086 -65280.1337 309.6920 225.7676 261.0174 460661.6048 -7.9788 -8.9812 PRESSURE: 636200 304.11 122.834 -121.067 122.834 89.1697 217.161 -121.067 217.161 215.15 GPRESSURE: 636200 241.187 31.0247 -132.154 119.711 232.865 255.589 -152.747 118.282 137.583 PRESSAVG: 636200 34.9853 -18.2395 -26.9945 -18.2395 32.4345 -58.9794 -26.9945 -58.9794 34.0346 GPRESSAVG: 636200 34.6181 -14.8604 -19.5302 -22.4207 43.8993 -65.9443 -32.7552 -66.6918 23.1728 ENERGY: 636200 2866.9771 12344.5306 6503.8166 252.3858 -120911.9132 1552.9053 0.0000 0.0000 31884.8091 -65506.4888 310.4895 -65287.4755 -65278.1152 309.6146 202.8100 203.8785 459873.5981 33.8181 33.8967 PRESSURE: 636250 -280.113 -57.3403 278.881 -57.3403 -241.561 -442.963 278.881 -442.963 -182.927 GPRESSURE: 636250 -150.553 -120.636 316.254 -167.955 -311.343 -331.051 258.526 -470.724 -172.535 PRESSAVG: 636250 42.5339 -33.503 -80.9281 -33.503 27.4989 -56.1449 -80.9281 -56.1449 -2.41346 GPRESSAVG: 636250 34.2146 -39.6084 -89.2659 -39.2159 24.2944 -58.5326 -75.9638 -53.167 13.8687 ENERGY: 636250 2847.2300 12447.9309 6513.5109 261.5772 -120482.9829 1113.1509 0.0000 0.0000 31775.6999 -65523.8831 309.4270 -65300.9395 -65305.5809 309.8889 -234.8671 -211.4770 460680.1155 22.5398 24.1259 PRESSURE: 636300 -89.2701 -430.712 -89.9201 -430.712 56.4421 -267.275 -89.9201 -267.275 -141.387 GPRESSURE: 636300 -46.0033 -352.445 -25.379 -500.933 45.2701 -189.956 -13.9254 -272.922 -48.617 PRESSAVG: 636300 -27.5419 19.5005 -91.5512 19.5005 35.7988 -154.081 -91.5512 -154.081 45.43 GPRESSAVG: 636300 -18.1965 23.9424 -81.8694 22.6029 28.4266 -147.77 -95.044 -154.079 50.3389 ENERGY: 636300 2824.3008 12497.7620 6484.0048 258.6807 -120909.1106 1547.0017 0.0000 0.0000 31646.5618 -65650.7988 308.1695 -65427.0584 -65436.7451 309.4628 -58.0717 -16.4501 459979.4536 17.8956 20.1897 PRESSURE: 636350 176.858 -309.637 339.089 -309.637 -476.846 -103.446 339.089 -103.446 -15.4616 GPRESSURE: 636350 127.851 -134.158 221.784 -198.736 -364.728 -186.653 206.634 -152.09 -21.448 PRESSAVG: 636350 33.5456 36.3266 3.60856 36.3266 -6.68 -25.5256 3.60856 -25.5256 -6.2523 GPRESSAVG: 636350 23.6285 31.6378 2.15553 42.44 0.8325 -29.0982 13.696 -18.4667 -6.51856 ENERGY: 636350 2878.9166 12399.4063 6475.3677 252.1778 -120589.7378 1307.5896 0.0000 0.0000 31662.0465 -65614.2332 308.3203 -65392.9768 -65396.9090 308.6637 -105.1499 -86.1085 460699.7098 6.8711 5.9808 PRESSURE: 636400 -42.3868 -206.423 -13.9954 -206.423 285.111 -250.218 -13.9954 -250.218 -392.269 GPRESSURE: 636400 37.6334 -187.513 71.5957 -336.65 194.6 -302.994 -130.533 -314.12 -309.464 PRESSAVG: 636400 -24.8399 -204.653 -22.274 -204.653 -28.0242 -10.3384 -22.274 -10.3384 -7.48904 GPRESSAVG: 636400 -14.6251 -192.737 -36.3173 -215.976 -27.8932 -26.4426 -21.505 -9.31034 -13.0324 ENERGY: 636400 2808.8138 12327.0981 6499.9450 249.9881 -120916.9459 1526.1778 0.0000 0.0000 31739.2817 -65765.6415 309.0724 -65552.2390 -65525.4728 308.1252 -49.8484 -25.7434 459550.8345 -20.1177 -18.5169 PRESSURE: 636450 59.5966 170.107 -172.818 170.107 102.461 -41.77 -172.818 -41.77 -57.3357 GPRESSURE: 636450 33.7496 89.8294 -240.706 202.625 128.384 99.2006 -60.9116 -51.1356 30.6826 PRESSAVG: 636450 -9.24113 -13.0679 -115.039 -13.0679 25.2766 -73.1667 -115.039 -73.1667 -99.4322 GPRESSAVG: 636450 -16.8869 -18.466 -101.888 -8.47239 27.671 -59.5248 -120.951 -81.1022 -92.449 ENERGY: 636450 2838.9940 12447.0018 6475.4501 263.6410 -121021.7391 1534.6795 0.0000 0.0000 31674.5603 -65787.4126 308.4421 -65565.1158 -65575.1752 308.7559 34.9074 64.2720 459874.0227 -27.7989 -27.2216 PRESSURE: 636500 503.365 -292.763 12.4794 -292.763 59.7755 0.629301 12.4794 0.629301 748.312 GPRESSURE: 636500 503.98 -87.724 36.0245 -243.43 198.622 -111.513 28.9417 49.1097 687.925 PRESSAVG: 636500 83.4086 21.5855 -67.4102 21.5855 54.808 -115.633 -67.4102 -115.633 101.281 GPRESSAVG: 636500 89.8333 35.3591 -74.6972 6.27454 55.3734 -106.373 -55.0044 -113.087 101.343 TIMING: 636500 CPU: 3794.51, 0.0285828/step Wall: 3794.51, 0.0285828/step, 0.917031 hours remaining, 81556 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: 636500 2821.6988 12295.1881 6478.7503 263.7361 -121086.6738 1666.6124 0.0000 0.0000 31836.9396 -65723.7485 310.0234 -65508.6410 -65494.6594 308.8587 437.1508 463.5091 459499.2467 79.8326 82.1831 PRESSURE: 636550 134.232 127.041 3.31644 127.041 -222.424 96.5693 3.31644 96.5693 -239.08 GPRESSURE: 636550 113.16 117.612 -195.129 92.352 -182.45 120.112 -7.58078 55.4714 -176.659 PRESSAVG: 636550 95.8316 109.478 -87.4347 109.478 -29.9421 -54.7351 -87.4347 -54.7351 26.5442 GPRESSAVG: 636550 99.0086 101.583 -81.8435 113.322 -27.3852 -56.402 -101.171 -43.2687 28.2896 ENERGY: 636550 2853.3022 12485.4056 6480.2050 259.7770 -120813.8639 1375.7693 0.0000 0.0000 31778.8652 -65580.5397 309.4578 -65361.6612 -65363.6783 309.4635 -109.0907 -81.9830 459818.7565 30.8112 33.3043 PRESSURE: 636600 -288.48 161.147 -173.259 161.147 110.456 -151.884 -173.259 -151.884 78.6328 GPRESSURE: 636600 -234.362 349.208 -124.654 122.905 43.6422 -151.193 -98.1269 -241.701 151.102 PRESSAVG: 636600 0.848474 22.1329 -111.77 22.1329 68.3811 17.5264 -111.77 17.5264 -49.4502 GPRESSAVG: 636600 2.00722 19.7598 -113.079 17.4425 63.8934 18.7399 -107.978 7.67735 -42.8588 ENERGY: 636600 2943.5398 12320.2476 6529.3909 275.3463 -120953.6387 1589.5192 0.0000 0.0000 31616.5670 -65679.0277 307.8774 -65457.3434 -65466.6191 309.1184 -33.1305 -13.2060 460213.2882 6.5931 7.6806 PRESSURE: 636650 147.401 53.3664 -47.4328 53.3664 162.339 -147.632 -47.4328 -147.632 304.227 GPRESSURE: 636650 238.312 111.156 -101.937 -6.21342 277.369 -205.86 67.7448 -166.322 186.946 PRESSAVG: 636650 -58.9365 26.7088 -6.07772 26.7088 39.168 -71.0453 -6.07772 -71.0453 38.7988 GPRESSAVG: 636650 -56.463 27.5055 -1.77543 32.1722 48.7121 -77.8854 5.97326 -68.2127 32.0363 ENERGY: 636650 2889.5439 12376.8148 6511.3046 265.4193 -120792.2768 1485.6067 0.0000 0.0000 31710.0660 -65553.5214 308.7879 -65334.8278 -65331.9650 308.7403 204.6555 234.2087 459398.1688 6.3434 8.0951 PRESSURE: 636700 -104.43 134.344 51.1734 134.344 -78.0167 -207.429 51.1734 -207.429 -178.46 GPRESSURE: 636700 -141.306 96.1161 131.11 174.108 -18.6322 -123.774 -118.396 -116.155 -121.267 PRESSAVG: 636700 -44.0133 -117.977 -7.18801 -117.977 104.648 -14.6807 -7.18801 -14.6807 -31.4376 GPRESSAVG: 636700 -41.3632 -124.834 -9.92228 -116.487 96.5033 -14.2472 -23.4538 -11.8709 -32.1941 ENERGY: 636700 2894.0425 12445.9368 6522.9071 248.1214 -120701.8199 1426.5530 0.0000 0.0000 31653.1693 -65511.0898 308.2338 -65288.8152 -65298.4774 309.4470 -120.3022 -93.7351 459936.4809 9.7323 7.6487 PRESSURE: 636750 57.9015 197.029 -15.824 197.029 245.037 135.63 -15.824 135.63 408.432 GPRESSURE: 636750 202.8 234.905 -27.7569 199.521 162.671 286.859 4.05244 29.4483 398.676 PRESSAVG: 636750 -70.6518 -13.8344 -45.2847 -13.8344 25.4419 30.6593 -45.2847 30.6593 80.2106 GPRESSAVG: 636750 -73.2427 -4.95823 -44.3642 -14.8242 26.2195 35.5739 -34.8364 25.209 76.0245 ENERGY: 636750 2860.3617 12519.9090 6488.4671 269.1322 -120680.1054 1370.6424 0.0000 0.0000 31780.8578 -65390.7352 309.4772 -65171.4552 -65168.1549 309.4887 237.1235 254.7157 459166.5741 11.6669 9.6671 PRESSURE: 636800 -338.773 37.0721 -101.134 37.0721 -276.183 210.598 -101.134 210.598 -425.194 GPRESSURE: 636800 -161.441 39.3688 -69.7941 -86.9055 -257.896 149.591 -227.044 214.118 -471.328 PRESSAVG: 636800 0.0251112 101.147 -20.2213 101.147 45.8168 -112.416 -20.2213 -112.416 6.25468 GPRESSAVG: 636800 10.8748 97.6615 -24.1118 94.8578 41.7176 -106.542 -17.7448 -109.568 0.875526 ENERGY: 636800 2922.3944 12373.2791 6474.7770 275.3942 -120451.7314 1256.9395 0.0000 0.0000 31852.8172 -65296.1301 310.1780 -65074.8941 -65075.9385 309.7396 -346.7164 -296.8884 460214.1567 17.3655 17.8226 PRESSURE: 636850 90.1549 192.199 239.353 192.199 558.007 174.534 239.353 174.534 -38.7607 GPRESSURE: 636850 144.08 258.161 128.811 184.872 616.27 201.502 249.889 209.913 -88.4383 PRESSAVG: 636850 -65.0106 -34.7179 56.0178 -34.7179 47.8518 48.0894 56.0178 48.0894 -24.9361 GPRESSAVG: 636850 -74.7339 -20.9208 42.2082 -30.5365 49.7237 39.2523 60.5492 44.5316 -16.6581 ENERGY: 636850 2904.0936 12319.9466 6547.0746 273.4933 -120852.9249 1578.1119 0.0000 0.0000 31880.0736 -65350.1314 310.4434 -65130.9568 -65126.9426 309.8933 203.1338 223.9704 458431.8015 -14.0317 -13.8894 PRESSURE: 636900 -37.3923 280.78 -191.585 280.78 183.558 12.0136 -191.585 12.0136 212.602 GPRESSURE: 636900 19.4564 241.344 -284.32 365.443 242.314 41.7493 7.70981 -44.7185 176.959 PRESSAVG: 636900 48.89 180.461 -48.2253 180.461 54.1244 -52.2882 -48.2253 -52.2882 -54.7101 GPRESSAVG: 636900 59.856 158.925 -27.9244 184.042 54.162 -49.0868 -65.1372 -45.2976 -61.2889 ENERGY: 636900 2919.9048 12411.8164 6546.4298 272.7483 -120683.2085 1375.7831 0.0000 0.0000 31681.6976 -65474.8285 308.5116 -65255.8272 -65251.7701 308.8813 119.5893 146.2434 458886.2641 16.1014 17.5764 PRESSURE: 636950 -288.929 71.9001 94.7989 71.9001 -849.252 -66.0994 94.7989 -66.0994 -81.2149 GPRESSURE: 636950 -250.245 73.3412 -4.67203 35.0644 -693.794 -67.4589 65.2755 20.7449 -133.764 PRESSAVG: 636950 14.8977 -2.50823 -15.0866 -2.50823 -65.1239 -76.3779 -15.0866 -76.3779 -37.7929 GPRESSAVG: 636950 8.01922 12.8563 -18.7338 3.68661 -61.7117 -74.297 -3.87839 -71.5925 -27.3499 ENERGY: 636950 2984.4813 12380.2216 6513.7601 268.2752 -120527.7511 1112.7345 0.0000 0.0000 31883.8408 -65384.4376 310.4801 -65163.9767 -65164.5905 309.8487 -406.4652 -359.2674 458798.8333 -29.3397 -27.0141 WRITING COORDINATES TO DCD FILE AT STEP 637000 WRITING COORDINATES TO RESTART FILE AT STEP 637000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 637000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 637000 -7.82242 -135.861 132.374 -135.861 112.904 -91.5278 132.374 -91.5278 65.0357 GPRESSURE: 637000 94.5169 -257.301 148.613 -89.1395 174.278 -0.512542 112.191 -177.608 8.00177 PRESSAVG: 637000 -19.0748 -90.7377 -55.6287 -90.7377 -32.4435 -166.512 -55.6287 -166.512 -77.3624 GPRESSAVG: 637000 -11.613 -96.5322 -57.3756 -94.3501 -23.1751 -165.175 -60.4654 -172.845 -86.5869 TIMING: 637000 CPU: 3808.62, 0.0282149/step Wall: 3808.62, 0.0282149/step, 0.901311 hours remaining, 81682 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: 637000 2909.2513 12449.7081 6594.7829 258.3469 -121053.9619 1576.6886 0.0000 0.0000 31992.0247 -65273.1593 311.5335 -65050.2177 -65057.8599 310.2477 56.7059 92.2656 457097.6892 -42.9602 -40.4583 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 637000 PRESSURE: 637050 124.934 -27.6441 -81.7784 -27.6441 261.215 214.887 -81.7784 214.887 -216.807 GPRESSURE: 637050 74.3759 47.7472 -166.695 -154.165 260.75 170.165 -9.65531 246.331 -100.907 PRESSAVG: 637050 30.1364 39.9878 123.884 39.9878 57.542 6.28008 123.884 6.28008 25.5439 GPRESSAVG: 637050 24.5331 41.5012 114.591 38.3627 52.8559 1.34732 131.107 12.0044 35.2951 ENERGY: 637050 2878.6782 12486.3869 6560.9855 271.1944 -120956.3807 1372.9374 0.0000 0.0000 32129.3606 -65256.8377 312.8709 -65033.0781 -65041.0733 311.9556 56.4474 78.0729 457743.4360 37.7407 37.5614 PRESSURE: 637100 -130.005 -285.567 -27.8946 -285.567 -562.791 -466.169 -27.8946 -466.169 -178.479 GPRESSURE: 637100 -135.737 -88.5661 -0.757792 -196.197 -437.876 -387.697 -56.1913 -335.246 -212.952 PRESSAVG: 637100 48.3944 -27.0507 -26.8343 -27.0507 28.2513 -65.4586 -26.8343 -65.4586 22.1904 GPRESSAVG: 637100 49.5855 -12.505 -24.5407 -29.7316 28.789 -72.752 -32.0256 -47.8467 18.1329 ENERGY: 637100 2917.5011 12491.9932 6609.3558 267.9844 -120745.0117 1239.9971 0.0000 0.0000 31870.6791 -65347.5008 310.3519 -65122.4355 -65136.1960 311.3629 -290.4249 -262.1884 458572.7524 32.9454 32.1691 PRESSURE: 637150 -502.273 -116.744 228.975 -116.744 -195.591 -88.5996 228.975 -88.5996 -426.565 GPRESSURE: 637150 -441.451 -188.731 287.152 -66.2619 -140.582 -167.675 156.477 -67.3249 -518.591 PRESSAVG: 637150 -28.1153 -16.4705 51.5674 -16.4705 27.8982 -36.8223 51.5674 -36.8223 -89.1015 GPRESSAVG: 637150 -18.8595 -30.2514 57.5161 -7.51323 34.4905 -35.2134 42.7862 -43.6816 -102.251 ENERGY: 637150 2912.1086 12454.5071 6584.6256 259.2706 -120850.4124 1264.4262 0.0000 0.0000 31902.6875 -65472.7867 310.6636 -65251.3284 -65253.3871 310.9230 -374.8095 -366.8745 458967.4092 -29.7728 -28.8735 PRESSURE: 637200 270.15 -52.7317 -207.499 -52.7317 -211.473 125.003 -207.499 125.003 -8.71538 GPRESSURE: 637200 183.892 -32.212 -217.43 -88.7257 -149.626 44.9097 -120.292 119.924 61.9035 PRESSAVG: 637200 4.95453 -42.6209 -5.15108 -42.6209 -21.7579 -38.2642 -5.15108 -38.2642 -21.7202 GPRESSAVG: 637200 3.51531 -39.8365 -6.61591 -51.4685 -27.358 -40.0517 9.5863 -39.1972 -13.2795 ENERGY: 637200 2839.1580 12520.4827 6575.2011 269.0263 -120789.6226 1381.7846 0.0000 0.0000 31699.6029 -65504.3670 308.6860 -65283.4382 -65282.5696 309.9108 16.6537 32.0565 458501.6539 -12.8412 -12.3741 PRESSURE: 637250 106.613 -260.189 300.721 -260.189 -184.606 185.071 300.721 185.071 -216.251 GPRESSURE: 637250 73.8138 -174.081 173.001 -391.841 -60.3799 103.059 171.422 -50.361 -211.429 PRESSAVG: 637250 30.7028 12.2532 -100.944 12.2532 -1.91713 68.8817 -100.944 68.8817 -77.4452 GPRESSAVG: 637250 19.5832 19.891 -94.1214 9.88953 6.76549 67.0928 -112.539 66.8263 -74.0888 ENERGY: 637250 2819.5072 12484.7474 6595.6010 262.6500 -120778.3431 1214.2369 0.0000 0.0000 31920.7886 -65480.8120 310.8399 -65259.2567 -65259.5502 309.7582 -98.0812 -65.9982 459383.7979 -16.2199 -15.9134 PRESSURE: 637300 -454.915 89.2292 126.217 89.2292 -116.882 99.0753 126.217 99.0753 -44.0267 GPRESSURE: 637300 -300.873 144.897 206.948 -173.765 -163.38 178.998 73.1604 -29.7729 -93.9964 PRESSAVG: 637300 -40.2296 43.961 60.8035 43.961 -3.41721 -51.052 60.8035 -51.052 15.2821 GPRESSAVG: 637300 -31.9712 46.4075 54.4122 35.7844 -13.3784 -45.9192 67.3313 -52.081 6.81446 ENERGY: 637300 2927.9327 12494.2015 6558.7567 262.2882 -120739.7674 1278.0416 0.0000 0.0000 31791.9520 -65426.5948 309.5853 -65207.0615 -65198.6252 310.7572 -205.2747 -186.0833 458907.7766 -9.4549 -12.8450 PRESSURE: 637350 -366.666 215.03 139.66 215.03 -311.538 58.4325 139.66 58.4325 -275.166 GPRESSURE: 637350 -379.817 115.43 198.318 317.068 -332.649 97.7929 132.945 -7.60189 -168.144 PRESSAVG: 637350 115.849 59.8928 106.593 59.8928 -72.7745 -26.8009 106.593 -26.8009 -48.8448 GPRESSAVG: 637350 106.147 49.2584 116.967 69.5211 -67.7753 -19.0141 102.216 -28.5915 -42.2951 ENERGY: 637350 2853.9627 12377.6094 6614.2690 245.6109 -120988.9042 1380.5738 0.0000 0.0000 31994.3123 -65522.5659 311.5558 -65302.5623 -65295.8615 310.2443 -317.7897 -293.5365 459328.2653 -1.9233 -1.3079 PRESSURE: 637400 95.5138 245.928 157.352 245.928 -198.678 -231.414 157.352 -231.414 -36.7195 GPRESSURE: 637400 116.216 144.973 184.568 131.361 -164.594 -217.578 30.8294 -299.831 -16.0709 PRESSAVG: 637400 94.4037 157.333 58.4857 157.333 -38.4352 -108.544 58.4857 -108.544 -16.8414 GPRESSAVG: 637400 101.794 162.683 44.0744 143.523 -40.6674 -105.132 70.9014 -114.849 -27.5907 ENERGY: 637400 2904.5931 12477.4592 6571.8151 262.4867 -121126.7231 1455.9456 0.0000 0.0000 31968.3453 -65486.0782 311.3030 -65262.4830 -65272.5355 309.9411 -46.6280 -21.4831 458509.9536 13.0424 11.1788 PRESSURE: 637450 -245.139 257.777 -129.734 257.777 123.001 72.1391 -129.734 72.1391 -344.364 GPRESSURE: 637450 -337.03 228.936 -2.29513 202.145 342.842 101.703 -144.723 -3.24292 -372.748 PRESSAVG: 637450 -2.66191 15.013 109.139 15.013 34.4222 -30.343 109.139 -30.343 38.6701 GPRESSAVG: 637450 -4.37092 -0.153015 112.577 17.6931 34.1215 -45.5021 103.352 -25.2161 34.4225 ENERGY: 637450 2877.9238 12571.4309 6525.8725 251.9526 -120698.3880 1283.3237 0.0000 0.0000 31728.0587 -65459.8256 308.9631 -65234.4693 -65249.2692 310.6889 -155.5007 -122.3120 459722.0004 23.4768 21.3910 PRESSURE: 637500 -375.201 -180.361 174.236 -180.361 264.263 484.313 174.236 484.313 -122.232 GPRESSURE: 637500 -250.734 -122.931 281.874 -111.684 231.768 485.398 122.811 463.776 -115.187 PRESSAVG: 637500 59.5475 -117.431 20.4907 -117.431 -53.0032 196.514 20.4907 196.514 -100.851 GPRESSAVG: 637500 54.5463 -106.562 23.1287 -120.964 -54.2606 191.825 26.5059 192.563 -95.3343 TIMING: 637500 CPU: 3822.96, 0.0286837/step Wall: 3822.96, 0.0286837/step, 0.912302 hours remaining, 81574 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: 637500 2918.6709 12539.5882 6528.0262 273.6209 -120825.0501 1348.7665 0.0000 0.0000 31754.2679 -65462.1096 309.2183 -65237.4945 -65250.8258 309.5266 -77.7231 -44.7176 458650.9522 -31.4357 -31.6829 PRESSURE: 637550 43.6935 -179.42 -284.794 -179.42 -118.198 94.6026 -284.794 94.6026 451.024 GPRESSURE: 637550 108.241 -159.438 -163.526 -158.794 -110.282 167.533 -229.563 162.702 414.047 PRESSAVG: 637550 16.1243 -48.209 102.386 -48.209 -47.0548 -36.8615 102.386 -36.8615 109.638 GPRESSAVG: 637550 19.7738 -52.004 98.4433 -42.3935 -45.4747 -29.8947 98.164 -44.1348 97.3598 ENERGY: 637550 2922.3884 12418.6848 6515.5624 268.4217 -120861.9675 1286.3897 0.0000 0.0000 31981.9239 -65468.5966 311.4352 -65249.5685 -65243.1138 310.8430 125.5063 137.3355 458346.1241 26.2359 23.8863 PRESSURE: 637600 -204.897 -467.132 -324.748 -467.132 -325.276 205.367 -324.748 205.367 161.924 GPRESSURE: 637600 -205.299 -491.674 -357.471 -446.489 -246.367 277.557 -293.688 71.2728 114.969 PRESSAVG: 637600 37.0794 -186.358 93.5399 -186.358 -37.9906 -15.9055 93.5399 -15.9055 -16.8526 GPRESSAVG: 637600 36.1206 -173.57 98.2958 -198.45 -42.7753 -8.15513 91.807 -16.3967 -14.5516 ENERGY: 637600 2931.7663 12539.1127 6427.6587 262.0254 -120566.6120 1178.3206 0.0000 0.0000 31696.9277 -65530.8006 308.6599 -65309.1982 -65314.0229 310.5032 -122.7494 -112.2325 458678.4405 -5.9213 -7.0688 PRESSURE: 637650 -273.795 -66.8959 -106.314 -66.8959 269.421 -139.927 -106.314 -139.927 226.246 GPRESSURE: 637650 -189.837 -61.9451 -43.0372 -18.2893 338.059 -98.3671 -57.1927 -72.2361 131.657 PRESSAVG: 637650 -63.5462 -113.974 163.273 -113.974 -41.5211 49.9459 163.273 49.9459 26.7788 GPRESSAVG: 637650 -71.537 -121.109 158.679 -105.095 -34.6215 41.9162 153.673 44.7598 27.0432 ENERGY: 637650 2829.9689 12342.9884 6516.4315 266.7916 -121025.1462 1535.1696 0.0000 0.0000 31902.2778 -65631.5184 310.6596 -65410.0322 -65411.7722 310.6396 73.9576 93.2931 458310.6960 -26.0962 -26.3718 PRESSURE: 637700 126.967 23.8227 -47.1973 23.8227 12.8076 -235.134 -47.1973 -235.134 -477.363 GPRESSURE: 637700 89.5583 -52.6805 -11.3641 13.0316 90.7695 -190.001 -143.096 -251.38 -430.398 PRESSAVG: 637700 66.532 -59.993 13.9829 -59.993 -16.5602 -77.1708 13.9829 -77.1708 -53.1215 GPRESSAVG: 637700 68.025 -70.0036 25.5496 -50.1003 -20.1118 -75.5789 25.2548 -68.1061 -53.4443 ENERGY: 637700 2971.5944 12310.7878 6542.7981 277.7838 -120556.2198 1199.8266 0.0000 0.0000 31780.1856 -65473.2435 309.4707 -65253.7219 -65251.1422 309.3525 -112.5295 -83.3567 458204.9097 -1.0499 -1.8437 PRESSURE: 637750 -135.796 7.53454 -137.552 7.53454 63.2099 -96.362 -137.552 -96.362 -25.6169 GPRESSURE: 637750 -52.9328 -38.4746 -137.77 92.4321 97.1299 -126.871 -129.11 -68.6322 -87.7362 PRESSAVG: 637750 -40.6553 59.9537 -5.73447 59.9537 64.8722 40.5307 -5.73447 40.5307 -23.6753 GPRESSAVG: 637750 -44.2855 59.529 -19.3152 51.7873 66.3124 46.8009 3.40042 39.044 -23.1971 ENERGY: 637750 2894.9533 12526.9856 6500.6555 266.1068 -120628.7947 1370.0303 0.0000 0.0000 31772.9690 -65297.0942 309.4004 -65074.7219 -65081.8911 310.1067 -32.7342 -14.5131 458560.3048 0.1806 -0.3901 PRESSURE: 637800 -118.967 -71.8211 -35.7307 -71.8211 -535.815 96.5023 -35.7307 96.5023 123.491 GPRESSURE: 637800 -121.16 12.5407 -32.8218 -247.704 -419.986 83.0476 -9.77992 179.238 55.461 PRESSAVG: 637800 14.892 79.0163 -92.5667 79.0163 9.11239 18.7678 -92.5667 18.7678 -141.232 GPRESSAVG: 637800 18.2528 89.0593 -96.496 72.9295 4.45391 13.5553 -97.2784 23.8817 -140.543 ENERGY: 637800 2861.2490 12388.6575 6474.1633 267.6755 -120194.1766 1162.7446 0.0000 0.0000 31887.3571 -65152.3295 310.5143 -64932.7927 -64927.8051 309.6332 -177.0969 -161.8951 460066.9781 -39.0759 -39.2788 PRESSURE: 637850 197.778 124.747 214.506 124.747 353.84 148.239 214.506 148.239 -232.757 GPRESSURE: 637850 262.013 139.512 122.112 39.8069 329.446 145.749 249.308 219.252 -160.58 PRESSAVG: 637850 14.5427 25.7145 32.2051 25.7145 79.8088 85.8232 32.2051 85.8232 90.7905 GPRESSAVG: 637850 11.8254 16.87 31.639 24.0582 87.7883 81.5198 28.8217 88.922 91.2662 ENERGY: 637850 2878.7385 12387.7191 6581.4584 265.1205 -120755.4234 1512.2374 0.0000 0.0000 32007.7673 -65122.3821 311.6868 -64903.4006 -64896.9871 310.8660 106.2871 143.6262 459650.9751 61.7140 63.6266 PRESSURE: 637900 127.03 -201.928 -187.988 -201.928 410.637 168.477 -187.988 168.477 505.446 GPRESSURE: 637900 154.159 -202.044 -166.163 -311.394 484.572 149.708 -194.581 220.838 424.697 PRESSAVG: 637900 -11.4775 23.2812 33.2879 23.2812 24.3103 -34.6092 33.2879 -34.6092 19.2146 GPRESSAVG: 637900 -5.3049 23.3326 41.9596 34.5529 10.9882 -29.6052 27.3798 -53.8503 17.5113 ENERGY: 637900 2825.9732 12635.9024 6614.9475 260.0322 -120848.5784 1565.2085 0.0000 0.0000 31936.9996 -65009.5149 310.9977 -64785.5982 -64795.0119 311.1268 347.7040 354.4761 458538.3047 10.6825 7.7315 PRESSURE: 637950 -104.611 30.3268 304.278 30.3268 -438.727 316.975 304.278 316.975 360.32 GPRESSURE: 637950 -118.555 76.9878 200.723 6.20456 -322.627 198.579 256.264 262.419 350.93 PRESSAVG: 637950 -31.5584 -20.5809 63.9076 -20.5809 30.7975 51.3674 63.9076 51.3674 94.7178 GPRESSAVG: 637950 -27.5765 -18.55 52.3501 -23.6003 35.7053 38.1444 68.6151 60.1656 92.0304 ENERGY: 637950 2865.9557 12383.2365 6511.2817 266.0333 -120674.0448 1408.2179 0.0000 0.0000 32204.3885 -65034.9313 313.6015 -64815.5612 -64805.3547 312.2387 -61.0060 -30.0838 459783.8737 31.3190 33.3864 WRITING COORDINATES TO DCD FILE AT STEP 638000 WRITING COORDINATES TO RESTART FILE AT STEP 638000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 638000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 638000 -340.971 68.5977 -157.457 68.5977 153.145 -125.683 -157.457 -125.683 -49.3399 GPRESSURE: 638000 -239.961 -12.9202 -168.686 -35.9686 63.6952 -121.069 -152.046 -164.869 -13.0666 PRESSAVG: 638000 41.7073 -65.0832 -64.4987 -65.0832 -32.8654 122.023 -64.4987 122.023 -45.8356 GPRESSAVG: 638000 32.7546 -69.1663 -69.0011 -62.3327 -25.0156 126.5 -69.1265 115.992 -44.5434 TIMING: 638000 CPU: 3837.04, 0.0281573/step Wall: 3837.04, 0.0281573/step, 0.891647 hours remaining, 81701 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: 638000 2899.1653 12440.2075 6548.7871 271.3867 -120556.4265 1364.3463 0.0000 0.0000 32004.1334 -65028.4002 311.6515 -64804.2508 -64811.0834 312.6782 -79.0552 -63.1107 459813.5794 -12.3312 -12.2681 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 638000 PRESSURE: 638050 41.3963 102.18 21.4627 102.18 297.479 -109.182 21.4627 -109.182 78.2617 GPRESSURE: 638050 97.3013 73.8348 192.03 82.9277 164.217 -78.7832 36.8905 -306.285 241.761 PRESSAVG: 638050 -39.2138 30.8478 61.922 30.8478 29.7732 -15.4686 61.922 -15.4686 -97.4555 GPRESSAVG: 638050 -35.9931 27.3423 64.1972 27.0939 28.2827 -9.51606 66.3297 -14.7669 -105.626 ENERGY: 638050 2917.9306 12388.1446 6541.5672 272.3426 -120809.6739 1634.1503 0.0000 0.0000 31900.7026 -65154.8360 310.6443 -64933.9690 -64930.5050 311.9898 139.0457 167.7597 458967.3823 -35.6320 -37.7789 PRESSURE: 638100 70.4871 -430.312 177.889 -430.312 178.382 -144.507 177.889 -144.507 183.5 GPRESSURE: 638100 82.3639 -357.253 51.2846 -574.844 263.324 -195.131 79.4561 -138.622 122.933 PRESSAVG: 638100 30.7175 -4.15849 95.4767 -4.15849 15.1109 -10.1986 95.4767 -10.1986 35.2604 GPRESSAVG: 638100 26.3027 -7.933 99.3018 0.740927 15.1139 -20.1194 91.8819 -15.4419 43.1861 ENERGY: 638100 2867.4991 12510.1887 6461.3036 263.3598 -120478.6209 1275.0092 0.0000 0.0000 31874.6648 -65226.5958 310.3907 -65001.3910 -65015.3040 311.4626 144.1231 156.2070 459092.5972 27.0296 28.2009 PRESSURE: 638150 128.456 -6.43519 -23.6809 -6.43519 -66.5389 59.6587 -23.6809 59.6587 -133.516 GPRESSURE: 638150 100.761 131.228 61.2268 -103.511 20.2487 -41.8032 -209.235 97.4605 -100.274 PRESSAVG: 638150 53.4019 49.6299 -38.4982 49.6299 -102.667 -50.3982 -38.4982 -50.3982 71.2723 GPRESSAVG: 638150 48.8034 51.9176 -38.5889 50.3485 -106.912 -59.3839 -38.2744 -39.8998 70.897 ENERGY: 638150 2847.8524 12514.1552 6524.9950 249.1427 -120722.5081 1351.0327 0.0000 0.0000 31978.9270 -65256.4031 311.4060 -65035.8211 -65033.0781 310.1867 -23.8662 6.9120 458713.8528 7.3357 4.2627 PRESSURE: 638200 -18.3487 125.549 -62.1624 125.549 -172.078 24.5988 -62.1624 24.5988 -252.313 GPRESSURE: 638200 10.4115 80.8222 90.207 269.819 -214.126 107.318 0.835331 109.533 -209.1 PRESSAVG: 638200 -21.6538 125.027 69.4844 125.027 -2.17932 48.778 69.4844 48.778 -10.6748 GPRESSAVG: 638200 -23.1157 130.476 70.2221 129.418 2.06685 60.7127 74.5823 45.0073 -13.1801 ENERGY: 638200 2912.9406 12329.4368 6565.4746 262.9582 -120572.6980 1302.7892 0.0000 0.0000 32031.1259 -65167.9728 311.9143 -64943.4862 -64956.6835 311.4437 -147.5802 -137.6049 459311.3297 -11.5027 -11.4096 PRESSURE: 638250 21.3541 -73.0592 -194.711 -73.0592 354.117 90.8889 -194.711 90.8889 127.543 GPRESSURE: 638250 110.726 -59.0761 -203.21 -38.4677 337.356 93.6606 -317.154 110.294 79.4823 PRESSAVG: 638250 56.09 -116.014 -16.4399 -116.014 80.968 49.4314 -16.4399 49.4314 19.2474 GPRESSAVG: 638250 59.7027 -116.748 -7.38553 -116.179 76.5815 48.8282 -17.1304 41.4562 12.7509 ENERGY: 638250 2878.1793 12528.2924 6593.9012 278.3220 -121044.8103 1619.2462 0.0000 0.0000 32025.4062 -65121.4631 311.8586 -64899.1009 -64901.3444 311.6067 167.6714 175.8549 458306.3395 52.1018 49.6784 PRESSURE: 638300 -221.667 71.0889 27.6521 71.0889 -61.4867 -25.7857 27.6521 -25.7857 -373.248 GPRESSURE: 638300 -180.432 78.8447 -43.7084 81.2923 16.0174 -24.1421 -128.054 169.674 -379.021 PRESSAVG: 638300 -11.5384 21.8311 -13.6415 21.8311 -58.0935 -58.7552 -13.6415 -58.7552 -31.3148 GPRESSAVG: 638300 -12.3737 26.3527 -14.8836 19.1558 -60.5808 -70.2643 -16.2033 -48.9389 -27.8413 ENERGY: 638300 2882.3863 12474.3521 6511.9990 258.1362 -120436.1001 1284.2490 0.0000 0.0000 31929.8172 -65095.1602 310.9278 -64873.4489 -64872.0993 311.4466 -218.8007 -181.1452 459384.9502 -33.6489 -33.5986 PRESSURE: 638350 -39.7222 3.38185 -282.712 3.38185 -235.94 -236.193 -282.712 -236.193 544.274 GPRESSURE: 638350 2.33297 -7.94921 -182.57 -106.085 -247.138 -301.966 -262.449 -182.617 627.424 PRESSAVG: 638350 28.6284 129.262 30.2305 129.262 19.327 -163.838 30.2305 -163.838 108.34 GPRESSAVG: 638350 34.7411 120.321 31.3404 138.431 18.0491 -159.849 44.6219 -171.976 104.795 ENERGY: 638350 2976.1652 12299.1304 6556.1289 261.5260 -120406.8122 1134.1815 0.0000 0.0000 31948.1959 -65231.4844 311.1067 -65008.1870 -65009.7752 311.4963 89.5374 127.5397 458435.3836 52.0984 52.5285 LDB: TIME 3854.55 LOAD: AVG 2.57212 MAX 2.68301 PROXIES: TOTAL 426 MAXPE 7 MAXPATCH 8 None 0.657804 LDB: TIME 3854.56 LOAD: AVG 2.57212 MAX 2.62332 PROXIES: TOTAL 446 MAXPE 9 MAXPATCH 9 Refine 0.657804 PRESSURE: 638400 -540.338 156.769 127.794 156.769 331.931 -179.142 127.794 -179.142 463.03 GPRESSURE: 638400 -493.406 188.485 250.536 128.608 370.321 -151.151 -116.807 -146.116 427.701 PRESSAVG: 638400 12.6167 -34.0845 5.84844 -34.0845 49.4818 -55.2136 5.84844 -55.2136 -105.277 GPRESSAVG: 638400 9.39441 -28.8763 13.8119 -46.4919 60.5853 -49.6162 -13.949 -57.3717 -109.687 ENERGY: 638400 2924.4272 12491.9230 6606.2775 271.7533 -120765.3183 1467.5546 0.0000 0.0000 31826.9088 -65176.4739 309.9257 -64952.3755 -64961.3534 310.9056 84.8746 101.5390 458414.3998 -14.3928 -13.2359 PRESSURE: 638450 -188.332 320.654 288.875 320.654 -210.948 -77.463 288.875 -77.463 -222.911 GPRESSURE: 638450 -247.864 229.506 331.578 335.01 -116.412 -68.9367 289.58 -55.7386 -202.278 PRESSAVG: 638450 18.6278 -4.45004 12.0669 -4.45004 -18.0394 6.26646 12.0669 6.26646 -21.7744 GPRESSAVG: 638450 14.1434 -5.15351 12.8011 10.837 -20.0158 7.72494 22.4227 9.73822 -17.9016 ENERGY: 638450 2886.9212 12410.0903 6590.0162 270.0891 -120690.9232 1365.6197 0.0000 0.0000 31933.4612 -65234.7257 310.9633 -65012.4542 -65013.5527 310.8566 -207.3968 -188.8515 458781.5269 -7.0620 -7.9247 PRESSURE: 638500 95.9263 231.362 465.037 231.362 128.4 -85.2058 465.037 -85.2058 -72.9631 GPRESSURE: 638500 148.429 69.0268 423.687 201.527 133.959 -114.931 290.507 -157.633 -33.8302 PRESSAVG: 638500 -87.3676 68.9468 24.4647 68.9468 59.5081 -76.0425 24.4647 -76.0425 30.9354 GPRESSAVG: 638500 -87.7669 75.7113 13.4845 48.3176 59.3459 -74.6856 18.2145 -84.2983 28.1387 TIMING: 638500 CPU: 3851.2, 0.0283214/step Wall: 3851.2, 0.0283214/step, 0.89291 hours remaining, 81565 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: 638500 2862.6720 12336.7072 6569.3452 266.6996 -120779.5299 1381.5200 0.0000 0.0000 32130.0394 -65232.5464 312.8775 -65011.9911 -65005.6108 311.6146 50.4545 82.8526 459207.9361 1.0253 -0.0941 PRESSURE: 638550 -200.098 -59.1157 108.588 -59.1157 -385.306 -200.178 108.588 -200.178 44.671 GPRESSURE: 638550 -166.912 -203.574 100.027 -49.7248 -274.67 -243.256 253.792 -172.078 -38.2195 PRESSAVG: 638550 58.5997 57.5359 114.648 57.5359 10.7806 -36.3408 114.648 -36.3408 -8.66957 GPRESSAVG: 638550 62.723 40.808 126.873 65.5066 9.0799 -46.2666 122.055 -30.0688 -8.69426 ENERGY: 638550 2879.0758 12512.5159 6438.9290 268.7358 -120740.4503 1613.0669 0.0000 0.0000 31821.4236 -65206.7033 309.8723 -64984.6796 -64986.1345 310.7601 -180.2442 -159.9338 459779.6001 20.2369 21.0362 PRESSURE: 638600 440.75 62.4145 76.5212 62.4145 33.5431 -54.6838 76.5212 -54.6838 116.685 GPRESSURE: 638600 388.814 212.967 -111.774 -20.9914 93.7086 -51.5949 264.351 -112.476 198.251 PRESSAVG: 638600 9.82779 -16.5009 92.9795 -16.5009 -6.96034 -72.08 92.9795 -72.08 0.146661 GPRESSAVG: 638600 15.825 -17.8184 83.3591 -8.50969 -8.11842 -71.9486 90.4631 -72.2279 -0.794467 ENERGY: 638600 2863.0222 12487.3198 6508.7616 233.8131 -120871.2968 1527.9745 0.0000 0.0000 31865.5958 -65384.8098 310.3024 -65164.0764 -65160.0057 309.9855 196.9927 226.9245 458902.3318 1.0047 2.3040 PRESSURE: 638650 -159.038 -474.611 -143.813 -474.611 453.976 -36.7876 -143.813 -36.7876 -147.74 GPRESSURE: 638650 -57.5406 -292.125 109.523 -365.537 432.396 -6.34444 -214.01 28.0415 -124.999 PRESSAVG: 638650 77.4311 -122.461 57.5744 -122.461 56.7302 -6.6056 57.5744 -6.6056 11.7042 GPRESSAVG: 638650 70.6612 -118.096 70.7215 -124.133 62.8477 -8.35894 64.6116 -9.65242 13.0452 ENERGY: 638650 2988.3670 12430.6228 6541.2539 247.6686 -120884.0590 1572.6946 0.0000 0.0000 31873.7371 -65229.7150 310.3817 -65006.8025 -65012.4730 310.4899 49.0660 83.2853 458048.1122 48.6218 48.8513 PRESSURE: 638700 262.878 332.211 -40.4892 332.211 55.4429 154.858 -40.4892 154.858 327.065 GPRESSURE: 638700 255.114 282.26 25.7565 340.434 112.115 205.438 -220.553 75.4736 417.633 PRESSAVG: 638700 -9.20017 -28.8368 26.1171 -28.8368 46.0122 -0.143823 26.1171 -0.143823 48.4877 GPRESSAVG: 638700 -8.0043 -27.0123 20.0287 -19.5285 45.5899 -6.75383 18.4373 13.9995 43.3811 ENERGY: 638700 2873.4553 12478.0108 6544.6399 265.3431 -120609.1388 1280.8364 0.0000 0.0000 31894.2397 -65272.6136 310.5813 -65053.2924 -65042.8885 311.4167 215.1284 261.6205 458547.7043 28.4332 26.9889 PRESSURE: 638750 -142.127 28.546 -70.9255 28.546 246.286 -210.24 -70.9255 -210.24 -59.2044 GPRESSURE: 638750 -96.3289 -78.4235 -132.72 128.097 192.688 -312.345 -32.1296 -130.607 29.195 PRESSAVG: 638750 17.7363 -20.605 59.5521 -20.605 -24.1494 4.20465 59.5521 4.20465 10.3689 GPRESSAVG: 638750 13.1587 -30.3156 51.7488 -20.9785 -31.2936 12.0628 64.1157 -0.458157 21.1313 ENERGY: 638750 2845.2221 12408.5389 6502.9137 250.7817 -120622.7171 1336.2315 0.0000 0.0000 31972.3423 -65306.6868 311.3419 -65085.2256 -65085.6324 310.8935 14.9848 41.8515 459236.1661 1.3186 0.9988 PRESSURE: 638800 -507.411 -277.562 190.342 -277.562 -259.968 295.665 190.342 295.665 -132.426 GPRESSURE: 638800 -425.702 -274.733 138.655 -189.535 -156.777 166.127 110.551 228.849 -202.275 PRESSAVG: 638800 -33.8831 16.0329 31.0045 16.0329 -11.4234 -32.8392 31.0045 -32.8392 14.4586 GPRESSAVG: 638800 -33.7125 35.1644 48.1187 5.34869 -6.85421 -40.4017 21.534 -30.8342 8.61882 ENERGY: 638800 2946.9011 12279.4034 6527.2543 241.6415 -120731.6252 1363.4114 0.0000 0.0000 31971.4811 -65401.5324 311.3335 -65176.9240 -65184.1504 311.3078 -299.9351 -261.5849 458311.6387 -10.2826 -10.6493 PRESSURE: 638850 25.8831 -10.7587 -79.2419 -10.7587 -201.645 85.2978 -79.2419 85.2978 -246.88 GPRESSURE: 638850 8.92653 77.1186 -166.162 17.3921 -116.668 238.702 -97.2939 34.3038 -207.698 PRESSAVG: 638850 50.723 10.8325 -7.30499 10.8325 63.8736 -19.2409 -7.30499 -19.2409 50.4315 GPRESSAVG: 638850 55.9875 3.81096 -16.8812 16.5495 59.0812 -20.208 -9.54841 -8.89868 42.6252 ENERGY: 638850 2865.0754 12378.3644 6500.4300 254.6477 -121139.9386 1596.1216 0.0000 0.0000 31992.1342 -65553.1653 311.5346 -65331.7661 -65326.9704 310.0316 -140.8804 -105.1466 458014.0872 55.0093 52.5646 PRESSURE: 638900 -34.3003 -14.1886 83.9 -14.1886 159.485 -253.887 83.9 -253.887 -205.066 GPRESSURE: 638900 -17.96 7.06982 95.8334 100.854 167.882 -197.54 216.616 -208.514 -181.867 PRESSAVG: 638900 53.563 147.359 29.96 147.359 106.53 -132.275 29.96 -132.275 -79.8404 GPRESSAVG: 638900 54.8907 143.637 37.6191 145.139 101.77 -135.444 33.8077 -130.764 -77.9834 ENERGY: 638900 2867.1389 12537.7484 6548.5662 261.2265 -120729.7060 1380.2795 0.0000 0.0000 31674.8288 -65459.9176 308.4447 -65236.0046 -65242.4949 310.2889 -26.6270 -10.6486 459253.8032 26.7510 26.2258 PRESSURE: 638950 118.079 -144.985 7.22823 -144.985 -204.473 127.331 7.22823 127.331 474.803 GPRESSURE: 638950 154.116 -233.052 67.8191 -227.155 -166.435 198.222 -27.7674 149.476 430.861 PRESSAVG: 638950 -0.236305 50.8235 66.0085 50.8235 -69.4758 96.9045 66.0085 96.9045 -9.03939 GPRESSAVG: 638950 -2.69029 62.2251 62.6707 44.5948 -66.1617 91.4045 67.5439 89.9766 -13.384 ENERGY: 638950 2834.8425 12474.6429 6475.1206 263.1138 -120774.2623 1445.8147 0.0000 0.0000 31813.3773 -65467.3506 309.7939 -65247.8757 -65240.6479 309.2194 129.4695 139.5142 459181.0464 -26.2505 -27.4120 WRITING COORDINATES TO DCD FILE AT STEP 639000 WRITING COORDINATES TO RESTART FILE AT STEP 639000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 639000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 639000 198.347 256.773 17.7785 256.773 226.615 108.02 17.7785 108.02 208.163 GPRESSURE: 639000 160.013 357.834 -68.1496 265.292 164.786 31.5884 -87.3388 53.4666 405.298 PRESSAVG: 639000 59.4215 19.1844 45.1552 19.1844 19.4572 -93.4286 45.1552 -93.4286 139.03 GPRESSAVG: 639000 59.327 19.692 44.5301 15.4373 7.18488 -83.6198 35.0488 -105.091 148.28 TIMING: 639000 CPU: 3865.4, 0.0283886/step Wall: 3865.4, 0.0283886/step, 0.891086 hours remaining, 81564 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: 639000 2820.4516 12385.4188 6531.6300 274.5017 -121018.0662 1676.2461 0.0000 0.0000 32031.0298 -65298.7882 311.9134 -65079.2619 -65074.5638 311.3399 211.0417 243.3659 458754.6188 72.6363 71.5974 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 639000 PRESSURE: 639050 80.4859 -166.751 196.661 -166.751 217.542 29.7694 196.661 29.7694 19.0453 GPRESSURE: 639050 112.829 -200.074 150.216 -132.944 316.084 -27.1551 311.842 71.6411 -98.5489 PRESSAVG: 639050 68.6972 -38.4432 9.41389 -38.4432 -18.8691 -56.4072 9.41389 -56.4072 -55.0441 GPRESSAVG: 639050 64.4865 -38.6622 -8.41471 -41.7239 -19.785 -55.5199 22.5569 -48.6529 -55.1463 ENERGY: 639050 2899.4017 12326.5929 6489.3303 250.7039 -120566.8384 1307.4823 0.0000 0.0000 31832.1130 -65461.2143 309.9764 -65236.9331 -65251.5916 309.9254 105.6910 110.1214 458971.0930 -1.7387 -3.4816 PRESSURE: 639100 -48.378 151.088 -61.1996 151.088 96.7518 -87.0881 -61.1996 -87.0881 -366.984 GPRESSURE: 639100 20.1343 49.9495 -187.086 -15.373 65.4083 -243.203 -59.7393 -65.1018 -339.523 PRESSAVG: 639100 -27.4686 4.41719 -14.4265 4.41719 15.8855 -76.629 -14.4265 -76.629 51.3209 GPRESSAVG: 639100 -21.8853 -9.5426 -3.46627 18.4342 18.2622 -78.8797 -12.9944 -76.3228 41.4465 ENERGY: 639100 2876.6553 12438.1710 6487.1231 243.4899 -120542.0417 1246.9924 0.0000 0.0000 31836.9021 -65412.7079 310.0230 -65192.7548 -65191.1335 310.1698 -106.2035 -84.6602 458781.6390 13.2459 12.6078 PRESSURE: 639150 644.133 -347.25 -19.6113 -347.25 -88.0777 145.97 -19.6113 145.97 -132.886 GPRESSURE: 639150 720.954 -404.029 -110.031 -331.665 -66.6747 37.358 -14.0478 177.647 -112.171 PRESSAVG: 639150 39.6638 -104.416 -10.5113 -104.416 51.9829 34.1088 -10.5113 34.1088 -21.8236 GPRESSAVG: 639150 40.1856 -89.7477 -19.8254 -122.779 49.361 21.2645 -9.45257 41.2162 -20.3712 ENERGY: 639150 2821.2080 12335.3077 6473.4897 242.1773 -120738.9249 1246.6565 0.0000 0.0000 32050.1870 -65569.8988 312.0999 -65351.9540 -65339.6060 310.2210 141.0563 180.7025 458311.2090 23.2743 23.0585 PRESSURE: 639200 22.6236 -23.1551 -249.072 -23.1551 -297.366 -244.54 -249.072 -244.54 14.6107 GPRESSURE: 639200 1.81136 -107.366 -117.576 119.666 -314.562 -214.648 -185.81 -263.265 147.88 PRESSAVG: 639200 57.1868 -105.126 -18.1947 -105.126 -23.8323 -91.4679 -18.1947 -91.4679 -40.441 GPRESSAVG: 639200 60.3091 -110.162 -9.51759 -87.159 -20.9376 -75.383 -18.4048 -86.2177 -42.019 ENERGY: 639200 2963.7075 12416.3471 6523.7272 249.6020 -120637.4468 1279.2686 0.0000 0.0000 31784.3622 -65420.4322 309.5114 -65200.8041 -65197.9604 309.8876 -86.7107 -54.9567 458345.4498 -2.3622 -0.8825 PRESSURE: 639250 -176.018 100.125 -110.216 100.125 -44.9893 -213.577 -110.216 -213.577 77.5879 GPRESSURE: 639250 -72.5449 75.7469 -142.337 300.992 -83.4738 -159.3 -20.4283 -246.441 61.8398 PRESSAVG: 639250 33.6019 61.5794 -0.770971 61.5794 28.5756 -19.5133 -0.770971 -19.5133 -48.5086 GPRESSAVG: 639250 24.8366 70.3639 -0.262002 60.6441 19.896 -19.6852 -11.6577 -20.5935 -43.4171 ENERGY: 639250 2892.0384 12476.9209 6540.8078 268.2320 -120773.0857 1346.1626 0.0000 0.0000 31835.0038 -65413.9204 310.0045 -65190.5148 -65200.0314 310.4181 -47.8066 -31.3930 458499.2578 4.5563 0.4385 PRESSURE: 639300 -195.614 -132.819 -258.092 -132.819 -281.987 167.841 -258.092 167.841 -389.622 GPRESSURE: 639300 -122.833 -133.198 -302.093 -215.107 -215.861 151.321 -214.776 145.955 -467.778 PRESSAVG: 639300 18.4165 100.863 -51.4169 100.863 38.4648 47.2717 -51.4169 47.2717 -35.9025 GPRESSAVG: 639300 17.4999 96.2659 -57.6986 100.799 40.3864 46.4642 -39.6839 40.4208 -32.8067 ENERGY: 639300 2876.6821 12357.8520 6557.7875 280.8783 -120696.8411 1315.9269 0.0000 0.0000 31859.7052 -65448.0091 310.2450 -65227.9168 -65224.4377 310.5539 -289.0744 -268.8237 459793.8484 6.9929 8.3599 PRESSURE: 639350 -40.4298 253.538 67.118 253.538 232.433 -156.174 67.118 -156.174 -209.088 GPRESSURE: 639350 -80.8594 295.604 19.4423 173.861 206.257 -192.829 -12.1095 -70.7089 -114.279 PRESSAVG: 639350 11.8283 -25.9808 -86.8616 -25.9808 -40.6361 -8.59551 -86.8616 -8.59551 -81.3782 GPRESSAVG: 639350 11.0804 -21.9275 -83.1383 -38.4605 -44.0427 -11.4815 -91.6632 -10.4119 -79.4968 ENERGY: 639350 2943.2234 12284.8901 6505.7225 283.1016 -120782.8756 1435.1895 0.0000 0.0000 31774.1270 -65556.6215 309.4117 -65334.4067 -65339.7667 309.2195 -5.6948 3.7060 459609.9564 -36.7287 -37.4864 PRESSURE: 639400 -268.654 170.202 -239.302 170.202 12.3282 156.691 -239.302 156.691 149.262 GPRESSURE: 639400 -248.595 80.0238 -210.538 138.358 14.0933 5.4747 -193.556 195.997 224.148 PRESSAVG: 639400 10.8832 91.3451 -12.9007 91.3451 28.8032 30.149 -12.9007 30.149 -38.0492 GPRESSAVG: 639400 11.9739 80.5987 -15.9145 105.441 29.7682 31.2054 -21.2358 27.8411 -37.1016 ENERGY: 639400 2830.4851 12442.2036 6500.2035 288.0027 -120756.3845 1303.1564 0.0000 0.0000 31785.2913 -65607.0419 309.5204 -65384.9649 -65389.4771 309.1957 -35.6879 -3.4512 459117.1084 0.5457 1.5468 PRESSURE: 639450 -273.757 -23.2474 125.798 -23.2474 296.403 73.3109 125.798 73.3109 -270.677 GPRESSURE: 639450 -274.499 -155.093 52.4786 -56.4536 263.298 78.6627 23.8048 104.955 -178.143 PRESSAVG: 639450 32.5737 -9.80567 49.5777 -9.80567 24.1287 138.892 49.5777 138.892 -30.301 GPRESSAVG: 639450 37.0314 -15.5453 49.092 -15.7565 20.1601 138.522 54.4435 136.996 -32.1305 ENERGY: 639450 2892.5262 12556.9473 6552.1181 260.7005 -120988.9852 1469.0972 0.0000 0.0000 31646.2281 -65611.3679 308.1662 -65389.8815 -65391.4865 310.0397 -82.6774 -63.1147 459259.9768 8.8005 8.3537 PRESSURE: 639500 279.153 -59.44 -67.0577 -59.44 153.197 205.793 -67.0577 205.793 -179.822 GPRESSURE: 639500 288.837 -40.982 -62.7369 -181.447 135.656 64.8597 -84.085 162.366 -78.292 PRESSAVG: 639500 11.1614 33.9737 -14.8504 33.9737 6.57693 2.67772 -14.8504 2.67772 7.54119 GPRESSAVG: 639500 6.31905 38.2447 -16.9929 31.1794 12.3702 4.52749 -16.1889 4.45528 7.87243 TIMING: 639500 CPU: 3879.57, 0.0283563/step Wall: 3879.57, 0.0283563/step, 0.886134 hours remaining, 81557 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: 639500 2851.3246 12331.8115 6559.4348 253.9021 -120888.1455 1482.6459 0.0000 0.0000 31738.5392 -65670.4875 309.0651 -65448.6337 -65450.1741 309.3029 84.1762 115.4003 459245.7410 8.4265 8.8539 PRESSURE: 639550 -85.6823 -52.2684 123.672 -52.2684 -76.6628 60.4368 123.672 60.4368 11.1905 GPRESSURE: 639550 -10.9909 -60.7455 165.352 -71.6955 -13.4638 208.784 149.945 79.559 -44.4986 PRESSAVG: 639550 120.229 131.738 7.1345 131.738 24.987 -32.685 7.1345 -32.685 15.1145 GPRESSAVG: 639550 125.757 139.484 6.05248 124.996 30.4849 -33.0766 10.5628 -33.9604 7.99756 ENERGY: 639550 2895.5509 12222.4279 6529.8413 277.2650 -120692.1778 1261.7292 0.0000 0.0000 31767.7980 -65737.5656 309.3501 -65520.2970 -65507.8621 308.4431 -50.3849 -22.9844 459785.9036 53.4436 54.7465 PRESSURE: 639600 204.54 -337.378 24.9238 -337.378 152.678 114.751 24.9238 114.751 199.311 GPRESSURE: 639600 205.266 -341.502 214.929 -263.618 158.872 85.97 -44.3511 131.16 229.82 PRESSAVG: 639600 5.03348 -91.4379 54.1287 -91.4379 -127.395 -5.55242 54.1287 -5.55242 51.2143 GPRESSAVG: 639600 8.81662 -90.0157 63.1561 -85.4026 -131.781 -3.07617 50.4195 7.81701 50.8311 ENERGY: 639600 2910.3705 12272.6223 6498.8882 263.4621 -120902.0966 1595.6893 0.0000 0.0000 31708.4057 -65652.6585 308.7717 -65431.2936 -65435.4814 308.2881 185.5098 197.9862 459575.1093 -23.7159 -24.0446 PRESSURE: 639650 -276.501 -208.325 -290.296 -208.325 -237.668 -41.5223 -290.296 -41.5223 -389.545 GPRESSURE: 639650 -364.649 -225.991 -318.956 -185.701 -71.5929 -143.386 -214.12 -59.6899 -349.591 PRESSAVG: 639650 33.5868 -15.8784 110.335 -15.8784 48.0982 -13.4666 110.335 -13.4666 -102.572 GPRESSAVG: 639650 29.8044 -11.6153 106.698 -14.9215 53.571 -18.2712 115.409 -20.9144 -101.809 ENERGY: 639650 2873.1842 12486.8646 6548.2392 253.2446 -121037.2611 1448.0680 0.0000 0.0000 31748.7758 -65678.8846 309.1648 -65453.8608 -65468.3465 308.7591 -301.2382 -261.9441 458991.4589 -6.9624 -6.1445 PRESSURE: 639700 -240.702 -124.326 -9.04325 -124.326 310.765 -11.0871 -9.04325 -11.0871 -132.337 GPRESSURE: 639700 -195.375 -160.817 -81.7403 -86.124 309.69 -53.6156 45.7438 5.11647 -138.608 PRESSAVG: 639700 -3.69358 -2.37253 -137.86 -2.37253 -2.51066 69.941 -137.86 69.941 5.08167 GPRESSAVG: 639700 -0.0754053 -14.7828 -139.425 -11.167 -4.61803 81.6053 -147.051 67.946 3.23583 ENERGY: 639700 2864.2537 12409.2587 6576.7563 254.9528 -120425.9572 1131.0747 0.0000 0.0000 31689.2517 -65500.4092 308.5852 -65278.5516 -65284.3920 309.5319 -20.7582 -8.0976 460077.1866 -0.3742 -0.4859 PRESSURE: 639750 -6.27159 357.255 -292.966 357.255 67.0618 -45.3462 -292.966 -45.3462 308.652 GPRESSURE: 639750 50.6917 383.622 -307.631 282.507 27.2239 -36.2243 -245.993 -10.4602 353.042 PRESSAVG: 639750 -70.6966 47.4569 -170.32 47.4569 28.0942 -163.835 -170.32 -163.835 35.1883 GPRESSAVG: 639750 -64.6245 54.8004 -176.891 55.192 29.2106 -162.027 -171.836 -151.207 31.6922 ENERGY: 639750 2810.7100 12362.0839 6530.3484 270.9729 -120700.8183 1466.6345 0.0000 0.0000 31972.8305 -65287.2380 311.3466 -65070.2119 -65055.2794 310.7000 123.1475 143.6527 459026.7837 -2.4714 -1.2406 PRESSURE: 639800 629.566 352.786 -243.578 352.786 -40.9057 -161.524 -243.578 -161.524 532.554 GPRESSURE: 639800 662.675 413.535 -154.028 205.899 68.5023 -262.204 -140.834 -201.667 494.221 PRESSAVG: 639800 -18.4763 119.062 -29.6979 119.062 82.9596 90.5532 -29.6979 90.5532 -3.74858 GPRESSAVG: 639800 -21.3295 119.343 -22.6528 113.073 83.8335 87.9476 -31.7701 79.2036 -3.19451 ENERGY: 639800 2887.7583 12501.0537 6553.3270 263.1671 -120806.1956 1583.7377 0.0000 0.0000 31802.6528 -65214.4990 309.6895 -64989.1450 -65002.5549 310.3372 373.7380 408.4659 458436.8660 20.2449 19.7698 PRESSURE: 639850 189.987 -61.9643 -186.751 -61.9643 325.861 -92.3969 -186.751 -92.3969 -489.998 GPRESSURE: 639850 162.482 60.6979 -147.309 -74.4094 324.709 -101.586 -73.5826 -73.4704 -351.161 PRESSAVG: 639850 14.6796 -33.8181 38.2019 -33.8181 -32.7468 56.0762 38.2019 56.0762 41.0193 GPRESSAVG: 639850 16.4705 -35.733 31.1173 -29.4071 -32.8081 55.1136 42.5914 68.6276 35.9758 ENERGY: 639850 2834.4654 12482.0568 6532.8619 267.7582 -120600.4486 1261.6793 0.0000 0.0000 31986.8892 -65234.7377 311.4835 -65014.9647 -65010.4123 311.4884 8.6169 45.3432 459784.0052 7.6507 6.5461 PRESSURE: 639900 475.697 269.56 165.261 269.56 212.789 -279.19 165.261 -279.19 -60.6854 GPRESSURE: 639900 499.103 79.17 247.018 215.036 155.792 -259.834 92.6458 -140.244 41.8324 PRESSAVG: 639900 -15.291 -10.8882 60.0239 -10.8882 54.7711 -82.7893 60.0239 -82.7893 -30.9799 GPRESSAVG: 639900 -15.513 -10.9023 74.1285 -8.55812 48.0079 -70.5301 49.4409 -89.5858 -27.2374 ENERGY: 639900 2867.1029 12430.1259 6558.7918 249.6306 -120515.2355 1283.8163 0.0000 0.0000 31899.6854 -65226.0826 310.6344 -65003.6834 -65008.3877 310.6333 209.2668 232.2426 458605.5962 2.8334 1.7525 PRESSURE: 639950 130.058 221.107 83.7339 221.107 362.318 52.8558 83.7339 52.8558 -112.655 GPRESSURE: 639950 138.317 306.745 47.4945 139.235 407.253 -27.0921 109.463 66.4684 -118.047 PRESSAVG: 639950 32.0216 129.727 45.2512 129.727 95.5843 38.0607 45.2512 38.0607 69.7425 GPRESSAVG: 639950 26.0802 123.438 37.914 133.069 99.0306 31.6067 52.3826 41.908 70.2565 ENERGY: 639950 2790.4823 12436.0811 6545.5078 246.0536 -120510.5008 1246.3936 0.0000 0.0000 31924.8677 -65321.1148 310.8796 -65099.3464 -65097.9406 310.2095 126.5737 142.5078 457856.8512 65.7828 65.1225 PRESSURE: 640000 -149.102 264.648 -108.585 264.648 -383.581 -175.044 -108.585 -175.044 -267.63 GPRESSURE: 640000 -75.1461 140.359 -5.69069 260.586 -419.839 -37.3586 -108.946 -115.243 -240.129 PRESSAVG: 640000 23.1413 27.0612 68.7349 27.0612 -21.5743 -15.5621 68.7349 -15.5621 19.7285 GPRESSAVG: 640000 25.9628 26.3133 62.9196 31.7994 -26.1409 -24.7958 70.5751 -11.5392 18.8209 TIMING: 640000 CPU: 3894.1, 0.0290483/step Wall: 3894.1, 0.0290483/step, 0.903726 hours remaining, 81625 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: 640000 2869.8158 12329.3607 6528.0088 251.4714 -120591.7102 1350.9662 0.0000 0.0000 31860.8020 -65401.2853 310.2557 -65182.4409 -65167.3890 310.5494 -266.7712 -245.0383 459381.8274 7.0985 6.2143 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 640000 WRITING COORDINATES TO DCD FILE AT STEP 640000 WRITING COORDINATES TO RESTART FILE AT STEP 640000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 640000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 640050 118.691 245.795 -294.154 245.795 256.135 -125.083 -294.154 -125.083 441.391 GPRESSURE: 640050 286.549 170.435 -290.073 213.505 244.372 -104.434 -327.224 26.729 403.007 PRESSAVG: 640050 83.7711 45.5323 -37.0144 45.5323 -12.5185 -67.2807 -37.0144 -67.2807 -19.5839 GPRESSAVG: 640050 87.2591 41.9958 -24.9392 51.4964 -5.2642 -61.8025 -41.147 -68.4377 -23.2663 ENERGY: 640050 2801.5831 12456.1836 6501.2199 265.9886 -121010.2556 1681.6870 0.0000 0.0000 31719.7923 -65583.8011 308.8826 -65364.0906 -65354.7464 309.1266 272.0723 311.3092 459593.3903 17.2229 19.5762 PRESSURE: 640100 153.321 389.883 65.0822 389.883 357.099 219.465 65.0822 219.465 480.511 GPRESSURE: 640100 201.062 258.445 162.94 284.482 332.219 8.70097 49.9941 177.923 547.792 PRESSAVG: 640100 -79.6285 -11.1075 61.0889 -11.1075 48.4217 32.2963 61.0889 32.2963 -9.13191 GPRESSAVG: 640100 -72.9837 -3.99622 54.6692 -12.9118 38.4159 32.4926 54.5047 29.9936 -4.5773 ENERGY: 640100 2906.4342 12437.3441 6560.3550 272.5918 -120944.8562 1555.2758 0.0000 0.0000 31794.1410 -65418.7143 309.6066 -65196.1501 -65200.0811 309.9134 330.3103 360.3576 459293.7446 -13.4462 -13.0484 PRESSURE: 640150 -430.598 157.414 129.293 157.414 -242.47 16.1448 129.293 16.1448 332.822 GPRESSURE: 640150 -458.568 282.966 263.291 128.114 -252.744 77.5879 103.479 102.464 376.906 PRESSAVG: 640150 13.0218 -1.12648 60.5189 -1.12648 -30.2238 -23.2885 60.5189 -23.2885 62.4618 GPRESSAVG: 640150 2.7774 2.83392 63.6214 -8.07873 -26.8896 -22.0183 52.4217 -12.9095 66.76 ENERGY: 640150 2893.6457 12387.0952 6506.9130 261.5760 -120756.8042 1451.6797 0.0000 0.0000 31936.2415 -65319.6530 310.9903 -65094.2493 -65103.9795 311.0561 -113.4153 -111.4686 460166.7832 15.0866 14.2159 PRESSURE: 640200 -507.064 16.5503 -188.545 16.5503 -81.1878 52.7425 -188.545 52.7425 89.5079 GPRESSURE: 640200 -408.769 26.5708 -278.649 -180.866 -148.279 122.528 -79.8429 66.6838 157.778 PRESSAVG: 640200 -99.7634 95.0015 -84.9947 95.0015 68.5501 74.3101 -84.9947 74.3101 -28.3121 GPRESSAVG: 640200 -90.9151 89.1396 -100.732 88.3487 62.2455 87.6127 -69.775 63.0405 -24.1488 ENERGY: 640200 2859.4126 12400.9701 6560.3241 263.2042 -120573.2899 1255.0637 0.0000 0.0000 31862.0858 -65372.2293 310.2682 -65149.7713 -65152.3622 309.8320 -166.2479 -133.0898 460437.2043 -19.8418 -17.6061 PRESSURE: 640250 39.5825 -7.04816 -193.192 -7.04816 868.422 286.368 -193.192 286.368 501.781 GPRESSURE: 640250 17.6543 -98.2051 -70.8644 150.59 868.647 259.236 -228.705 348.047 570.865 PRESSAVG: 640250 22.1642 35.0878 -20.2234 35.0878 -34.0901 84.3052 -20.2234 84.3052 10.94 GPRESSAVG: 640250 17.7126 41.0017 -15.1381 37.9652 -29.8291 71.557 -27.1706 96.8189 8.51417 ENERGY: 640250 2838.7173 12470.1576 6502.8863 260.8995 -121194.9509 1799.8395 0.0000 0.0000 32077.7495 -65244.7013 312.3683 -65028.0810 -65008.8140 310.8104 469.9287 485.7222 459044.9345 -0.3286 -1.2008 PRESSURE: 640300 -90.5763 -48.8206 166.073 -48.8206 -212.824 3.70522 166.073 3.70522 -636.699 GPRESSURE: 640300 -98.3029 -159.881 151.477 -105.702 -144.214 163.252 152.67 -54.8782 -654.474 PRESSAVG: 640300 -2.32194 47.1872 -82.0323 47.1872 88.5111 -13.754 -82.0323 -13.754 -4.63067 GPRESSAVG: 640300 -3.49238 53.1169 -88.3682 38.8307 90.4548 -1.13919 -75.5667 -31.0191 -3.85688 ENERGY: 640300 2939.0075 12440.5908 6534.7643 287.8199 -120965.5211 1405.9373 0.0000 0.0000 32126.2261 -65231.1753 312.8404 -65010.6204 -65001.3142 312.0000 -313.3664 -298.9971 460545.4496 27.1862 27.7019 PRESSURE: 640350 -63.3994 152.662 -165.3 152.662 356.215 223.606 -165.3 223.606 -51.982 GPRESSURE: 640350 -0.653666 226.589 -220.135 320.325 289.764 222.888 -400.211 88.9985 21.9689 PRESSAVG: 640350 -66.6106 -18.9627 -84.037 -18.9627 -13.5687 12.1364 -84.037 12.1364 35.2596 GPRESSAVG: 640350 -72.2545 -26.0465 -86.9992 -8.15094 -12.6877 -0.0149153 -97.0283 18.4348 35.7332 ENERGY: 640350 2911.1669 12402.8802 6555.0116 258.4472 -120653.6817 1453.5400 0.0000 0.0000 31731.7385 -65340.8973 308.9989 -65118.8396 -65116.4334 311.1158 80.2779 103.6932 461431.4790 -14.9732 -16.4030 PRESSURE: 640400 285.552 23.3045 165.707 23.3045 -119.249 -31.6825 165.707 -31.6825 -574.01 GPRESSURE: 640400 282.185 88.5865 214.604 -60.017 -47.7952 64.1597 180.112 -39.9408 -492.495 PRESSAVG: 640400 -113.852 4.71033 -57.9594 4.71033 -21.6315 -75.784 -57.9594 -75.784 -38.7484 GPRESSAVG: 640400 -106.329 22.1042 -66.0886 14.7231 -29.9007 -69.9851 -44.2058 -71.4453 -38.8511 ENERGY: 640400 2958.0040 12327.6596 6531.9839 244.0014 -120770.4231 1310.7565 0.0000 0.0000 32028.9955 -65369.0223 311.8936 -65147.8126 -65141.1431 310.4475 -135.9024 -86.0352 459490.0273 -58.0773 -58.3603 PRESSURE: 640450 58.52 -73.5041 -424.842 -73.5041 65.5015 99.2763 -424.842 99.2763 -261.327 GPRESSURE: 640450 54.8991 -113.203 -275.286 -302.773 160.594 150.149 -347.845 102.765 -286.163 PRESSAVG: 640450 110.714 -12.4078 -49.5181 -12.4078 -77.6211 53.1245 -49.5181 53.1245 -28.7403 GPRESSAVG: 640450 113.715 -20.8071 -36.514 -23.0771 -76.82 52.7253 -58.0445 52.6905 -30.3795 ENERGY: 640450 2883.8605 12435.9456 6536.7855 264.1961 -120676.0996 1342.9233 0.0000 0.0000 31844.9729 -65367.4158 310.1016 -65146.8909 -65137.8049 310.4968 -45.7685 -23.5564 458703.8546 1.4510 2.1717 PRESSURE: 640500 207.248 198.286 536.7 198.286 -352.704 99.7934 536.7 99.7934 450.675 GPRESSURE: 640500 240.498 281.443 467.73 243.094 -320.908 133.862 533.244 20.0658 459.506 PRESSAVG: 640500 -27.5018 -80.8486 28.517 -80.8486 -82.2302 -51.0829 28.517 -51.0829 -20.5478 GPRESSAVG: 640500 -30.4459 -82.6541 12.2645 -85.0949 -72.8434 -41.4058 34.0679 -61.8095 -24.5536 TIMING: 640500 CPU: 3908.37, 0.0285497/step Wall: 3908.37, 0.0285497/step, 0.884249 hours remaining, 81574 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: 640500 2815.8665 12301.2990 6534.8523 240.5234 -120526.8491 1337.4615 0.0000 0.0000 31920.5513 -65376.2949 310.8376 -65154.9465 -65152.9322 309.8429 101.7395 126.3652 459754.0329 -43.4266 -42.6143 PRESSURE: 640550 -82.4519 116.395 114.321 116.395 124.935 64.1927 114.321 64.1927 127.556 GPRESSURE: 640550 -81.4028 110.743 146.412 167.289 115.702 21.2328 107.933 1.49815 133.865 PRESSAVG: 640550 -38.2547 -1.44222 -72.8688 -1.44222 128.114 -78.2598 -72.8688 -78.2598 -39.0533 GPRESSAVG: 640550 -43.1192 3.95734 -71.2421 5.07249 120.188 -79.1038 -74.6719 -79.7936 -37.9576 ENERGY: 640550 2830.0147 12404.2100 6470.6460 259.3260 -120916.8766 1371.5111 0.0000 0.0000 32097.3506 -65483.8181 312.5592 -65261.6991 -65263.5518 310.6852 56.6798 56.0547 459240.0158 16.9355 13.0370 PRESSURE: 640600 -167.266 -126.259 -228.302 -126.259 -156.961 -78.0307 -228.302 -78.0307 -44.3083 GPRESSURE: 640600 -151.041 -172.785 -298.848 -101.984 -81.1929 5.03976 -66.6856 -100.344 -35.8491 PRESSAVG: 640600 -12.7101 -8.04397 -42.6886 -8.04397 71.8043 -16.002 -42.6886 -16.002 10.7987 GPRESSAVG: 640600 -14.834 -10.4722 -45.4636 -0.430764 71.1719 -8.4401 -50.4013 -3.26442 16.6001 ENERGY: 640600 2884.5839 12404.6526 6573.6638 247.2118 -120818.1077 1443.8829 0.0000 0.0000 31700.7306 -65563.3821 308.6970 -65341.4379 -65346.1113 310.6190 -122.8449 -89.3611 458996.3051 23.2976 24.3127 PRESSURE: 640650 105.219 144.022 -28.9297 144.022 -103.283 1.51681 -28.9297 1.51681 194.305 GPRESSURE: 640650 224.927 31.8724 -13.246 310.922 -207.928 -60.162 21.7013 27.4233 170.415 PRESSAVG: 640650 47.2948 -11.3527 -21.9328 -11.3527 1.13151 -59.0674 -21.9328 -59.0674 -20.483 GPRESSAVG: 640650 43.1433 -19.8386 -7.37984 -13.867 8.92339 -61.9522 -30.6192 -71.8688 -28.3957 ENERGY: 640650 2777.2350 12439.4805 6479.3981 249.3756 -120534.1243 1189.4197 0.0000 0.0000 31697.5381 -65701.6773 308.6659 -65478.4529 -65487.5634 309.2576 65.4137 62.4712 459212.5017 9.3144 7.8903 PRESSURE: 640700 -97.6575 198.402 -104.036 198.402 -19.3281 67.8112 -104.036 67.8112 -72.7449 GPRESSURE: 640700 42.6315 32.5675 -340.62 165.027 -81.2879 -38.9397 -26.8777 102.797 -32.5311 PRESSAVG: 640700 12.6654 211.355 -182.969 211.355 40.4675 -40.0787 -182.969 -40.0787 56.0856 GPRESSAVG: 640700 19.2 199.672 -187.77 202.477 29.0904 -37.9657 -186.793 -30.9957 64.7851 ENERGY: 640700 2880.2316 12324.1168 6490.2598 268.2301 -120563.1026 1141.4298 0.0000 0.0000 31793.4224 -65665.4121 309.5996 -65446.1527 -65439.5562 308.8080 -63.2435 -23.7292 458831.1036 36.4062 37.6919 PRESSURE: 640750 86.9823 -5.44426 47.4692 -5.44426 -13.2319 265.732 47.4692 265.732 386.695 GPRESSURE: 640750 -59.492 2.90684 11.9151 -241.036 139.809 128.72 -18.5338 255.428 445.674 PRESSAVG: 640750 -26.1529 24.6803 -124.4 24.6803 -2.29852 27.2906 -124.4 27.2906 -84.6167 GPRESSAVG: 640750 -39.0542 37.3887 -130.296 24.7003 10.9992 23.8119 -130.188 17.8712 -89.6206 ENERGY: 640750 2881.9650 12414.0133 6515.0188 271.0892 -120621.9513 1308.9303 0.0000 0.0000 31785.0296 -65445.9051 309.5179 -65226.4310 -65222.1759 309.8718 153.4819 175.3301 459653.1670 -37.6894 -39.2252 PRESSURE: 640800 -191.65 -157.68 -189.506 -157.68 -110.527 -326.174 -189.506 -326.174 -321.013 GPRESSURE: 640800 -13.9414 -197.738 -139.977 -224.896 -153.242 -259.609 -85.804 -234.873 -398.373 PRESSAVG: 640800 -11.4518 91.3018 66.0434 91.3018 -24.7049 -147.047 66.0434 -147.047 -108.89 GPRESSAVG: 640800 -13.5885 87.6223 71.869 97.0376 -27.1505 -149.815 79.8037 -129.828 -101.226 ENERGY: 640800 2863.9865 12369.5426 6519.9133 281.2551 -120609.6220 1174.0089 0.0000 0.0000 31927.3700 -65473.5456 310.9040 -65257.6738 -65238.9906 309.8038 -207.7299 -188.5188 458814.0905 -48.3489 -47.3217 PRESSURE: 640850 254.453 -186.892 -168.951 -186.892 332.857 -119.941 -168.951 -119.941 -139.583 GPRESSURE: 640850 256.567 -147.002 -256.043 -259.916 367.26 77.6082 -125.297 -308.469 -132.889 PRESSAVG: 640850 -42.8371 -51.0118 -77.139 -51.0118 27.9062 -6.37838 -77.139 -6.37838 19.4436 GPRESSAVG: 640850 -36.8701 -52.1955 -82.0173 -49.1839 33.8832 -2.92877 -68.6316 -18.0305 16.2624 ENERGY: 640850 2787.1983 12477.3747 6575.8869 283.5452 -120809.5905 1355.0450 0.0000 0.0000 31813.9834 -65516.5569 309.7998 -65296.1919 -65295.4521 310.4975 149.2422 163.6459 457440.4251 1.5043 4.4252 PRESSURE: 640900 228.016 -136.83 -50.0547 -136.83 -253.443 6.57166 -50.0547 6.57166 344.502 GPRESSURE: 640900 123.127 -269.45 -145.898 -160.148 -182.547 153.746 -109.865 -3.38503 408.053 PRESSAVG: 640900 12.553 -47.2722 -196.205 -47.2722 79.9903 -96.2148 -196.205 -96.2148 -11.0739 GPRESSAVG: 640900 4.23303 -57.3951 -196.681 -49.7309 80.8605 -94.6813 -203.729 -100.005 -6.95155 ENERGY: 640900 2878.2660 12337.2216 6540.6102 281.6785 -120806.6599 1408.3197 0.0000 0.0000 31778.0098 -65582.5541 309.4495 -65364.2039 -65353.9599 309.9310 106.3584 116.2108 457108.3117 27.1565 26.0473 PRESSURE: 640950 -196.841 -131.167 -464.619 -131.167 -263.775 6.49263 -464.619 6.49263 169.924 GPRESSURE: 640950 -186.155 -103.425 -317.288 -149.465 -234.226 -63.1771 -352.613 81.0393 182.715 PRESSAVG: 640950 -40.318 -83.9603 -190.477 -83.9603 6.49434 -25.6142 -190.477 -25.6142 94.557 GPRESSAVG: 640950 -31.791 -76.3798 -190.976 -84.0051 4.41367 -15.4171 -189.761 -27.0543 94.0784 ENERGY: 640950 2923.4500 12451.1589 6509.5515 274.8313 -120714.3099 1260.5943 0.0000 0.0000 31912.0705 -65382.6535 310.7550 -65161.6377 -65163.5115 310.0083 -96.8973 -79.2222 458168.7796 20.2444 22.2337 WRITING COORDINATES TO DCD FILE AT STEP 641000 WRITING COORDINATES TO RESTART FILE AT STEP 641000 FINISHED WRITING RESTART COORDINATES PRESSURE: 641000 -347.188 -22.8975 42.2149 -22.8975 -186.854 -278.668 42.2149 -278.668 -151.698 GPRESSURE: 641000 -436.879 86.8851 -43.1019 -18.76 -164.587 -0.375399 61.2187 -239.507 -42.1075 PRESSAVG: 641000 29.7765 69.5458 -141.049 69.5458 1.93259 21.9054 -141.049 21.9054 22.814 GPRESSAVG: 641000 29.792 66.9005 -142.938 74.9976 4.78543 12.8818 -135.128 29.6168 16.4169 TIMING: 641000 CPU: 3922.73, 0.0287216/step Wall: 3922.73, 0.0287216/step, 0.885583 hours remaining, 81727 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: 641000 2886.3855 12404.4830 6533.4323 282.2337 -120725.5618 1240.9884 0.0000 0.0000 32012.7938 -65365.2451 311.7358 -65143.8920 -65142.8783 310.4097 -228.5799 -214.5244 458113.9395 18.1744 16.9981 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 641000 WRITING VELOCITIES TO RESTART FILE AT STEP 641000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 641050 -260.181 -256.853 -215.894 -256.853 -190.91 -164.1 -215.894 -164.1 -174.713 GPRESSURE: 641050 -191.906 -286.528 -275.132 -84.7925 -228.551 -114.523 -217.848 -253.006 -145.905 PRESSAVG: 641050 38.406 -26.5822 -124.651 -26.5822 22.9821 -36.9728 -124.651 -36.9728 1.56057 GPRESSAVG: 641050 36.0749 -12.6784 -125.94 -27.8151 17.3304 -34.7776 -123.565 -46.1897 7.22975 ENERGY: 641050 2863.9231 12425.4617 6548.1734 278.8380 -120456.6048 1228.0217 0.0000 0.0000 31684.2381 -65427.9489 308.5364 -65206.1721 -65205.6026 309.7942 -208.6011 -188.7873 458882.5591 20.9829 20.2117 PRESSURE: 641100 -57.1604 -56.937 120.428 -56.937 -142.914 -154.362 120.428 -154.362 -264.981 GPRESSURE: 641100 -14.9104 -6.60724 -16.3003 -127.551 -173.241 -338.164 101.574 -174.27 -170.353 PRESSAVG: 641100 21.3988 -85.4577 -6.55573 -85.4577 7.74122 -107.689 -6.55573 -107.689 -51.0307 GPRESSAVG: 641100 27.2101 -97.2292 -7.69749 -75.3988 1.9053 -110.576 -5.33876 -97.7381 -48.7216 ENERGY: 641100 2927.2929 12436.6499 6525.8219 258.8673 -120761.2785 1288.1725 0.0000 0.0000 31887.9332 -65436.5408 310.5199 -65214.7393 -65215.3290 309.6098 -155.0184 -119.5015 458524.1794 -7.2969 -6.5354 PRESSURE: 641150 -495.95 283.011 -207.094 283.011 -354.857 -299.51 -207.094 -299.51 -307.86 GPRESSURE: 641150 -404.308 224.77 -157.941 215.26 -297.947 -272.121 -236.987 -271.289 -383.615 PRESSAVG: 641150 52.4356 17.0721 -103.819 17.0721 27.0039 -50.2849 -103.819 -50.2849 -41.6024 GPRESSAVG: 641150 62.2301 26.9047 -92.1687 0.415082 28.1857 -50.6552 -115.502 -53.6207 -46.2709 ENERGY: 641150 2927.7324 12430.5349 6525.0536 269.2551 -120593.1991 1182.3271 0.0000 0.0000 31788.9933 -65469.3027 309.5565 -65244.1348 -65254.8867 310.2248 -386.2219 -361.9564 458559.6683 12.6124 14.7150 PRESSURE: 641200 254.135 114.147 41.3294 114.147 213.611 249.706 41.3294 249.706 342.312 GPRESSURE: 641200 302.169 119.343 45.7755 5.61846 180.39 265.592 -19.6633 242.394 382.191 PRESSAVG: 641200 74.5166 19.9548 -56.3876 19.9548 16.2315 -19.9237 -56.3876 -19.9237 22.4592 GPRESSAVG: 641200 63.8743 19.9991 -65.5863 28.1647 17.4142 -3.57021 -44.0297 -25.5798 32.4091 ENERGY: 641200 2857.3470 12351.8640 6583.7502 251.9081 -120983.5859 1609.0410 0.0000 0.0000 31877.4374 -65452.2382 310.4177 -65229.1854 -65233.4312 310.4115 270.0191 288.2498 457035.9867 37.7358 37.8992 PRESSURE: 641250 32.8735 207.016 -325.747 207.016 123.397 -110.282 -325.747 -110.282 -167.781 GPRESSURE: 641250 11.91 216.467 -216.45 43.0903 186.696 -184.12 -275.226 -234.054 -188.693 PRESSAVG: 641250 -38.6577 -52.7025 42.0719 -52.7025 53.8709 52.1696 42.0719 52.1696 -65.5129 GPRESSAVG: 641250 -33.8353 -54.5185 41.8551 -67.9315 57.6029 37.6946 34.5816 38.8497 -71.3841 ENERGY: 641250 2875.5151 12361.6626 6565.6711 272.3296 -120830.4388 1343.4230 0.0000 0.0000 31976.5585 -65435.2789 311.3829 -65216.2714 -65205.9825 310.5473 -3.8370 3.3046 457897.4735 -16.7666 -15.8721 PRESSURE: 641300 -363.173 -62.2153 117.418 -62.2153 183.261 -211.164 117.418 -211.164 159.706 GPRESSURE: 641300 -288.769 -67.4948 48.2954 -296.511 218.356 -27.9207 -25.036 -78.8804 172.289 PRESSAVG: 641300 110.96 9.85978 22.0788 9.85978 5.61584 -70.5446 22.0788 -70.5446 -69.0444 GPRESSAVG: 641300 102.121 3.46894 19.1313 9.25719 10.7018 -66.97 23.6933 -57.7486 -64.2421 ENERGY: 641300 2838.5985 12382.0001 6572.0142 267.6662 -120681.9156 1396.3983 0.0000 0.0000 31696.5223 -65528.7161 308.6560 -65304.0010 -65317.7725 310.3397 -6.7355 33.9587 459227.3887 15.8437 16.1935 PRESSURE: 641350 -167.715 57.3381 0.522173 57.3381 -117.725 -27.9569 0.522173 -27.9569 -87.2128 GPRESSURE: 641350 -189.148 150.514 40.3089 86.1668 -143.247 -33.6997 90.1118 -102.988 46.8054 PRESSAVG: 641350 -66.2554 19.4915 -51.6824 19.4915 -35.1025 -85.5434 -51.6824 -85.5434 -25.548 GPRESSAVG: 641350 -49.0639 20.0625 -51.4263 20.2424 -47.7188 -91.7592 -53.8229 -81.0571 -37.0757 ENERGY: 641350 2836.7462 12337.7513 6576.8054 260.1068 -120786.8497 1260.5428 0.0000 0.0000 31919.8629 -65595.0344 310.8308 -65380.2087 -65359.9687 309.2722 -124.2174 -95.1968 458653.0511 -42.3019 -44.6195 PRESSURE: 641400 -154.506 -300.7 -36.4752 -300.7 294.993 -127.89 -36.4752 -127.89 9.22126 GPRESSURE: 641400 -151.63 -307.804 -62.3314 -205.807 328.17 -96.6775 91.2119 -292.738 36.4209 PRESSAVG: 641400 16.8722 -65.1114 -45.2003 -65.1114 109.148 -26.0071 -45.2003 -26.0071 -72.4788 GPRESSAVG: 641400 5.44466 -72.2591 -30.8792 -59.9213 106.908 -22.9692 -42.9818 -37.974 -63.8547 ENERGY: 641400 2876.9040 12453.3163 6535.4616 255.0611 -121002.4374 1451.2167 0.0000 0.0000 31909.3336 -65521.1440 310.7283 -65306.3289 -65285.5916 310.8451 49.9029 70.9869 456592.7334 17.8471 16.1661 PRESSURE: 641450 -449.947 141.338 -52.5477 141.338 -337.014 -234.626 -52.5477 -234.626 -498.618 GPRESSURE: 641450 -342.185 281.217 -91.4173 -144.028 -327.052 -119.194 40.1828 -161.15 -501.209 PRESSAVG: 641450 39.4595 -48.4226 -136.655 -48.4226 46.7898 -90.9407 -136.655 -90.9407 -8.86564 GPRESSAVG: 641450 44.6881 -32.0979 -143.606 -64.4934 45.732 -91.4924 -144.421 -95.2736 -5.0931 ENERGY: 641450 2888.7371 12401.4043 6581.6214 291.3883 -120993.0989 1351.9928 0.0000 0.0000 31943.7443 -65534.2108 311.0634 -65313.1230 -65311.1272 311.1158 -428.5268 -390.1486 456670.3735 25.7945 28.4423 PRESSURE: 641500 -383.139 -83.4528 132.336 -83.4528 76.2476 -21.0908 132.336 -21.0908 -130.442 GPRESSURE: 641500 -353.872 -6.68325 248.338 -139.417 45.1104 -24.2547 88.8257 15.0334 -47.053 PRESSAVG: 641500 81.3586 -116.788 87.8792 -116.788 23.5622 49.2609 87.8792 49.2609 8.19031 GPRESSAVG: 641500 79.184 -132.899 86.1827 -99.6414 31.4044 50.1059 100.609 58.3207 4.87565 TIMING: 641500 CPU: 3936.98, 0.028484/step Wall: 3936.98, 0.0284841/step, 0.874302 hours remaining, 81604 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: 641500 2925.6859 12457.6742 6591.5604 252.8769 -120624.9593 946.1058 0.0000 0.0000 32046.0230 -65405.0333 312.0594 -65182.2270 -65187.1618 310.2987 -145.7777 -118.6050 458993.0955 37.7037 38.4880 PRESSURE: 641550 317.453 139.679 144.575 139.679 -257.153 49.1832 144.575 49.1832 -410.565 GPRESSURE: 641550 315.08 160.845 142.427 82.6023 -248.516 -53.0689 41.9715 -176.06 -362.423 PRESSAVG: 641550 -67.2695 40.7062 -54.706 40.7062 -85.5353 -22.9847 -54.706 -22.9847 -50.223 GPRESSAVG: 641550 -79.566 56.3913 -50.3007 30.6744 -77.9974 -31.1288 -60.1223 -16.4754 -42.6035 ENERGY: 641550 2902.8625 12464.4957 6567.4719 265.2881 -120665.6976 1273.8527 0.0000 0.0000 31742.5764 -65449.1502 309.1045 -65224.0098 -65236.4117 310.2342 -116.7549 -98.6200 458820.7168 -67.6760 -66.7223 PRESSURE: 641600 -153.652 251.198 -397.221 251.198 309.893 25.0817 -397.221 25.0817 633.237 GPRESSURE: 641600 95.3191 158.53 -405.927 338.61 212.846 98.5455 -455.389 -82.0695 562.351 PRESSAVG: 641600 73.8618 -89.6708 -19.071 -89.6708 105.691 -97.1653 -19.071 -97.1653 80.8071 GPRESSAVG: 641600 79.4774 -102.349 -30.8303 -84.7491 96.8424 -92.7028 -19.8118 -95.7225 77.3206 ENERGY: 641600 2899.2112 12423.9944 6526.3965 274.0659 -120838.8145 1511.1668 0.0000 0.0000 31734.5280 -65469.4517 309.0261 -65249.7625 -65239.6437 310.6431 263.1590 290.1718 458639.6507 86.7867 84.5468 PRESSURE: 641650 -18.6313 24.675 -22.0646 24.675 438.367 190.833 -22.0646 190.833 177.89 GPRESSURE: 641650 65.5407 18.3701 48.3035 99.656 439.728 121.379 -83.7278 225.098 162.256 PRESSAVG: 641650 -24.8663 -26.2064 -13.2453 -26.2064 56.1814 -68.5014 -13.2453 -68.5014 15.1981 GPRESSAVG: 641650 -13.9722 -32.1314 -3.50345 -36.4939 57.109 -70.1718 -36.9003 -69.1389 8.47488 ENERGY: 641650 2915.0688 12310.8156 6476.5683 245.2264 -120653.9818 1422.5856 0.0000 0.0000 31767.7631 -65515.9540 309.3497 -65296.6134 -65284.3793 309.2261 199.2088 222.5083 459353.6601 15.5044 17.2039 PRESSURE: 641700 403.356 -106.808 93.5381 -106.808 -478.52 -328.138 93.5381 -328.138 155.653 GPRESSURE: 641700 375.187 -84.4747 69.882 -22.5064 -469.217 -357.533 -20.7502 -245.27 206.71 PRESSAVG: 641700 137.352 -55.0726 -53.7996 -55.0726 -56.5656 30.0874 -53.7996 30.0874 -97.8772 GPRESSAVG: 641700 129.89 -42.914 -61.341 -60.1786 -54.5683 33.0345 -39.6972 26.8193 -93.65 ENERGY: 641700 2912.7220 12294.8973 6568.0845 279.1791 -120945.2851 1621.3908 0.0000 0.0000 31872.3233 -65396.6881 310.3679 -65178.9057 -65165.0961 310.0205 26.8299 37.5597 458901.3510 -5.6969 -6.1095 PRESSURE: 641750 101.691 176.254 -97.0429 176.254 -326.496 31.6825 -97.0429 31.6825 -520.68 GPRESSURE: 641750 222.098 255.463 -37.4888 259.327 -244.485 -96.2498 -165.31 -35.9743 -594.051 PRESSAVG: 641750 14.7691 -49.0082 -35.1149 -49.0082 38.5423 -2.33951 -35.1149 -2.33951 1.70628 GPRESSAVG: 641750 21.0835 -49.9837 -36.7476 -50.7804 41.2563 -8.24615 -29.6854 -6.88335 -3.56402 ENERGY: 641750 2934.3690 12526.9787 6556.6301 258.7195 -120838.5211 1386.7988 0.0000 0.0000 31774.7633 -65400.2618 309.4179 -65178.0500 -65179.1604 309.5628 -248.4949 -205.4794 459812.6366 18.3392 19.5919 PRESSURE: 641800 -572.688 -36.4095 53.4888 -36.4095 -5.66058 319.669 53.4888 319.669 -513.507 GPRESSURE: 641800 -512.432 -36.8238 -28.9819 -48.9133 -62.8525 353.42 -172.496 295.456 -394.148 PRESSAVG: 641800 21.2299 -9.48771 -8.61002 -9.48771 13.6405 31.6964 -8.61002 31.6964 -23.4556 GPRESSAVG: 641800 16.4758 -0.128135 -9.8717 -11.2756 14.8969 34.7326 -11.5146 32.7088 -26.9135 ENERGY: 641800 2850.0186 12507.4938 6601.3968 261.9343 -120932.2179 1377.9278 0.0000 0.0000 31809.3180 -65524.1287 309.7544 -65302.0117 -65303.9311 309.6568 -363.9518 -323.1442 460600.2923 3.8049 1.4864 PRESSURE: 641850 42.4442 47.5883 -321.753 47.5883 -103.003 46.1294 -321.753 46.1294 -7.40053 GPRESSURE: 641850 -0.796955 -6.41381 -252.667 -77.5967 -30.1271 112.284 -327.591 -84.368 17.1251 PRESSAVG: 641850 -54.5912 -37.5494 -39.4603 -37.5494 10.4684 26.8221 -39.4603 26.8221 -57.4264 GPRESSAVG: 641850 -53.9488 -56.1744 -38.1057 -29.3468 10.0927 20.6801 -46.8071 36.1557 -60.5515 ENERGY: 641850 2889.9898 12372.7100 6541.8640 235.7037 -121057.9811 1611.9410 0.0000 0.0000 31924.6337 -65481.1389 310.8773 -65258.5324 -65262.2555 310.3300 -22.6530 -4.5997 459527.6963 -33.8497 -34.8025 PRESSURE: 641900 65.6192 -269.816 -125.317 -269.816 579.494 261.71 -125.317 261.71 315.318 GPRESSURE: 641900 155.379 -166.059 -28.5107 -318.761 574.293 284.222 -130.165 183.08 287.893 PRESSAVG: 641900 -44.9727 -87.6308 22.4121 -87.6308 0.481786 -42.6374 22.4121 -42.6374 -33.331 GPRESSAVG: 641900 -37.7911 -75.9396 28.2918 -105.221 -7.41206 -37.5663 27.9425 -51.1821 -34.4639 ENERGY: 641900 2890.1165 12413.5480 6533.1579 268.7389 -121237.8408 1735.6918 0.0000 0.0000 31876.3227 -65520.2650 310.4069 -65298.8920 -65297.7637 310.7297 320.1438 339.1882 459467.7834 -25.9406 -26.5557 PRESSURE: 641950 342.535 -93.4899 -103.337 -93.4899 98.1186 -101.163 -103.337 -101.163 -42.7611 GPRESSURE: 641950 311.539 -165.263 -167.574 26.5323 60.7019 94.2112 -143.449 -81.6805 54.2476 PRESSAVG: 641950 -63.4107 -41.6544 28.445 -41.6544 -26.1618 -20.6891 28.445 -20.6891 -28.0707 GPRESSAVG: 641950 -68.7834 -52.7218 31.5228 -41.9839 -15.5307 -16.4485 21.5261 -24.6939 -29.6735 ENERGY: 641950 2831.5651 12541.7037 6513.7720 249.2084 -120835.0791 1337.1422 0.0000 0.0000 31872.8245 -65488.8630 310.3728 -65269.8566 -65260.8444 310.3681 132.6308 142.1628 460610.1978 -39.2144 -37.9959 WRITING COORDINATES TO DCD FILE AT STEP 642000 WRITING COORDINATES TO RESTART FILE AT STEP 642000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 642000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 642000 -141.152 -245.509 -287.456 -245.509 -216.089 59.5799 -287.456 59.5799 86.4047 GPRESSURE: 642000 -98.2135 -361.037 -317.143 -69.5565 -183.268 153.26 -253.772 -18.5793 137.337 PRESSAVG: 642000 11.2947 -42.7804 -93.5492 -42.7804 -64.3235 -27.006 -93.5492 -27.006 23.6898 GPRESSAVG: 642000 9.08971 -43.3329 -94.3995 -39.9019 -69.0016 -37.9581 -83.8817 -21.9243 39.5793 TIMING: 642000 CPU: 3951.18, 0.028403/step Wall: 3951.18, 0.028403/step, 0.867869 hours remaining, 81704 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: 642000 2916.6440 12287.2014 6532.4073 255.9423 -120522.2942 1333.8935 0.0000 0.0000 31819.8932 -65376.3125 309.8574 -65157.2250 -65152.1031 310.9756 -90.2786 -48.0480 460568.1892 -9.7797 -6.7775 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 642000 PRESSURE: 642050 -293.008 -67.3888 134.548 -67.3888 -66.4112 -53.4079 134.548 -53.4079 -517.041 GPRESSURE: 642050 -283.79 -4.19515 37.9122 -127.718 -36.9651 -28.2325 115.615 -11.544 -543.838 PRESSAVG: 642050 1.34339 -82.3327 -17.2537 -82.3327 -28.5433 -85.0343 -17.2537 -85.0343 140.059 GPRESSAVG: 642050 -1.72974 -72.1209 -17.398 -100.824 -30.375 -75.7834 -19.2506 -73.6086 133.068 ENERGY: 642050 2880.6659 12379.8113 6562.7284 257.0587 -120386.3244 1159.7910 0.0000 0.0000 31913.1009 -65233.1682 310.7650 -65013.0851 -65012.0705 310.8577 -292.1534 -288.1974 461098.9196 37.6198 33.6543 PRESSURE: 642100 -305.942 113.257 -217.696 113.257 -204.233 7.07032 -217.696 7.07032 -207.599 GPRESSURE: 642100 -275.251 198.212 -212.339 54.469 -180.434 -115.023 -217.849 0.400133 -152.64 PRESSAVG: 642100 -8.02691 16.5246 -0.747223 16.5246 122.737 -45.8962 -0.747223 -45.8962 -43.1961 GPRESSAVG: 642100 -8.22846 5.45389 -1.09021 33.4428 125.081 -49.9754 9.00636 -57.4086 -47.7432 ENERGY: 642100 2881.8535 12381.1568 6551.6252 263.3768 -120596.0397 1296.5136 0.0000 0.0000 32054.4926 -65167.0212 312.1419 -64946.4904 -64946.6456 311.2121 -239.2579 -202.7753 459874.6400 23.8379 23.0365 PRESSURE: 642150 179.446 -27.1011 61.7092 -27.1011 -430.358 -72.0944 61.7092 -72.0944 183.472 GPRESSURE: 642150 186.819 -170.882 148.71 86.9582 -368.526 -169.299 -16.9228 35.8588 151.872 PRESSAVG: 642150 144.713 -40.2089 -157.232 -40.2089 -28.6457 12.1405 -157.232 12.1405 -5.24655 GPRESSAVG: 642150 140.38 -50.0718 -154.959 -45.8295 -25.9138 11.5443 -150.573 14.232 4.94864 ENERGY: 642150 2815.1770 12430.0722 6564.0817 266.6346 -120499.8088 1250.0548 0.0000 0.0000 32031.8401 -65141.9486 311.9213 -64928.0539 -64900.8682 311.0274 -22.4800 -9.9449 458725.3870 36.9404 39.8048 PRESSURE: 642200 -593.863 34.5251 89.291 34.5251 -413.283 -110.186 89.291 -110.186 74.7612 GPRESSURE: 642200 -556.199 9.63419 -26.2981 -46.1122 -372.867 -40.3161 -93.7653 -251.962 95.8488 PRESSAVG: 642200 42.7291 -94.6438 -53.7012 -94.6438 -36.1529 -104.09 -53.7012 -104.09 12.2248 GPRESSAVG: 642200 54.2811 -93.407 -44.301 -97.3775 -37.9166 -105.167 -57.0986 -96.7249 -0.27723 ENERGY: 642200 2934.3795 12429.9820 6546.4640 267.7790 -120481.4551 1096.5847 0.0000 0.0000 31881.1779 -65325.0880 310.4541 -65099.8703 -65114.4708 310.8587 -310.7951 -277.7392 459831.0797 6.2670 5.3624 PRESSURE: 642250 -409.455 21.4671 21.4862 21.4671 -121.984 170.547 21.4862 170.547 -390.388 GPRESSURE: 642250 -345.009 -87.5786 -63.9881 210.67 -174.223 229.047 106.627 48.7895 -340.937 PRESSAVG: 642250 167.53 -61.0201 -129.424 -61.0201 21.2761 129.926 -129.424 129.926 9.41097 GPRESSAVG: 642250 163.299 -57.6685 -141.745 -56.2626 14.9401 128.795 -136.428 117.497 17.6897 ENERGY: 642250 2885.0777 12460.6944 6584.2937 263.9237 -120360.5471 1061.1668 0.0000 0.0000 31759.8095 -65345.5813 309.2723 -65124.4521 -65123.5222 310.2963 -307.2758 -286.7231 459864.0832 66.0725 65.3097 PRESSURE: 642300 -186.018 64.1377 134.174 64.1377 427.678 -84.5855 134.174 -84.5855 188.213 GPRESSURE: 642300 -191.537 38.808 169.792 137.935 387.154 -33.4689 189.841 39.4749 246.945 PRESSAVG: 642300 -37.9899 4.60136 79.8676 4.60136 26.7992 -150.262 79.8676 -150.262 -101.327 GPRESSAVG: 642300 -39.0874 0.163435 85.8918 5.93325 31.3313 -147.518 85.5703 -132.572 -101.451 ENERGY: 642300 2833.7401 12407.1294 6554.4261 254.0391 -120572.1338 1261.6270 0.0000 0.0000 31923.5598 -65337.6122 310.8668 -65119.2719 -65109.3813 310.5077 143.2910 147.5205 459011.6816 -37.5061 -36.4024 PRESSURE: 642350 -535.547 81.7738 -19.0633 81.7738 0.248626 -289.181 -19.0633 -289.181 -282.152 GPRESSURE: 642350 -534.01 38.5676 -164.796 259.292 23.3366 -180.675 18.2977 -394 -257.672 PRESSAVG: 642350 9.75938 -143.175 -31.3099 -143.175 61.6582 53.4019 -31.3099 53.4019 65.17 GPRESSAVG: 642350 14.6323 -137.877 -27.3915 -141.688 58.0058 55.2978 -30.7613 49.9891 65.5007 ENERGY: 642350 2886.7122 12532.8926 6559.0564 283.4823 -120607.4823 1305.6282 0.0000 0.0000 31769.1285 -65270.5820 309.3630 -65051.3465 -65047.5691 310.2079 -272.4835 -256.1148 459211.3418 45.5292 46.0463 LDB: TIME 3968.61 LOAD: AVG 2.57214 MAX 2.75218 PROXIES: TOTAL 426 MAXPE 7 MAXPATCH 8 None 0.654722 LDB: TIME 3968.61 LOAD: AVG 2.57214 MAX 2.62344 PROXIES: TOTAL 446 MAXPE 9 MAXPATCH 9 Refine 0.654722 PRESSURE: 642400 327.004 142.518 -49.8995 142.518 360.846 -213.561 -49.8995 -213.561 28.1259 GPRESSURE: 642400 342.482 80.2108 -144.529 232.676 532.966 -279.817 91.1448 -115.189 -69.921 PRESSAVG: 642400 -23.1276 91.6168 -34.2714 91.6168 -51.6168 -94.7495 -34.2714 -94.7495 -189.007 GPRESSAVG: 642400 -18.28 97.4591 -41.2637 84.3995 -47.7488 -101.98 -38.8587 -85.5592 -196.053 ENERGY: 642400 2877.5445 12466.1625 6518.3911 273.8331 -120419.8615 1251.9028 0.0000 0.0000 31741.4486 -65290.5790 309.0935 -65070.3096 -65073.0694 309.5778 238.6586 268.5090 459531.8623 -87.9171 -87.3607 PRESSURE: 642450 -244.848 50.5589 179.01 50.5589 -381.27 228.055 179.01 228.055 -407.582 GPRESSURE: 642450 -364.339 -61.0499 254.908 -40.648 -365.551 197.241 255.126 164.711 -224.666 PRESSAVG: 642450 56.2203 -83.3535 98.6002 -83.3535 -16.9022 -24.1884 98.6002 -24.1884 79.2959 GPRESSAVG: 642450 48.4143 -88.6589 100.503 -86.036 -9.31014 -16.2529 108.812 -31.4462 84.1735 ENERGY: 642450 2823.0544 12417.3233 6489.6050 281.8391 -120808.0285 1441.4926 0.0000 0.0000 32058.5648 -65296.1493 312.1815 -65078.0886 -65070.6346 309.8449 -344.5670 -318.1854 460017.6645 39.5380 41.0926 PRESSURE: 642500 186.4 -188.802 -14.177 -188.802 -105.865 -111.715 -14.177 -111.715 184.589 GPRESSURE: 642500 211.67 -162.572 -98.3976 -178.073 -56.9987 -78.3779 -68.9927 -128.416 200.229 PRESSAVG: 642500 -45.816 -138.9 29.9343 -138.9 55.1963 -21.0841 29.9343 -21.0841 -49.0771 GPRESSAVG: 642500 -43.513 -136.488 29.0321 -134.488 44.8733 -23.4519 17.8875 -25.4447 -46.5336 TIMING: 642500 CPU: 3965.27, 0.0281761/step Wall: 3965.27, 0.0281761/step, 0.857024 hours remaining, 81563 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: 642500 2903.9216 12444.8332 6519.9837 248.0150 -120758.5850 1361.2512 0.0000 0.0000 31958.0350 -65322.5454 311.2026 -65105.5345 -65092.5994 310.2973 88.3746 118.3001 459477.3921 -13.2322 -15.0578 PRESSURE: 642550 367.619 -56.7988 94.0965 -56.7988 109.621 129.666 94.0965 129.666 -284.129 GPRESSURE: 642550 313.222 -68.5841 -7.10891 96.4871 180.922 118.079 165.582 249.786 -168.771 PRESSAVG: 642550 -48.8057 -4.44131 39.3129 -4.44131 97.5397 30.4609 39.3129 30.4609 -43.1505 GPRESSAVG: 642550 -52.6131 -4.75432 38.1213 8.33888 105.584 33.3478 40.5415 30.7881 -47.2071 ENERGY: 642550 2898.2127 12396.7157 6494.9621 280.0153 -120918.6735 1551.6042 0.0000 0.0000 31940.4105 -65356.7530 311.0309 -65135.6304 -65142.0710 310.3097 64.3705 108.4578 458636.5093 1.8612 1.9214 PRESSURE: 642600 338.086 59.319 -203.152 59.319 -59.7874 157.483 -203.152 157.483 -209.332 GPRESSURE: 642600 337.896 56.3945 -233.907 -73.0139 -112.362 200.405 -333.906 96.1027 -99.078 PRESSAVG: 642600 -10.7181 108.967 -16.2433 108.967 -32.5383 73.6594 -16.2433 73.6594 -21.724 GPRESSAVG: 642600 -6.84608 114.764 -28.1994 87.3195 -36.5406 67.5513 -4.23431 79.9619 -16.1871 ENERGY: 642600 2848.5755 12414.3566 6546.4124 263.5716 -120711.3262 1342.1221 0.0000 0.0000 31982.4117 -65313.8764 311.4399 -65097.0218 -65085.3730 310.3249 22.9888 42.1521 458978.5448 -21.6601 -19.8579 PRESSURE: 642650 421.016 48.6435 20.1707 48.6435 -209.089 6.7417 20.1707 6.7417 55.9843 GPRESSURE: 642650 411.601 8.16251 -59.6222 91.6162 -67.7428 24.2682 -132.16 -209.756 24.7478 PRESSAVG: 642650 2.61245 29.5711 15.6793 29.5711 -13.1475 38.5996 15.6793 38.5996 31.3396 GPRESSAVG: 642650 -1.09777 23.9821 18.1379 36.8621 -12.2638 38.3265 1.60857 28.0177 32.1198 ENERGY: 642650 2904.4929 12514.8686 6529.1200 270.9125 -120609.7075 1238.4132 0.0000 0.0000 31659.3815 -65492.5189 308.2943 -65273.0428 -65268.7511 310.3124 89.3040 122.8686 458662.2617 6.9348 6.2527 PRESSURE: 642700 6.64833 -31.4331 17.4606 -31.4331 -4.93978 -14.537 17.4606 -14.537 35.0454 GPRESSURE: 642700 -126.529 -118.835 43.8034 46.1646 93.4002 13.9041 32.4641 -127.782 107.214 PRESSAVG: 642700 17.307 77.4905 -46.3293 77.4905 66.0853 134.988 -46.3293 134.988 -51.8085 GPRESSAVG: 642700 14.2406 80.9116 -42.0537 80.421 67.1747 128.977 -32.4208 146.445 -55.0381 ENERGY: 642700 2872.3583 12517.2333 6559.8082 265.5397 -120581.7745 1376.0720 0.0000 0.0000 31495.9802 -65494.7829 306.7031 -65269.5545 -65286.7331 308.9777 12.2513 24.6948 459510.6381 10.5279 8.7924 PRESSURE: 642750 -273.59 21.7944 -187.735 21.7944 89.8573 -214.92 -187.735 -214.92 -192.994 GPRESSURE: 642750 -177.026 -61.8519 -198.951 7.05074 127.708 -251.832 -209.779 -324.314 -244.039 PRESSAVG: 642750 -56.1172 -82.8037 -82.0726 -82.8037 37.3191 -72.1255 -82.0726 -72.1255 -15.0832 GPRESSAVG: 642750 -56.2369 -72.9803 -75.0077 -87.9742 34.3005 -66.03 -91.9881 -63.5756 -11.9929 ENERGY: 642750 2849.0064 12448.1700 6513.4505 264.0597 -120624.1732 1425.9480 0.0000 0.0000 31671.8712 -65451.6674 308.4159 -65230.2923 -65231.4054 310.4113 -125.5754 -97.7853 459229.3309 -11.2937 -11.3098 PRESSURE: 642800 99.9948 20.7953 7.65139 20.7953 65.7398 -8.63763 7.65139 -8.63763 94.1847 GPRESSURE: 642800 133.524 -51.3533 -1.70439 90.9195 47.9889 122.908 95.8859 -210.868 115.925 PRESSAVG: 642800 8.64282 -35.0462 -7.00954 -35.0462 10.826 -23.1388 -7.00954 -23.1388 -43.217 GPRESSAVG: 642800 10.2369 -38.6587 -2.72499 -31.4328 7.51116 -16.848 -7.14121 -27.9091 -31.6236 ENERGY: 642800 2899.3243 12363.7195 6549.5113 282.1117 -120688.5897 1400.0131 0.0000 0.0000 31775.3192 -65418.5907 309.4233 -65196.4805 -65204.4788 309.2557 86.6398 99.1460 459396.8066 -7.9161 -4.6252 PRESSURE: 642850 41.7944 76.8983 68.3479 76.8983 -60.4162 -245.685 68.3479 -245.685 125.228 GPRESSURE: 642850 -141.828 63.767 103.259 108.93 126.672 -331.927 -63.0186 -212.788 131.443 PRESSAVG: 642850 37.8944 32.3099 -58.2553 32.3099 44.3128 -59.5139 -58.2553 -59.5139 0.307655 GPRESSAVG: 642850 41.8005 31.2122 -59.031 33.5065 45.4929 -67.6547 -57.4107 -62.0042 -11.2263 ENERGY: 642850 2880.9372 12437.8098 6543.5446 262.1789 -120918.9084 1401.3127 0.0000 0.0000 31830.5801 -65562.5451 309.9614 -65338.8571 -65349.6205 310.7689 35.5354 38.7626 458529.5473 27.5050 25.3557 PRESSURE: 642900 425.901 52.1885 -412.958 52.1885 20.0531 145.438 -412.958 145.438 275.625 GPRESSURE: 642900 424.703 169.94 -310.882 65.2112 68.0878 79.4302 -498.763 178.917 347.966 PRESSAVG: 642900 82.0055 -47.5119 125.443 -47.5119 68.8333 -6.11081 125.443 -6.11081 66.8063 GPRESSAVG: 642900 86.2958 -48.7794 121.572 -56.6419 67.6602 -7.60127 116.854 1.52134 62.4683 ENERGY: 642900 2811.9950 12531.3801 6524.7302 256.6924 -120941.5840 1409.9543 0.0000 0.0000 31900.0508 -65506.7812 310.6379 -65284.3247 -65291.8743 310.9956 240.5263 280.2523 459480.0625 72.5484 72.1414 PRESSURE: 642950 -479.399 -113.17 348.948 -113.17 -61.8666 -61.8636 348.948 -61.8636 77.367 GPRESSURE: 642950 -262.519 -159.544 383.121 43.6469 -97.3803 -95.4598 368.007 25.9652 -61.4625 PRESSAVG: 642950 -54.2396 117.758 -22.4076 117.758 -11.1686 54.9574 -22.4076 54.9574 46.5098 GPRESSAVG: 642950 -59.975 120.064 -28.5523 109.443 -17.8995 57.1029 -12.7922 49.4329 60.9066 ENERGY: 642950 2891.2407 12389.5332 6472.1735 276.8388 -121061.8527 1557.1710 0.0000 0.0000 32058.0548 -65416.8407 312.1765 -65196.1778 -65195.7218 310.4505 -154.6330 -140.4538 460194.8019 -6.2994 -5.6560 WRITING COORDINATES TO DCD FILE AT STEP 643000 WRITING COORDINATES TO RESTART FILE AT STEP 643000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 643000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 643000 -237.098 -161.712 -85.8006 -161.712 -149.702 -53.0907 -85.8006 -53.0907 -48.5535 GPRESSURE: 643000 -155.795 -161.624 -205.284 -82.4184 -103.396 -184.755 -4.20051 -28.5249 -133.354 PRESSAVG: 643000 -46.7429 -28.8516 130.884 -28.8516 -148.085 7.46069 130.884 7.46069 -32.7288 GPRESSAVG: 643000 -35.4686 -25.1936 133.546 -21.9079 -146.857 -2.41491 134.187 3.9163 -45.0535 TIMING: 643000 CPU: 3979.37, 0.0282132/step Wall: 3979.37, 0.0282132/step, 0.854232 hours remaining, 81702 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: 643000 2922.5045 12443.7668 6576.6301 255.6622 -120875.1642 1339.5938 0.0000 0.0000 31858.6310 -65478.3757 310.2346 -65252.8050 -65266.6898 310.7302 -145.1178 -130.8483 460130.3188 -75.8521 -75.7929 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 643000 PRESSURE: 643050 7.59277 25.9926 -187.31 25.9926 215.849 -22.855 -187.31 -22.855 -43.0832 GPRESSURE: 643050 22.8739 -119.935 -191.232 -38.456 118.314 43.5483 -37.2568 42.6245 94.9254 PRESSAVG: 643050 -38.3069 64.3659 42.356 64.3659 32.064 -72.2472 42.356 -72.2472 18.3803 GPRESSAVG: 643050 -41.3479 53.7788 33.9318 52.7693 23.6774 -57.8665 49.1916 -73.391 31.0874 ENERGY: 643050 2876.4799 12420.8864 6606.9505 252.8193 -120820.0582 1404.9252 0.0000 0.0000 31877.1922 -65380.8048 310.4153 -65156.7422 -65164.2339 310.3175 60.1195 78.7046 459191.4256 4.0458 4.4723 PRESSURE: 643100 -243.917 105.324 -129.008 105.324 -656.164 -208.986 -129.008 -208.986 134.404 GPRESSURE: 643100 -187.912 150.979 -236.367 108.131 -463.818 -297.729 12.5008 -167.888 -30.3296 PRESSAVG: 643100 36.9118 2.62439 -54.7 2.62439 -31.7797 -38.9056 -54.7 -38.9056 -44.7463 GPRESSAVG: 643100 39.2211 10.615 -55.3797 11.6838 -27.513 -37.0647 -57.9528 -40.678 -49.7932 ENERGY: 643100 2860.4666 12491.2400 6563.2692 278.4982 -120734.2728 1215.5587 0.0000 0.0000 31890.2502 -65434.9900 310.5425 -65214.3683 -65204.9595 310.5932 -255.2258 -227.3533 459385.3997 -13.2047 -12.6950 PRESSURE: 643150 -485.514 101.87 -61.2999 101.87 178.185 -109.517 -61.2999 -109.517 -237.031 GPRESSURE: 643150 -411.215 -11.3631 9.36089 91.3655 109.382 -30.4416 16.1281 -50.6826 -185.788 PRESSAVG: 643150 -61.966 -96.169 15.6718 -96.169 11.1357 -132.802 15.6718 -132.802 53.7087 GPRESSAVG: 643150 -52.7734 -106.018 19.9449 -92.4237 8.84643 -139.474 10.0978 -130.205 45.3859 ENERGY: 643150 2853.4069 12511.2104 6566.1148 254.4639 -120766.9691 1132.6947 0.0000 0.0000 32141.6511 -65307.4274 312.9906 -65085.0597 -65083.7627 311.6803 -181.4534 -162.5400 458589.8476 0.9595 0.4863 PRESSURE: 643200 551.826 75.2383 -65.377 75.2383 279.791 -163.189 -65.377 -163.189 -209.158 GPRESSURE: 643200 554.353 62.2516 54.1898 -56.4586 263.028 -109.24 -26.5501 -211.468 -117.105 PRESSAVG: 643200 189.658 -40.1928 65.6384 -40.1928 7.41893 -121.582 65.6384 -121.582 35.6257 GPRESSAVG: 643200 181.061 -43.8737 69.8114 -55.4035 7.09201 -117.674 71.913 -125.919 42.5423 ENERGY: 643200 2944.7880 12514.3743 6579.5892 281.5766 -120936.3717 1578.2439 0.0000 0.0000 31692.5371 -65345.2625 308.6172 -65119.3483 -65133.4240 310.9355 207.4863 233.4253 458777.3417 77.5676 76.8983 PRESSURE: 643250 -532.095 -271.214 186.183 -271.214 -29.5411 44.286 186.183 44.286 -204.097 GPRESSURE: 643250 -403.804 -103.05 236.952 -183.087 31.642 7.0696 261.802 65.2672 -330.537 PRESSAVG: 643250 -62.561 -28.6444 17.7724 -28.6444 -76.3943 -75.5441 17.7724 -75.5441 -166.294 GPRESSAVG: 643250 -63.2183 -28.185 23.2185 -18.9505 -79.4902 -83.0853 11.7264 -71.656 -163.184 ENERGY: 643250 2951.7940 12414.6819 6626.8393 268.9181 -120737.2140 1290.1657 0.0000 0.0000 31821.2354 -65363.5796 309.8704 -65140.0625 -65144.5130 310.0792 -255.2445 -234.2331 459502.5100 -101.7499 -101.9642 PRESSURE: 643300 273.194 79.0395 203.19 79.0395 242.993 285.91 203.19 285.91 -59.6736 GPRESSURE: 643300 244.145 18.2841 105.175 115.613 288.038 205.21 141.513 399.013 20.2327 PRESSAVG: 643300 -13.8975 68.0759 101.628 68.0759 28.8472 160.924 101.628 160.924 29.6758 GPRESSAVG: 643300 -12.0021 70.8755 95.4544 60.9902 39.5474 160.804 104.871 148.917 21.4441 ENERGY: 643300 2877.8935 12494.3845 6614.0721 299.3732 -120978.4372 1303.7262 0.0000 0.0000 31895.8772 -65493.1104 310.5973 -65272.4560 -65264.1233 309.5324 152.1712 184.1386 459180.4199 14.8752 16.3298 PRESSURE: 643350 -144.933 55.8399 -18.4539 55.8399 -114.68 378.32 -18.4539 378.32 -227.608 GPRESSURE: 643350 -217.026 -17.8523 -78.0477 -20.5969 -38.3346 281.05 71.9813 331.022 -193.529 PRESSAVG: 643350 -10.1256 -17.4225 -18.0007 -17.4225 -12.3223 51.9202 -18.0007 51.9202 -103.293 GPRESSAVG: 643350 -9.69346 -23.2847 -21.7435 -17.7897 -14.0521 41.3365 -12.7165 65.6136 -98.588 ENERGY: 643350 2870.5882 12619.3199 6508.9620 267.8443 -120787.5418 1151.7829 0.0000 0.0000 32011.0223 -65358.0221 311.7185 -65132.8427 -65144.2071 310.6226 -162.4071 -149.6300 459250.9958 -41.9135 -40.7779 PRESSURE: 643400 12.0493 13.5723 -213.305 13.5723 402.24 197.63 -213.305 197.63 163.92 GPRESSURE: 643400 162.813 -157.806 -176.523 -92.1752 448.132 148.052 -366.998 171.088 91.6301 PRESSAVG: 643400 98.3348 -87.0502 -134.167 -87.0502 -74.5644 78.4035 -134.167 78.4035 -65.624 GPRESSAVG: 643400 106.407 -85.7869 -131.505 -99.7921 -70.0711 87.4979 -144.496 72.2065 -73.9845 ENERGY: 643400 2830.6279 12447.6994 6512.1882 268.9519 -120811.6401 1453.8140 0.0000 0.0000 31913.3669 -65384.9918 310.7676 -65164.7862 -65156.2096 310.9578 192.7367 234.1917 458918.0391 -13.9512 -12.5494 PRESSURE: 643450 -181.659 224.502 28.5385 224.502 10.747 -156.076 28.5385 -156.076 -596.587 GPRESSURE: 643450 -138.04 134.248 -25.9068 331.923 -81.1877 -292.091 -2.92907 -118.084 -453.935 PRESSAVG: 643450 41.6439 -68.3515 -46.2204 -68.3515 95.5131 -11.9631 -46.2204 -11.9631 88.0757 GPRESSAVG: 643450 44.5841 -77.6051 -44.2448 -55.3372 86.7767 -22.3186 -44.7743 -2.57056 94.6255 ENERGY: 643450 2947.8313 12414.3074 6469.3362 230.8295 -120986.6384 1518.3368 0.0000 0.0000 31830.9060 -65575.0913 309.9646 -65351.8405 -65357.6413 310.7426 -255.8329 -224.3876 459152.7716 75.0776 75.3288 PRESSURE: 643500 -151.33 57.6515 -219.7 57.6515 -425.56 -133.637 -219.7 -133.637 -449.524 GPRESSURE: 643500 -198.877 12.1987 -286.391 100.854 -365.064 -218.874 -237.744 -188.123 -414.96 PRESSAVG: 643500 6.1575 34.4721 48.3361 34.4721 -14.7433 -43.6693 48.3361 -43.6693 -88.4485 GPRESSAVG: 643500 -2.28917 40.8706 57.0237 18.9154 -6.04144 -40.0654 51.6246 -38.461 -82.4361 TIMING: 643500 CPU: 3993.45, 0.0281592/step Wall: 3993.45, 0.0281592/step, 0.848686 hours remaining, 81565 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: 643500 2854.8817 12427.2571 6570.3543 269.6725 -121110.3722 1405.3732 0.0000 0.0000 31891.4355 -65691.3979 310.5540 -65469.3191 -65471.4278 309.8217 -342.1381 -326.3006 459943.9543 -32.3448 -30.2556 PRESSURE: 643550 -229.391 -105.534 75.6457 -105.534 -18.9147 -13.1901 75.6457 -13.1901 22.1492 GPRESSURE: 643550 -215.012 -207.935 -64.3381 -65.9801 60.3106 46.1664 51.6343 -17.0727 -19.4199 PRESSAVG: 643550 -0.184532 -49.6835 17.5201 -49.6835 17.6306 -62.665 17.5201 -62.665 101.533 GPRESSAVG: 643550 1.72528 -53.7506 19.6815 -42.622 17.3227 -55.03 7.00312 -66.3605 102.339 ENERGY: 643550 2954.7779 12355.5001 6605.9104 238.2091 -121049.1399 1541.4825 0.0000 0.0000 31689.6303 -65663.6294 308.5889 -65439.5486 -65454.6036 309.2408 -75.3854 -58.0406 459840.4291 39.6596 40.4624 PRESSURE: 643600 -26.3714 -335.009 -74.8539 -335.009 -74.2262 -100.583 -74.8539 -100.583 372.7 GPRESSURE: 643600 -55.3331 -245.328 -86.8365 -221.869 -2.64668 -106.544 12.2398 -35.3885 370.691 PRESSAVG: 643600 10.8825 -127.267 81.3666 -127.267 -41.7118 -30.4711 81.3666 -30.4711 -27.1495 GPRESSAVG: 643600 9.07572 -123.486 79.0239 -125.679 -35.1795 -31.9866 76.749 -35.7069 -27.3869 ENERGY: 643600 2923.4877 12347.1405 6604.7659 242.4751 -121030.6947 1462.5818 0.0000 0.0000 31859.9656 -65590.2781 310.2476 -65369.0365 -65370.7359 309.4183 90.7008 104.2372 458868.6526 -19.3263 -17.8302 PRESSURE: 643650 -254.678 168.876 430.996 168.876 406.431 -15.3615 430.996 -15.3615 79.1604 GPRESSURE: 643650 -204.537 164.56 451.058 -20.7221 417.93 -195.51 503.518 -5.13247 97.3004 PRESSAVG: 643650 63.4974 -96.6526 45.4871 -96.6526 174.386 -203.399 45.4871 -203.399 4.72321 GPRESSAVG: 643650 65.6921 -89.3525 46.6751 -105.77 165.536 -199.509 49.0742 -211.919 21.7449 ENERGY: 643650 2805.0942 12539.3238 6618.4883 251.7652 -121120.7871 1389.3928 0.0000 0.0000 31830.7461 -65685.9767 309.9630 -65463.5022 -65470.0485 309.2644 76.9711 103.5645 459758.1131 80.8688 84.3243 PRESSURE: 643700 70.6313 -160.449 111.72 -160.449 53.3738 414.354 111.72 414.354 110.515 GPRESSURE: 643700 39.6885 -81.7824 37.2646 -157.309 171.952 430.627 148.058 447.832 68.9326 PRESSAVG: 643700 -0.706095 -113.827 209.523 -113.827 -38.2475 -111.791 209.523 -111.791 -12.5618 GPRESSAVG: 643700 -3.16552 -120.957 205.075 -108.946 -34.9599 -119.323 217.502 -102.035 -17.6624 ENERGY: 643700 2940.1258 12380.3731 6619.5513 264.1412 -121472.2232 1697.3945 0.0000 0.0000 31777.7766 -65792.8606 309.4472 -65572.2913 -65572.3208 309.2431 78.1733 93.5242 459432.9787 -17.1718 -18.5959 PRESSURE: 643750 -316.674 1.62812 270.046 1.62812 74.1778 41.7831 270.046 41.7831 44.1769 GPRESSURE: 643750 -276.875 -48.5315 236.132 0.0949125 31.7991 -86.0413 240.992 40.9217 61.0441 PRESSAVG: 643750 6.60516 17.7929 61.1909 17.7929 82.7516 -97.695 61.1909 -97.695 -4.09794 GPRESSAVG: 643750 7.05185 26.1428 69.5737 18.8139 82.1832 -83.2307 49.6823 -93.8416 -6.11575 ENERGY: 643750 2905.9938 12389.9574 6534.7090 229.7967 -120892.3328 1216.9941 0.0000 0.0000 31761.2939 -65853.5880 309.2867 -65632.4582 -65633.8735 308.0729 -66.1065 -61.3438 460136.3599 28.4196 27.7064 PRESSURE: 643800 -346.829 352.292 329.165 352.292 226.195 -152.765 329.165 -152.765 -574.078 GPRESSURE: 643800 -216.598 546.245 219.246 48.9059 107.413 -192.879 369.863 -67.1235 -453.017 PRESSAVG: 643800 26.1745 91.2706 200.717 91.2706 -68.2933 -107.697 200.717 -107.697 0.145048 GPRESSAVG: 643800 34.4554 90.5055 203.821 86.5091 -78.3809 -116.43 198.87 -112.176 3.59583 ENERGY: 643800 2947.6757 12337.4319 6551.0105 266.9419 -121143.0222 1513.6282 0.0000 0.0000 31633.7940 -65892.5401 308.0452 -65672.5006 -65671.5738 308.6530 -231.5707 -187.4007 459440.9913 -13.9912 -13.4432 PRESSURE: 643850 -161.703 -50.1023 -0.167369 -50.1023 -185.886 -135.663 -0.167369 -135.663 193.367 GPRESSURE: 643850 -118.099 17.4749 -136.314 -30.4694 -23.7269 -175.01 73.2976 68.4613 46.5265 PRESSAVG: 643850 -14.0988 -28.3256 21.1675 -28.3256 32.6254 -35.2083 21.1675 -35.2083 -119.696 GPRESSAVG: 643850 -20.6679 -27.9061 17.0598 -25.4413 49.5077 -26.766 24.1343 -25.0208 -127.026 ENERGY: 643850 2893.4628 12349.0413 6558.5951 279.1523 -121072.1198 1404.3561 0.0000 0.0000 31730.8956 -65856.6165 308.9907 -65634.5917 -65636.3254 308.7078 -51.4074 -31.7664 459043.2442 -33.7232 -32.7289 PRESSURE: 643900 -159.445 -117.479 356.066 -117.479 -185.156 7.62175 356.066 7.62175 -50.4777 GPRESSURE: 643900 -171.531 -153.666 257.455 -99.867 -247.093 69.0386 411.549 25.5959 23.5932 PRESSAVG: 643900 30.4414 5.90295 162.819 5.90295 80.1422 115.097 162.819 115.097 93.1902 GPRESSAVG: 643900 25.6755 6.26013 158.93 15.4448 74.8043 109.885 161.145 110.023 99.0522 ENERGY: 643900 2942.3321 12363.4596 6551.3845 264.7545 -121336.2686 1539.0626 0.0000 0.0000 31946.8293 -65728.4460 311.0934 -65509.9026 -65499.4251 309.5670 -131.6932 -131.6771 458786.5173 67.9246 66.5107 PRESSURE: 643950 -180.327 92.7395 21.4135 92.7395 -143.602 -369.522 21.4135 -369.522 186.04 GPRESSURE: 643950 -167.084 81.9579 209.627 -57.2023 -157.29 -325.241 -14.5385 -257.676 302.633 PRESSAVG: 643950 -48.6505 -16.5621 103.738 -16.5621 17.1973 -83.1224 103.738 -83.1224 -41.1215 GPRESSAVG: 643950 -49.8626 -10.1131 105.384 -25.4153 9.93814 -82.1198 107.305 -65.6156 -38.7716 ENERGY: 643950 2837.6494 12348.3565 6543.4099 260.7157 -120846.7079 1387.8196 0.0000 0.0000 31702.2818 -65766.4750 308.7121 -65540.1127 -65558.0635 310.1569 -45.9631 -7.2469 459625.1115 -24.1916 -26.2320 WRITING COORDINATES TO DCD FILE AT STEP 644000 WRITING COORDINATES TO RESTART FILE AT STEP 644000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 644000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 644000 -91.6984 -417.457 203.513 -417.457 -39.6862 214.459 203.513 214.459 205.439 GPRESSURE: 644000 36.0715 -391.035 174.172 -297.708 -60.027 132.518 181.714 203.578 170.852 PRESSAVG: 644000 21.5057 -63.3956 -61.4401 -63.3956 -135.452 66.2816 -61.4401 66.2816 66.4033 GPRESSAVG: 644000 16.1415 -59.7647 -62.3283 -54.8509 -129.202 68.5575 -58.2014 52.5405 68.5479 TIMING: 644000 CPU: 4007.67, 0.0284424/step Wall: 4007.67, 0.0284424/step, 0.853271 hours remaining, 81600 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: 644000 2854.2795 12395.7564 6573.0661 262.2831 -120947.8817 1503.7534 0.0000 0.0000 31696.5023 -65662.2409 308.6558 -65438.3152 -65452.2462 308.9870 24.6847 48.9656 459307.0311 -15.8476 -14.8376 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 644000 PRESSURE: 644050 248.692 -81.9742 -194.617 -81.9742 460.561 -204.774 -194.617 -204.774 -383.097 GPRESSURE: 644050 148.861 -96.7022 -111.078 -55.0612 495.347 -155.919 -185.302 -331.583 -320.785 PRESSAVG: 644050 47.0567 96.3904 90.3353 96.3904 56.4172 -18.6007 90.3353 -18.6007 -45.7065 GPRESSAVG: 644050 50.9668 97.9113 79.6154 77.7304 59.1836 -30.714 97.1871 -27.016 -50.794 ENERGY: 644050 2894.9100 12543.2216 6507.5809 281.8237 -121094.7850 1490.8616 0.0000 0.0000 31761.1243 -65615.2629 309.2851 -65394.2032 -65395.5940 309.8690 108.7185 107.8079 459210.0704 19.2558 19.7855 PRESSURE: 644100 -108.23 318.003 114.201 318.003 138.926 -4.2009 114.201 -4.2009 -684.718 GPRESSURE: 644100 -186.252 238.922 6.51691 269.842 225.214 -21.5841 -37.8838 -101.027 -575.701 PRESSAVG: 644100 -48.4802 -141.615 -51.283 -141.615 10.7738 42.568 -51.283 42.568 -95.2319 GPRESSAVG: 644100 -49.7157 -153.762 -44.033 -127.56 5.56046 45.6002 -68.4193 52.3498 -86.2912 ENERGY: 644100 2883.9732 12423.9347 6501.4225 257.8573 -120904.6049 1350.5726 0.0000 0.0000 31952.3619 -65534.4827 311.1473 -65314.0052 -65313.1994 309.6307 -218.0073 -178.9129 460364.1841 -44.3128 -43.4821 PRESSURE: 644150 415.492 107.304 -42.5171 107.304 -73.7932 -115.171 -42.5171 -115.171 87.5283 GPRESSURE: 644150 426.85 115.684 51.9277 98.8309 -36.0634 -315.791 -126.996 -103.475 78.268 PRESSAVG: 644150 20.5708 111.984 -19.3826 111.984 96.3902 -64.1861 -19.3826 -64.1861 -5.72242 GPRESSAVG: 644150 17.6753 119.063 -28.2078 107.575 99.9272 -64.6673 -3.07455 -72.709 -9.02673 ENERGY: 644150 2819.2003 12373.3559 6522.4035 267.9742 -120858.3216 1474.0937 0.0000 0.0000 31874.0584 -65527.2355 310.3848 -65307.7606 -65303.1813 310.4665 143.0758 156.3516 460555.5935 37.0795 36.1920 PRESSURE: 644200 -141.941 94.8667 449.618 94.8667 -158.84 -556.158 449.618 -556.158 93.2402 GPRESSURE: 644200 -126.449 95.9885 523.592 126.938 -93.9188 -523.351 329.963 -549.717 75.7639 PRESSAVG: 644200 -4.79365 -5.90046 -88.7165 -5.90046 -37.2153 -88.8132 -88.7165 -88.8132 -69.9386 GPRESSAVG: 644200 1.90756 -9.69731 -84.9539 -11.1511 -35.9527 -78.4822 -88.8277 -75.8474 -79.949 ENERGY: 644200 2886.1216 12568.8148 6556.5602 265.3185 -120577.9708 1236.1724 0.0000 0.0000 31668.9893 -65395.9939 308.3879 -65172.7010 -65182.5599 310.6091 -69.1803 -48.2013 459913.0758 -37.3158 -37.9981 PRESSURE: 644250 256.016 -63.5058 104.292 -63.5058 -154.425 -136.216 104.292 -136.216 -77.1686 GPRESSURE: 644250 286.78 -36.3286 143.916 25.8642 -99.9636 -120.123 77.6639 -343.65 -15.3292 PRESSAVG: 644250 -66.3954 37.0359 59.1505 37.0359 -29.7492 -59.286 59.1505 -59.286 -72.198 GPRESSAVG: 644250 -65.7392 38.7745 55.0077 36.7654 -28.381 -62.2328 52.6961 -61.9547 -73.3852 ENERGY: 644250 2933.8869 12508.3358 6578.6571 255.9534 -120689.3304 1299.6720 0.0000 0.0000 31780.2188 -65332.6065 309.4710 -65110.8769 -65114.4106 311.2577 8.1406 57.1625 459200.3192 -56.1142 -55.8351 PRESSURE: 644300 -61.2074 272.696 115.534 272.696 137.506 -306.92 115.534 -306.92 -136.434 GPRESSURE: 644300 131.757 331.196 242.098 6.37718 84.5011 -207.445 3.9973 -183.074 -218.354 PRESSAVG: 644300 4.35032 32.6564 -6.09735 32.6564 -9.26767 -135.427 -6.09735 -135.427 15.0699 GPRESSAVG: 644300 7.20293 36.4932 -10.1809 32.8489 -14.6659 -128.813 -15.6985 -154.144 17.8106 ENERGY: 644300 2774.4914 12459.2826 6563.3387 268.9107 -120499.7852 1264.5490 0.0000 0.0000 31750.6478 -65418.5651 309.1831 -65200.1865 -65192.5890 310.3764 -20.0454 -0.6988 459277.1002 3.3842 3.4492 PRESSURE: 644350 -381.206 -91.523 -15.4102 -91.523 -69.4968 -87.2226 -15.4102 -87.2226 -959.809 GPRESSURE: 644350 -425.241 -128.896 -79.9186 -110.414 -93.437 35.4183 39.8617 -164.5 -772.229 PRESSAVG: 644350 -55.4222 -20.2517 38.0485 -20.2517 -59.384 -158.402 38.0485 -158.402 -64.0109 GPRESSAVG: 644350 -59.5946 -26.0711 45.3831 -8.3565 -64.4014 -160.199 44.9335 -153.575 -63.9302 ENERGY: 644350 2900.5320 12333.9829 6563.4430 264.4356 -120556.7289 1101.1445 0.0000 0.0000 31786.3683 -65606.8226 309.5309 -65384.0000 -65389.4559 309.9473 -470.1708 -430.3024 459853.9404 -59.6057 -62.6421 PRESSURE: 644400 -162.447 17.1181 -263.265 17.1181 152.945 219.435 -263.265 219.435 247.103 GPRESSURE: 644400 -51.7246 81.7349 -148.882 110.545 155.769 131.259 -367.157 231.753 220.892 PRESSAVG: 644400 27.9984 -36.5022 -23.4446 -36.5022 126.818 -129.381 -23.4446 -129.381 10.5571 GPRESSAVG: 644400 27.384 -41.2484 -28.033 -42.5108 129.142 -130.361 -26.1758 -131.026 9.76803 ENERGY: 644400 2841.3709 12208.9769 6536.9702 265.6278 -121078.1761 1474.7252 0.0000 0.0000 31992.3677 -65758.1374 311.5369 -65542.4694 -65525.0977 310.3019 79.2003 108.3119 459515.3516 55.1246 55.4314 PRESSURE: 644450 -193.406 273.835 20.8838 273.835 -297.91 -108.067 20.8838 -108.067 323.105 GPRESSURE: 644450 -156.373 209.692 15.6484 285.664 -202.153 -132.286 -47.2246 -166.512 253 PRESSAVG: 644450 -11.7549 77.0943 -55.6303 77.0943 -59.1327 -91.8719 -55.6303 -91.8719 51.4927 GPRESSAVG: 644450 -14.3096 85.4821 -54.1663 79.3253 -58.0091 -92.9929 -48.7247 -98.4647 51.7315 ENERGY: 644450 2872.5900 12342.3416 6539.7158 258.9936 -120865.7842 1314.4931 0.0000 0.0000 31681.2063 -65856.4438 308.5068 -65637.2346 -65636.6750 308.9709 -56.0703 -35.1755 460518.4214 -6.4650 -6.8624 PRESSURE: 644500 357.11 86.522 128.326 86.522 -103.445 -34.0341 128.326 -34.0341 -194.279 GPRESSURE: 644500 351.396 125.31 246.031 -5.61647 24.9961 -37.5882 65.7792 86.816 -224.823 PRESSAVG: 644500 49.1615 62.3333 98.8192 62.3333 -48.6881 -83.1186 98.8192 -83.1186 25.7497 GPRESSAVG: 644500 50.5065 64.516 98.7331 62.2642 -39.8088 -86.9473 98.0915 -81.5278 12.9005 TIMING: 644500 CPU: 4021.96, 0.0285781/step Wall: 4021.96, 0.0285781/step, 0.853374 hours remaining, 81583 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: 644500 2901.1126 12421.6990 6450.4530 237.1598 -120967.6790 1413.4495 0.0000 0.0000 31666.4541 -65877.3510 308.3632 -65659.1524 -65654.7502 307.8725 19.7952 50.5232 461540.6316 8.7410 7.8661 PRESSURE: 644550 38.0557 21.6974 -154.176 21.6974 77.4799 -50.0803 -154.176 -50.0803 450.838 GPRESSURE: 644550 42.1605 65.8387 -132.798 27.6763 217.531 135.213 -202.034 -131.769 401.099 PRESSAVG: 644550 117.874 -15.9986 24.4869 -15.9986 17.5188 -47.7898 24.4869 -47.7898 -100.304 GPRESSAVG: 644550 108.614 -14.8394 18.134 -7.96397 13.297 -48.5467 20.8288 -51.2309 -91.9769 ENERGY: 644550 2852.7635 12548.4197 6504.6267 261.0368 -121113.0946 1528.5846 0.0000 0.0000 31592.0646 -65825.5988 307.6388 -65604.0331 -65612.0387 307.7490 188.7911 220.2637 460933.8793 11.6961 9.9780 PRESSURE: 644600 -396.411 159.683 335.597 159.683 -23.7703 80.4333 335.597 80.4333 254.163 GPRESSURE: 644600 -250.188 386.46 278.126 31.7908 -39.898 119.802 518.668 -210.049 250.029 PRESSAVG: 644600 73.669 152.532 77.7701 152.532 -30.98 -63.967 77.7701 -63.967 -49.6363 GPRESSAVG: 644600 77.4451 154.027 87.7292 153.554 -28.5669 -67.9389 71.2185 -57.6971 -55.438 ENERGY: 644600 2902.4864 12390.0109 6431.3051 247.4250 -120932.1163 1444.7821 0.0000 0.0000 31704.7541 -65811.3527 308.7361 -65587.3732 -65602.5680 308.8385 -55.3394 -13.3523 460725.4700 -2.3158 -2.1866 PRESSURE: 644650 78.4381 217.609 -170.455 217.609 -249.567 3.11114 -170.455 3.11114 -572.633 GPRESSURE: 644650 81.652 83.1466 -53.7025 197.415 -185.63 101.729 -179.387 -161.157 -561.831 PRESSAVG: 644650 -22.6272 67.9071 -39.5744 67.9071 -15.9194 -103.189 -39.5744 -103.189 7.55167 GPRESSAVG: 644650 -21.0529 60.362 -53.4125 60.7542 -19.6116 -94.6826 -34.6035 -109.879 12.3896 ENERGY: 644650 2875.3348 12415.6626 6477.8867 251.7605 -120584.8336 1246.6050 0.0000 0.0000 31725.6306 -65591.9535 308.9394 -65373.0644 -65372.5668 308.6989 -247.9209 -221.9362 461764.5560 -10.3316 -9.4249 PRESSURE: 644700 -324.696 227.513 32.8674 227.513 -160.6 -185.327 32.8674 -185.327 -307.587 GPRESSURE: 644700 -208.312 179.395 98.6116 174.41 -184.766 -131.791 -54.2759 -179.717 -355.799 PRESSAVG: 644700 -29.6998 67.6234 -56.2922 67.6234 -33.3889 15.6166 -56.2922 15.6166 78.2691 GPRESSAVG: 644700 -31.9602 61.3389 -44.7675 79.8613 -37.9879 9.09309 -55.5966 17.822 83.5143 ENERGY: 644700 2870.7852 12555.0895 6466.2172 254.7373 -120967.7453 1372.9971 0.0000 0.0000 31909.3294 -65538.5895 310.7283 -65314.7438 -65330.1174 310.0976 -264.2944 -249.6256 461244.9407 5.0601 4.5221 PRESSURE: 644750 -463.04 -121.472 -274.411 -121.472 37.0956 -88.0787 -274.411 -88.0787 78.2642 GPRESSURE: 644750 -282.916 -195.254 -345.732 -200.934 13.1322 -62.7826 -130.21 -160.343 17.4491 PRESSAVG: 644750 -16.2122 -45.5192 53.5054 -45.5192 -34.5339 93.0272 53.5054 93.0272 70.5293 GPRESSAVG: 644750 -13.3214 -39.8832 41.1932 -59.2242 -25.6188 97.757 56.2223 85.3492 68.0467 ENERGY: 644750 2893.1914 12374.0449 6549.8042 260.1306 -120749.1249 1388.9997 0.0000 0.0000 31740.2999 -65542.6542 309.0823 -65322.1259 -65324.5921 309.4707 -115.8934 -84.1115 460382.3152 6.5944 9.7022 PRESSURE: 644800 -490.487 -66.2545 -94.0378 -66.2545 -310.445 -43.295 -94.0378 -43.295 -490.122 GPRESSURE: 644800 -385.046 10.8506 -100.627 -10.0358 -357.956 31.6496 -107.508 20.6357 -455.166 PRESSAVG: 644800 72.1996 -25.0834 44.0585 -25.0834 -79.2632 -52.7752 44.0585 -52.7752 -31.5056 GPRESSAVG: 644800 71.5233 -26.7427 49.2979 -24.0553 -74.9053 -46.2426 45.8197 -50.8826 -31.7041 ENERGY: 644800 2900.5121 12468.7472 6517.8029 263.4484 -120636.6778 1131.5605 0.0000 0.0000 31869.4420 -65485.1647 310.3399 -65266.6009 -65261.8048 309.9223 -430.3512 -399.3893 459936.3231 -12.8564 -11.6954 PRESSURE: 644850 -227.056 33.6081 102.744 33.6081 219.931 92.1972 102.744 92.1972 253.27 GPRESSURE: 644850 -110.586 -178.839 140.497 15.9257 215.462 91.11 70.1759 126.098 170.464 PRESSAVG: 644850 -28.8048 0.474233 -2.60818 0.474233 9.14372 -119.394 -2.60818 -119.394 -0.0369046 GPRESSAVG: 644850 -34.944 -16.7193 -4.90583 15.5271 5.13081 -121.476 -8.18801 -107.33 10.109 ENERGY: 644850 2793.9855 12241.8026 6570.2067 253.2613 -120800.0406 1365.9599 0.0000 0.0000 32133.7941 -65441.0304 312.9141 -65223.2010 -65216.1267 310.7525 82.0481 91.7799 459126.5138 -6.5660 -6.5681 PRESSURE: 644900 190.324 195.932 220.138 195.932 -360.588 -204.309 220.138 -204.309 30.8771 GPRESSURE: 644900 146.91 122.168 455.737 193.406 -250.021 -240.651 33.9248 -316.954 102.704 PRESSAVG: 644900 -65.1325 -90.0145 73.2411 -90.0145 5.66788 -186.026 73.2411 -186.026 5.01706 GPRESSAVG: 644900 -70.2883 -76.6415 89.3355 -113.219 19.8924 -186.597 74.7927 -186.278 5.60731 ENERGY: 644900 2823.8779 12395.7578 6502.7817 276.6430 -120659.1979 1266.7762 0.0000 0.0000 31928.5652 -65464.7961 310.9156 -65246.0340 -65242.1881 310.1506 -46.4621 -0.1359 460212.9427 -18.1492 -14.9295 PRESSURE: 644950 317.473 37.7218 91.1236 37.7218 199.845 3.15306 91.1236 3.15306 -272.659 GPRESSURE: 644950 366.809 47.7208 68.8039 99.5586 35.1309 146.748 134.769 -65.895 -108.703 PRESSAVG: 644950 42.9367 45.679 -62.2165 45.679 -36.8582 -142.286 -62.2165 -142.286 -18.4746 GPRESSAVG: 644950 46.3633 36.9295 -80.7227 58.5035 -43.7186 -142.392 -58.2055 -151.236 -15.2878 ENERGY: 644950 2862.2666 12483.2860 6518.5017 251.2112 -120798.6176 1564.3813 0.0000 0.0000 31830.7563 -65288.2145 309.9631 -65064.3353 -65077.8614 310.6082 81.5532 97.7457 459114.2234 -4.1320 -4.2144 WRITING COORDINATES TO DCD FILE AT STEP 645000 WRITING COORDINATES TO RESTART FILE AT STEP 645000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 645000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 645000 279.83 6.05517 -100.477 6.05517 146.088 144.209 -100.477 144.209 580.528 GPRESSURE: 645000 321.416 3.13345 -1.159 -172.795 134.632 129.602 -145.696 65.2381 612.19 PRESSAVG: 645000 84.2257 16.0621 26.5545 16.0621 101.813 -15.4797 26.5545 -15.4797 154.637 GPRESSAVG: 645000 83.2379 26.7563 28.416 17.2595 98.2842 -23.9697 35.8452 -16.007 160.579 TIMING: 645000 CPU: 4036.11, 0.0282868/step Wall: 4036.11, 0.0282868/step, 0.840745 hours remaining, 81624 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: 645000 2810.6411 12447.6717 6558.9319 270.7852 -120654.1766 1427.1871 0.0000 0.0000 31881.7255 -65257.2343 310.4595 -65033.9638 -65039.0607 310.7831 335.4821 356.0792 459040.3834 113.5587 114.0338 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 645000 PRESSURE: 645050 -326.444 371.675 -170.769 371.675 -330.901 -208.12 -170.769 -208.12 -193.911 GPRESSURE: 645050 -236.416 364.235 -161.593 373.733 -258.104 -202.619 -162.226 -254.464 -267.631 PRESSAVG: 645050 -69.8428 119.718 -190.925 119.718 -56.117 -97.0638 -190.925 -97.0638 -71.535 GPRESSAVG: 645050 -70.2375 107.793 -183.151 112.736 -47.8803 -102.48 -199.234 -100.253 -83.6113 ENERGY: 645050 2891.7995 12528.4518 6589.4840 270.3657 -120734.4700 1252.7073 0.0000 0.0000 31997.7638 -65203.8979 311.5894 -64985.1144 -64970.6842 310.1148 -283.7520 -254.0506 458781.6264 -65.8316 -67.2431 PRESSURE: 645100 610.415 -271.154 357.558 -271.154 319.56 129.166 357.558 129.166 251.294 GPRESSURE: 645100 494.073 -80.5844 273.017 -272.707 387.03 201.92 175.878 130.843 357.914 PRESSAVG: 645100 -40.3361 10.1262 23.6209 10.1262 21.9244 -70.1687 23.6209 -70.1687 -143.285 GPRESSAVG: 645100 -47.3904 24.295 14.7012 2.46281 28.2099 -58.2607 29.4594 -63.361 -141.116 ENERGY: 645100 2924.9853 12472.1295 6525.5336 265.9351 -120740.4800 1250.0101 0.0000 0.0000 31887.6353 -65414.2510 310.5170 -65189.5551 -65191.5559 311.1401 393.7563 413.0056 458001.4809 -53.8989 -53.4321 PRESSURE: 645150 -469.122 -469.754 -343.277 -469.754 -367.662 -221.515 -343.277 -221.515 -655.84 GPRESSURE: 645150 -357.608 -447.313 -388.51 -406.61 -444.868 -145.19 -137.131 -258.384 -539.892 PRESSAVG: 645150 -32.3175 -144.442 21.4768 -144.442 22.9661 47.2833 21.4768 47.2833 -30.882 GPRESSAVG: 645150 -29.5543 -151.926 16.3446 -145.668 14.7445 48.3908 24.5623 51.4365 -22.1703 ENERGY: 645150 2859.2342 12446.9558 6531.4918 253.3844 -120655.8267 1280.4554 0.0000 0.0000 31737.4706 -65546.8344 309.0547 -65325.1960 -65321.4827 309.8017 -497.5414 -447.4558 458628.2349 -13.4111 -12.3267 PRESSURE: 645200 263.761 9.26564 -166.65 9.26564 -91.1468 -119.549 -166.65 -119.549 133.42 GPRESSURE: 645200 194.654 42.3857 -186.328 -157.039 22.924 -155.228 -123.902 -133.816 195.338 PRESSAVG: 645200 -22.2654 -39.8448 -115.659 -39.8448 -78.8446 -30.8973 -115.659 -30.8973 -39.1987 GPRESSAVG: 645200 -17.4726 -41.4936 -106.895 -41.5186 -74.6023 -31.3447 -109.664 -33.3901 -39.3129 ENERGY: 645200 2873.2365 12503.9014 6542.5600 277.9848 -120965.8783 1393.9634 0.0000 0.0000 31861.2046 -65513.0276 310.2596 -65289.2617 -65298.0821 310.6246 102.0113 137.6386 458399.9903 -46.7696 -43.7959 PRESSURE: 645250 -373.652 -53.7681 121.722 -53.7681 -576.585 50.4773 121.722 50.4773 -151.716 GPRESSURE: 645250 -436.33 -168.864 -32.6458 108.462 -481.071 12.2412 95.972 -5.07333 -84.9459 PRESSAVG: 645250 72.7692 6.07088 114.739 6.07088 -98.4262 -35.3223 114.739 -35.3223 -44.5284 GPRESSAVG: 645250 66.2114 8.88517 107.775 12.4595 -92.8133 -38.9501 105.074 -33.4145 -46.1022 ENERGY: 645250 2916.5694 12554.3698 6526.7797 256.8907 -120593.5110 1035.1311 0.0000 0.0000 31840.7583 -65463.0119 310.0605 -65242.3484 -65235.2328 310.9935 -367.3177 -334.1157 459056.1576 -23.3951 -24.2347 PRESSURE: 645300 -54.301 79.0174 390.103 79.0174 183.87 90.4394 390.103 90.4394 293.895 GPRESSURE: 645300 9.03911 58.3537 443.803 28.3269 68.4739 90.7822 284.912 -127.762 417.406 PRESSAVG: 645300 -51.7085 66.8147 124.547 66.8147 64.8172 -59.8104 124.547 -59.8104 5.72083 GPRESSAVG: 645300 -47.6871 56.4532 128.674 59.4934 63.5191 -47.6801 124.249 -67.4269 6.6529 ENERGY: 645300 2869.5759 12375.3987 6545.0505 257.6317 -121299.0106 1737.7789 0.0000 0.0000 32068.8156 -65444.7593 312.2813 -65224.0006 -65217.2303 311.3896 141.1549 164.9729 458573.3470 6.2765 7.4950 PRESSURE: 645350 -170.562 193.843 23.3138 193.843 227.677 -85.3324 23.3138 -85.3324 -648.585 GPRESSURE: 645350 -80.6697 164.489 90.6269 209.057 148.65 -134.69 -46.5197 -78.3487 -562.151 PRESSAVG: 645350 -86.0368 0.792188 165.351 0.792188 -16.8322 -40.2848 165.351 -40.2848 36.262 GPRESSAVG: 645350 -81.5867 -7.31882 165.569 20.3478 -21.714 -46.1687 171.622 -44.4776 30.4323 ENERGY: 645350 2900.6459 12336.4628 6466.3304 262.8677 -120717.1251 1241.8498 0.0000 0.0000 32084.3672 -65424.6013 312.4328 -65204.7863 -65193.4799 310.9333 -197.1566 -164.7237 459100.8790 -22.2023 -24.2895 PRESSURE: 645400 -310.672 172.795 108.802 172.795 -276.866 264.593 108.802 264.593 -53.3668 GPRESSURE: 645400 -236.895 226.044 50.9331 127.969 -170.593 220.984 136.282 153.947 -129.026 PRESSAVG: 645400 64.1711 -29.3257 67.1207 -29.3257 111.332 -71.9172 67.1207 -71.9172 31.5552 GPRESSAVG: 645400 56.2573 -12.9537 65.7465 -40.2761 110.475 -70.5122 69.2976 -85.9731 41.5213 ENERGY: 645400 2922.7372 12535.1257 6502.3323 254.2135 -120726.3005 1205.9179 0.0000 0.0000 31730.9025 -65575.0714 308.9908 -65348.7276 -65360.2188 310.7425 -213.6350 -178.8382 459320.3511 69.0195 69.4178 PRESSURE: 645450 -330.755 -162.701 -283.162 -162.701 -77.3621 -186.912 -283.162 -186.912 -335.014 GPRESSURE: 645450 -237.332 -126.341 -216.588 -118.689 -37.005 -184.699 -309.294 -100.84 -355.856 PRESSAVG: 645450 -7.56803 -56.5138 52.7866 -56.5138 -30.5989 -63.6717 52.7866 -63.6717 -76.5338 GPRESSAVG: 645450 -3.2395 -65.1092 49.3925 -52.9285 -22.6405 -57.9086 49.7961 -54.5115 -90.3778 ENERGY: 645450 2843.3669 12487.2914 6518.6849 267.3999 -120659.8449 1330.9217 0.0000 0.0000 31855.3875 -65356.7924 310.2030 -65137.6207 -65125.2229 310.3332 -247.7105 -210.0643 459533.1511 -38.2336 -38.7526 PRESSURE: 645500 218.603 319.317 -267.309 319.317 -273.833 -67.7887 -267.309 -67.7887 -309.081 GPRESSURE: 645500 207.355 388.726 -315.529 320.426 -197.853 -34.9641 -252.542 -44.5324 -211.509 PRESSAVG: 645500 -40.1084 133.13 -26.1455 133.13 117.318 88.7525 -26.1455 88.7525 89.3143 GPRESSAVG: 645500 -35.961 140.9 -23.0278 126.527 109.451 84.0441 -11.9661 101.647 89.6313 TIMING: 645500 CPU: 4050.29, 0.0283613/step Wall: 4050.29, 0.0283613/step, 0.839022 hours remaining, 81597 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: 645500 2870.4439 12538.1984 6554.7822 255.2291 -120707.0716 1199.3354 0.0000 0.0000 31929.3208 -65359.7618 310.9229 -65138.8242 -65134.9635 310.9681 -121.4371 -67.3355 459463.9683 55.5079 54.3739 PRESSURE: 645550 155.067 -197.77 321.02 -197.77 -26.2187 194.495 321.02 194.495 120.421 GPRESSURE: 645550 151.579 -232.519 368.274 -267.937 110.524 118.621 252.548 272.839 68.8857 PRESSAVG: 645550 76.3982 52.1147 87.5822 52.1147 55.964 104.386 87.5822 104.386 31.2771 GPRESSAVG: 645550 70.7366 63.1901 104.444 42.3641 63.1517 109.214 72.5875 83.1125 29.8908 ENERGY: 645550 2923.9146 12443.8494 6534.7842 265.3622 -121092.4770 1604.1628 0.0000 0.0000 31993.7565 -65326.6473 311.5504 -65106.2696 -65100.6348 310.8158 83.0900 110.3297 458745.7049 54.5464 54.5930 PRESSURE: 645600 48.0101 122.023 -93.6626 122.023 408.268 34.9357 -93.6626 34.9357 81.4409 GPRESSURE: 645600 -30.5973 53.6032 -27.6045 3.1006 396.568 21.1397 20.6866 -2.41395 260.319 PRESSAVG: 645600 43.4643 98.9434 221.463 98.9434 -11.4952 -17.4867 221.463 -17.4867 1.07281 GPRESSAVG: 645600 44.137 89.0611 220.31 104.662 -22.5969 -37.9537 227.586 -1.77254 8.39096 ENERGY: 645600 2849.5254 12670.3803 6507.0522 259.2568 -120840.5020 1352.3170 0.0000 0.0000 31827.9483 -65374.0220 309.9358 -65150.8420 -65154.9334 311.1252 179.2396 208.7632 458466.1110 11.0140 9.9770 PRESSURE: 645650 686.093 -5.77748 42.008 -5.77748 496.039 51.5236 42.008 51.5236 296.644 GPRESSURE: 645650 724.327 20.617 72.5594 -62.2492 518.295 168.2 161.399 185.422 319.3 PRESSAVG: 645650 10.5262 -55.5996 -28.0061 -55.5996 -57.0293 -22.6862 -28.0061 -22.6862 -149.95 GPRESSAVG: 645650 14.2955 -56.7704 -25.9996 -61.1725 -54.7616 -8.55451 -38.1099 -22.4621 -155.885 ENERGY: 645650 2933.5396 12452.0147 6473.2399 271.7101 -121087.7013 1550.1963 0.0000 0.0000 31836.8543 -65570.1464 310.0225 -65349.7798 -65341.1063 310.4924 492.9253 520.6406 457250.4977 -65.4843 -65.4505 PRESSURE: 645700 -61.8832 239.876 266.22 239.876 -225.416 -128.73 266.22 -128.73 156.97 GPRESSURE: 645700 -117.579 236.133 286.969 225.995 -146.353 -226.426 167.934 -172.544 177.829 PRESSAVG: 645700 64.3381 18.735 38.8085 18.735 33.0444 -96.7988 38.8085 -96.7988 -23.6616 GPRESSAVG: 645700 61.3688 17.413 31.5933 16.2178 26.7486 -93.1101 49.5155 -87.9954 -18.7344 ENERGY: 645700 2876.4755 12416.7905 6492.7394 265.6407 -120728.2961 1229.0319 0.0000 0.0000 31901.5321 -65546.0862 310.6523 -65323.4853 -65326.0748 309.9226 -43.4431 -28.7010 457421.8457 24.5736 23.1276 PRESSURE: 645750 225.731 -84.0067 -64.1076 -84.0067 97.7501 16.201 -64.1076 16.201 -39.9529 GPRESSURE: 645750 354.972 -93.5605 -98.1177 -25.3862 66.6409 -62.3274 100.946 36.048 -9.94846 PRESSAVG: 645750 -9.66044 -51.4362 -41.5199 -51.4362 -36.5301 17.82 -41.5199 17.82 80.1737 GPRESSAVG: 645750 -10.2096 -48.6715 -35.5946 -48.151 -31.4324 10.8693 -32.6187 2.04233 81.8461 ENERGY: 645750 2852.1420 12558.2441 6491.1579 272.9353 -120901.3610 1409.8964 0.0000 0.0000 31839.1015 -65477.8839 310.0444 -65256.3145 -65254.8861 310.1761 94.5096 137.2215 458636.1961 11.3277 13.4014 PRESSURE: 645800 -20.0163 -50.8977 418.591 -50.8977 497.121 -247.753 418.591 -247.753 475.02 GPRESSURE: 645800 84.615 -3.90928 297.583 -208.485 466.333 -73.6454 272.988 -144.345 467.414 PRESSAVG: 645800 -80.9412 20.1078 -2.84793 20.1078 -29.9955 -39.4242 -2.84793 -39.4242 28.5998 GPRESSAVG: 645800 -76.5616 8.78644 -2.48692 12.7852 -32.4958 -27.9092 -20.3055 -30.5356 25.8155 ENERGY: 645800 2859.5933 12353.0360 6528.2422 287.7618 -121213.5183 1617.2150 0.0000 0.0000 32085.0884 -65482.5816 312.4398 -65262.0821 -65254.2607 309.8330 317.3750 339.4539 457380.4944 -27.4456 -27.7473 PRESSURE: 645850 136.513 -178.604 -524.455 -178.604 139.725 -198.073 -524.455 -198.073 -200.325 GPRESSURE: 645850 223.38 -145.104 -484.698 -102.099 55.767 -202.868 -301.451 -286.125 -106.791 PRESSAVG: 645850 41.2536 -97.4043 13.5848 -97.4043 46.8353 -101.163 13.5848 -101.163 -72.608 GPRESSAVG: 645850 46.2283 -72.7055 21.3328 -105.022 46.3741 -106.844 25.5883 -112.563 -73.7644 ENERGY: 645850 2876.9766 12518.8644 6606.3260 252.2611 -120894.2255 1385.0823 0.0000 0.0000 31639.3690 -65615.3461 308.0994 -65392.9671 -65394.9615 310.6142 25.3043 57.4521 458278.0956 5.1603 6.2793 PRESSURE: 645900 -129.683 -5.1899 205.031 -5.1899 -87.2162 73.2857 205.031 73.2857 -2.8599 GPRESSURE: 645900 -66.9254 32.7809 4.64368 -44.7984 33.5999 204.54 216.855 71.8505 -135.74 PRESSAVG: 645900 26.6649 0.772333 71.3242 0.772333 -25.4868 14.5191 71.3242 14.5191 7.43376 GPRESSAVG: 645900 21.1641 -4.18357 67.6897 -1.16807 -22.0961 22.1705 72.974 21.4344 7.72329 ENERGY: 645900 2869.6620 12512.1050 6544.3056 255.3036 -120878.5260 1292.6545 0.0000 0.0000 31774.4980 -65629.9974 309.4153 -65409.4600 -65408.6966 309.0564 -73.2530 -56.3554 457638.9102 2.8706 2.2638 PRESSURE: 645950 -59.9864 171.699 183.513 171.699 -110.906 174.331 183.513 174.331 22.6162 GPRESSURE: 645950 11.2844 213.239 150.654 232.457 -56.7916 80.1449 185.008 117.525 73.887 PRESSAVG: 645950 70.3847 147.962 34.1505 147.962 32.0713 -2.18586 34.1505 -2.18586 70.9033 GPRESSAVG: 645950 73.9559 143.002 37.087 156.808 36.0946 2.30816 24.1002 -0.487616 62.1562 ENERGY: 645950 2834.8675 12407.8384 6551.5208 258.1351 -120869.8056 1374.6890 0.0000 0.0000 31871.9089 -65570.8459 310.3639 -65353.0866 -65342.2913 310.5246 -49.4254 9.4599 458818.3989 57.7865 57.4022 WRITING COORDINATES TO DCD FILE AT STEP 646000 WRITING COORDINATES TO RESTART FILE AT STEP 646000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 646000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 646000 30.1213 349.042 66.3397 349.042 -30.6367 242.601 66.3397 242.601 -356.087 GPRESSURE: 646000 24.0898 401.159 97.8898 383.213 -28.8908 267.972 149.893 168.01 -265.207 PRESSAVG: 646000 -13.3018 134.208 -29.6597 134.208 -1.47593 18.2371 -29.6597 18.2371 -33.6418 GPRESSAVG: 646000 -15.4704 135.864 -31.4759 137.63 -3.71092 20.4433 -22.9941 12.5043 -23.2959 TIMING: 646000 CPU: 4064.68, 0.0287831/step Wall: 4064.68, 0.0287831/step, 0.847502 hours remaining, 81719 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: 646000 2882.5660 12398.8581 6518.7341 262.6401 -120834.1155 1417.1453 0.0000 0.0000 31769.6779 -65584.4939 309.3684 -65363.2820 -65366.8729 310.2569 -118.8673 -90.0027 458913.2310 -16.1399 -14.1591 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 646000 PRESSURE: 646050 203.573 253.606 4.52017 253.606 -90.4826 -195.933 4.52017 -195.933 -232.735 GPRESSURE: 646050 236.638 244.924 37.9831 216.242 -136.26 -218.961 -107.286 -149.335 -227.724 PRESSAVG: 646050 -124.108 109.777 -61.181 109.777 -40.5502 -31.5312 -61.181 -31.5312 -19.7166 GPRESSAVG: 646050 -118.084 110.802 -55.3975 112.335 -46.1331 -31.4797 -73.4584 -23.5725 -16.0999 ENERGY: 646050 2880.5503 12422.3491 6574.8501 258.5324 -121093.9104 1499.2785 0.0000 0.0000 31719.9039 -65738.4461 308.8837 -65518.2287 -65513.8750 309.1214 -39.8816 -42.4489 457840.0820 -61.4583 -60.1055 PRESSURE: 646100 95.7807 264.613 88.5244 264.613 88.8366 13.6053 88.5244 13.6053 -156.962 GPRESSURE: 646100 168.862 69.5195 15.7438 261.138 105.819 -158.442 162.14 123.749 -192.534 PRESSAVG: 646100 33.5162 42.0985 -110.314 42.0985 56.785 2.42336 -110.314 2.42336 -94.1345 GPRESSAVG: 646100 32.0705 32.1542 -118.642 32.1979 60.6965 1.59352 -98.572 5.06223 -94.6743 ENERGY: 646100 2885.5301 12403.1252 6555.6697 246.4857 -121250.4129 1533.5592 0.0000 0.0000 31846.8958 -65779.1472 310.1203 -65558.7676 -65555.0228 309.6171 9.2183 27.3821 457899.5777 -1.2778 -0.6358 PRESSURE: 646150 52.2887 105.97 202.104 105.97 14.6928 226.532 202.104 226.532 78.5884 GPRESSURE: 646150 131.958 229.795 195.535 159.856 60.5096 248.301 303.852 165.835 32.5842 PRESSAVG: 646150 95.8129 120.801 -17.1885 120.801 21.0593 -34.0324 -17.1885 -34.0324 -50.4231 GPRESSAVG: 646150 89.7677 136.472 -16.3079 121.91 30.1232 -37.8267 -19.4013 -32.7395 -52.3221 ENERGY: 646150 2874.5818 12494.1735 6464.5498 244.9865 -120906.5228 1420.3145 0.0000 0.0000 31757.3384 -65650.5783 309.2482 -65431.3207 -65423.6076 310.0636 48.5233 75.0174 458386.0597 22.1497 22.5229 PRESSURE: 646200 -347.828 -175.046 121.249 -175.046 123.2 -51.5648 121.249 -51.5648 -476.515 GPRESSURE: 646200 -359.096 -24.8147 48.704 -241.723 143.228 -27.9146 83.6672 9.6776 -405.797 PRESSAVG: 646200 -30.9773 28.8464 79.5614 28.8464 -32.5128 -71.1276 79.5614 -71.1276 -52.9251 GPRESSAVG: 646200 -29.1026 22.5593 76.0919 30.8764 -37.7255 -76.9217 81.7742 -71.7501 -53.4806 ENERGY: 646200 2846.6465 12483.9820 6469.5598 269.4325 -120984.1209 1393.4222 0.0000 0.0000 31901.7461 -65619.3319 310.6544 -65402.2028 -65387.6408 310.1151 -233.7146 -207.2215 458114.9968 -38.8051 -40.1029 PRESSURE: 646250 285.857 -103.704 215.51 -103.704 443.363 -25.6363 215.51 -25.6363 81.4943 GPRESSURE: 646250 313.318 -139.452 174.605 -76.9687 386.815 -57.6801 117.227 48.5756 158.822 PRESSAVG: 646250 18.8427 1.02382 137.68 1.02382 -16.8322 -46.6058 137.68 -46.6058 7.68324 GPRESSAVG: 646250 13.6967 -12.5493 147.764 4.94892 -13.7842 -43.5343 129.965 -45.8458 6.03925 ENERGY: 646250 2837.3222 12529.6769 6509.3442 283.2201 -120865.7915 1355.6401 0.0000 0.0000 31729.3739 -65621.2142 308.9759 -65398.0616 -65406.5730 310.3285 270.2379 286.3183 458134.7780 3.2313 1.9839 PRESSURE: 646300 171.156 -188.072 362.75 -188.072 -171.041 -27.2164 362.75 -27.2164 20.4341 GPRESSURE: 646300 222.212 -180.162 356.512 -177.198 -249.07 120.058 313.984 -16.2701 121.905 PRESSAVG: 646300 -71.6599 -96.2098 38.4393 -96.2098 -13.6979 -20.8428 38.4393 -20.8428 -15.0766 GPRESSAVG: 646300 -66.6906 -87.1914 29.9565 -100.647 -17.4487 -17.4342 38.6858 -23.3853 -7.69977 ENERGY: 646300 2816.7237 12479.6028 6546.9021 238.7696 -121009.9218 1285.4168 0.0000 0.0000 31974.6032 -65667.9036 311.3639 -65449.4826 -65436.6503 310.1348 6.8497 31.6826 458774.8237 -33.4781 -30.6130 PRESSURE: 646350 103.408 -286.305 15.1439 -286.305 69.7379 178.333 15.1439 178.333 -479.38 GPRESSURE: 646350 17.5338 -195.604 152.818 -175.805 215.671 5.89266 57.5796 195.948 -450.201 PRESSAVG: 646350 36.7454 -75.7299 84.065 -75.7299 0.00526593 47.6374 84.065 47.6374 15.8625 GPRESSAVG: 646350 35.1117 -85.7351 82.9451 -68.3782 3.44341 56.3168 89.2352 46.0062 13.7248 ENERGY: 646350 2839.9257 12483.9264 6547.7610 261.8342 -121123.1405 1602.3280 0.0000 0.0000 31776.0159 -65611.3494 309.4301 -65391.3946 -65387.8534 310.2243 -102.0781 -72.3323 458745.5476 17.5377 17.4266 LDB: TIME 4083.21 LOAD: AVG 2.56773 MAX 2.67915 PROXIES: TOTAL 426 MAXPE 7 MAXPATCH 8 None 0.652161 LDB: TIME 4083.21 LOAD: AVG 2.56773 MAX 2.61858 PROXIES: TOTAL 446 MAXPE 9 MAXPATCH 9 Refine 0.652161 PRESSURE: 646400 -189.473 -16.1775 353.149 -16.1775 -85.1415 14.0761 353.149 14.0761 26.6465 GPRESSURE: 646400 13.3532 21.7661 317.201 69.633 -182.911 55.2328 429.565 41.4429 -9.45838 PRESSAVG: 646400 -49.7357 99.3726 93.2522 99.3726 13.4882 75.413 93.2522 75.413 51.9703 GPRESSAVG: 646400 -44.8148 106.37 98.3226 101.54 10.1967 79.1951 97.2455 67.1046 49.5871 ENERGY: 646400 2877.3782 12561.7027 6502.2235 278.2996 -120882.1692 1283.2525 0.0000 0.0000 31598.5391 -65780.7735 307.7018 -65561.1110 -65556.8199 309.4359 -82.6559 -59.6722 458322.8906 5.2409 4.9897 PRESSURE: 646450 30.3996 -183.969 267.457 -183.969 -165.121 -46.7074 267.457 -46.7074 245.627 GPRESSURE: 646450 34.6317 -222.205 68.6039 -187.562 -77.4358 -138.773 339.254 45.6079 215.78 PRESSAVG: 646450 -10.7834 -69.6137 41.5928 -69.6137 -38.2046 -18.4702 41.5928 -18.4702 87.3506 GPRESSAVG: 646450 -7.17178 -83.6911 30.2628 -64.181 -37.1619 -23.4216 44.8205 -4.32314 81.5387 ENERGY: 646450 2904.4764 12408.5819 6531.8733 244.3172 -120945.1267 1460.9183 0.0000 0.0000 31653.2936 -65741.6660 308.2350 -65522.9394 -65516.8099 309.9470 36.9686 57.6584 458667.9886 12.7875 12.4017 PRESSURE: 646500 -289.087 4.58234 125.584 4.58234 -147.244 67.2783 125.584 67.2783 26.4607 GPRESSURE: 646500 -357.286 -83.9939 257.277 47.5074 41.7459 12.8389 145.237 167.081 -2.9977 PRESSAVG: 646500 72.8035 -68.3072 144.689 -68.3072 24.2613 -59.6692 144.689 -59.6692 -9.43598 GPRESSAVG: 646500 70.3159 -60.8262 162.014 -72.1904 28.7316 -50.4694 128.162 -66.1376 -4.40022 TIMING: 646500 CPU: 4080.07, 0.0307796/step Wall: 4080.07, 0.0307796/step, 0.902014 hours remaining, 81594 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: 646500 2820.3982 12406.8153 6537.7102 263.1929 -120924.9661 1577.3947 0.0000 0.0000 31625.2532 -65694.2015 307.9620 -65473.3693 -65475.7456 309.3328 -136.6231 -106.1792 459491.8715 29.2096 31.5491 PRESSURE: 646550 -249.005 21.788 192.462 21.788 321.024 247.27 192.462 247.27 -241.311 GPRESSURE: 646550 -136.531 105.364 238.432 -60.9105 279.423 186.854 262.517 161.687 -254.405 PRESSAVG: 646550 76.163 63.5708 133.872 63.5708 -91.1342 -0.369496 133.872 -0.369496 56.2282 GPRESSAVG: 646550 82.2062 57.6352 129.986 66.0138 -90.0358 -11.0098 145.554 3.13804 53.7457 ENERGY: 646550 2873.7935 12282.5199 6498.4977 258.3607 -120954.9927 1582.5535 0.0000 0.0000 31798.3669 -65660.9004 309.6477 -65441.4607 -65439.5351 309.1132 -56.4307 -37.1709 458860.6295 13.7523 15.3054 PRESSURE: 646600 -279.486 214.679 199.872 214.679 -73.5027 -163.705 199.872 -163.705 453.68 GPRESSURE: 646600 -266.257 375.068 166.921 61.3683 -38.1874 14.9467 101.389 -224.123 462.224 PRESSAVG: 646600 72.8284 -32.4401 85.912 -32.4401 22.3305 8.21523 85.912 8.21523 -29.7959 GPRESSAVG: 646600 75.9611 -23.2093 86.6347 -39.89 20.9641 15.3957 78.0792 4.17205 -26.1779 ENERGY: 646600 2905.6482 12347.7541 6564.3481 258.2480 -120990.5713 1643.0399 0.0000 0.0000 31418.5752 -65852.9576 305.9494 -65628.4905 -65646.8275 308.9463 33.5639 52.5932 459886.3131 21.7877 23.5825 PRESSURE: 646650 227.843 9.05839 137.878 9.05839 87.9523 13.3531 137.878 13.3531 -760.15 GPRESSURE: 646650 245.236 256.04 10.0036 -6.67903 141.089 110.003 253.724 -54.9943 -726.89 PRESSAVG: 646650 -5.97242 22.463 51.6156 22.463 37.996 -25.9051 51.6156 -25.9051 78.7256 GPRESSAVG: 646650 -4.0541 21.7961 40.5751 17.403 29.9127 -23.4377 57.2681 -38.2328 84.8654 ENERGY: 646650 2823.6156 12356.8038 6524.0171 251.3785 -121069.4680 1667.3553 0.0000 0.0000 31856.5871 -65589.7105 310.2147 -65371.5820 -65370.0187 309.2576 -148.1183 -113.5217 459488.7767 36.9164 36.9080 PRESSURE: 646700 34.1423 134.646 -36.5112 134.646 -280.291 300.956 -36.5112 300.956 360.513 GPRESSURE: 646700 126.162 28.9951 8.59818 110.15 -296.311 225.806 -99.0935 268.104 343.275 PRESSAVG: 646700 14.9492 53.8627 1.72453 53.8627 9.56327 37.3959 1.72453 37.3959 -7.40722 GPRESSAVG: 646700 4.66938 53.5282 12.4319 61.7981 19.9933 36.5271 2.83479 32.2026 -10.5741 ENERGY: 646700 2908.5672 12279.2239 6529.0552 262.0403 -120422.9654 1345.2753 0.0000 0.0000 31633.3169 -65465.4864 308.0405 -65243.8044 -65255.4294 309.5691 38.1213 57.7086 460198.4095 5.7018 4.6962 PRESSURE: 646750 447.375 36.3524 -3.77751 36.3524 453.021 156.768 -3.77751 156.768 433.507 GPRESSURE: 646750 512.104 -71.4726 -5.86765 46.7733 474.772 63.8206 -24.6424 81.3421 428.175 PRESSAVG: 646750 -123.296 14.0152 1.67484 14.0152 49.6398 1.86862 1.67484 1.86862 17.0542 GPRESSAVG: 646750 -107.424 14.6097 2.02255 8.22221 39.052 -13.1352 1.72455 5.80095 18.8695 ENERGY: 646750 2852.5131 12349.8921 6517.1520 275.3226 -120708.8140 1475.5300 0.0000 0.0000 31838.5742 -65399.8301 310.0393 -65177.1927 -65189.8230 309.8590 444.6347 471.6836 458808.0232 -18.8672 -16.5007 PRESSURE: 646800 295.118 -100.743 -213.016 -100.743 -378.016 -99.3757 -213.016 -99.3757 -439.925 GPRESSURE: 646800 211.48 -5.77876 -153.655 -135.58 -319.617 -49.9672 -81.4961 -45.7576 -360.853 PRESSAVG: 646800 19.7552 81.986 -25.2339 81.986 91.5136 -24.0189 -25.2339 -24.0189 17.5138 GPRESSAVG: 646800 12.4846 83.0889 -19.1375 88.5292 95.5129 -23.8089 -18.6775 -25.6021 16.4366 ENERGY: 646800 2907.5967 12582.4325 6527.7940 251.5872 -120819.1915 1329.5119 0.0000 0.0000 31690.3161 -65529.9531 308.5956 -65303.7770 -65326.6893 309.2200 -174.2741 -156.3301 459534.5969 42.9275 41.4780 PRESSURE: 646850 -50.7395 247.29 -181.526 247.29 506.625 37.5582 -181.526 37.5582 -633.281 GPRESSURE: 646850 16.641 240.363 -241.202 268.242 492.833 215.318 -130.979 -88.509 -603.496 PRESSAVG: 646850 35.2359 31.2334 73.7433 31.2334 -35.0828 -35.341 73.7433 -35.341 -82.3935 GPRESSAVG: 646850 33.8625 34.0057 78.0598 21.6321 -38.1475 -25.124 66.6445 -34.7582 -84.9424 ENERGY: 646850 2870.8625 12564.1747 6516.3877 259.3913 -121087.5604 1508.0304 0.0000 0.0000 31818.7192 -65549.9945 309.8459 -65325.9905 -65341.5218 309.9481 -59.1316 -31.3407 457898.9296 -27.4134 -29.7425 PRESSURE: 646900 -513.594 188.928 141.912 188.928 -151.94 -88.8029 141.912 -88.8029 590.294 GPRESSURE: 646900 -488.021 141.2 89.4064 120.383 -86.8656 68.3175 198.75 -29.9008 573.694 PRESSAVG: 646900 -17.0136 -1.85217 -25.8069 -1.85217 38.582 58.6983 -25.8069 58.6983 45.2797 GPRESSAVG: 646900 -17.0948 -4.84522 -41.22 -2.43975 40.5528 59.3452 -17.3677 58.9519 43.7614 ENERGY: 646900 2858.5648 12420.8348 6506.5147 265.7244 -120887.1952 1521.2241 0.0000 0.0000 31684.1975 -65630.1349 308.5360 -65407.8696 -65416.8595 309.4299 -25.0799 -0.3977 458749.9655 22.2827 22.4065 PRESSURE: 646950 453.662 197.362 232.436 197.362 104.905 -139.431 232.436 -139.431 -363.304 GPRESSURE: 646950 374.212 137.267 215.674 171.658 86.2667 -287.179 192.11 -128.21 -170.424 PRESSAVG: 646950 20.39 -71.0249 22.3077 -71.0249 -30.5276 -66.9297 22.3077 -66.9297 -80.8979 GPRESSAVG: 646950 15.3733 -63.6793 22.1758 -71.2978 -36.1362 -71.1739 22.0146 -74.6368 -67.2877 ENERGY: 646950 2939.2100 12310.4984 6493.5398 263.5491 -120921.0843 1351.3828 0.0000 0.0000 31989.6791 -65573.2251 311.5107 -65356.7667 -65346.6334 309.2961 65.0876 96.6849 459444.0235 -30.3452 -29.3502 PRESSURE: 647000 -179.218 -181.025 -210.12 -181.025 312.877 8.87882 -210.12 8.87882 209.498 GPRESSURE: 647000 -132.574 -223.119 -181.786 2.26329 296.219 -218.941 -193.575 81.2134 233.9 PRESSAVG: 647000 3.55424 -33.4532 -44.9097 -33.4532 -96.0387 56.4941 -44.9097 56.4941 72.8563 GPRESSAVG: 647000 6.02907 -27.374 -42.9039 -31.4298 -96.8614 52.6157 -52.1487 63.0371 68.8994 TIMING: 647000 CPU: 4095.41, 0.0306855/step Wall: 4095.41, 0.0306855/step, 0.894993 hours remaining, 81771 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: 647000 2914.3341 12403.5424 6445.9492 266.9849 -120991.2948 1483.1895 0.0000 0.0000 31759.2903 -65718.0044 309.2672 -65494.3075 -65506.4631 308.7306 114.3857 132.5153 458681.9676 -6.5427 -7.3110 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 647000 WRITING COORDINATES TO DCD FILE AT STEP 647000 WRITING COORDINATES TO RESTART FILE AT STEP 647000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 647000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 647050 -110.3 -139.089 132.335 -139.089 -133.506 -92.2581 132.335 -92.2581 312.026 GPRESSURE: 647050 -150.094 -125.625 151.772 -111.178 -46.362 -76.2006 110.215 -136.808 300.898 PRESSAVG: 647050 8.38439 -15.3347 -118.875 -15.3347 7.33933 -8.45265 -118.875 -8.45265 -29.4571 GPRESSAVG: 647050 8.24979 -16.7706 -106.871 -16.03 12.3425 2.36616 -128.693 -7.98089 -37.3176 ENERGY: 647050 2867.4679 12396.9210 6523.2356 256.3600 -120726.0753 1285.6968 0.0000 0.0000 31819.4731 -65576.9210 309.8533 -65355.9534 -65358.2733 309.3084 22.7399 34.8138 459491.8771 -4.5778 -5.5751 PRESSURE: 647100 -519.084 37.0119 -32.9349 37.0119 -180.063 -269.754 -32.9349 -269.754 -538.04 GPRESSURE: 647100 -534.519 130.381 -44.2441 128.919 -223.887 -172.148 82.9409 -134.469 -391.778 PRESSAVG: 647100 -41.3185 99.9682 62.2777 99.9682 19.3163 -127.148 62.2777 -127.148 20.6601 GPRESSAVG: 647100 -46.2408 101.728 58.2309 103.935 28.8333 -138.066 69.9014 -123.421 25.7724 ENERGY: 647100 2932.7885 12408.9759 6469.5354 253.7448 -120875.5355 1415.1665 0.0000 0.0000 31815.8126 -65579.5119 309.8176 -65358.2482 -65357.4917 310.7559 -412.3956 -383.3948 459858.2682 -0.4474 2.7883 PRESSURE: 647150 -429.899 -332.706 -59.849 -332.706 -73.7073 -212.966 -59.849 -212.966 -388.325 GPRESSURE: 647150 -232.74 -467.518 -4.45195 -225.315 -205.395 -196.304 -13.7285 -275.628 -364.546 PRESSAVG: 647150 14.9387 77.8478 -36.4795 77.8478 7.86285 -101.01 -36.4795 -101.01 -13.2211 GPRESSAVG: 647150 21.2209 71.4556 -45.363 63.4112 -10.2889 -101.681 -25.741 -92.7186 -4.92072 ENERGY: 647150 2901.0455 12442.8717 6481.9458 270.3906 -120922.4078 1463.3304 0.0000 0.0000 31707.0642 -65655.7597 308.7586 -65434.5809 -65430.4274 309.3073 -297.3103 -267.5601 458940.6520 3.1935 2.0037 PRESSURE: 647200 -23.1579 35.0666 83.4229 35.0666 56.5426 -142.773 83.4229 -142.773 81.0802 GPRESSURE: 647200 27.2677 45.1586 43.949 26.8313 86.9519 -215.602 188.241 -120.189 133.096 PRESSAVG: 647200 -18.1954 123.343 32.5697 123.343 -63.4492 -22.5249 32.5697 -22.5249 38.0067 GPRESSAVG: 647200 -15.5177 122.796 49.7074 126.368 -60.1329 -25.0174 23.5892 -27.0191 25.2377 ENERGY: 647200 2855.7744 12411.5895 6512.9212 257.5892 -120830.9715 1336.1721 0.0000 0.0000 31819.3146 -65637.6106 309.8517 -65415.3627 -65417.3210 309.5148 38.1550 82.4384 458510.1503 -14.5459 -16.8043 PRESSURE: 647250 76.7513 65.3166 471.475 65.3166 -95.304 69.8071 471.475 69.8071 -107.681 GPRESSURE: 647250 48.3262 127.059 404.963 274.092 -110.953 13.0205 349.904 124.821 -27.893 PRESSAVG: 647250 49.7365 56.6361 84.3186 56.6361 6.85021 31.5829 84.3186 31.5829 58.3371 GPRESSAVG: 647250 44.7832 52.5083 80.5165 71.024 4.02851 30.3702 78.4114 32.5341 61.7429 ENERGY: 647250 2906.6138 12563.9322 6452.3218 246.0702 -120843.3694 1355.1197 0.0000 0.0000 31643.7593 -65675.5523 308.1422 -65450.3507 -65462.2198 309.5580 -42.0780 -30.1733 458941.7977 38.3079 36.8515 PRESSURE: 647300 240.647 144.752 -28.3945 144.752 529.354 230.682 -28.3945 230.682 78.9964 GPRESSURE: 647300 349.781 22.6389 -67.7614 169.71 534.552 305.654 -98.7189 96.4189 -36.7277 PRESSAVG: 647300 -84.7047 -46.2869 -92.9403 -46.2869 62.8303 -90.6769 -92.9403 -90.6769 -72.3389 GPRESSAVG: 647300 -78.7307 -45.8139 -98.1607 -54.7782 58.1535 -90.3982 -91.6417 -91.3514 -78.5258 ENERGY: 647300 2919.3035 12441.5209 6533.0355 270.3704 -121299.6506 1687.1835 0.0000 0.0000 31788.3062 -65659.9306 309.5498 -65440.8364 -65430.1085 309.0041 282.9991 282.5349 458719.9029 -31.4044 -33.0343 PRESSURE: 647350 -173.036 28.3482 -54.6031 28.3482 -103.393 -291.559 -54.6031 -291.559 -180.513 GPRESSURE: 647350 -279.555 107.274 -11.2864 102.939 -40.822 -384.753 162.314 -312.991 -39.755 PRESSAVG: 647350 8.23952 -21.2482 -65.6383 -21.2482 -6.16877 29.4235 -65.6383 29.4235 -50.0746 GPRESSAVG: 647350 5.93556 -30.1905 -59.0965 -18.2759 -6.37531 45.2713 -51.6983 33.636 -53.1079 ENERGY: 647350 2925.0663 12629.4810 6486.8897 273.3202 -120999.4058 1372.6533 0.0000 0.0000 31600.7507 -65711.2446 307.7234 -65488.2950 -65491.4297 309.6355 -152.3139 -120.0440 458833.7092 -16.0013 -17.8492 PRESSURE: 647400 -232.139 23.7749 -10.6281 23.7749 215.38 329.114 -10.6281 329.114 -611.601 GPRESSURE: 647400 -217.465 -87.0774 -87.8042 105.708 178.179 301.804 8.5228 194.485 -551.032 PRESSAVG: 647400 -71.8359 -15.1601 -108.653 -15.1601 45.1202 -81.3346 -108.653 -81.3346 52.4593 GPRESSAVG: 647400 -71.6859 -10.743 -111.731 -22.0798 41.9896 -87.8185 -103.214 -89.8695 55.0969 ENERGY: 647400 2907.2297 12549.3492 6508.9597 273.0303 -120971.4642 1282.0014 0.0000 0.0000 31860.2695 -65590.6244 310.2505 -65366.2164 -65378.0092 309.5913 -209.4535 -196.7724 458325.8571 8.5812 8.4668 PRESSURE: 647450 392.436 154.135 106.332 154.135 176.771 -124.403 106.332 -124.403 398.903 GPRESSURE: 647450 513.817 168.607 -44.1339 56.7112 226.926 -31.9347 152.797 -186.199 293.033 PRESSAVG: 647450 80.5933 -7.40875 -67.2742 -7.40875 77.668 33.8029 -67.2742 33.8029 56.6627 GPRESSAVG: 647450 75.1218 -5.51968 -68.1602 -10.3397 80.2695 43.7752 -74.8826 36.9027 56.3818 ENERGY: 647450 2911.1902 12406.8932 6542.1035 264.3489 -121102.1147 1463.4909 0.0000 0.0000 31975.4029 -65538.6852 311.3717 -65316.2066 -65318.1788 310.3771 322.7031 344.5920 458248.7913 71.6413 70.5910 PRESSURE: 647500 420.26 53.078 -190.962 53.078 34.153 120.296 -190.962 120.296 62.228 GPRESSURE: 647500 434.75 -20.2557 -222.714 69.4101 -99.7044 -1.96872 -184.552 89.6641 161.953 PRESSAVG: 647500 72.1225 -87.7169 -13.7363 -87.7169 62.8447 -53.8952 -13.7363 -53.8952 -18.2711 GPRESSAVG: 647500 75.8606 -96.6991 -16.5891 -77.1761 54.9243 -66.3233 -16.8112 -58.3741 -16.8352 TIMING: 647500 CPU: 4110.47, 0.0301181/step Wall: 4110.47, 0.0301181/step, 0.87426 hours remaining, 81594 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: 647500 2886.4549 12480.2450 6466.6720 286.0374 -121216.7731 1556.4474 0.0000 0.0000 32027.5649 -65513.3515 311.8796 -65293.0585 -65285.7250 311.0553 172.2136 165.6664 458135.1953 38.8987 37.9832 PRESSURE: 647550 -251.844 149.058 -474.943 149.058 244.797 -195.899 -474.943 -195.899 138.976 GPRESSURE: 647550 -164.407 96.6569 -442.659 177.711 235.752 -244.215 -256.876 -44.1113 112.204 PRESSAVG: 647550 47.6415 -36.8916 -77.437 -36.8916 51.1926 -112.164 -77.437 -112.164 -16.3765 GPRESSAVG: 647550 42.8174 -41.9052 -82.9551 -49.997 52.9439 -102.542 -66.5359 -102.95 -19.5191 ENERGY: 647550 2875.9178 12306.6720 6480.7334 263.3041 -121030.6188 1526.6134 0.0000 0.0000 31990.3095 -65587.0686 311.5168 -65365.8685 -65358.9071 310.7551 43.9761 61.1829 459178.5351 27.4859 25.4141 PRESSURE: 647600 239.864 75.3033 46.8144 75.3033 -51.6294 -49.2869 46.8144 -49.2869 653.73 GPRESSURE: 647600 185.546 36.347 5.04368 151.158 0.447332 -198.464 17.7677 -61.3998 660.447 PRESSAVG: 647600 -37.6403 -47.8489 -3.1665 -47.8489 31.7322 -22.6393 -3.1665 -22.6393 -26.79 GPRESSAVG: 647600 -33.8914 -46.8236 7.94742 -59.6244 35.6543 -21.0359 -7.35793 -34.7747 -29.531 ENERGY: 647600 2902.9834 12504.6996 6500.2766 253.2591 -121012.9232 1522.8957 0.0000 0.0000 31772.4871 -65556.3217 309.3957 -65331.9202 -65339.6370 310.3172 280.6546 282.1468 459220.5092 -10.8993 -9.2560 PRESSURE: 647650 -309.602 -118.288 -22.4329 -118.288 -795.751 -284.404 -22.4329 -284.404 7.04452 GPRESSURE: 647650 -282.563 -115.485 -141.206 -146.704 -802.485 -421.953 -142.717 -177.149 14.383 PRESSAVG: 647650 49.3699 6.69519 36.7716 6.69519 -10.4278 -0.00706142 36.7716 -0.00706143 61.605 GPRESSAVG: 647650 52.5947 16.5539 42.9745 9.03898 -15.1292 -13.1116 35.0744 10.9824 56.071 ENERGY: 647650 2876.2498 12414.0247 6502.0040 266.0498 -120721.7328 1247.0744 0.0000 0.0000 31826.8072 -65589.5229 309.9247 -65368.5048 -65363.2417 310.0288 -366.1027 -356.8883 459459.8696 33.5157 31.1788 PRESSURE: 647700 -79.4454 -249.479 51.809 -249.479 153.977 -68.6455 51.809 -68.6455 170.507 GPRESSURE: 647700 -103.361 -273.351 -67.9501 -264.3 223.22 12.4198 21.005 111.656 162.872 PRESSAVG: 647700 49.2162 -53.0111 14.601 -53.0111 32.7153 -104.217 14.601 -104.217 49.3136 GPRESSAVG: 647700 42.4491 -51.9802 4.62938 -46.2933 38.601 -100.785 8.22919 -102.455 43.925 ENERGY: 647700 2857.7567 12530.8164 6455.4101 262.2912 -120757.1545 1348.0471 0.0000 0.0000 31829.4378 -65473.3953 309.9503 -65254.9981 -65242.8187 310.5922 81.6794 94.2436 459699.4623 43.7484 41.6583 PRESSURE: 647750 181.818 234.417 -158.617 234.417 172.631 94.0668 -158.617 94.0668 742.519 GPRESSURE: 647750 249.175 203.252 -77.0863 270.495 135.865 -75.5311 -198.084 171.945 805.896 PRESSAVG: 647750 -15.5674 -75.2711 153.432 -75.2711 -8.62323 -51.5588 153.432 -51.5588 -19.7165 GPRESSAVG: 647750 -16.3018 -94.056 165.91 -78.1101 -14.3327 -49.7793 159.452 -55.6698 -9.62051 ENERGY: 647750 2801.9706 12355.4012 6529.5503 250.2196 -120720.7911 1338.4102 0.0000 0.0000 31873.1810 -65572.0581 310.3763 -65352.6069 -65346.0303 310.3048 365.6559 396.9789 458838.5878 -14.6357 -13.4183 PRESSURE: 647800 -281.194 -420.964 166.681 -420.964 -243.353 -348.811 166.681 -348.811 -124.865 GPRESSURE: 647800 -185.706 -327.253 109.445 -358.338 -226.773 -382.029 -120.221 -157.694 -166.761 PRESSAVG: 647800 125.413 -66.2117 38.885 -66.2117 -174.203 -151.192 38.885 -151.192 18.3943 GPRESSAVG: 647800 127.205 -69.0142 23.2751 -68.1567 -170.352 -157.719 40.7845 -141.412 13.6964 ENERGY: 647800 2922.1846 12452.4661 6560.5884 272.0198 -120937.3927 1400.2755 0.0000 0.0000 31744.9504 -65584.9080 309.1276 -65365.6105 -65360.5922 310.4999 -216.4706 -193.0804 458605.5648 -10.1320 -9.8168 PRESSURE: 647850 250.035 176.611 -263.928 176.611 414.543 -24.6355 -263.928 -24.6355 -488.325 GPRESSURE: 647850 216.494 61.7916 62.7354 263.503 353.559 -133.072 -96.2721 -0.787223 -333.417 PRESSAVG: 647850 -31.4113 -76.8701 41.1005 -76.8701 -16.7193 -111.743 41.1005 -111.743 107.713 GPRESSAVG: 647850 -32.4902 -66.5381 38.1189 -77.8066 -23.3618 -108.767 53.5677 -115.911 113.516 ENERGY: 647850 2843.0548 12330.3967 6538.1249 235.8909 -120924.4702 1319.7690 0.0000 0.0000 32030.4145 -65626.8193 311.9074 -65408.8744 -65394.8815 309.4468 58.7511 78.8787 458809.3584 19.8608 19.2212 PRESSURE: 647900 43.4929 23.7006 126.85 23.7006 -538.577 -225.338 126.85 -225.338 17.8454 GPRESSURE: 647900 123.285 25.2915 181.262 -33.3819 -435.939 -214.842 56.2218 -247.357 -98.4879 PRESSAVG: 647900 -8.2175 -49.6219 128.038 -49.6219 -13.4954 18.8315 128.038 18.8315 -108.04 GPRESSAVG: 647900 -6.30322 -51.5219 140.409 -47.0089 -20.9486 21.1744 132.15 15.3921 -104.914 ENERGY: 647900 2879.4480 12457.6337 6517.3401 251.8735 -120952.4171 1414.2254 0.0000 0.0000 31753.0195 -65678.8769 309.2062 -65457.0224 -65456.6207 309.3089 -159.0794 -137.0473 459139.5063 -43.2510 -44.0553 PRESSURE: 647950 340.304 -24.6847 -94.2968 -24.6847 -149.203 4.01395 -94.2968 4.01395 -316.329 GPRESSURE: 647950 289.218 -129.095 -70.0347 -42.8924 -71.9417 -69.0536 -150.905 -32.0846 -291.571 PRESSAVG: 647950 85.2002 138.5 63.111 138.5 -137.014 -25.0625 63.111 -25.0625 -13.8746 GPRESSAVG: 647950 81.9044 140.874 52.2041 133.182 -127.874 -27.2233 55.1033 -15.5907 -20.7024 ENERGY: 647950 2839.9303 12443.8450 6539.0262 284.0760 -120984.1714 1472.3865 0.0000 0.0000 31674.9298 -65729.9777 308.4457 -65509.0244 -65504.6065 309.0241 -41.7428 -24.7650 460004.0093 -21.8960 -22.2239 WRITING COORDINATES TO DCD FILE AT STEP 648000 WRITING COORDINATES TO RESTART FILE AT STEP 648000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 648000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 648000 124.891 147.83 -75.6171 147.83 273.243 180.709 -75.6171 180.709 6.15498 GPRESSURE: 648000 298.818 50.1508 -111.606 121.005 190.136 162.25 -144.878 -18.3795 15.2394 PRESSAVG: 648000 58.9165 -58.5744 -55.6066 -58.5744 -85.2195 -59.0008 -55.6066 -59.0008 8.3803 GPRESSAVG: 648000 52.0916 -55.5128 -55.4711 -64.2395 -86.265 -51.7502 -54.1787 -73.8841 11.5016 TIMING: 648000 CPU: 4125.05, 0.0291679/step Wall: 4125.05, 0.0291679/step, 0.842629 hours remaining, 81718 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: 648000 2912.0530 12589.1427 6539.7500 259.0031 -121148.6137 1521.9940 0.0000 0.0000 31614.8166 -65711.8544 307.8604 -65484.5524 -65505.2767 308.8125 134.7628 168.0646 460072.9134 -5.9742 -7.5572 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 648000 PRESSURE: 648050 -507.066 -75.8116 -81.838 -75.8116 -110.952 101.715 -81.838 101.715 -130.201 GPRESSURE: 648050 -438.537 -38.7569 -46.5132 -74.3984 -76.3716 150.321 -135.099 302.334 -151.937 PRESSAVG: 648050 40.0417 -93.6884 -53.6122 -93.6884 -25.6568 -74.6208 -53.6122 -74.6208 52.4294 GPRESSAVG: 648050 47.2241 -88.8579 -54.7731 -93.6478 -27.7189 -67.5794 -58.287 -70.0594 50.1817 ENERGY: 648050 3010.9867 12443.4444 6468.6351 270.5920 -121065.0693 1465.1698 0.0000 0.0000 31675.6209 -65730.6204 308.4525 -65505.2221 -65520.7720 309.5524 -249.4063 -222.2820 459816.4980 22.2715 23.2290 PRESSURE: 648100 -95.6352 132.217 120.239 132.217 -221.001 480.764 120.239 480.764 -380.96 GPRESSURE: 648100 -33.3193 102.63 130.68 136.706 -249.19 402.943 83.0361 467.565 -328.643 PRESSAVG: 648100 7.52148 -26.081 41.6452 -26.081 86.8748 -1.68444 41.6452 -1.68444 22.7927 GPRESSAVG: 648100 8.62071 -32.6869 45.7594 -12.8605 91.2728 -8.41347 49.7325 8.81922 20.7542 ENERGY: 648100 2867.4995 12535.9256 6581.8299 262.5021 -120756.4442 1136.9942 0.0000 0.0000 31661.4547 -65710.2382 308.3145 -65488.1161 -65490.3757 307.7709 -232.5318 -203.7173 459689.2025 39.0630 40.2159 PRESSURE: 648150 253.971 -220.047 -249.918 -220.047 -238.34 -642.675 -249.918 -642.675 -375.545 GPRESSURE: 648150 227.979 -384.838 -185.824 -192.491 -164.576 -558.874 -235.877 -618.342 -323.625 PRESSAVG: 648150 86.2486 5.20628 -30.0755 5.20628 -57.7972 -41.1925 -30.0755 -41.1925 -45.6154 GPRESSAVG: 648150 87.6572 -1.50528 -34.6381 -8.44859 -60.5201 -50.5308 -33.4189 -46.4912 -39.8826 ENERGY: 648150 2903.3969 12495.1539 6506.8202 257.1650 -121274.9948 1577.8998 0.0000 0.0000 31824.4719 -65710.0871 309.9019 -65484.2230 -65499.1815 309.3087 -119.9714 -86.7406 459179.9380 -5.7213 -4.2485 PRESSURE: 648200 -165.114 -92.3336 42.356 -92.3336 -83.1498 124.486 42.356 124.486 306.459 GPRESSURE: 648200 -97.9321 -31.4569 48.6822 -168.023 -67.7978 151.97 -38.0217 73.7923 321.434 PRESSAVG: 648200 -18.7418 -2.77367 -11.4263 -2.77367 -2.67389 -7.15551 -11.4263 -7.15551 66.085 GPRESSAVG: 648200 -16.9949 -1.65439 -8.28269 -2.37185 -2.8839 7.1919 -21.6084 -5.64466 71.1644 ENERGY: 648200 2944.6447 12399.1213 6561.5195 255.6902 -121076.9272 1524.6485 0.0000 0.0000 31709.3853 -65681.9176 308.7812 -65458.7423 -65462.2574 309.7712 19.3985 51.9014 460060.0102 14.8898 17.0952 PRESSURE: 648250 402.021 170.405 24.2638 170.405 -356.591 28.6191 24.2638 28.6191 -214.855 GPRESSURE: 648250 375.186 6.25937 -63.0151 100.948 -258.222 -1.3199 -90.7078 -26.1647 -170.861 PRESSAVG: 648250 -71.9771 -127.461 154.503 -127.461 12.617 -22.5762 154.503 -22.5762 -149.294 GPRESSAVG: 648250 -70.7109 -135.772 154.765 -126.588 12.3819 -18.6438 169.455 -26.1429 -150.695 ENERGY: 648250 2878.8937 12439.3456 6536.4222 262.2124 -121082.6680 1561.2153 0.0000 0.0000 31860.5373 -65544.0416 310.2531 -65325.5951 -65314.9658 309.3583 -56.4749 -17.9657 461466.7900 -69.5515 -69.6748 PRESSURE: 648300 103.352 44.7804 -126.919 44.7804 -213.786 -148.551 -126.919 -148.551 203.336 GPRESSURE: 648300 184.364 165.958 58.5719 54.4445 -223.418 -74.3756 -198.702 -130.712 116.674 PRESSAVG: 648300 -109.573 66.5655 -71.0046 66.5655 -21.8445 -29.4364 -71.0046 -29.4364 7.07168 GPRESSAVG: 648300 -109.143 60.302 -61.2346 73.5398 -24.1302 -25.7482 -74.2176 -25.3214 7.26379 ENERGY: 648300 2878.0212 12545.1899 6518.5604 262.3336 -121041.3874 1535.9899 0.0000 0.0000 31756.8815 -65544.4109 309.2438 -65319.9217 -65330.6435 309.5165 30.9673 25.8735 461137.8518 -41.4485 -42.0032 PRESSURE: 648350 -448.705 -244.534 187.861 -244.534 -525.044 33.2148 187.861 33.2148 -39.8635 GPRESSURE: 648350 -327.281 -164.555 239.365 -279.606 -532.221 -3.86263 50.9939 143.439 -71.5951 PRESSAVG: 648350 -32.6195 -27.3419 32.6204 -27.3419 25.5929 -73.4613 32.6204 -73.4613 -114.09 GPRESSAVG: 648350 -32.4565 -18.4404 25.4371 -28.3447 30.2993 -81.73 33.8173 -72.1958 -121.096 ENERGY: 648350 2910.3910 12430.1536 6516.8703 259.8534 -120790.0727 1409.1808 0.0000 0.0000 31819.7637 -65443.8600 309.8561 -65220.0242 -65227.2354 309.7762 -337.8707 -310.3656 461677.4552 -40.3721 -41.0844 PRESSURE: 648400 548.495 -4.1633 -49.955 -4.1633 -219.234 -129.085 -49.955 -129.085 312.029 GPRESSURE: 648400 576.371 99.982 12.6686 -37.4376 -86.1849 -122.298 -173.351 -152.205 325.289 PRESSAVG: 648400 11.1415 -76.1123 -2.72778 -76.1123 -85.3996 -53.1769 -2.72778 -53.1769 -0.607258 GPRESSAVG: 648400 8.56324 -75.7415 -5.19845 -74.8049 -91.2627 -52.5463 -1.79003 -49.2342 2.88573 ENERGY: 648400 2816.2490 12430.0841 6524.7554 268.6623 -120759.8722 1566.6499 0.0000 0.0000 31737.1840 -65416.2876 309.0519 -65190.1423 -65202.9882 310.3723 213.7632 271.8249 461391.8930 -24.9551 -26.6046 PRESSURE: 648450 -433.196 -164.928 -108.324 -164.928 -196.947 -96.3503 -108.324 -96.3503 -3.50795 GPRESSURE: 648450 -351.961 -13.5266 -38.8464 -262.382 -171.649 -58.6313 0.723105 -18.6461 -88.0036 PRESSAVG: 648450 -103.494 -121.556 -48.4858 -121.556 -53.8615 -63.092 -48.4858 -63.092 47.8156 GPRESSAVG: 648450 -101.714 -109.866 -55.2344 -129.672 -49.997 -62.4493 -51.1903 -71.7715 44.3372 ENERGY: 648450 2905.4212 12383.3210 6470.3995 250.4563 -120502.7478 1225.6087 0.0000 0.0000 31888.8033 -65378.7377 310.5284 -65155.9991 -65158.0425 309.6311 -211.2171 -203.8712 460919.0167 -36.5133 -35.7911 PRESSURE: 648500 -380.176 -398.748 42.7635 -398.748 -429.72 -301.604 42.7635 -301.604 -226.702 GPRESSURE: 648500 -442.694 -540.915 76.089 -344.54 -297.698 -247.786 75.8796 -266.019 -198.563 PRESSAVG: 648500 142.643 -126.319 208.016 -126.319 12.9225 -2.43302 208.016 -2.43302 -32.0792 GPRESSAVG: 648500 137.674 -146.59 223.285 -124.34 24.8966 -10.3125 210.807 4.77621 -36.3809 TIMING: 648500 CPU: 4139.21, 0.0283216/step Wall: 4139.21, 0.0283216/step, 0.814246 hours remaining, 81582 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: 648500 2895.9202 12397.6305 6488.1155 274.3386 -120852.0609 1309.1503 0.0000 0.0000 32044.2277 -65442.6780 312.0419 -65225.3236 -65208.0285 311.2076 -345.5326 -312.9847 460128.4852 41.1621 42.0633 PRESSURE: 648550 -343.145 -189.961 38.1206 -189.961 -259.242 225.534 38.1206 225.534 -457.387 GPRESSURE: 648550 -319.902 -93.1991 46.5989 -77.1625 -203.017 69.1558 -2.60528 183.199 -399.966 PRESSAVG: 648550 -107.796 -147.176 60.2137 -147.176 62.9088 50.818 60.2137 50.818 59.7905 GPRESSAVG: 648550 -108.59 -132.204 58.8525 -133.552 53.5638 43.8279 55.9016 55.706 71.1862 ENERGY: 648550 2897.7888 12519.6838 6543.8361 264.0007 -120936.5237 1432.8069 0.0000 0.0000 31917.5754 -65360.8321 310.8086 -65139.7036 -65138.5935 310.8181 -353.2580 -307.6287 460341.7888 4.9677 5.3866 PRESSURE: 648600 7.0642 39.3388 -210.025 39.3388 305.145 -162.415 -210.025 -162.415 -551.591 GPRESSURE: 648600 81.0076 -51.7488 -238.597 68.5199 307.581 -56.4584 -113.901 -333.312 -550.192 PRESSAVG: 648600 39.6476 5.94657 57.1349 5.94657 -5.16231 79.5742 57.1349 79.5742 -10.689 GPRESSAVG: 648600 44.3342 -2.58096 48.6727 0.268988 -0.520205 87.3151 65.926 74.2991 -15.4492 ENERGY: 648600 2921.1492 12541.5714 6504.4669 257.2253 -120495.2035 1154.5633 0.0000 0.0000 31732.1324 -65384.0950 309.0028 -65161.3233 -65165.1872 309.9924 -79.7942 -53.8678 461010.6094 7.9321 9.4549 PRESSURE: 648650 34.3463 404.891 -211.483 404.891 -243.526 -183.769 -211.483 -183.769 235.787 GPRESSURE: 648650 56.1655 341.214 -33.6048 290.256 -169.648 -164.656 -84.6161 -208.845 218.504 PRESSAVG: 648650 -17.5967 59.4705 81.7183 59.4705 -87.8765 67.641 81.7183 67.641 28.6364 GPRESSAVG: 648650 -14.4576 62.3391 82.3367 44.8382 -92.9798 63.741 74.3912 63.6544 24.7239 ENERGY: 648650 2900.9932 12484.4475 6579.0348 246.2514 -120680.2834 1414.7678 0.0000 0.0000 31918.7336 -65136.0550 310.8199 -64914.5087 -64914.0101 310.4613 8.8693 35.0072 458997.6638 -25.6123 -27.5712 PRESSURE: 648700 -452.912 -223.212 -44.2797 -223.212 -160.281 -86.9083 -44.2797 -86.9083 -552.367 GPRESSURE: 648700 -400.704 79.7468 -65.8318 -201.406 -192.344 -83.7866 -144.638 -182.961 -501.241 PRESSAVG: 648700 70.3795 -21.8331 103.114 -21.8331 -44.5369 -1.11447 103.114 -1.11447 -77.1797 GPRESSAVG: 648700 66.4973 -16.3538 97.2536 -11.2885 -45.3604 4.77401 105.586 -10.3252 -77.1804 ENERGY: 648700 2942.9540 12463.7619 6536.1586 275.1171 -120270.2105 1091.1545 0.0000 0.0000 31794.8001 -65166.2643 309.6130 -64946.6836 -64935.1612 311.3123 -388.5202 -364.7627 459775.3604 -17.1124 -18.6812 PRESSURE: 648750 -412.135 192.797 440.635 192.797 9.68447 -210.609 440.635 -210.609 160.021 GPRESSURE: 648750 -463.384 -44.3456 417.963 259.561 53.4423 -203.279 263.392 -121.784 198.267 PRESSAVG: 648750 -82.2622 10.2994 147.134 10.2994 29.8174 53.727 147.134 53.727 -91.5332 GPRESSAVG: 648750 -80.3656 1.9207 147.635 15.7967 26.1018 34.8848 133.218 68.425 -85.6976 ENERGY: 648750 2886.0808 12513.0254 6507.1117 255.7228 -120656.9037 1337.9909 0.0000 0.0000 32036.8801 -65120.0921 311.9703 -64897.9213 -64897.2248 310.8339 -80.8098 -70.5582 459620.8705 -47.9927 -46.6538 PRESSURE: 648800 -190.371 -0.433975 38.3428 -0.433975 172.928 307.155 38.3428 307.155 185.913 GPRESSURE: 648800 -180.094 -39.1043 184.192 68.6023 306.37 207.382 153.536 369.4 153.251 PRESSAVG: 648800 -20.6781 -57.4728 199.205 -57.4728 12.7067 102.822 199.205 102.822 120.501 GPRESSAVG: 648800 -22.3899 -57.9798 203.294 -61.1004 27.3897 101.491 210.07 101.458 111.979 ENERGY: 648800 2865.1637 12488.9494 6556.5097 256.5583 -120612.6758 1371.0661 0.0000 0.0000 31996.6620 -65077.7666 311.5787 -64852.8722 -64859.8690 311.5346 56.1567 93.1759 459411.9733 37.5099 38.9931 PRESSURE: 648850 136.545 182.263 -181.211 182.263 295.661 73.7018 -181.211 73.7018 442.937 GPRESSURE: 648850 171.001 327.222 -234.236 125.704 249.459 103.188 -115.319 -35.4357 534.614 PRESSAVG: 648850 -25.9661 27.3335 -22.9838 27.3335 -47.9306 87.1466 -22.9838 87.1466 -64.0062 GPRESSAVG: 648850 -17.2288 36.9251 -15.6976 29.1042 -51.3828 92.2081 -21.7785 99.6982 -59.1447 ENERGY: 648850 2862.3428 12471.2868 6535.8403 273.0778 -120795.5826 1488.4187 0.0000 0.0000 32118.1108 -65046.5053 312.7614 -64821.8537 -64824.2909 312.7520 291.7142 318.3576 459173.2338 -45.9676 -42.5854 PRESSURE: 648900 124.494 -51.4706 248.893 -51.4706 -236.541 -97.4832 248.893 -97.4832 208.362 GPRESSURE: 648900 113.918 -87.3984 179.104 -84.9993 -218.259 -204.722 96.2421 -76.4552 280.109 PRESSAVG: 648900 -53.5453 -52.9886 -25.2944 -52.9886 -23.247 30.1481 -25.2944 30.1481 58.1041 GPRESSAVG: 648900 -58.1652 -53.7305 -36.2274 -48.8882 -23.7495 16.282 -34.428 29.0817 63.2734 ENERGY: 648900 2892.5816 12494.9515 6508.2476 266.0707 -120624.1694 1474.2380 0.0000 0.0000 31905.7813 -65082.2987 310.6937 -64856.0402 -64864.3800 311.6375 32.1049 58.5892 458653.1278 -6.2294 -6.2138 PRESSURE: 648950 -137.667 -27.6794 -100.921 -27.6794 -307.093 90.8433 -100.921 90.8433 -287.22 GPRESSURE: 648950 -229.957 -95.5448 -6.6531 58.9838 -120.952 74.7722 30.2628 128.944 -329.975 PRESSAVG: 648950 -8.09296 -78.078 177.787 -78.078 79.7911 119.904 177.787 119.904 47.6777 GPRESSAVG: 648950 -3.35378 -94.6333 189.592 -81.0458 78.0315 121.087 180.541 119.278 50.5226 ENERGY: 648950 2892.0358 12668.6477 6490.7299 271.0741 -120372.5321 1191.8364 0.0000 0.0000 31917.7547 -64940.4535 310.8103 -64718.4122 -64711.2844 311.6866 -243.9935 -226.9615 459806.4204 39.7919 41.7334 WRITING COORDINATES TO DCD FILE AT STEP 649000 WRITING COORDINATES TO RESTART FILE AT STEP 649000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 649000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 649000 96.7544 -46.9108 186.555 -46.9108 59.5928 62.9241 186.555 62.9241 -279.699 GPRESSURE: 649000 124.733 -20.7399 112.985 -39.8544 14.5635 104.666 167.49 74.8395 -210.223 PRESSAVG: 649000 -54.7712 -122.477 -6.14332 -122.477 -36.3782 41.9009 -6.14332 41.9009 -34.6564 GPRESSAVG: 649000 -54.2008 -109.164 -2.80007 -122.344 -36.7197 42.7163 3.43976 42.6957 -32.9986 TIMING: 649000 CPU: 4153.26, 0.0280982/step Wall: 4153.26, 0.0280982/step, 0.803921 hours remaining, 81722 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: 649000 2872.6509 12589.4284 6494.1087 265.0558 -120457.2713 1234.7399 0.0000 0.0000 32098.8245 -64902.4631 312.5735 -64672.9971 -64695.2391 312.4519 -41.1173 -23.6422 460322.8241 -41.9353 -41.3064 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 649000 PRESSURE: 649050 -270.207 -191.235 99.8489 -191.235 -75.1966 180.709 99.8489 180.709 -502.944 GPRESSURE: 649050 -198.022 -210.066 156.881 -85.0831 -93.2357 130.772 66.1626 231.52 -461.359 PRESSAVG: 649050 18.3824 -62.7142 30.2029 -62.7142 90.2755 41.6143 30.2029 41.6143 -21.9588 GPRESSAVG: 649050 15.2174 -67.5766 30.9606 -57.2962 88.1879 40.4667 28.1434 29.347 -13.9768 ENERGY: 649050 2924.2177 12501.0512 6535.1706 289.0841 -120544.8303 1360.8599 0.0000 0.0000 31970.1304 -64964.3164 311.3203 -64743.4305 -64731.9163 312.6128 -282.7825 -250.8720 459976.3371 28.8997 29.8095 PRESSURE: 649100 57.0888 72.9664 -275.672 72.9664 142.472 -138.311 -275.672 -138.311 296.13 GPRESSURE: 649100 177.824 -137.985 -393.551 82.8637 160.228 -52.6957 -285.345 -92.5229 226.884 PRESSAVG: 649100 36.9006 -185.323 7.22915 -185.323 5.14655 73.4687 7.22915 73.4687 -15.9115 GPRESSAVG: 649100 34.8596 -182.094 7.61913 -185.146 5.80779 78.2415 -4.05855 74.3961 -19.4481 ENERGY: 649100 2900.3896 12493.2692 6487.2479 266.9122 -120792.3189 1536.7425 0.0000 0.0000 32067.7446 -65040.0127 312.2709 -64818.2803 -64808.9685 312.4440 165.2303 188.3122 458806.0891 8.7119 7.0731 PRESSURE: 649150 76.3567 135.533 -284.62 135.533 606.392 -100.246 -284.62 -100.246 -101.649 GPRESSURE: 649150 220.76 161.119 -370.247 160.992 462.79 -88.9289 -233.311 -198.753 -9.46777 PRESSAVG: 649150 31.3019 79.3797 -94.5893 79.3797 53.1176 -31.7977 -94.5893 -31.7977 31.5618 GPRESSAVG: 649150 34.5992 77.5015 -100.048 75.8425 56.8476 -36.2724 -94.3942 -18.2839 25.641 ENERGY: 649150 2871.0680 12462.4368 6502.5356 283.6288 -120915.8773 1589.3038 0.0000 0.0000 32048.5351 -65158.3693 312.0838 -64932.9654 -64941.9397 311.6024 193.7001 224.6941 459481.8812 38.6604 39.0293 PRESSURE: 649200 -365.503 -115.829 237.7 -115.829 59.9757 -138.305 237.7 -138.305 -19.9844 GPRESSURE: 649200 -373.245 -102.166 185.345 -118.238 149.836 -140.982 222.839 -261.726 4.39682 PRESSAVG: 649200 23.7413 -72.7021 -1.06255 -72.7021 35.2506 -44.9932 -1.06255 -44.9932 72.8291 GPRESSAVG: 649200 22.1419 -72.936 4.64579 -72.8347 34.6198 -36.5066 -2.23051 -66.7997 77.8686 ENERGY: 649200 2952.0723 12537.8205 6540.2267 258.3596 -120710.4320 1517.9176 0.0000 0.0000 31778.8796 -65125.1558 309.4580 -64906.5497 -64893.6542 311.6634 -108.5040 -73.0040 459724.0136 43.9403 44.8768 PRESSURE: 649250 202.941 -83.2215 159.696 -83.2215 -133.188 -68.2768 159.696 -68.2768 -180.868 GPRESSURE: 649250 284.139 -62.0652 140.087 -156.083 -110.923 -136.97 -12.4122 -62.3884 -181.117 PRESSAVG: 649250 -105.178 -15.3959 49.6627 -15.3959 7.34189 34.629 49.6627 34.629 -20.1432 GPRESSAVG: 649250 -102.473 -27.3445 36.4503 -9.43059 3.76635 17.6837 46.814 39.1768 -19.6345 ENERGY: 649250 2893.6025 12366.0925 6460.3204 264.6040 -120613.1255 1394.0839 0.0000 0.0000 32074.6949 -65159.7274 312.3386 -64939.0676 -64931.4879 311.1107 -37.0385 -2.6335 459790.5870 -39.3264 -39.4470 PRESSURE: 649300 -170.66 9.87532 -45.7299 9.87532 -67.3917 133.942 -45.7299 133.942 -650.09 GPRESSURE: 649300 -197.9 -12.6553 9.19895 25.0546 -142.303 180.135 -5.51117 57.0363 -452.034 PRESSAVG: 649300 14.2002 34.6427 67.9405 34.6427 10.902 -48.5014 67.9405 -48.5014 9.28009 GPRESSAVG: 649300 10.5133 35.8855 81.0338 34.6053 11.7416 -40.9031 63.4298 -44.4321 15.5848 ENERGY: 649300 2857.5031 12408.4753 6477.8912 267.6693 -120475.0380 1226.6463 0.0000 0.0000 31835.7261 -65401.1268 310.0115 -65184.0370 -65163.2629 310.3007 -296.0471 -264.0790 460110.6030 11.4608 12.6132 PRESSURE: 649350 -49.4343 126.032 -10.5195 126.032 283.368 -215.729 -10.5195 -215.729 -10.9059 GPRESSURE: 649350 88.7164 238.473 -53.9083 32.2257 227.586 -105.985 -72.8498 -103.079 37.9423 PRESSAVG: 649350 15.275 41.5552 12.3669 41.5552 -52.1561 -13.4661 12.3669 -13.4661 -19.0953 GPRESSAVG: 649350 9.87893 39.0177 12.8913 39.8783 -49.1325 -16.6069 32.3729 -16.1853 -17.4346 ENERGY: 649350 2837.9059 12380.3332 6477.2280 274.3611 -120788.5884 1467.9396 0.0000 0.0000 32032.5716 -65318.2490 311.9284 -65098.3657 -65089.9653 311.2795 74.3425 118.0814 458590.0405 -18.6588 -18.8961 PRESSURE: 649400 -268.156 -25.5309 16.3361 -25.5309 21.3403 212.994 16.3361 212.994 -314.339 GPRESSURE: 649400 -213.172 -54.4722 -66.4874 66.0972 -3.10719 132.417 -30.8152 246.799 -278.842 PRESSAVG: 649400 -39.3655 89.0947 39.6477 89.0947 34.8193 -69.4646 39.6477 -69.4646 40.6251 GPRESSAVG: 649400 -33.9636 95.2913 45.082 81.4668 27.7633 -74.0559 29.1687 -65.524 33.8544 ENERGY: 649400 2847.6161 12517.2692 6489.8676 245.4473 -120443.0161 1234.3491 0.0000 0.0000 31878.5895 -65229.8774 310.4289 -65010.9267 -65001.0662 310.7868 -187.0516 -165.0403 460703.7631 12.0263 9.2180 PRESSURE: 649450 189.502 -20.8963 62.1373 -20.8963 380.281 165.412 62.1373 165.412 -214.429 GPRESSURE: 649450 109.732 117.481 -50.4168 -118.933 289.914 218.618 -15.9437 146.83 -49.8613 PRESSAVG: 649450 -8.40843 -71.1796 -74.0906 -71.1796 34.8514 5.62001 -74.0906 5.62001 37.6883 GPRESSAVG: 649450 -14.8546 -63.2605 -76.6832 -65.3922 32.7287 2.09959 -77.0126 6.77596 44.2514 ENERGY: 649450 2865.1228 12452.6579 6544.2728 278.3238 -120522.0118 1208.0261 0.0000 0.0000 31918.6304 -65254.9780 310.8188 -65031.7599 -65038.3412 309.2570 118.4512 116.5950 460099.0816 21.3771 20.7085 PRESSURE: 649500 39.2035 419.033 -85.0808 419.033 -181.162 11.8123 -85.0808 11.8123 157.36 GPRESSURE: 649500 59.987 357.137 -39.4485 305.71 -195.537 17.878 -2.50489 5.35245 218.581 PRESSAVG: 649500 -20.1087 62.8658 38.3609 62.8658 -75.8698 -15.7297 38.3609 -15.7297 -112.338 GPRESSAVG: 649500 -23.0877 56.9027 30.6947 69.1377 -79.3487 1.69393 29.374 -18.668 -103.748 TIMING: 649500 CPU: 4167.47, 0.0284085/step Wall: 4167.47, 0.0284085/step, 0.808854 hours remaining, 81585 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: 649500 2891.8389 12405.0158 6579.4255 254.7935 -120625.9008 1248.8070 0.0000 0.0000 31857.3028 -65388.7174 310.2216 -65163.9029 -65177.4814 309.5771 5.1337 27.6773 459113.2784 -69.4390 -68.7281 PRESSURE: 649550 -62.4769 332.646 246.849 332.646 -262.686 162.85 246.849 162.85 437.484 GPRESSURE: 649550 37.3826 236.977 313.266 301.171 -221.551 76.8554 184.328 98.0246 411.348 PRESSAVG: 649550 32.2283 44.7096 76.2648 44.7096 24.5451 -13.4194 76.2648 -13.4194 76.2686 GPRESSAVG: 649550 35.2557 47.0021 90.9405 37.0049 25.4761 -28.1504 80.2022 -9.90417 69.4289 ENERGY: 649550 2847.1826 12438.8351 6535.5535 267.5967 -120785.9904 1376.5475 0.0000 0.0000 31945.2056 -65375.0695 311.0776 -65155.0893 -65150.1468 310.0798 37.4401 75.7265 457909.0315 44.3474 43.3869 PRESSURE: 649600 -128.511 40.2412 -240.527 40.2412 -368.383 -57.127 -240.527 -57.127 -476.435 GPRESSURE: 649600 -40.5941 85.2273 -308.565 -71.6378 -379.656 -100.747 -216.393 -65.956 -480.881 PRESSAVG: 649600 -110.798 -155.654 -18.9574 -155.654 101.142 40.3576 -18.9574 40.3576 -57.8649 GPRESSAVG: 649600 -110.402 -154.708 -21.4353 -154.298 93.912 51.7048 -25.7955 31.5767 -51.5082 ENERGY: 649600 2934.8698 12376.0219 6604.9113 271.0677 -120407.6425 977.9465 0.0000 0.0000 31750.4912 -65492.3341 309.1815 -65266.3316 -65284.7079 310.0023 -324.4432 -300.3772 459638.2899 -22.5072 -22.6660 PRESSURE: 649650 130.187 -209.831 -219.016 -209.831 -149.616 -46.3165 -219.016 -46.3165 -327.615 GPRESSURE: 649650 186.544 -126.179 -162.785 -217.018 -135.622 -52.1194 -126.093 -81.6949 -350.019 PRESSAVG: 649650 -86.6045 -78.5924 -56.467 -78.5924 -86.8759 86.174 -56.467 86.174 54.7524 GPRESSAVG: 649650 -85.4963 -78.947 -59.2882 -73.4022 -75.3855 78.2778 -51.2862 95.3383 45.4025 ENERGY: 649650 2843.9741 12560.8623 6531.1985 256.5305 -120910.9766 1468.8448 0.0000 0.0000 31614.6003 -65634.9659 307.8582 -65414.3159 -65410.7110 308.9735 -115.6810 -99.6989 458434.9817 -39.5760 -38.4931 PRESSURE: 649700 -494.582 -344.954 196.585 -344.954 -140.566 -110.413 196.585 -110.413 45.3491 GPRESSURE: 649700 -437.389 -330.62 247.357 -326.742 -130.043 -21.4165 87.9597 -117.19 86.4498 PRESSAVG: 649700 28.5302 -237.281 8.81353 -237.281 -31.8968 56.9593 8.81353 56.9593 -9.14659 GPRESSAVG: 649700 34.9682 -234.577 10.634 -235.854 -32.908 59.4093 14.8928 45.8597 -11.1452 ENERGY: 649700 2934.9974 12350.4148 6542.0996 265.9848 -120785.0699 1273.1432 0.0000 0.0000 31796.6400 -65621.7901 309.6309 -65403.1684 -65394.6030 309.2644 -196.5997 -160.3273 458281.0617 -4.1711 -3.0283 PRESSURE: 649750 -123.39 -191.822 -135.855 -191.822 233.412 -100.092 -135.855 -100.092 -110.83 GPRESSURE: 649750 -109.452 -52.4267 -220.553 -215.584 179.973 -106.597 -308.131 77.961 22.6605 PRESSAVG: 649750 19.1155 -84.028 -37.4555 -84.028 74.1616 7.91439 -37.4555 7.91439 61.6371 GPRESSAVG: 649750 18.4204 -91.3791 -38.6873 -78.2036 74.7008 9.38324 -38.6782 14.1647 63.0683 ENERGY: 649750 2876.7221 12477.7018 6546.4046 264.4640 -121017.3105 1353.4514 0.0000 0.0000 31659.2385 -65839.3282 308.2929 -65619.0434 -65617.2106 309.1093 -0.2693 31.0605 458525.3223 51.6381 52.0632 PRESSURE: 649800 -424.613 8.29639 230.676 8.29639 -100.157 183.044 230.676 183.044 0.341952 GPRESSURE: 649800 -339.188 49.3449 145.576 -71.7215 -151.566 270.597 263.021 157.546 -0.220213 PRESSAVG: 649800 10.132 -38.6323 13.0339 -38.6323 -32.5431 68.9805 13.0339 68.9805 -53.3512 GPRESSAVG: 649800 11.9866 -34.4511 10.357 -44.2039 -33.8819 53.5207 3.82001 69.7591 -47.5403 ENERGY: 649800 2875.0948 12398.0143 6543.8534 273.8226 -120642.1430 1223.3240 0.0000 0.0000 31463.7558 -65864.2779 306.3893 -65641.7089 -65647.9859 308.1561 -174.8094 -163.6580 459580.1303 -25.2541 -23.1452 PRESSURE: 649850 596.546 -90.1025 32.1134 -90.1025 -223.17 -93.9871 32.1134 -93.9871 31.2697 GPRESSURE: 649850 568.718 -49.0775 144.308 -58.9879 -192.417 -194.025 40.5913 -208.754 143.612 PRESSAVG: 649850 -36.9328 -69.918 43.627 -69.918 -44.5822 -74.0925 43.627 -74.0925 36.7041 GPRESSAVG: 649850 -35.7437 -70.1304 44.9189 -76.7299 -41.7246 -66.3722 44.95 -72.3792 38.3117 ENERGY: 649850 2881.8162 12442.1176 6446.1463 258.5808 -121212.3978 1474.8085 0.0000 0.0000 31787.1723 -65921.7563 309.5387 -65703.1992 -65692.4048 308.3402 134.8820 173.3045 458050.0833 -14.9370 -13.0522 PRESSURE: 649900 149.288 16.907 -66.9916 16.907 -195.833 60.9992 -66.9916 60.9992 -274.381 GPRESSURE: 649900 136.998 66.0881 -45.0609 23.3879 -146.358 51.3404 -176.164 45.0916 -312.042 PRESSAVG: 649900 99.9552 -77.1625 -39.501 -77.1625 -29.9303 -30.3375 -39.501 -30.3375 30.6202 GPRESSAVG: 649900 95.3838 -83.148 -41.1301 -74.6639 -29.6777 -40.0974 -43.1498 -36.4368 33.2838 ENERGY: 649900 2890.2525 12455.7218 6473.8313 252.0572 -120973.2594 1271.7449 0.0000 0.0000 31644.6122 -65985.0395 308.1505 -65763.5481 -65765.9845 307.7939 -106.9751 -107.1341 459246.0660 33.5484 32.9966 PRESSURE: 649950 -196.684 -98.6792 -137.177 -98.6792 0.854953 3.08133 -137.177 3.08133 -306.834 GPRESSURE: 649950 -104.462 -25.882 -215.478 -162.621 -93.7581 3.94794 -121.804 38.413 -193.975 PRESSAVG: 649950 69.3215 5.60132 -5.93335 5.60132 14.5573 70.7288 -5.93335 70.7288 -105.577 GPRESSAVG: 649950 73.0525 19.261 -10.8094 0.30697 17.9103 68.5979 -10.0355 78.9581 -107.376 ENERGY: 649950 2881.3895 12425.0789 6502.3513 273.1316 -121223.2912 1500.9729 0.0000 0.0000 31605.8775 -66034.4895 307.7733 -65812.0684 -65814.8211 308.6005 -167.5544 -130.7316 458471.5067 -7.2329 -5.4712 WRITING COORDINATES TO DCD FILE AT STEP 650000 WRITING COORDINATES TO RESTART FILE AT STEP 650000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 650000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 650000 397.869 -232.633 260.667 -232.633 452.169 113.215 260.667 113.215 322.984 GPRESSURE: 650000 490.834 -131.903 273.874 -93.5113 391.643 66.7228 103.21 50.6978 441.766 PRESSAVG: 650000 -97.3573 -178.112 -11.0643 -178.112 -27.9347 -92.2037 -11.0643 -92.2037 46.4342 GPRESSAVG: 650000 -108.481 -183.542 2.6466 -169.467 -31.0415 -90.97 -13.422 -98.7436 53.2486 TIMING: 650000 CPU: 4181.76, 0.0285908/step Wall: 4181.76, 0.0285908/step, 0.810072 hours remaining, 81714 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: 650000 2814.2228 12215.8068 6531.0433 262.6761 -121073.2361 1470.3988 0.0000 0.0000 31620.4896 -66158.5987 307.9156 -65936.0534 -65939.0859 308.1918 391.0073 441.4141 459512.7273 -26.2859 -28.7580 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 650000 PRESSURE: 650050 -220.156 121.679 -278.781 121.679 37.7575 323.402 -278.781 323.402 4.48521 GPRESSURE: 650050 -166.528 170.05 -155.573 196.8 107.907 313.399 -128.44 321.04 -60.9487 PRESSAVG: 650050 -89.1153 -20.3729 -50.8776 -20.3729 -20.3773 -11.1286 -50.8776 -11.1286 -29.2637 GPRESSAVG: 650050 -77.0889 -19.8696 -55.5553 -4.84956 -23.0026 -8.93053 -40.9694 -9.5382 -37.1101 ENERGY: 650050 2918.4948 12351.3651 6518.6044 252.6410 -121163.3335 1337.6876 0.0000 0.0000 31582.1094 -66202.4310 307.5419 -65982.2593 -65980.2642 307.5472 -59.3043 -39.8564 460045.2896 -46.2521 -45.7339 PRESSURE: 650100 -780.637 -54.9187 -169.5 -54.9187 258.273 69.8124 -169.5 69.8124 -510.241 GPRESSURE: 650100 -660.439 4.32885 -367.517 -12.7387 139.689 271.546 -292.919 12.1457 -411.831 PRESSAVG: 650100 52.8806 -8.0442 -97.3032 -8.0442 59.1504 61.7922 -97.3032 61.7922 8.04898 GPRESSAVG: 650100 43.7727 -8.65206 -98.7908 -23.6831 67.4672 65.7616 -105.831 74.1692 11.1467 ENERGY: 650100 2894.0450 12377.3654 6542.3795 250.6367 -121010.3357 1294.4219 0.0000 0.0000 31499.9734 -66151.5138 306.7420 -65931.4364 -65932.5386 307.3146 -344.2017 -310.8604 460326.3315 40.0267 40.7955 PRESSURE: 650150 234.87 -26.8045 -278.328 -26.8045 -226.286 34.5113 -278.328 34.5113 318.706 GPRESSURE: 650150 67.6265 -85.1321 -277.411 48.63 -149.674 212.312 -287.184 -142.62 471.341 PRESSAVG: 650150 -96.4858 -27.5341 -84.9227 -27.5341 4.34497 -124.181 -84.9227 -124.181 0.280527 GPRESSAVG: 650150 -96.3883 -42.0879 -87.1213 -0.109315 1.30198 -123.973 -73.2546 -125.911 1.96703 ENERGY: 650150 2846.4880 12361.4817 6524.1474 250.2818 -121002.4233 1350.5125 0.0000 0.0000 31535.4498 -66134.0621 307.0875 -65914.4772 -65914.9203 306.7028 109.0967 129.7646 458792.3754 -30.6201 -31.0398 PRESSURE: 650200 122.379 -149.895 -178.532 -149.895 -55.4675 -4.98264 -178.532 -4.98264 87.5323 GPRESSURE: 650200 100.988 -194.383 -115.212 -192.381 66.3229 48.8561 -148.686 -43.1565 63.3978 PRESSAVG: 650200 13.2919 -139.728 -49.7807 -139.728 105.882 -54.912 -49.7807 -54.912 36.8256 GPRESSAVG: 650200 10.463 -119.286 -53.4281 -152.161 112.078 -67.9125 -50.1752 -57.6416 36.8212 ENERGY: 650200 2892.6392 12483.7101 6555.2249 278.5846 -121062.5645 1288.3692 0.0000 0.0000 31679.1602 -65884.8762 308.4869 -65662.6026 -65675.6359 307.4691 51.4812 76.9030 458699.2089 51.9999 53.1207 PRESSURE: 650250 -179.562 -138.531 63.579 -138.531 252.598 -346.132 63.579 -346.132 -16.046 GPRESSURE: 650250 -60.6228 -219.969 232.23 -207.973 246.608 -195.391 -91.6167 -381.807 -78.1666 PRESSAVG: 650250 -22.5318 -74.9677 -29.5589 -74.9677 -12.3666 18.0965 -29.5589 18.0965 64.1907 GPRESSAVG: 650250 -12.0134 -79.3331 -22.6139 -77.8328 -16.241 26.6883 -43.9128 17.3898 56.4169 ENERGY: 650250 2895.6565 12466.4718 6452.8018 259.2139 -121360.2420 1509.2545 0.0000 0.0000 31858.9607 -65917.8826 310.2378 -65696.1208 -65702.1034 308.9481 18.9966 35.9394 459061.3623 9.7641 9.3875 PRESSURE: 650300 -394.326 216.918 -201.562 216.918 -91.2698 171.487 -201.562 171.487 -689.914 GPRESSURE: 650300 -404.791 206.307 -199.78 204.801 -1.35391 157.215 -207.66 168.061 -697.773 PRESSAVG: 650300 -14.9874 -9.20311 59.1497 -9.20311 30.8273 -61.3833 59.1497 -61.3833 -34.4301 GPRESSAVG: 650300 -19.4211 -15.0906 57.7523 -3.86499 35.4 -59.5045 62.7433 -67.3413 -33.334 ENERGY: 650300 2907.5240 12324.3155 6522.1660 242.5924 -120746.9079 1197.1429 0.0000 0.0000 31725.7255 -65827.4417 308.9404 -65604.2897 -65615.4256 309.6010 -391.8367 -367.9727 459332.5471 -6.1968 -5.7850 PRESSURE: 650350 120.41 16.1708 -173.685 16.1708 -20.0593 116.89 -173.685 116.89 11.252 GPRESSURE: 650350 157.161 88.1677 -22.7664 -204.932 53.4978 -68.5378 -160.347 87.1415 -21.5551 PRESSAVG: 650350 46.4288 -17.6556 -94.7476 -17.6556 4.08533 85.2457 -94.7476 85.2457 12.3046 GPRESSAVG: 650350 42.6468 1.60179 -99.866 -25.5606 5.70781 77.2822 -89.3241 82.0331 17.8198 ENERGY: 650350 2796.4283 12408.2228 6538.6483 255.8820 -121162.5413 1510.4747 0.0000 0.0000 31806.9232 -65845.9622 309.7311 -65626.0175 -65624.6592 309.4390 37.2008 63.0345 458553.5926 20.9396 22.0581 LDB: TIME 4199.5 LOAD: AVG 2.57683 MAX 2.69194 PROXIES: TOTAL 426 MAXPE 7 MAXPATCH 8 None 0.656879 LDB: TIME 4199.5 LOAD: AVG 2.57683 MAX 2.62763 PROXIES: TOTAL 446 MAXPE 9 MAXPATCH 9 Refine 0.656879 PRESSURE: 650400 43.7499 -143.567 -143.49 -143.567 21.2923 -32.5167 -143.49 -32.5167 -31.8492 GPRESSURE: 650400 67.1619 -55.1355 -91.7628 -215.123 88.0553 -2.87948 -110.192 156.689 -62.2511 PRESSAVG: 650400 70.0525 -9.12664 -95.7955 -9.12664 -45.8936 17.1698 -95.7955 17.1698 10.87 GPRESSAVG: 650400 65.7029 -21.8799 -88.6525 -8.30502 -50.0338 21.8093 -95.0215 25.2391 14.9946 ENERGY: 650400 2856.6453 12423.5896 6524.2216 255.2171 -120967.2165 1301.3884 0.0000 0.0000 31728.7081 -65877.4465 308.9694 -65653.3615 -65667.8364 309.0787 11.0644 30.9887 459008.6454 11.6763 10.2212 PRESSURE: 650450 55.7218 -190.262 235.161 -190.262 -69.2186 571.468 235.161 571.468 -552.74 GPRESSURE: 650450 73.7552 -295.342 232.074 -12.4623 -18.2357 444.985 188.22 498.427 -477.978 PRESSAVG: 650450 -17.5723 -18.2023 -101.383 -18.2023 -7.4154 123.374 -101.383 123.374 -11.7001 GPRESSAVG: 650450 -13.385 -20.4034 -112.598 -6.84381 -7.96379 113.526 -104.52 123.367 -14.1013 ENERGY: 650450 2908.2059 12351.8277 6515.8569 258.5307 -120838.4394 1051.9711 0.0000 0.0000 31796.2481 -65955.7989 309.6271 -65736.0272 -65733.7264 308.0321 -188.7456 -140.8196 459717.5063 -12.2293 -11.8167 PRESSURE: 650500 338.635 -58.2823 -10.4389 -58.2823 256.683 264.219 -10.4389 264.219 -213.265 GPRESSURE: 650500 365.954 -215.695 94.9145 -151.224 292.034 219.285 -12.6349 220.155 -183.582 PRESSAVG: 650500 69.9905 73.3895 46.9834 73.3895 51.8534 16.2644 46.9834 16.2644 51.4395 GPRESSAVG: 650500 72.8307 79.9163 52.2559 65.4045 56.7003 19.8757 46.4555 8.61255 45.1931 TIMING: 650500 CPU: 4196.13, 0.0287389/step Wall: 4196.13, 0.0287389/step, 0.810278 hours remaining, 81528 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: 650500 2938.9182 12496.1060 6561.2609 266.6853 -121269.2758 1622.4112 0.0000 0.0000 31537.0708 -65846.8234 307.1033 -65622.7960 -65633.5239 308.7853 127.3510 158.1354 459225.2019 57.7611 58.2414 PRESSURE: 650550 332.755 -131.492 -81.4459 -131.492 -424.107 185.61 -81.4459 185.61 -110.209 GPRESSURE: 650550 356.26 -140.707 108.665 -79.229 -381.82 176.112 -30.0713 306.78 -117.525 PRESSAVG: 650550 -38.4262 23.4529 -21.4895 23.4529 -55.576 -3.2847 -21.4895 -3.2847 -19.9446 GPRESSAVG: 650550 -38.5692 26.403 -16.5989 38.3481 -52.0993 -3.75702 -13.715 -4.98705 -22.0038 ENERGY: 650550 2857.4611 12531.8347 6522.9520 271.6998 -120949.4558 1445.1265 0.0000 0.0000 31542.2123 -65778.1695 307.1533 -65556.1827 -65560.1917 308.4799 -67.1869 -47.6950 460266.2294 -37.9823 -37.5574 PRESSURE: 650600 118.312 98.9902 -46.622 98.9902 392.724 -8.09255 -46.622 -8.09255 68.5216 GPRESSURE: 650600 100.139 246.968 -116.616 -20.1712 492.404 67.0911 -210.424 -0.917181 51.4497 PRESSAVG: 650600 3.98321 -98.151 -100.223 -98.151 62.3258 36.1184 -100.223 36.1184 26.2623 GPRESSAVG: 650600 5.29597 -93.4901 -107.516 -102.96 55.3365 37.5925 -102.459 32.6745 24.5286 ENERGY: 650600 2920.2954 12462.2696 6491.2002 263.1586 -121384.5124 1747.1861 0.0000 0.0000 31937.5660 -65562.8365 311.0032 -65335.4647 -65360.5439 309.6172 193.1860 214.6643 458564.2095 30.8571 28.3870 PRESSURE: 650650 -259.34 -40.9925 14.4657 -40.9925 86.616 -21.7882 14.4657 -21.7882 -99.4592 GPRESSURE: 650650 -274.651 -143.538 46.2706 -67.6001 46.1517 -3.25763 22.8871 26.6125 -25.3358 PRESSAVG: 650650 65.6052 21.1113 -55.7741 21.1113 -59.9551 69.5403 -55.7741 69.5403 37.0939 GPRESSAVG: 650650 62.0614 8.70192 -51.3344 21.0586 -52.9336 66.2084 -64.4252 75.9867 37.7568 ENERGY: 650650 2886.0860 12406.5920 6498.7209 271.4416 -121192.5403 1576.7826 0.0000 0.0000 31932.8754 -65620.0418 310.9576 -65399.5253 -65391.3023 310.5683 -90.7277 -84.6118 459646.8261 14.2480 15.6282 PRESSURE: 650700 255.924 -33.4234 -272.98 -33.4234 147.67 -89.044 -272.98 -89.044 823.17 GPRESSURE: 650700 290.572 -36.1372 -256.84 102.234 130.157 -96.1677 -181.853 33.6782 827.347 PRESSAVG: 650700 36.5952 -126.335 0.750861 -126.335 0.478247 -7.53905 0.750861 -7.53905 -12.6575 GPRESSAVG: 650700 31.8499 -127.359 -3.11732 -119.524 -9.14631 -12.8528 7.23354 -23.8322 -2.96682 ENERGY: 650700 2805.6859 12508.3644 6573.9899 262.6873 -121441.0864 1739.1984 0.0000 0.0000 31886.8482 -65664.3124 310.5094 -65441.3995 -65444.3664 309.8801 408.9213 416.0253 458868.9760 8.1386 6.5789 PRESSURE: 650750 499.702 173.957 -169.7 173.957 238.92 93.8392 -169.7 93.8392 42.2741 GPRESSURE: 650750 536.227 247.053 -67.9304 -49.3728 266.085 148.909 -191.396 214.989 58.3495 PRESSAVG: 650750 -7.59432 2.24722 -170.643 2.24722 -14.4602 33.8606 -170.643 33.8606 31.5309 GPRESSAVG: 650750 1.13664 15.1387 -165.374 -3.82909 -9.47461 42.9302 -179.684 36.1549 21.3748 ENERGY: 650750 2838.6423 12406.4556 6580.4782 276.3188 -121368.4529 1807.9271 0.0000 0.0000 31792.7084 -65665.9225 309.5926 -65444.8104 -65441.2802 309.9222 260.2986 286.8872 458844.7266 3.1588 4.3456 PRESSURE: 650800 247.947 233.031 117.28 233.031 -20.6204 -69.6127 117.28 -69.6127 -521.761 GPRESSURE: 650800 158.139 98.8667 158.352 200.326 29.2938 -100.742 54.559 -195.838 -437.343 PRESSAVG: 650800 10.3155 -50.1962 -187.592 -50.1962 92.4935 -59.9132 -187.592 -59.9132 -82.2643 GPRESSAVG: 650800 17.7909 -62.8847 -199.337 -45.2353 95.3805 -63.035 -184.539 -68.5289 -89.8279 ENERGY: 650800 2838.1834 12511.5654 6617.2156 264.6914 -121022.1323 1381.3253 0.0000 0.0000 31692.3660 -65716.7852 308.6155 -65493.8688 -65498.1645 309.0774 -98.1446 -83.3036 460010.1932 6.8483 7.7812 PRESSURE: 650850 -12.5024 107.478 29.4363 107.478 -234.173 -487.01 29.4363 -487.01 330.697 GPRESSURE: 650850 39.4049 178.961 74.1406 191.568 -217.537 -363.367 -92.1944 -327.379 340.69 PRESSAVG: 650850 -5.08556 91.6889 -16.7834 91.6889 33.8069 23.3742 -16.7834 23.3742 112.641 GPRESSAVG: 650850 -16.1693 91.4393 -11.455 91.451 32.5101 32.8824 -27.3092 21.0653 123.994 ENERGY: 650850 2871.0626 12500.7319 6597.2000 255.8387 -121066.6661 1402.4493 0.0000 0.0000 31766.4094 -65672.9743 309.3365 -65453.5786 -65445.5337 309.3966 28.0072 54.1859 459889.7572 47.1206 46.7782 PRESSURE: 650900 -82.2728 -51.0727 -5.88986 -51.0727 106.91 -302.483 -5.88986 -302.483 -47.3345 GPRESSURE: 650900 54.6139 -121.311 -100.81 -21.1183 73.3713 -276.404 96.2305 -239.834 -26.3551 PRESSAVG: 650900 4.18364 -57.3286 -11.1833 -57.3286 -59.8784 -197.668 -11.1833 -197.668 -31.0613 GPRESSAVG: 650900 6.99079 -50.5661 -17.0334 -62.1292 -56.6556 -191.236 -0.519953 -188.107 -41.1909 ENERGY: 650900 2917.5712 12303.9160 6554.3093 257.0612 -121049.4519 1598.9153 0.0000 0.0000 31682.3703 -65735.3087 308.5182 -65515.3095 -65508.1518 309.5655 -7.5658 33.8767 459873.7490 -28.9187 -30.2852 PRESSURE: 650950 35.4949 82.3084 -360.981 82.3084 184.235 121.688 -360.981 121.688 63.84 GPRESSURE: 650950 -20.2846 180.307 -396.666 38.4729 205.038 60.3641 -290.347 69.8181 145.506 PRESSAVG: 650950 -42.0085 85.6501 -37.669 85.6501 31.447 52.0256 -37.669 52.0256 -81.1325 GPRESSAVG: 650950 -43.7973 86.1841 -36.3691 76.3404 34.3399 46.3205 -42.3957 50.0607 -76.3009 ENERGY: 650950 2893.3705 12561.3561 6539.6073 256.5183 -121249.9375 1549.9985 0.0000 0.0000 31698.2820 -65750.8049 308.6731 -65527.2284 -65533.0001 309.8791 94.5232 110.0865 458720.0559 -30.5647 -28.5861 WRITING COORDINATES TO DCD FILE AT STEP 651000 WRITING COORDINATES TO RESTART FILE AT STEP 651000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 651000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 651000 -39.0519 -231.905 -21.8066 -231.905 -156.6 4.90392 -21.8066 4.90392 -33.4307 GPRESSURE: 651000 47.371 -273.195 -66.4711 -38.8097 -254.524 62.8609 37.2843 62.5388 7.21476 PRESSAVG: 651000 -56.1341 -38.8365 -112.16 -38.8365 44.1532 -39.4855 -112.16 -39.4855 -18.8528 GPRESSAVG: 651000 -51.5075 -49.4314 -107.461 -31.0132 35.8912 -46.7431 -104.291 -31.4831 -18.7808 TIMING: 651000 CPU: 4210.2, 0.028144/step Wall: 4210.2, 0.028144/step, 0.789596 hours remaining, 81655 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: 651000 2865.7558 12589.4375 6535.3342 268.5478 -120945.2313 1262.6200 0.0000 0.0000 31623.3336 -65800.2024 307.9433 -65581.0248 -65569.2761 309.5242 -76.3608 -66.6460 459868.7733 -10.2779 -11.4657 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 651000 PRESSURE: 651050 245.052 -102.875 -284.706 -102.875 -409.166 -161.067 -284.706 -161.067 -554.876 GPRESSURE: 651050 183.364 -109.874 -382.609 -61.954 -306.404 -131.311 -343.427 -151.792 -546.552 PRESSAVG: 651050 -84.9769 101.787 -43.12 101.787 19.2339 -16.7615 -43.12 -16.7615 7.37965 GPRESSAVG: 651050 -91.2385 125.598 -50.7987 84.3524 21.5477 -1.24131 -48.8581 -20.7461 5.80831 ENERGY: 651050 2898.0927 12348.7101 6498.1447 266.8681 -121075.0552 1609.4507 0.0000 0.0000 31643.1975 -65810.5912 308.1367 -65589.2417 -65585.1938 309.2078 -239.6635 -223.1972 459377.7058 -19.4544 -21.2942 PRESSURE: 651100 -252.147 50.3986 -200.197 50.3986 167.917 114.829 -200.197 114.829 -297.329 GPRESSURE: 651100 -257.657 10.1204 -103.29 52.105 117.159 112.346 -191.536 -13.5124 -185.046 PRESSAVG: 651100 -11.6528 -20.9315 -102.495 -20.9315 -68.9467 41.5192 -102.495 41.5192 -28.8751 GPRESSAVG: 651100 -9.4603 -33.4524 -104.579 -5.01702 -71.9573 30.3381 -97.9712 39.2543 -26.8394 ENERGY: 651100 2857.4810 12518.5952 6593.9442 268.7584 -121255.5656 1549.2079 0.0000 0.0000 31588.2192 -65879.3598 307.6014 -65651.6517 -65673.9767 309.6548 -127.1860 -108.5146 458972.5149 -36.4915 -36.0857 PRESSURE: 651150 163.45 67.8346 -170.182 67.8346 17.3207 112.666 -170.182 112.666 249.838 GPRESSURE: 651150 176.011 99.4792 -217.845 33.1282 -21.8685 47.3663 -54.7973 204.504 362.601 PRESSAVG: 651150 -41.7919 -30.1963 -84.2811 -30.1963 66.2645 154.297 -84.2811 154.297 109.054 GPRESSAVG: 651150 -35.0389 -39.4088 -84.183 -24.6841 61.3179 155.929 -77.2918 151.31 111.594 ENERGY: 651150 2877.5491 12318.9430 6554.5532 280.3353 -121440.6602 1519.4202 0.0000 0.0000 31926.0979 -65963.7615 310.8916 -65743.5447 -65739.8816 309.5275 143.5362 172.2481 457836.6499 44.5089 45.9577 PRESSURE: 651200 86.8758 130.297 134.5 130.297 -339.469 54.4535 134.5 54.4535 -198.997 GPRESSURE: 651200 119.942 177.652 138.049 195.97 -202.195 -67.7365 265.218 21.534 -246.567 PRESSAVG: 651200 9.63348 -14.4601 -36.2698 -14.4601 26.4597 -101.176 -36.2698 -101.176 124.052 GPRESSAVG: 651200 12.2737 -14.3654 -31.9904 -10.1691 26.4164 -109.513 -44.0712 -95.8216 122.154 ENERGY: 651200 2868.5058 12462.6842 6524.4771 302.8321 -121254.6449 1466.1851 0.0000 0.0000 31726.4892 -65903.4714 308.9478 -65680.4216 -65687.7980 309.4631 -150.5300 -109.6063 458224.6612 53.3816 53.6146 PRESSURE: 651250 73.2949 156.18 -155.738 156.18 207.446 -94.2737 -155.738 -94.2737 304.197 GPRESSURE: 651250 142.613 107.19 -127.722 76.4399 263.248 -257.817 -137.64 -197.336 245.779 PRESSAVG: 651250 102.557 63.7567 -32.8367 63.7567 5.27689 -39.1961 -32.8367 -39.1961 -76.7427 GPRESSAVG: 651250 100.372 62.1346 -33.2987 66.1581 13.4377 -33.4145 -34.9348 -44.4793 -74.9052 ENERGY: 651250 2921.1642 12420.8527 6541.9620 259.3553 -121451.5294 1756.4777 0.0000 0.0000 31623.7931 -65927.9244 307.9478 -65705.0035 -65710.1539 308.8486 194.9794 217.2132 458376.8194 10.3636 12.9681 PRESSURE: 651300 -282.769 195.962 361.998 195.962 -48.8756 470.275 361.998 470.275 -325.692 GPRESSURE: 651300 -326.73 211.641 410.387 108.399 53.1514 537.141 187.11 502.732 -316.839 PRESSAVG: 651300 71.948 51.7997 143.821 51.7997 41.321 -101.489 143.821 -101.489 -46.9329 GPRESSAVG: 651300 70.803 41.8795 142.537 44.3517 45.2434 -105.125 133.836 -97.5078 -42.3383 ENERGY: 651300 2905.4066 12346.9453 6545.2539 261.5963 -121071.3998 1472.5068 0.0000 0.0000 31565.2265 -65974.4644 307.3775 -65754.5018 -65750.1016 309.0287 -219.1121 -196.8058 458767.9691 22.1121 24.5694 PRESSURE: 651350 290.742 -225.546 -283.933 -225.546 -203.257 10.018 -283.933 10.018 -36.2202 GPRESSURE: 651350 416.133 -72.7621 -255.907 -237.404 -308.409 51.3339 -188.132 11.6282 39.0365 PRESSAVG: 651350 20.9118 45.3556 22.7339 45.3556 -8.6207 -32.1797 22.7339 -32.1797 15.1273 GPRESSAVG: 651350 15.7342 60.3866 13.5808 38.1745 -7.45242 -25.0276 34.9335 -36.5129 17.1407 ENERGY: 651350 2868.3859 12307.2587 6459.7153 249.1122 -120940.9830 1465.9558 0.0000 0.0000 31641.9492 -65948.6059 308.1246 -65734.5687 -65709.5208 308.7344 17.0883 48.9201 459579.9391 9.1395 8.4742 PRESSURE: 651400 -105.227 139.773 96.1859 139.773 -418.794 48.098 96.1859 48.098 265.993 GPRESSURE: 651400 -95.9408 17.0756 13.7658 131.054 -287.277 -97.4947 96.2612 36.952 229.164 PRESSAVG: 651400 -67.0326 -21.7278 9.08971 -21.7278 -9.84333 6.64855 9.08971 6.64855 24.4354 GPRESSAVG: 651400 -69.5262 -28.4419 8.71469 -14.4344 -7.80449 -1.60618 7.2226 10.0686 21.4811 ENERGY: 651400 2844.5746 12399.5618 6502.3935 265.3052 -120820.5363 1317.4824 0.0000 0.0000 31572.2817 -65918.9370 307.4462 -65696.7953 -65701.6937 307.6745 -86.0093 -51.3513 459716.3559 -17.4802 -18.6165 PRESSURE: 651450 79.9025 46.6238 -36.5143 46.6238 -307.676 -160.664 -36.5143 -160.664 -83.9456 GPRESSURE: 651450 19.0327 142.552 -4.39146 91.9535 -202.607 61.8113 -33.0112 -32.7767 -38.4696 PRESSAVG: 651450 13.1887 23.7792 17.3097 23.7792 -47.5302 -9.60356 17.3097 -9.60356 -30.4906 GPRESSAVG: 651450 11.6033 33.5758 20.8058 12.4786 -46.3881 -6.98122 4.443 -13.1587 -30.959 ENERGY: 651450 2895.4360 12383.6840 6481.2104 235.2343 -121098.8465 1435.3394 0.0000 0.0000 31702.1703 -65965.7721 308.7110 -65743.1800 -65751.1316 308.2644 -103.9063 -74.0146 459572.7546 -21.6107 -21.9146 PRESSURE: 651500 265.981 259.533 0.320639 259.533 38.6708 -317.434 0.320639 -317.434 266.943 GPRESSURE: 651500 174.542 204.966 -42.8491 260.879 89.075 -296.78 -111.486 -125.979 372.564 PRESSAVG: 651500 -57.2634 32.4417 -73.9405 32.4417 -18.7566 63.2825 -73.9405 63.2825 16.9528 GPRESSAVG: 651500 -58.8702 29.9094 -85.9171 46.1538 -36.1933 62.9904 -67.2399 70.9787 22.4634 TIMING: 651500 CPU: 4224.24, 0.0280683/step Wall: 4224.24, 0.0280683/step, 0.783574 hours remaining, 81524 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: 651500 2899.0165 12422.9732 6534.7569 261.1395 -121233.6394 1507.6702 0.0000 0.0000 31687.6999 -65920.3831 308.5701 -65698.6697 -65700.8532 308.5726 190.5315 212.0604 459027.1641 -19.6891 -24.2000 PRESSURE: 651550 -693.247 -118.832 -51.3138 -118.832 -221.338 141.674 -51.3138 141.674 -373.236 GPRESSURE: 651550 -600.989 -112.145 -10.8538 -109.207 -130.465 134.066 -121.196 -51.5147 -398.022 PRESSAVG: 651550 27.2616 -8.86498 25.7433 -8.86498 -22.3705 -48.1456 25.7433 -48.1456 -52.0473 GPRESSAVG: 651550 25.1938 -13.0304 27.434 -10.0908 -13.1229 -47.0295 23.3984 -48.6285 -56.1399 ENERGY: 651550 2916.0992 12505.0671 6572.9660 246.5734 -120827.5499 1304.9526 0.0000 0.0000 31294.8435 -65987.0481 304.7445 -65762.7699 -65774.6457 308.6278 -429.2738 -376.4921 461013.2675 -15.7187 -14.6897 PRESSURE: 651600 620.156 -62.5671 -366.462 -62.5671 312.921 -433.045 -366.462 -433.045 328.156 GPRESSURE: 651600 722.773 -9.06923 -609.719 96.6859 179.319 -261.125 -156.932 -402.328 399.841 PRESSAVG: 651600 -97.3692 -122.04 -201.926 -122.04 -50.3072 -26.4124 -201.926 -26.4124 -12.5081 GPRESSAVG: 651600 -99.2455 -123.551 -200.912 -129.424 -48.008 -24.4801 -188.734 -30.9963 -14.9093 ENERGY: 651600 2767.4040 12343.0566 6535.4448 263.5265 -120749.6922 1298.0249 0.0000 0.0000 31728.1290 -65814.1064 308.9638 -65592.2321 -65594.5418 307.6191 420.4110 433.9780 460038.9310 -53.3948 -54.0542 PRESSURE: 651650 329.005 85.6564 180.022 85.6564 -349.613 -168.637 180.022 -168.637 -334.512 GPRESSURE: 651650 329.886 183.509 155.919 87.0153 -313.625 -177.261 188.913 16.0609 -293.186 PRESSAVG: 651650 80.4551 -101.83 48.1826 -101.83 -21.4155 -51.4613 48.1826 -51.4613 -1.96279 GPRESSAVG: 651650 83.9755 -99.0636 50.7074 -93.7811 -26.6901 -46.8141 45.9746 -45.8073 -2.39008 ENERGY: 651650 2878.7181 12401.4150 6560.6815 246.0650 -120936.2905 1351.1462 0.0000 0.0000 31586.4290 -65911.8356 307.5839 -65690.0691 -65692.1787 308.8268 -118.3732 -92.3082 459426.5844 19.0256 18.2985 PRESSURE: 651700 9.24026 238.409 70.2448 238.409 142.561 -153.093 70.2448 -153.093 -241.195 GPRESSURE: 651700 78.5335 325.42 382.748 166.291 255.271 -112.485 56.7979 -244.312 -301.084 PRESSAVG: 651700 -93.5365 55.0086 14.3043 55.0086 5.63849 -132.606 14.3043 -132.606 -2.39324 GPRESSAVG: 651700 -95.0868 40.2227 23.5936 65.3256 12.1752 -135.787 25.884 -131.074 0.993477 ENERGY: 651700 2880.1042 12479.0436 6585.7727 264.8022 -120941.8661 1342.7315 0.0000 0.0000 31614.2979 -65775.1141 307.8553 -65552.3190 -65559.9824 307.4528 -29.7981 10.9068 459756.7521 -30.0971 -27.3060 PRESSURE: 651750 246.976 251.344 -147.337 251.344 -100.13 -37.6735 -147.337 -37.6735 211.381 GPRESSURE: 651750 508.888 333.958 -265.098 219.141 -151.617 -175.888 -66.0521 56.6205 127.087 PRESSAVG: 651750 66.5288 0.258022 15.7044 0.258022 3.64698 -70.5857 15.7044 -70.5857 75.5979 GPRESSAVG: 651750 73.9834 17.4352 8.3496 -9.87835 7.87674 -74.999 11.89 -74.1143 66.0693 ENERGY: 651750 2845.2400 12306.6150 6548.7504 253.4576 -121077.6989 1424.4576 0.0000 0.0000 31792.6516 -65906.5266 309.5921 -65685.6847 -65682.8899 309.2621 119.4090 161.4524 460531.4535 48.5912 49.3098 PRESSURE: 651800 -397.858 -157.543 196.191 -157.543 47.9497 -125.482 196.191 -125.482 -248.892 GPRESSURE: 651800 -434.692 -113.424 36.7711 -263.072 15.2065 -134.785 85.0171 27.4004 -141.493 PRESSAVG: 651800 -47.5612 3.50339 -44.277 3.50339 49.3614 -109.792 -44.277 -109.792 -59.3678 GPRESSAVG: 651800 -45.2618 3.94415 -50.7854 0.341654 46.8597 -113.235 -34.7576 -99.341 -63.9897 ENERGY: 651800 2934.6658 12394.4397 6574.2128 260.8499 -121379.3231 1614.2534 0.0000 0.0000 31882.6249 -65718.2767 310.4682 -65492.2443 -65512.8013 309.3891 -199.6001 -186.9928 458074.5660 -19.1892 -20.7972 PRESSURE: 651850 24.5149 22.1944 101.038 22.1944 165.051 143.409 101.038 143.409 222.395 GPRESSURE: 651850 -19.3019 122.585 76.2469 21.9143 174.186 -12.0627 171.922 118.176 356.142 PRESSAVG: 651850 106.131 43.9949 137.054 43.9949 0.363941 36.3805 137.054 36.3805 99.2316 GPRESSAVG: 651850 103.683 45.4587 142.153 46.8078 -8.63267 34.6549 128.517 35.9935 105.526 ENERGY: 651850 2834.8297 12353.0371 6576.4775 270.5578 -120857.2619 1277.7515 0.0000 0.0000 31822.5651 -65722.0433 309.8834 -65501.3628 -65499.4507 308.9071 137.3201 170.3420 459672.4771 68.5756 66.8588 PRESSURE: 651900 -81.7075 187.089 -3.72004 187.089 -565.115 -291.295 -3.72004 -291.295 -100.864 GPRESSURE: 651900 -93.3693 96.0014 -156.391 153.408 -563.281 -260.669 -193.552 -179.694 -52.316 PRESSAVG: 651900 -56.3223 99.5106 -41.0139 99.5106 47.3126 -40.2044 -41.0139 -40.2044 -5.40639 GPRESSAVG: 651900 -68.9315 100.028 -39.0629 85.4802 61.0859 -35.7393 -44.3948 -45.5837 -6.07439 ENERGY: 651900 2855.4768 12377.8020 6564.4278 259.1097 -120673.2175 1341.9673 0.0000 0.0000 31470.6026 -65803.8312 306.4560 -65581.8465 -65589.6713 308.5673 -249.2286 -236.3222 459327.2464 -4.8054 -4.6400 PRESSURE: 651950 -95.0318 -15.3535 158.208 -15.3535 60.5679 140.18 158.208 140.18 678.18 GPRESSURE: 651950 30.4303 36.2751 310.712 51.5317 54.902 96.201 229.595 131.352 598.188 PRESSAVG: 651950 6.32541 27.6118 46.9166 27.6118 32.4731 -11.4499 46.9166 -11.4499 14.7539 GPRESSAVG: 651950 10.4225 21.5817 48.8667 35.9411 33.576 -7.03885 42.1111 -17.4296 10.1799 ENERGY: 651950 2823.1186 12348.8608 6597.5796 269.0859 -120723.4184 1287.3989 0.0000 0.0000 31715.0979 -65682.2768 308.8369 -65462.9311 -65458.2346 308.3215 214.5719 227.8402 459000.5650 17.8508 18.0595 PRESSURE: 652000 -33.1993 -250.336 -3.86698 -250.336 351.576 -35.2474 -3.86698 -35.2474 152.204 GPRESSURE: 652000 6.84692 -358.033 50.9479 -26.0915 421.591 -84.9324 -90.96 -108.028 146.942 PRESSAVG: 652000 -94.053 6.77743 51.7044 6.77743 45.2508 -32.9017 51.7044 -32.9017 14.1063 GPRESSAVG: 652000 -90.5825 -8.20794 54.1196 20.2989 39.8018 -37.1446 52.6814 -29.1547 16.4766 TIMING: 652000 CPU: 4238.43, 0.0283732/step Wall: 4238.43, 0.0283732/step, 0.788143 hours remaining, 81603 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: 652000 2906.3697 12377.5837 6569.2666 249.7945 -120711.6651 1213.0721 0.0000 0.0000 31703.5362 -65692.0422 308.7243 -65470.3626 -65477.4487 309.0315 156.8603 191.7931 458215.0034 -11.5653 -11.4347 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 652000 WRITING COORDINATES TO DCD FILE AT STEP 652000 WRITING COORDINATES TO RESTART FILE AT STEP 652000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 652000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 652050 71.6644 -124.323 -177.182 -124.323 96.8982 -182.746 -177.182 -182.746 -193.922 GPRESSURE: 652050 -19.5418 -132.787 -149.973 -4.51864 241.981 -179.842 -137.847 -154.97 -174.064 PRESSAVG: 652050 27.0738 -34.8146 -6.51113 -34.8146 121.842 34.5374 -6.51113 34.5374 1.51417 GPRESSAVG: 652050 18.7338 -25.5055 -15.0962 -50.8316 121.115 38.8463 -6.38918 27.0577 13.464 ENERGY: 652050 2839.7638 12363.1048 6624.4781 261.8531 -120827.5328 1502.4280 0.0000 0.0000 31528.5252 -65707.3798 307.0201 -65483.2035 -65494.4651 309.5347 -8.4531 16.1253 458073.8393 50.1433 51.1043 PRESSURE: 652100 -450.514 -114.259 -151.85 -114.259 -264.239 -4.17987 -151.85 -4.17987 -131.279 GPRESSURE: 652100 -378.727 -12.1617 -115.654 -66.9065 -176.369 89.7694 -82.3549 95.2664 -228.327 PRESSAVG: 652100 -16.2374 85.5541 -41.4183 85.5541 -91.4395 25.8343 -41.4183 25.8343 -59.5492 GPRESSAVG: 652100 -13.5615 84.3743 -40.3521 83.3443 -87.6604 20.9671 -45.652 39.8471 -66.3442 ENERGY: 652100 2893.9028 12240.9370 6595.5817 254.6753 -120604.4910 1126.6911 0.0000 0.0000 31691.5413 -65801.1618 308.6075 -65579.3723 -65583.3362 308.1188 -282.0106 -261.1410 459360.8137 -55.7420 -55.8554 PRESSURE: 652150 2.42365 -170.311 -5.99801 -170.311 649.59 41.6773 -5.99801 41.6773 74.7666 GPRESSURE: 652150 -30.4882 -132.707 -46.1677 -124.549 590.282 -40.2973 44.4161 -34.2537 177.326 PRESSAVG: 652150 -53.3887 -120.001 19.1036 -120.001 81.1292 -41.5436 19.1036 -41.5436 -11.1028 GPRESSAVG: 652150 -53.6917 -110.27 19.4215 -118.674 70.0358 -43.5435 23.0056 -54.7276 -1.55629 ENERGY: 652150 2873.0202 12339.4623 6568.4933 264.7133 -121084.0702 1571.1318 0.0000 0.0000 31743.1891 -65724.0602 309.1104 -65500.9304 -65509.3711 308.4330 242.2601 245.7066 459173.7331 5.5459 4.9293 PRESSURE: 652200 178.473 271.212 -151.334 271.212 -130.548 -138.102 -151.334 -138.102 303.222 GPRESSURE: 652200 149.805 318.824 -121.661 211.299 -101.892 -111.856 -102.374 -67.7949 375.44 PRESSAVG: 652200 88.1129 -15.5124 65.3782 -15.5124 -2.70905 -116.853 65.3782 -116.853 23.4348 GPRESSAVG: 652200 89.4573 -19.561 74.8826 -9.10828 -4.41309 -114.152 62.3368 -115.942 24.3955 ENERGY: 652200 2864.0221 12356.3781 6543.6404 256.2634 -121139.0869 1559.3593 0.0000 0.0000 31758.6365 -65800.7871 309.2608 -65579.9639 -65576.6268 308.7850 117.0492 141.1177 459578.1411 36.2796 36.4799 PRESSURE: 652250 578.35 -5.06505 70.7192 -5.06505 247.6 -174.619 70.7192 -174.619 121.249 GPRESSURE: 652250 547.104 49.0491 -46.0203 34.0246 304.946 -16.912 126.68 -178.602 167.582 PRESSAVG: 652250 47.4912 -39.8386 -18.8996 -39.8386 -2.27139 -55.8874 -18.8996 -55.8874 32.0542 GPRESSAVG: 652250 41.0775 -24.0191 -34.9347 -50.2341 2.40299 -42.9018 -13.0649 -55.7718 36.9547 ENERGY: 652250 2862.6130 12305.3141 6556.5012 245.7514 -121465.9631 1741.7872 0.0000 0.0000 31846.9065 -65907.0896 310.1204 -65688.4072 -65679.6481 309.5360 315.7331 339.8771 458326.6162 25.7580 26.8117 PRESSURE: 652300 -100.139 -5.87581 -173.28 -5.87581 156.726 44.1733 -173.28 44.1733 2.67784 GPRESSURE: 652300 68.1822 68.8548 -219.069 22.4715 172.143 -101.061 -20.5597 57.4652 -106.329 PRESSAVG: 652300 31.8104 -73.9355 39.0711 -73.9355 25.3673 -41.7301 39.0711 -41.7301 -49.1836 GPRESSAVG: 652300 39.1564 -72.4529 33.7146 -71.3654 14.764 -47.2939 54.8154 -38.1286 -51.6714 ENERGY: 652300 2883.3671 12431.1084 6560.7500 264.6531 -121142.1416 1468.8977 0.0000 0.0000 31674.8094 -65858.5559 308.4446 -65637.5888 -65637.1618 309.0228 19.7549 44.6654 458903.8489 2.6647 0.7497 PRESSURE: 652350 121.901 79.307 302.125 79.307 100.736 60.6244 302.125 60.6244 60.1718 GPRESSURE: 652350 150.875 180.148 304.047 28.1622 68.1991 41.1641 254.557 11.9455 156.149 PRESSAVG: 652350 -51.2463 -91.7742 -93.6055 -91.7742 105.731 -27.2202 -93.6055 -27.2202 -15.062 GPRESSAVG: 652350 -52.7606 -90.1842 -92.4506 -90.0108 113.315 -28.3995 -106.022 -37.5913 -18.3392 ENERGY: 652350 2891.7474 12368.7202 6590.6341 262.2880 -121042.0026 1493.6708 0.0000 0.0000 31790.2463 -65644.6959 309.5687 -65423.7848 -65426.1613 308.7809 94.2695 125.0741 459038.1909 13.1409 14.0718 PRESSURE: 652400 -1.37111 112.203 41.4417 112.203 -74.878 92.4131 41.4417 92.4131 155.387 GPRESSURE: 652400 92.3663 182.57 100.815 32.5205 -70.6225 260.11 -0.307413 124.075 135.737 PRESSAVG: 652400 -19.4271 29.1124 55.6133 29.1124 -74.6809 7.43012 55.6133 7.43012 19.3416 GPRESSAVG: 652400 -15.794 24.9702 54.6519 31.6352 -72.0535 17.5254 61.3813 14.7943 23.215 ENERGY: 652400 2865.7042 12374.9794 6630.2768 250.9027 -121222.4336 1546.4614 0.0000 0.0000 31966.3165 -65587.7925 311.2832 -65366.4571 -65369.7816 309.9046 26.3793 52.4937 459099.9314 -24.9221 -21.5442 PRESSURE: 652450 -87.5771 26.1448 30.5709 26.1448 -470.202 289.665 30.5709 289.665 -91.7385 GPRESSURE: 652450 -84.8378 -121.909 33.4295 42.6108 -401.866 306.159 20.965 75.1654 -50.2617 PRESSAVG: 652450 -9.79301 -51.2984 -51.3814 -51.2984 58.1527 -26.5698 -51.3814 -26.5698 -39.0567 GPRESSAVG: 652450 -19.5084 -52.5185 -52.9908 -55.8778 64.1924 -30.7167 -49.703 -32.8734 -36.8528 ENERGY: 652450 2819.4310 12370.7754 6616.5263 254.9924 -120787.1876 1300.3150 0.0000 0.0000 31820.2743 -65604.8731 309.8611 -65391.5970 -65366.7759 309.2394 -216.5058 -178.9887 459050.3242 3.1010 2.6104 PRESSURE: 652500 318.835 -117.731 -59.6181 -117.731 -472.77 -139.302 -59.6181 -139.302 54.0068 GPRESSURE: 652500 342.544 -56.811 33.8738 -119.644 -476.552 -93.4677 84.6893 -164.019 167.597 PRESSAVG: 652500 -109.18 -183.159 31.5454 -183.159 1.37618 -15.0075 31.5454 -15.0075 27.4901 GPRESSAVG: 652500 -103.181 -180.969 33.2335 -176.547 -4.21559 -21.3462 25.4733 -17.3456 21.7668 TIMING: 652500 CPU: 4252.47, 0.0280918/step Wall: 4252.47, 0.0280918/step, 0.776426 hours remaining, 81546 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: 652500 2780.4396 12421.1197 6527.3004 260.8065 -121033.4442 1496.3463 0.0000 0.0000 31970.0333 -65577.3985 311.3194 -65357.0826 -65356.5486 309.6771 -33.3095 11.1962 459401.4328 -26.7714 -28.5434 PRESSURE: 652550 -199.11 -246.912 -57.8991 -246.912 517.827 -153.418 -57.8991 -153.418 35.5231 GPRESSURE: 652550 -199.157 -123.497 -54.7881 -271.774 531.447 -98.0466 -120.018 -68.4498 43.8049 PRESSAVG: 652550 -43.7168 -128.381 -165.182 -128.381 37.5928 -102.301 -165.182 -102.301 26.7777 GPRESSAVG: 652550 -40.0877 -120.081 -172.063 -127.967 26.1764 -107.695 -167.373 -96.6885 36.126 ENERGY: 652550 2888.8149 12552.1765 6618.0090 253.8739 -121527.7647 1842.1242 0.0000 0.0000 31800.0311 -65572.7351 309.6639 -65351.2967 -65354.2685 310.8562 118.0801 125.3650 458709.1124 6.8846 7.4049 PRESSURE: 652600 -56.1213 2.12702 207.208 2.12702 177.688 -9.61698 207.208 -9.61698 -128.486 GPRESSURE: 652600 -3.60427 -57.1233 146.392 -46.1099 194.609 -43.2471 100.212 41.4119 -127.567 PRESSAVG: 652600 52.077 18.4487 -34.6667 18.4487 31.1952 -43.5669 -34.6667 -43.5669 -53.4256 GPRESSAVG: 652600 45.7834 16.1197 -41.5459 32.164 39.4804 -38.065 -38.8882 -40.9583 -57.8751 ENERGY: 652600 2850.1439 12513.7723 6537.0383 267.7680 -120989.1527 1409.6410 0.0000 0.0000 31889.0660 -65521.7231 310.5310 -65299.6644 -65304.6337 311.0603 -2.3065 21.1458 459712.6216 9.9489 9.1295 PRESSURE: 652650 226.975 -165.562 -128.738 -165.562 47.188 -227.96 -128.738 -227.96 -273.307 GPRESSURE: 652650 283.253 -271.168 -12.7411 -297.977 137.869 -146.109 -167.654 -340.384 -271.84 PRESSAVG: 652650 5.48865 -19.1546 -37.7136 -19.1546 -71.6216 27.6375 -37.7136 27.6375 -36.0707 GPRESSAVG: 652650 3.67376 -25.999 -39.8469 -31.0401 -68.0424 29.0224 -33.215 17.3128 -35.0701 ENERGY: 652650 2916.1602 12476.1929 6542.5895 267.8509 -121038.7340 1613.1971 0.0000 0.0000 31677.4670 -65545.2765 308.4704 -65323.7498 -65323.7068 310.3367 0.2852 49.7606 458991.9880 -34.0679 -33.1462 PRESSURE: 652700 -344.244 157.226 67.3196 157.226 -398.929 -264.63 67.3196 -264.63 219.42 GPRESSURE: 652700 -208.917 125.047 2.3699 272.868 -363.053 -235.759 143.744 -115.295 195.435 PRESSAVG: 652700 20.8323 -16.8108 -43.9351 -16.8108 -11.3623 -113.649 -43.9351 -113.649 -80.4163 GPRESSAVG: 652700 19.3003 -11.5895 -44.3399 -9.6834 -4.20022 -107.843 -37.6404 -113.425 -82.9418 ENERGY: 652700 2814.7498 12486.0194 6527.0085 262.6003 -121036.0695 1342.7605 0.0000 0.0000 32031.0510 -65571.8798 311.9136 -65351.5129 -65345.2158 311.0574 -174.5844 -125.5120 459323.7706 -23.6488 -22.6139 PRESSURE: 652750 -626.957 82.3172 15.4209 82.3172 4.96208 -284.49 15.4209 -284.49 -4.80578 GPRESSURE: 652750 -582.508 147.685 37.9878 42.6608 54.8194 -232.38 102.344 -248.394 -13.8399 PRESSAVG: 652750 -17.2988 -5.40132 45.8759 -5.40132 -64.6778 4.65059 45.8759 4.65059 9.71566 GPRESSAVG: 652750 -13.3847 7.24901 53.0614 -4.15474 -76.9547 -2.45428 40.3716 9.12873 12.282 ENERGY: 652750 2905.5399 12536.5114 6585.0993 269.2843 -121132.9914 1439.8916 0.0000 0.0000 31957.8913 -65438.7735 311.2012 -65215.8523 -65217.8555 310.8771 -208.9337 -180.5096 460602.5622 -24.0870 -26.0191 PRESSURE: 652800 270.886 -26.6383 425.95 -26.6383 438.799 80.485 425.95 80.485 4.61177 GPRESSURE: 652800 223.197 39.0739 439.345 -12.1076 418.401 192.656 412.903 53.3132 92.481 PRESSAVG: 652800 13.8376 -77.9927 21.6083 -77.9927 -3.52577 -57.2224 21.6083 -57.2224 -38.9201 GPRESSAVG: 652800 16.6734 -83.4827 29.3621 -75.7813 -5.50354 -49.2116 22.8947 -66.8305 -42.1408 ENERGY: 652800 2852.8866 12525.9066 6546.8100 278.9136 -120933.7202 1337.6263 0.0000 0.0000 31882.2900 -65509.2870 310.4650 -65286.6466 -65288.5304 310.3428 238.0989 244.6929 460574.0187 -9.5361 -10.3237 PRESSURE: 652850 -247.064 109.194 -103.602 109.194 134.431 -170.973 -103.602 -170.973 204.056 GPRESSURE: 652850 -123.03 24.3247 -71.8205 131.872 96.2782 1.5067 -94.5976 -196.265 281.693 PRESSAVG: 652850 -32.2086 37.5131 52.6396 37.5131 -28.2332 -68.1974 52.6396 -68.1974 -100.958 GPRESSAVG: 652850 -38.418 43.5233 44.5209 23.8714 -25.8642 -64.8525 51.0651 -56.1014 -92.2152 ENERGY: 652850 2965.0322 12378.2947 6543.4549 261.2657 -120905.0817 1521.7681 0.0000 0.0000 31764.0336 -65471.2325 309.3134 -65251.9961 -65243.8383 310.1916 30.4740 84.9803 460813.1194 -53.8001 -52.1658 PRESSURE: 652900 30.3636 -124.842 -172.952 -124.842 160.253 247.963 -172.952 247.963 -86.3199 GPRESSURE: 652900 79.553 -150.234 -80.4933 -172.842 196.038 258.421 -200.442 145.274 -86.0356 PRESSAVG: 652900 2.72485 -33.2749 -71.0193 -33.2749 -8.30986 98.5719 -71.0193 98.5719 -50.0517 GPRESSAVG: 652900 9.89029 -33.7852 -73.9857 -23.2037 -6.21224 86.7753 -64.1953 88.7317 -56.079 ENERGY: 652900 2839.7308 12356.4252 6586.3163 269.6277 -120981.5145 1426.5310 0.0000 0.0000 31911.5676 -65591.3160 310.7501 -65371.8280 -65361.4688 309.7932 34.7657 63.1852 460803.9864 -18.5456 -17.4670 PRESSURE: 652950 175.274 -2.44034 -138.586 -2.44034 122.145 -167.994 -138.586 -167.994 -26.7121 GPRESSURE: 652950 35.2459 20.4932 -190.47 69.9842 238.902 -157.972 -155.553 -79.4885 61.0243 PRESSAVG: 652950 4.41366 51.8772 -17.0488 51.8772 -92.6149 -68.0619 -17.0488 -68.0619 -56.3157 GPRESSAVG: 652950 5.43096 49.1769 -6.06271 45.8161 -89.8474 -60.1196 -17.7517 -57.9385 -57.9288 ENERGY: 652950 2799.4174 12639.0862 6500.4845 257.1402 -121310.3959 1692.8162 0.0000 0.0000 31957.9415 -65463.5098 311.2017 -65239.4375 -65245.7522 309.6433 90.2357 111.7241 460700.4617 -48.1723 -47.4484 WRITING COORDINATES TO DCD FILE AT STEP 653000 WRITING COORDINATES TO RESTART FILE AT STEP 653000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 653000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 653000 -15.6867 3.26105 55.1791 3.26105 61.9531 -237.274 55.1791 -237.274 230.942 GPRESSURE: 653000 5.93335 152.344 82.4131 24.8449 64.5863 -225.807 16.2477 -311.082 245.145 PRESSAVG: 653000 10.461 22.2225 -48.552 22.2225 26.1178 31.0451 -48.552 31.0451 64.7557 GPRESSAVG: 653000 1.72443 17.6425 -44.2046 21.8509 33.5992 27.7218 -50.8379 23.8146 71.7194 TIMING: 653000 CPU: 4266.6, 0.0282665/step Wall: 4266.6, 0.0282665/step, 0.777328 hours remaining, 81666 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: 653000 2855.5973 12452.0597 6506.0952 258.4889 -121293.8155 1591.3437 0.0000 0.0000 32077.0282 -65553.2026 312.3613 -65333.0821 -65317.5229 311.4388 92.4029 105.2217 460049.0741 33.7781 35.6810 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 653000 PRESSURE: 653050 -24.6558 -195.654 138.581 -195.654 127.919 -238.14 138.581 -238.14 33.4185 GPRESSURE: 653050 83.4684 -38.0775 137.827 -167.179 192.45 -335.055 65.7087 -135.842 -20.8278 PRESSAVG: 653050 -3.97551 -43.824 -50.6766 -43.824 -28.9478 -76.2356 -50.6766 -76.2356 -121.234 GPRESSAVG: 653050 -1.0723 -36.0848 -44.5205 -38.1711 -32.8683 -80.4068 -58.8422 -67.585 -118.125 ENERGY: 653050 2957.3644 12273.1778 6550.7795 272.0920 -120815.5590 1383.9654 0.0000 0.0000 31745.5883 -65632.5916 309.1338 -65409.0492 -65411.7322 310.0729 45.5605 85.0302 459672.4517 -51.3859 -50.6884 PRESSURE: 653100 -296.335 -195.036 -24.2274 -195.036 24.1561 199.091 -24.2274 199.091 -300.013 GPRESSURE: 653100 -290.936 -246.931 51.2246 -194.109 32.9256 105.913 -7.16926 61.4642 -291.307 PRESSAVG: 653100 -117.797 -69.351 45.0852 -69.351 -37.8204 -7.70218 45.0852 -7.70218 -59.6107 GPRESSAVG: 653100 -113.907 -72.9998 40.7907 -70.521 -40.4645 -9.09817 57.7229 -9.09869 -60.1826 ENERGY: 653100 2931.4925 12423.6405 6610.8835 259.8244 -120985.5279 1290.1227 0.0000 0.0000 31918.5716 -65550.9928 310.8183 -65330.0940 -65325.0854 309.4736 -190.7306 -183.1060 459880.0235 -71.7426 -71.5180 PRESSURE: 653150 -291.892 -29.5547 308.119 -29.5547 -253.167 -190.728 308.119 -190.728 -572.186 GPRESSURE: 653150 -238.42 -183.001 358.976 111.603 -288.727 -120.277 385.004 -277.463 -500.916 PRESSAVG: 653150 22.6957 -177.482 -118.551 -177.482 -34.6126 12.0219 -118.551 12.0219 -31.6203 GPRESSAVG: 653150 20.4306 -173.017 -118.029 -184.198 -40.7362 9.70103 -122.661 1.65292 -19.9222 ENERGY: 653150 2894.3484 12561.3562 6491.1002 262.1759 -121025.2362 1395.8048 0.0000 0.0000 31719.8293 -65700.6213 308.8829 -65481.6548 -65467.7019 310.7121 -372.4148 -342.6879 460070.8173 -14.5124 -13.4093 PRESSURE: 653200 -29.6387 -317.132 273.281 -317.132 179.584 -157.301 273.281 -157.301 -684.148 GPRESSURE: 653200 69.1391 -371.002 300.32 -167.149 109.711 -339.453 297.541 -52.9128 -620.611 PRESSAVG: 653200 -108.62 58.98 50.6573 58.98 -70.1861 -51.8352 50.6573 -51.8352 -48.1123 GPRESSAVG: 653200 -110.785 51.4871 49.043 69.9537 -73.9183 -63.8216 43.5368 -48.7592 -50.8615 ENERGY: 653200 2879.9695 12641.0405 6521.9104 281.3043 -121040.5422 1471.7618 0.0000 0.0000 31653.9295 -65590.6262 308.2412 -65365.9041 -65376.2791 309.8754 -178.0678 -147.2536 460021.8441 -75.6393 -78.5214 PRESSURE: 653250 -298.827 80.1422 156.876 80.1422 -102.841 -117.873 156.876 -117.873 -55.7438 GPRESSURE: 653250 -341.317 1.21349 9.86442 106.52 -64.6606 -185.531 208.688 -159.31 -31.9911 PRESSAVG: 653250 -2.50582 -30.8585 -45.027 -30.8585 108.974 -178.575 -45.027 -178.575 -126.499 GPRESSAVG: 653250 -2.92298 -37.475 -39.9045 -22.9637 100.026 -170.045 -46.0315 -178.083 -125.241 ENERGY: 653250 2891.7076 12560.1284 6490.7523 256.3219 -121121.7005 1472.9071 0.0000 0.0000 31924.6648 -65525.2184 310.8776 -65301.0848 -65305.9796 310.2579 -152.4705 -145.9895 459437.2958 -6.6771 -9.3794 PRESSURE: 653300 -224.637 -183.214 -177.167 -183.214 -43.7724 150.005 -177.167 150.005 270.226 GPRESSURE: 653300 -94.0545 -136.988 -319.522 -204.52 -59.3634 38.0449 -179.848 288.212 166.569 PRESSAVG: 653300 34.8008 -82.0216 24.9914 -82.0216 -31.8634 74.8084 24.9914 74.8084 133.899 GPRESSAVG: 653300 34.8759 -70.9928 11.6687 -84.6705 -18.0903 66.167 28.1284 70.851 112.368 ENERGY: 653300 2875.9294 12386.9553 6459.3596 269.7091 -120995.8407 1371.8730 0.0000 0.0000 32089.5122 -65542.5022 312.4829 -65324.9615 -65304.9282 310.6482 0.6056 4.3838 459732.7711 45.6122 43.0513 PRESSURE: 653350 -131.107 -176.389 -286.084 -176.389 87.3973 -154.864 -286.084 -154.864 -677.678 GPRESSURE: 653350 -175.812 -92.6612 -320.958 -186.601 27.4192 -88.9793 -309.407 -166.619 -508.413 PRESSAVG: 653350 -1.69272 -94.5134 -168.741 -94.5134 94.5683 -58.034 -168.741 -58.034 -56.5997 GPRESSAVG: 653350 -4.54377 -108.77 -155.103 -93.9257 89.9122 -49.8627 -180.5 -57.2917 -46.7104 ENERGY: 653350 2847.7476 12421.8181 6569.4671 278.4184 -120864.3213 1234.7063 0.0000 0.0000 32041.3523 -65470.8115 312.0139 -65251.2603 -65241.9594 310.8830 -240.4626 -218.9356 459946.0083 12.0920 12.8860 PRESSURE: 653400 -37.8608 100.145 -47.4344 100.145 -197.907 -20.0937 -47.4344 -20.0937 -5.46444 GPRESSURE: 653400 51.7546 189.51 -74.4988 26.1903 -139.542 -43.8257 34.3154 -106.198 -86.0286 PRESSAVG: 653400 -18.7652 30.3052 45.5981 30.3052 -53.7857 -200.115 45.5981 -200.115 -93.0016 GPRESSAVG: 653400 -24.1573 35.6739 32.5482 20.4457 -55.3804 -205.695 66.2128 -207.19 -92.214 ENERGY: 653400 2955.5609 12398.0027 6496.6690 265.6532 -121081.7050 1602.4523 0.0000 0.0000 31980.9817 -65382.3853 311.4260 -65159.2932 -65163.0054 311.0331 -80.4109 -57.9386 458912.5644 -55.1842 -57.2506 PRESSURE: 653450 -114.154 136.055 26.7164 136.055 -32.9793 8.92112 26.7164 8.92112 236.287 GPRESSURE: 653450 25.722 66.6837 177.781 234.283 47.8407 -12.5906 92.874 91.3321 98.2621 PRESSAVG: 653450 45.0886 59.7304 9.62614 59.7304 -15.7414 55.5661 9.62614 55.5661 140.783 GPRESSAVG: 653450 55.6818 58.563 22.0014 69.5284 -18.8313 69.6262 2.42645 55.2615 134.829 ENERGY: 653450 2971.8768 12462.7344 6537.4384 264.7781 -120893.0963 1493.3940 0.0000 0.0000 31793.4377 -65369.4369 309.5997 -65146.2064 -65149.2744 311.8965 29.7179 57.2749 458330.1730 56.7100 57.2266 PRESSURE: 653500 78.7476 -65.7054 -101.299 -65.7054 426.842 -189.565 -101.299 -189.565 -294.47 GPRESSURE: 653500 72.0396 -18.8729 13.0977 -73.5771 375.039 -177.06 -274.191 -160.955 -185.675 PRESSAVG: 653500 69.3589 20.0441 84.7558 20.0441 70.8714 -26.6306 84.7558 -26.6306 18.0849 GPRESSAVG: 653500 65.6219 22.7465 81.8207 6.24378 69.274 -25.6645 82.3129 -33.81 31.4668 TIMING: 653500 CPU: 4280.63, 0.0280459/step Wall: 4280.63, 0.0280459/step, 0.767366 hours remaining, 81541 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: 653500 2867.3663 12544.3834 6533.9419 259.2814 -121032.1697 1436.2087 0.0000 0.0000 31953.4044 -65437.5837 311.1575 -65213.2883 -65219.2037 310.9402 70.3732 87.1347 458345.3505 52.7717 55.4542 PRESSURE: 653550 -48.3122 41.426 -9.49085 41.426 147.343 140.078 -9.49085 140.078 -203.452 GPRESSURE: 653550 40.1588 -60.2891 58.9238 -11.8179 134.271 63.5882 67.895 145.522 -196.683 PRESSAVG: 653550 -40.3878 7.04896 59.3348 7.04896 -42.1242 18.8997 59.3348 18.8997 15.506 GPRESSAVG: 653550 -39.984 0.804979 53.7756 7.88479 -37.6791 18.1948 65.9224 27.5562 7.31183 ENERGY: 653550 2873.3997 12447.9606 6548.1817 273.2785 -120658.9762 1132.7362 0.0000 0.0000 31798.2395 -65585.1800 309.6465 -65368.4932 -65344.0094 310.6601 -34.8072 -7.4178 459395.8617 -22.3353 -23.4504 PRESSURE: 653600 -418.069 -199.753 368.163 -199.753 -176.081 158.156 368.163 158.156 -80.5046 GPRESSURE: 653600 -445.126 -72.8911 454.915 -267.023 -31.1834 192.333 307.577 7.84933 -108.044 PRESSAVG: 653600 33.2068 38.5903 29.7175 38.5903 20.3166 -27.9296 29.7175 -27.9296 10.8858 GPRESSAVG: 653600 41.6786 25.4496 17.165 45.5137 24.4995 -35.0272 34.2637 -35.0645 4.4535 ENERGY: 653600 2937.6731 12549.9945 6496.1991 272.1178 -120683.9837 1049.0699 0.0000 0.0000 31831.2770 -65547.6523 309.9682 -65324.9104 -65328.9070 310.4877 -224.8851 -194.7844 459406.5870 21.4697 23.5439 PRESSURE: 653650 -347.334 -241.337 79.618 -241.337 -1.99682 305.829 79.618 305.829 -73.6452 GPRESSURE: 653650 -284.958 -217.341 53.701 -162.151 -89.5376 213.025 126.243 248.967 -27.4412 PRESSAVG: 653650 -34.9326 32.8387 72.0288 32.8387 10.8472 -1.45392 72.0288 -1.45392 -5.46868 GPRESSAVG: 653650 -43.9801 39.3482 76.7523 37.3913 11.422 3.80043 71.3169 -2.42345 4.83423 ENERGY: 653650 2923.6279 12443.0583 6510.4273 241.8354 -121072.3183 1376.9580 0.0000 0.0000 31879.3369 -65697.0745 310.4362 -65477.6112 -65467.0005 310.1862 -140.9920 -133.9791 458711.2476 -9.8514 -9.2413 PRESSURE: 653700 -114.883 8.1156 193.283 8.1156 -200.557 107.644 193.283 107.644 207.829 GPRESSURE: 653700 -83.8816 40.38 55.0268 -137.227 -121.024 132.359 121.671 42.5353 205.626 PRESSAVG: 653700 55.6407 -78.5598 -13.3856 -78.5598 2.69996 -57.2506 -13.3856 -57.2506 6.64583 GPRESSAVG: 653700 61.9866 -80.5846 -10.0863 -90.6404 5.70293 -55.8027 -19.9847 -60.1482 -0.523543 ENERGY: 653700 2827.9189 12445.6406 6525.5105 271.2267 -120982.9223 1342.5204 0.0000 0.0000 31900.5781 -65669.5273 310.6431 -65447.7132 -65446.4975 309.4565 -35.8704 0.2403 458740.9628 21.6621 22.3887 PRESSURE: 653750 248.302 101.173 -132.038 101.173 332.448 164.711 -132.038 164.711 71.7666 GPRESSURE: 653750 336.517 152.651 -109.874 137.232 231.487 170.204 -126.144 155.429 148.585 PRESSAVG: 653750 10.7596 62.8557 38.8265 62.8557 41.5439 -31.9168 38.8265 -31.9168 -60.2905 GPRESSAVG: 653750 5.39309 65.5092 41.8081 50.7281 43.9907 -37.7615 35.2849 -38.1705 -55.2552 ENERGY: 653750 2883.3153 12474.2981 6540.0498 250.4944 -120984.9850 1367.3577 0.0000 0.0000 31896.0173 -65573.4524 310.5986 -65350.4351 -65355.3566 310.1233 217.5055 238.8628 458693.1049 -2.6623 -1.9571 PRESSURE: 653800 -550.011 188.957 -184.683 188.957 -266.817 -85.7219 -184.683 -85.7219 226.66 GPRESSURE: 653800 -489.099 298.115 -115.301 -17.9434 -220.098 154.63 -160.147 -105.911 169.281 PRESSAVG: 653800 -8.46778 0.06592 -62.6214 0.06592 13.6859 23.2693 -62.6214 23.2693 12.5151 GPRESSAVG: 653800 -3.28529 -5.83937 -57.3252 11.6976 9.82895 25.5465 -65.1221 28.4452 11.9663 ENERGY: 653800 2853.1847 12468.6959 6539.3733 238.2306 -120873.1399 1379.7150 0.0000 0.0000 31817.3789 -65576.5615 309.8329 -65357.2846 -65348.9930 309.8477 -196.7225 -179.9720 459579.1239 5.9111 6.1700 PRESSURE: 653850 377.982 84.641 32.1973 84.641 59.4929 29.1536 32.1973 29.1536 119.619 GPRESSURE: 653850 217.461 93.6926 -19.537 99.2775 250.901 28.7409 -50.5468 -110.839 78.9599 PRESSAVG: 653850 32.3702 110.287 84.3567 110.287 -14.0295 -17.9395 84.3567 -17.9395 -95.9413 GPRESSAVG: 653850 26.5739 109.496 86.2119 117.115 -10.3195 -8.71218 84.8871 -20.1912 -97.8382 ENERGY: 653850 2867.1581 12480.1770 6522.2478 250.8306 -121199.9585 1693.1164 0.0000 0.0000 31760.3606 -65626.0680 309.2776 -65402.4475 -65411.1074 309.6082 185.6982 182.4406 458581.7995 -25.8669 -27.1946 PRESSURE: 653900 -258.968 -143.444 239.273 -143.444 284.719 72.2737 239.273 72.2737 -229.96 GPRESSURE: 653900 -218.93 -309.074 233.517 -47.0828 245.42 63.6478 -82.0398 -112.679 -213.421 PRESSAVG: 653900 -37.538 -46.195 93.2897 -46.195 39.2534 -88.4046 93.2897 -88.4046 16.1907 GPRESSAVG: 653900 -36.5134 -36.5041 76.3573 -64.8024 34.5423 -99.0037 100.743 -83.3651 18.401 ENERGY: 653900 2854.2974 12382.7471 6498.9735 258.6824 -120791.9306 1398.7478 0.0000 0.0000 31711.5903 -65686.8921 308.8027 -65472.6284 -65447.6277 309.6190 -68.0698 -62.3103 459589.5264 5.9687 5.4766 PRESSURE: 653950 -66.0855 -228.127 36.4429 -228.127 90.234 20.5219 36.4429 20.5219 -309.319 GPRESSURE: 653950 -80.136 -398.455 59.7494 -124.994 136.04 60.6792 32.3655 -30.3891 -285.792 PRESSAVG: 653950 -9.38421 -80.8375 16.2369 -80.8375 -44.1675 -17.06 16.2369 -17.06 -11.0455 GPRESSAVG: 653950 -9.44586 -86.8621 15.1273 -70.428 -46.3912 -5.2271 12.4771 -19.0654 -12.9948 ENERGY: 653950 2859.5578 12364.5818 6539.3099 267.5206 -120791.6739 1335.9241 0.0000 0.0000 31710.9101 -65713.8695 308.7961 -65493.2724 -65493.7942 308.6897 -95.0567 -76.6293 459556.8989 -21.5324 -22.9440 WRITING COORDINATES TO DCD FILE AT STEP 654000 WRITING COORDINATES TO RESTART FILE AT STEP 654000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 654000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 654000 199.753 131.401 57.9056 131.401 -172.855 103.43 57.9056 103.43 -598.194 GPRESSURE: 654000 51.7596 132.839 -77.1618 42.6211 -102.665 -28.3369 51.585 182.069 -438.416 PRESSAVG: 654000 65.8728 128.728 -17.7608 128.728 15.7214 1.00319 -17.7608 1.00319 -2.49795 GPRESSAVG: 654000 58.206 128.857 -12.5434 115.917 21.8513 -4.61898 -18.5026 5.73843 -9.34813 TIMING: 654000 CPU: 4294.8, 0.0283399/step Wall: 4294.8, 0.0283399/step, 0.771474 hours remaining, 81673 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: 654000 2889.8583 12474.0281 6481.6076 247.5158 -120745.6739 1203.8268 0.0000 0.0000 31825.1151 -65623.7221 309.9082 -65403.0807 -65404.8192 309.0288 -190.4318 -163.1072 459144.6465 26.3654 23.5697 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 654000 PRESSURE: 654050 414.529 -221.177 20.3864 -221.177 110.989 -197.09 20.3864 -197.09 372.487 GPRESSURE: 654050 457.748 -170.966 -12.443 -143.285 163.555 -287.689 -102.656 -20.1329 364.794 PRESSAVG: 654050 -95.5305 -177.974 25.1262 -177.974 48.6829 -109.015 25.1262 -109.015 -1.04943 GPRESSAVG: 654050 -89.2589 -173.712 31.9822 -171.154 44.9342 -109.104 15.1969 -109.185 3.21848 ENERGY: 654050 2819.0901 12427.7384 6530.1659 268.7804 -120812.1634 1571.3687 0.0000 0.0000 31737.1023 -65457.9177 309.0512 -65239.3118 -65231.1168 309.5714 299.3349 328.6989 458834.2792 -15.9657 -13.7020 PRESSURE: 654100 -158.911 -105.459 -292.085 -105.459 -125.556 -34.5852 -292.085 -34.5852 -116.567 GPRESSURE: 654100 -173.506 -145.637 -170.447 -186.177 -66.0708 -23.3153 -284.637 -18.8 -38.6543 PRESSAVG: 654100 46.4884 -94.7121 -19.2232 -94.7121 -54.6781 23.2244 -19.2232 23.2244 65.9648 GPRESSAVG: 654100 52.38 -101.344 -23.9529 -97.1424 -59.8077 21.2605 -9.73843 20.9619 60.0543 ENERGY: 654100 2901.0584 12492.1419 6512.2443 268.2675 -120484.3715 1067.8352 0.0000 0.0000 31857.7083 -65385.1161 310.2256 -65164.2001 -65166.3952 310.7441 -133.6781 -92.7437 459752.9952 19.2584 17.5422 PRESSURE: 654150 -362.455 117.899 -8.07182 117.899 -44.4344 -197.252 -8.07182 -197.252 -208.458 GPRESSURE: 654150 -324.533 104.422 40.0347 95.6986 -183.641 -291.183 -69.9548 -89.3714 -127.098 PRESSAVG: 654150 16.6599 -102.54 -64.125 -102.54 -48.2414 -111.359 -64.125 -111.359 18.2277 GPRESSAVG: 654150 18.1612 -95.4703 -64.4271 -96.7561 -44.005 -107.531 -65.8582 -121.351 12.06 ENERGY: 654150 2967.9201 12265.0237 6537.8504 257.7614 -120579.6660 1232.9807 0.0000 0.0000 31930.5140 -65387.6156 310.9346 -65166.2226 -65168.0761 310.7010 -205.1159 -211.7572 459355.2950 -4.4513 -4.5946 PRESSURE: 654200 146.711 292.574 145.055 292.574 -428.369 -305.459 145.055 -305.459 147.083 GPRESSURE: 654200 150.966 300.628 209.5 284.076 -301.259 -213.299 159.926 -87.9232 56.626 PRESSAVG: 654200 66.5639 42.6024 138.511 42.6024 -64.8267 -52.8319 138.511 -52.8319 102.413 GPRESSAVG: 654200 62.1223 26.1894 142.237 48.1558 -57.6103 -56.956 134.888 -43.2147 98.905 ENERGY: 654200 2873.2496 12381.3267 6561.2259 273.2471 -120774.1282 1434.8780 0.0000 0.0000 31943.6524 -65306.5485 311.0625 -65087.0472 -65080.7237 310.7533 -44.8583 -31.2223 458841.6451 34.7167 34.4723 PRESSURE: 654250 -265.636 127.712 -238.544 127.712 -302.375 -102.35 -238.544 -102.35 85.103 GPRESSURE: 654250 -337.706 61.1392 -83.8586 108.212 -108.253 -73.9881 -194.789 79.0695 26.6256 PRESSAVG: 654250 -52.3132 12.7313 15.25 12.7313 46.6593 -17.5291 15.25 -17.5291 -2.95759 GPRESSAVG: 654250 -52.7164 22.3824 20.2072 0.847704 49.374 -21.5977 19.1774 -13.6404 -2.68745 ENERGY: 654250 2928.8950 12415.6256 6561.6170 243.1689 -120621.1739 1361.5515 0.0000 0.0000 31873.5168 -65236.7991 310.3795 -65013.4527 -65016.4673 311.0206 -160.9696 -139.7780 459266.6325 -2.8705 -2.0100 PRESSURE: 654300 -532.46 -132.295 -22.4181 -132.295 -253.432 90.4852 -22.4181 90.4852 -144.088 GPRESSURE: 654300 -583.83 -134.205 -107.031 -84.9294 -264.387 -22.0952 -68.4272 -22.6129 0.486265 PRESSAVG: 654300 -2.04328 -110.527 4.53019 -110.527 80.6022 -21.2478 4.53019 -21.2478 22.8043 GPRESSAVG: 654300 -5.27634 -115.391 -8.13853 -105.05 80.7468 -20.5642 7.51849 -35.2704 29.4289 ENERGY: 654300 2921.7345 12489.1038 6493.1705 270.4874 -120750.5067 1236.0824 0.0000 0.0000 32150.7444 -65189.1836 313.0791 -64968.0701 -64964.6308 310.8784 -309.9935 -282.5771 460553.0003 33.7877 34.9665 PRESSURE: 654350 38.6068 143.032 178.444 143.032 178.872 -210.41 178.444 -210.41 83.3319 GPRESSURE: 654350 134.998 197.824 102.859 38.8535 59.9023 -118.426 169.002 -175.004 173.964 PRESSAVG: 654350 15.0085 -36.76 48.0087 -36.76 -26.0214 2.82258 48.0087 2.82258 0.387506 GPRESSAVG: 654350 16.0341 -28.4004 49.9926 -47.5954 -41.1559 9.12782 59.5846 -1.48355 10.9598 ENERGY: 654350 2896.2662 12336.7050 6503.5800 266.4625 -120971.0207 1716.7950 0.0000 0.0000 32066.2847 -65184.9272 312.2567 -64964.1085 -64961.7058 311.6235 100.2702 122.9547 459808.9994 -3.5418 -4.7207 LDB: TIME 4312.25 LOAD: AVG 2.56918 MAX 2.65299 PROXIES: TOTAL 426 MAXPE 7 MAXPATCH 8 None 0.656855 LDB: TIME 4312.25 LOAD: AVG 2.56918 MAX 2.61817 PROXIES: TOTAL 446 MAXPE 9 MAXPATCH 9 Refine 0.656855 PRESSURE: 654400 314.347 -48.3705 3.96988 -48.3705 41.8542 40.6631 3.96988 40.6631 190.892 GPRESSURE: 654400 279.007 36.2974 -7.16669 -58.3336 125.243 -148.109 15.6711 73.3234 203.737 PRESSAVG: 654400 -65.2403 33.8241 -39.5748 33.8241 66.645 2.83344 -39.5748 2.83344 -29.6396 GPRESSAVG: 654400 -56.6516 41.6887 -33.6321 30.6909 67.8528 -2.77951 -37.8032 15.3862 -38.7927 ENERGY: 654400 2896.2827 12379.2683 6539.3080 247.3188 -120842.4780 1550.9705 0.0000 0.0000 32037.3990 -65191.9307 311.9754 -64968.4618 -64975.8858 310.9281 182.3645 202.6623 460638.0136 -9.4116 -9.1971 PRESSURE: 654450 -118.983 -335.944 89.7599 -335.944 101.246 16.9122 89.7599 16.9122 -305.466 GPRESSURE: 654450 -200.877 -221.583 12.8142 -425.684 84.357 19.3049 50.7533 -109.215 -124.483 PRESSAVG: 654450 -0.607267 -178.333 -65.7428 -178.333 -23.0131 3.08493 -65.7428 3.08493 29.1622 GPRESSAVG: 654450 -19.143 -185.085 -70.4159 -168.547 -10.0152 -5.99776 -71.5781 1.7041 33.6847 ENERGY: 654450 2891.7950 12424.7800 6576.1254 259.8058 -120772.7876 1437.0597 0.0000 0.0000 31956.4046 -65226.8169 311.1867 -65003.8322 -65008.5034 310.4750 -107.7342 -80.3340 458940.3687 1.8473 1.5088 PRESSURE: 654500 114.452 155.135 138.125 155.135 206.577 -249.316 138.125 -249.316 353.049 GPRESSURE: 654500 120.49 122.02 218.252 73.4307 294.492 -293.205 177.071 -91.2107 337.577 PRESSAVG: 654500 -131.447 -49.1329 60.4152 -49.1329 57.8504 -37.4067 60.4152 -37.4067 108.072 GPRESSAVG: 654500 -125.329 -53.1788 57.5392 -51.7029 57.6659 -23.872 55.7013 -50.2183 103.261 TIMING: 654500 CPU: 4308.92, 0.0282456/step Wall: 4308.92, 0.0282456/step, 0.764986 hours remaining, 81613 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: 654500 2906.0178 12534.5347 6599.8757 267.2293 -120771.5522 1473.1980 0.0000 0.0000 31905.1475 -65085.5491 310.6876 -64864.0457 -64863.3941 311.7608 224.6925 250.8527 458994.6008 11.4919 11.8660 PRESSURE: 654550 -180.517 -363.532 138.237 -363.532 110.565 -59.1197 138.237 -59.1197 -449.072 GPRESSURE: 654550 -262.424 -383.33 208.54 -211.694 154.35 -58.3871 191.89 -88.2931 -363.274 PRESSAVG: 654550 -46.2262 -12.1713 -63.0468 -12.1713 -55.9303 -58.7914 -63.0468 -58.7914 -18.6842 GPRESSAVG: 654550 -46.3781 -6.3633 -53.7358 -20.9903 -58.3901 -59.6332 -62.8649 -50.5409 -16.6483 ENERGY: 654550 2853.7936 12544.6392 6621.2314 253.3253 -120275.4324 1199.7441 0.0000 0.0000 31706.7324 -65095.9665 308.7554 -64875.4148 -64873.9015 311.1888 -173.0080 -157.1162 460685.3621 -40.2803 -40.4721 PRESSURE: 654600 89.3047 277.203 100.586 277.203 -481.69 84.0972 100.586 84.0972 193.547 GPRESSURE: 654600 154.853 200.322 33.0947 217.199 -510.591 -22.0513 40.8888 165.691 216.4 PRESSAVG: 654600 49.2575 12.8485 118.643 12.8485 37.6601 14.6912 118.643 14.6912 18.7384 GPRESSAVG: 654600 49.9798 14.7791 108.913 19.446 35.5984 20.3956 123.941 7.34829 25.1269 ENERGY: 654600 2851.4106 12366.6044 6553.2774 268.9409 -120575.2678 1268.7399 0.0000 0.0000 32027.0233 -65239.2713 311.8744 -65018.0540 -65017.9739 311.3716 -66.2794 -46.4460 460679.8055 35.2187 36.9017 PRESSURE: 654650 199.622 12.138 -46.2994 12.138 58.2124 21.6882 -46.2994 21.6882 124.488 GPRESSURE: 654650 330.874 181.877 -113.888 26.9755 42.3572 -16.6588 146.607 61.2618 34.6773 PRESSAVG: 654650 -80.581 -5.01751 11.3806 -5.01751 -56.1652 -43.3383 11.3806 -43.3383 -119.608 GPRESSAVG: 654650 -79.5241 -8.54192 19.2125 -3.27048 -55.4902 -51.3248 -7.9366 -34.9914 -126.678 ENERGY: 654650 2870.1295 12437.2102 6519.4201 269.4314 -120747.4781 1510.0529 0.0000 0.0000 31751.4661 -65389.7678 309.1910 -65165.8331 -65177.9456 309.8337 127.4408 135.9696 459282.2939 -85.4513 -87.2309 PRESSURE: 654700 -124.071 80.456 -15.0291 80.456 195.79 146.974 -15.0291 146.974 211.069 GPRESSURE: 654700 19.2534 -11.3095 -77.6151 110.4 159.583 66.4451 -71.1347 145.928 182.462 PRESSAVG: 654700 -37.8599 75.0004 37.5132 75.0004 -30.9883 -2.97777 37.5132 -2.97777 87.5714 GPRESSAVG: 654700 -39.7311 80.4915 35.2238 76.8127 -35.7072 4.27819 53.9428 -9.0553 87.73 ENERGY: 654700 2809.0842 12373.5029 6585.5733 252.7322 -120692.9385 1384.9047 0.0000 0.0000 31966.4130 -65320.7283 311.2841 -65101.4663 -65097.7221 310.0211 94.2623 120.4326 459153.5096 6.2411 4.0972 PRESSURE: 654750 346.822 -72.064 -213.391 -72.064 313.499 -70.6748 -213.391 -70.6748 101.413 GPRESSURE: 654750 441.933 -8.73694 -244.485 39.8673 196.508 -60.8709 -189.412 -3.39266 160.01 PRESSAVG: 654750 -4.57546 -36.8617 -33.8205 -36.8617 -10.3066 73.2277 -33.8205 73.2277 47.7806 GPRESSAVG: 654750 -8.0656 -42.8361 -32.658 -29.1835 -5.77009 73.3486 -31.358 74.4765 47.0396 ENERGY: 654750 2857.8997 12378.9032 6576.4799 270.7748 -120942.8535 1653.4412 0.0000 0.0000 31897.6061 -65307.7487 310.6141 -65084.9558 -65092.0129 311.4238 253.9113 266.1504 459138.3930 10.9662 11.0680 PRESSURE: 654800 -22.3646 19.6276 99.2783 19.6276 -71.8666 149.983 99.2783 149.983 -602.988 GPRESSURE: 654800 7.47292 52.5341 204.728 156.667 -73.1447 90.8143 61.8159 53.1415 -521.065 PRESSAVG: 654800 -47.6313 -47.5399 -33.7392 -47.5399 72.0494 -82.4621 -33.7392 -82.4621 -22.4044 GPRESSAVG: 654800 -50.246 -42.2624 -29.8259 -47.5916 62.9033 -87.7785 -41.5476 -88.331 -13.8639 ENERGY: 654800 2852.7576 12513.3781 6602.9262 262.1872 -120877.3347 1481.1498 0.0000 0.0000 31862.6035 -65302.3323 310.2733 -65079.9251 -65084.5381 310.7699 -232.4063 -195.5789 459826.5070 0.6712 -0.4022 PRESSURE: 654850 182.863 -227.563 135.014 -227.563 -422.631 -247.637 135.014 -247.637 181.56 GPRESSURE: 654850 294.755 -269.347 111.731 -146.186 -376.976 -238.045 213.096 -307.025 164.444 PRESSAVG: 654850 -7.24613 -61.5538 -63.5359 -61.5538 -136.035 -49.0387 -63.5359 -49.0387 -41.5979 GPRESSAVG: 654850 -12.0848 -66.0135 -61.6183 -62.508 -120.626 -52.8112 -61.7516 -37.0354 -47.2728 ENERGY: 654850 2857.7277 12438.7953 6597.9428 267.5678 -120779.3065 1370.0922 0.0000 0.0000 31986.2839 -65260.8969 311.4776 -65043.5977 -65029.1839 310.4650 -19.4026 27.4076 459253.4880 -61.6264 -59.9945 PRESSURE: 654900 -471.048 -113.825 120.763 -113.825 459.291 -149.702 120.763 -149.702 -47.1716 GPRESSURE: 654900 -317.88 -109.235 127.728 -97.4788 332.132 -105.274 162.62 -105.192 -33.1622 PRESSAVG: 654900 -49.4696 -96.4266 14.1791 -96.4266 50.2365 48.3119 14.1791 48.3119 41.5941 GPRESSAVG: 654900 -49.8595 -100.51 14.4458 -85.6689 47.3175 45.6878 15.2683 45.1404 49.1591 ENERGY: 654900 2890.8480 12467.5514 6587.7867 257.5025 -120546.1549 1169.9241 0.0000 0.0000 31819.2594 -65353.2829 309.8512 -65130.8872 -65134.4483 311.4561 -19.6429 -6.3032 459761.1322 14.1203 15.5390 PRESSURE: 654950 347.785 32.7627 -219.214 32.7627 88.713 110.696 -219.214 110.696 136.495 GPRESSURE: 654950 471.231 23.7078 -236.95 -65.8156 101.675 55.4283 -180.837 54.9741 79.8695 PRESSAVG: 654950 46.4899 2.89301 -65.9859 2.89301 21.5548 18.1492 -65.9859 18.1492 -31.9219 GPRESSAVG: 654950 53.0425 8.37144 -69.3032 -11.6784 17.3135 19.1309 -66.284 17.0856 -37.5135 ENERGY: 654950 2824.6333 12551.2870 6568.9488 279.3753 -120991.6668 1467.5968 0.0000 0.0000 32018.9142 -65280.9114 311.7954 -65056.8552 -65066.5858 311.8336 190.9977 217.5919 458549.8038 12.0410 10.9475 PRESSURE: 655000 56.7414 -278.718 -329.275 -278.718 179.967 68.2196 -329.275 68.2196 -339.332 GPRESSURE: 655000 31.8353 -172.509 -225.464 -262.262 188.221 2.90448 -344.336 -74.6961 -192.895 PRESSAVG: 655000 69.0957 -107.035 -38.663 -107.035 141.948 52.266 -38.663 52.266 35.489 GPRESSAVG: 655000 63.9616 -114.474 -40.5164 -104.423 147.673 47.7389 -41.8208 57.4511 37.9619 TIMING: 655000 CPU: 4323.01, 0.0281819/step Wall: 4323.01, 0.0281819/step, 0.759345 hours remaining, 81690 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: 655000 2921.4277 12447.9428 6579.9642 283.0184 -121002.8173 1405.5092 0.0000 0.0000 32168.7664 -65196.1886 313.2546 -64971.3697 -64979.3074 312.5504 -34.2077 9.0539 459221.0991 82.1777 83.1989 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 655000 WRITING COORDINATES TO DCD FILE AT STEP 655000 WRITING COORDINATES TO RESTART FILE AT STEP 655000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 655000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 655050 75.233 -74.3195 -409.684 -74.3195 -212.116 -49.8921 -409.684 -49.8921 335.998 GPRESSURE: 655050 170.083 -79.0671 -332.79 -44.5296 -255.647 56.3725 -48.862 62.7728 351.071 PRESSAVG: 655050 6.76467 12.8832 25.3424 12.8832 -2.1857 -128.788 25.3424 -128.788 26.2796 GPRESSAVG: 655050 10.7442 18.3259 31.7128 20.2409 -1.77688 -127.862 31.8296 -130.36 29.8414 ENERGY: 655050 2852.3579 12502.3479 6544.5573 262.6642 -120684.5781 1342.2930 0.0000 0.0000 31877.0176 -65303.3401 310.4136 -65082.1121 -65072.5448 311.5939 66.3715 88.5026 459276.4337 10.2862 12.9362 PRESSURE: 655100 55.2052 59.3108 -142.307 59.3108 -390.662 -158.163 -142.307 -158.163 -274.847 GPRESSURE: 655100 56.4079 53.2068 -166.122 8.81272 -294.783 -241.504 17.2645 -213.26 -242.529 PRESSAVG: 655100 -40.6093 -121.417 -62.5388 -121.417 -35.3424 -55.9765 -62.5388 -55.9765 -131.184 GPRESSAVG: 655100 -39.646 -122.127 -57.0508 -121.909 -35.4577 -59.3422 -63.6386 -46.1672 -130.114 ENERGY: 655100 2905.6453 12588.0943 6532.8014 268.5719 -120899.8222 1199.2400 0.0000 0.0000 32278.6983 -65126.7711 314.3251 -64906.9857 -64896.8229 312.0661 -203.4348 -160.3012 458519.8423 -69.0451 -68.4058 PRESSURE: 655150 235.29 -89.1175 8.77464 -89.1175 22.7971 -93.7174 8.77464 -93.7174 -77.516 GPRESSURE: 655150 177.042 -154.073 43.8414 -104.699 196.201 -184.439 61.0371 -30.0425 -143.224 PRESSAVG: 655150 -19.5253 -123.889 15.6551 -123.889 -104.809 120.835 15.6551 120.835 -4.4445 GPRESSAVG: 655150 -23.8477 -137.08 7.94784 -125.717 -93.0321 122.196 17.6348 111.69 -8.16579 ENERGY: 655150 2881.9267 12498.9075 6584.7530 286.7686 -121045.5720 1541.1590 0.0000 0.0000 32058.7417 -65193.3155 312.1832 -64965.8242 -64983.3138 312.4778 60.1904 76.6730 459413.1517 -42.9264 -41.6819 PRESSURE: 655200 -472.644 -21.2055 86.2915 -21.2055 147.158 30.6362 86.2915 30.6362 -632.506 GPRESSURE: 655200 -351.831 115.903 139.43 112.816 73.2746 -97.7703 242.518 304.502 -552.577 PRESSAVG: 655200 23.3023 -33.9893 41.7825 -33.9893 47.1247 -30.4046 41.7825 -30.4046 -8.8463 GPRESSAVG: 655200 33.1415 -27.4228 44.1444 -38.8806 32.8927 -34.6132 35.0213 -17.0127 3.16125 ENERGY: 655200 2901.7550 12489.9727 6613.7042 257.4604 -121126.1604 1500.0621 0.0000 0.0000 31969.7604 -65393.4456 311.3167 -65168.3976 -65177.6817 311.0825 -319.3310 -277.0447 460160.7824 20.5269 23.0652 PRESSURE: 655250 364.246 248.07 262.324 248.07 -277.54 134.498 262.324 134.498 337.519 GPRESSURE: 655250 262.265 194.466 188.422 335.078 -114.838 -5.10066 190.087 220.126 362.109 PRESSAVG: 655250 -1.85551 97.2229 124.407 97.2229 -3.08492 38.292 124.407 38.292 -1.08674 GPRESSAVG: 655250 -0.252143 92.8838 129.159 93.5006 -0.935402 36.2574 120.611 30.6693 -3.54213 ENERGY: 655250 2823.7480 12371.5487 6591.2393 260.8166 -120729.6405 1458.9424 0.0000 0.0000 31757.1262 -65466.2194 309.2461 -65246.1195 -65237.6296 310.3765 141.4082 169.8453 460961.0082 -2.0091 -1.5766 PRESSURE: 655300 212.912 -19.8134 121.892 -19.8134 350.714 -155.568 121.892 -155.568 -221.161 GPRESSURE: 655300 227.013 -27.8249 -4.78361 -54.0365 401.397 -111.192 84.3092 -150.913 -188.665 PRESSAVG: 655300 -50.0446 -70.5862 134.589 -70.5862 -94.3754 -5.10133 134.589 -5.10133 58.5495 GPRESSAVG: 655300 -47.7766 -69.8689 117.927 -67.556 -91.4332 1.59133 128.041 -5.32436 58.1916 ENERGY: 655300 2855.7450 12512.5344 6565.2784 254.3693 -121151.6041 1585.7546 0.0000 0.0000 31964.5183 -65413.4040 311.2657 -65190.7469 -65193.3030 309.9272 114.1550 146.5818 460583.5161 -28.6235 -27.0061 PRESSURE: 655350 -296.255 -23.7946 -259.863 -23.7946 -540.89 109.952 -259.863 109.952 37.568 GPRESSURE: 655350 -259.663 83.3946 -179.091 -18.6869 -512.167 42.1031 -183.226 -16.0889 24.6809 PRESSAVG: 655350 -31.0126 102.532 14.0091 102.532 33.9239 -196.41 14.0091 -196.41 13.321 GPRESSAVG: 655350 -31.5789 102.738 14.8905 107.704 34.7037 -197.468 28.2422 -194.193 12.7356 ENERGY: 655350 2996.5840 12554.3260 6522.1867 256.5797 -120920.4792 1544.2357 0.0000 0.0000 31701.9432 -65344.6239 308.7088 -65120.9043 -65127.3763 311.3277 -266.5256 -249.0498 460625.2126 5.4108 5.2868 PRESSURE: 655400 -178.584 -184.493 -172.623 -184.493 185.534 79.8661 -172.623 79.8661 251.395 GPRESSURE: 655400 -119.13 -219.719 -63.3944 -152.335 218.947 125.682 -44.7094 19.2182 252.524 PRESSAVG: 655400 -62.8045 -66.2744 -51.9485 -66.2744 -16.3371 -28.2449 -51.9485 -28.2449 -17.4869 GPRESSAVG: 655400 -62.2553 -59.845 -44.2581 -81.3445 -20.8751 -32.1717 -62.5493 -32.6268 -22.6176 ENERGY: 655400 2846.5570 12524.2488 6534.7334 273.9188 -120868.5271 1311.2387 0.0000 0.0000 31928.4346 -65449.3957 310.9143 -65227.6914 -65223.5726 309.8512 86.1152 117.4469 460232.3442 -32.2095 -35.2493 PRESSURE: 655450 205.344 70.2296 178.332 70.2296 254.998 0.812934 178.332 0.812935 -343.067 GPRESSURE: 655450 226.595 57.7572 55.723 162.955 298.888 -29.3275 -10.9178 5.5618 -322.721 PRESSAVG: 655450 -31.7463 81.8929 13.3203 81.8929 55.621 -133.415 13.3203 -133.415 22.1861 GPRESSAVG: 655450 -21.0229 76.5689 -7.91875 88.8509 54.5797 -134.891 14.8635 -123.545 18.6095 ENERGY: 655450 2865.6871 12368.6043 6559.2895 263.0247 -120972.6671 1444.2763 0.0000 0.0000 32003.7447 -65468.0405 311.6477 -65247.5087 -65241.5171 310.5541 39.0917 67.5872 458522.1449 15.3536 17.3888 PRESSURE: 655500 -281.166 -155.691 195.079 -155.691 -183.4 -15.2971 195.079 -15.2971 312.593 GPRESSURE: 655500 -248.253 -62.1116 246.253 -238.362 -74.4517 48.3873 227.908 75.1576 268.841 PRESSAVG: 655500 -18.3483 41.0084 26.9768 41.0084 29.1106 62.0802 26.9768 62.0802 36.2859 GPRESSAVG: 655500 -18.4801 36.7513 24.5206 42.569 30.6355 73.4399 27.3153 61.0293 36.7712 TIMING: 655500 CPU: 4337.11, 0.0281952/step Wall: 4337.11, 0.0281952/step, 0.755788 hours remaining, 81613 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: 655500 2827.9600 12564.9277 6597.0213 260.1352 -120629.9989 1192.3640 0.0000 0.0000 31666.2120 -65521.3786 308.3608 -65298.9486 -65299.7527 310.0373 -50.6576 -17.9546 458408.3343 15.6827 16.3089 PRESSURE: 655550 -135.716 -208.426 -119.186 -208.426 -275.216 -113.888 -119.186 -113.888 -144.988 GPRESSURE: 655550 -76.8502 -265.056 -52.1206 -38.6558 -191.792 -167.64 41.7135 -149.911 -221.517 PRESSAVG: 655550 -46.332 -14.575 16.4775 -14.575 -132.866 72.4395 16.4775 72.4395 -25.4969 GPRESSAVG: 655550 -50.0934 -20.4139 17.089 -3.02548 -126.936 59.8493 6.62159 74.2165 -23.1262 ENERGY: 655550 2906.5879 12369.1811 6522.8109 273.9275 -120615.0093 1073.2564 0.0000 0.0000 31997.5891 -65471.6564 311.5877 -65251.7936 -65247.0322 309.5175 -185.3064 -163.3863 458904.7337 -68.2315 -66.7185 PRESSURE: 655600 -242.928 -246.923 -76.7171 -246.923 490.849 -5.25315 -76.7171 -5.25315 -65.2518 GPRESSURE: 655600 -130.929 -210.109 -134.38 -212.233 412.905 31.1345 -141.318 -56.0619 -48.1608 PRESSAVG: 655600 -35.0207 -60.7505 -27.0571 -60.7505 9.64927 -64.3859 -27.0571 -64.3859 96.4767 GPRESSAVG: 655600 -29.9213 -44.7326 -20.149 -61.5609 3.44006 -56.857 -25.2521 -66.3419 95.3671 ENERGY: 655600 2944.7524 12489.6747 6600.7019 270.4061 -120586.2546 1066.9541 0.0000 0.0000 31750.3484 -65463.4169 309.1801 -65239.2584 -65245.2715 310.0279 60.8897 77.9383 459017.9182 23.7017 22.9619 PRESSURE: 655650 228.892 -121.114 78.1844 -121.114 366.298 109.664 78.1844 109.664 -93.8405 GPRESSURE: 655650 306.824 -202.437 74.9653 -79.8881 341.659 42.1466 -19.7331 65.9597 -45.7234 PRESSAVG: 655650 -72.3224 -138.418 -27.9606 -138.418 104.109 -24.3248 -27.9606 -24.3248 -19.2505 GPRESSAVG: 655650 -75.3548 -165.034 -24.9076 -136.402 96.1525 -29.4683 -28.0441 -25.459 -7.12676 ENERGY: 655650 2901.2079 12439.9487 6566.7583 280.2540 -120946.0074 1388.1895 0.0000 0.0000 31911.5524 -65458.0965 310.7499 -65237.4950 -65231.7078 310.9546 167.1165 200.9200 457846.7909 4.1787 4.5570 PRESSURE: 655700 -119.655 -293.444 -335.218 -293.444 -311.551 -74.9801 -335.218 -74.9801 -330.802 GPRESSURE: 655700 -210.38 -422.575 -237.856 -230.306 -157.106 -244.327 -253.648 -128.053 -367.43 PRESSAVG: 655700 40.3783 -81.2405 60.2106 -81.2405 -49.584 -27.9055 60.2106 -27.9055 -18.3016 GPRESSAVG: 655700 44.6609 -82.2459 62.3369 -76.005 -44.4116 -34.3818 61.2712 -25.5012 -26.767 ENERGY: 655700 2939.8578 12487.8629 6632.9791 268.0154 -120540.9369 1058.6993 0.0000 0.0000 31730.7388 -65422.7834 308.9892 -65200.7465 -65199.5635 309.8551 -254.0025 -244.9720 459499.4114 -9.1691 -8.8392 PRESSURE: 655750 -105.607 181.835 27.8676 181.835 -562.433 -148.42 27.8676 -148.42 -437.264 GPRESSURE: 655750 -138.953 166.274 45.8968 211.677 -528.862 -30.4695 -23.9761 -223.527 -357.956 PRESSAVG: 655750 81.4456 -24.8513 29.4719 -24.8513 -59.6 -151.114 29.4719 -151.114 -59.6312 GPRESSAVG: 655750 76.1424 -18.1169 25.9942 -17.4611 -63.6598 -145.494 22.3803 -158.837 -54.026 ENERGY: 655750 2913.5220 12541.5743 6554.2600 265.1804 -120945.8406 1399.0642 0.0000 0.0000 31733.3064 -65538.9332 309.0142 -65314.6013 -65321.1928 310.8612 -368.4348 -341.9236 459460.5972 -12.5952 -13.8478 PRESSURE: 655800 -186.957 -233.877 55.561 -233.877 -83.6971 -58.6782 55.561 -58.6782 -360.071 GPRESSURE: 655800 -257.048 -180.013 58.8773 -186.395 24.3395 -166.735 36.2858 -53.0093 -362.208 PRESSAVG: 655800 -28.068 -76.7577 152.207 -76.7577 -23.3721 95.9594 152.207 95.9594 -7.57651 GPRESSAVG: 655800 -19.1447 -76.041 150.576 -86.0288 -24.9445 95.4483 162.404 104.116 -13.5269 ENERGY: 655800 2892.5935 12395.8231 6553.3607 274.4632 -120921.0720 1310.5707 0.0000 0.0000 31870.7858 -65623.4750 310.3529 -65402.8309 -65396.1151 310.0844 -210.2418 -198.3056 459823.0816 -19.6722 -19.2053 PRESSURE: 655850 213.52 114.815 160.359 114.815 179.34 88.1306 160.359 88.1306 218.514 GPRESSURE: 655850 282.637 52.3057 170.306 121.829 263.943 245.937 249.032 40.6708 119.792 PRESSAVG: 655850 -26.9471 -85.1912 34.1226 -85.1912 37.2364 61.0812 34.1226 61.0812 -65.3175 GPRESSAVG: 655850 -36.3936 -81.823 38.4986 -69.9375 31.2367 61.2326 31.9079 57.1867 -57.6619 ENERGY: 655850 2839.6436 12547.6815 6556.3740 261.8652 -121310.5448 1641.4616 0.0000 0.0000 31869.2914 -65594.2275 310.3384 -65368.8169 -65381.4326 309.7890 203.7915 222.1240 458314.1766 -18.3427 -20.9396 PRESSURE: 655900 -207.736 -121.481 177.767 -121.481 -213.685 34.1083 177.767 34.1083 139.715 GPRESSURE: 655900 -48.585 -104.538 53.8865 -41.2189 -306.306 109.499 271.691 -59.7265 129.013 PRESSAVG: 655900 27.2292 -59.6044 89.9599 -59.6044 -10.4592 35.1311 89.9599 35.1311 78.8133 GPRESSAVG: 655900 27.885 -63.8914 93.2487 -64.7749 -4.16813 31.5044 76.7824 42.2158 73.2023 ENERGY: 655900 2954.0320 12566.3844 6558.5730 258.1048 -121000.2539 1342.1541 0.0000 0.0000 31767.2566 -65553.7491 309.3448 -65331.9115 -65331.4443 309.5631 -93.9018 -75.2927 458354.2681 31.8611 32.3064 PRESSURE: 655950 470.921 -66.8778 301.362 -66.8778 282.133 79.8755 301.362 79.8755 732.092 GPRESSURE: 655950 515.633 -202.087 340.252 -49.098 291.792 6.6256 345.467 11.895 709.394 PRESSAVG: 655950 17.88 -72.751 -58.2171 -72.751 -11.4844 -4.86647 -58.2171 -4.86647 -61.8744 GPRESSAVG: 655950 20.2298 -66.1012 -53.9019 -71.9837 -15.5425 -3.9501 -51.8148 -6.63538 -63.0727 ENERGY: 655950 2848.4592 12510.3255 6583.3573 255.9965 -121140.3799 1510.9850 0.0000 0.0000 31887.6378 -65543.6187 310.5170 -65319.9726 -65324.5256 309.9370 495.0486 505.6062 457792.4806 -18.4930 -19.4618 WRITING COORDINATES TO DCD FILE AT STEP 656000 WRITING COORDINATES TO RESTART FILE AT STEP 656000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 656000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 656000 -242.416 -246.844 42.7775 -246.844 -203.443 61.4127 42.7775 61.4127 -48.7739 GPRESSURE: 656000 -247.21 -367.514 140.699 -99.5346 -145.783 82.0114 -86.4456 -95.6993 -63.8272 PRESSAVG: 656000 48.0392 -22.5177 135.591 -22.5177 25.5654 -39.4758 135.591 -39.4758 70.8931 GPRESSAVG: 656000 41.4079 -28.4618 135.54 -23.6212 28.9169 -53.5766 123.184 -38.3176 76.1162 TIMING: 656000 CPU: 4351.42, 0.0286208/step Wall: 4351.42, 0.0286208/step, 0.763221 hours remaining, 81745 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: 656000 2896.9815 12437.2222 6589.8287 276.0959 -121055.8464 1340.5367 0.0000 0.0000 31944.2808 -65570.9006 311.0686 -65349.8285 -65341.2000 310.2166 -164.8776 -152.2736 458348.1209 48.1659 48.8136 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 656000 PRESSURE: 656050 -236.502 -246.157 -55.6079 -246.157 147.782 -51.9538 -55.6079 -51.9538 -13.0297 GPRESSURE: 656050 -153.914 -118.627 -47.5169 -209.078 176.297 6.25774 15.5015 25.8837 -10.8735 PRESSAVG: 656050 -119.43 122.144 58.986 122.144 5.04413 -127.524 58.986 -127.524 -66.1876 GPRESSAVG: 656050 -122.458 129.842 61.0162 116.513 11.127 -120.296 53.0867 -125.323 -68.9552 ENERGY: 656050 2840.9961 12453.0157 6560.6751 238.5375 -120698.7892 1378.1379 0.0000 0.0000 31685.6476 -65541.7794 308.5501 -65316.6252 -65328.9909 310.3006 -33.9166 3.8366 458950.5675 -60.1913 -60.0953 PRESSURE: 656100 -7.90867 -11.0836 -174.681 -11.0836 -326.865 131.01 -174.681 131.01 -73.0904 GPRESSURE: 656100 79.3041 74.9369 -162.953 -47.6769 -354.818 150.609 -99.3917 66.1616 -66.2223 PRESSAVG: 656100 71.555 -164.906 -19.9007 -164.906 12.6576 -25.7896 -19.9007 -25.7896 41.6593 GPRESSAVG: 656100 73.9599 -163.777 -24.3649 -160.162 11.5596 -16.516 -12.0267 -24.9718 41.9824 ENERGY: 656100 2830.3386 12360.8275 6588.5235 251.0294 -120688.7882 1367.2603 0.0000 0.0000 31792.1742 -65498.6347 309.5874 -65280.3315 -65267.7685 309.9842 -135.9546 -113.9122 458148.0748 41.9573 42.5006 PRESSURE: 656150 49.173 -18.113 23.7661 -18.113 -152.201 155.181 23.7661 155.181 -295.851 GPRESSURE: 656150 -30.0843 16.6262 22.9761 37.2678 -142.243 107.127 82.7329 133.843 -146.347 PRESSAVG: 656150 71.4088 90.0419 -5.47248 90.0419 -28.2215 48.1156 -5.47248 48.1156 37.3954 GPRESSAVG: 656150 66.9101 89.2207 -4.50544 83.9425 -25.005 33.0086 -11.9751 48.3314 33.1555 ENERGY: 656150 2880.4570 12411.6497 6591.3599 258.0124 -120762.8103 1279.1832 0.0000 0.0000 31769.5106 -65572.6374 309.3667 -65350.9168 -65354.3527 309.6701 -132.9594 -106.2247 459189.9891 26.8609 25.0202 PRESSURE: 656200 245.577 237.206 -137.259 237.206 -107.616 -4.37843 -137.259 -4.37843 343.853 GPRESSURE: 656200 220.365 55.7575 -85.0812 107.044 -12.8787 -15.7489 -4.22101 63.1679 322.713 PRESSAVG: 656200 -43.6981 5.91274 77.0494 5.91274 -35.0394 52.6416 77.0494 52.6416 9.20002 GPRESSAVG: 656200 -37.8689 0.543384 75.6252 16.0127 -43.0609 54.506 74.4399 58.6304 10.4069 ENERGY: 656200 2844.9069 12474.6841 6563.7411 281.4121 -121202.9207 1549.7707 0.0000 0.0000 31874.4500 -65613.9559 310.3886 -65395.1995 -65388.7525 310.2773 160.6043 176.7331 457763.9232 -23.1792 -23.5076 PRESSURE: 656250 -57.8802 269.378 36.2268 269.378 -310.444 -568.531 36.2268 -568.531 -511.098 GPRESSURE: 656250 -4.25981 313.966 -1.53005 242.426 -205.504 -476.962 28.6998 -262.033 -592.683 PRESSAVG: 656250 -32.5086 40.5468 -35.8522 40.5468 -10.6032 -48.9478 -35.8522 -48.9478 38.2619 GPRESSAVG: 656250 -26.7951 35.095 -38.5547 40.3827 -18.5338 -45.9526 -34.4073 -52.5228 34.8474 ENERGY: 656250 2893.8027 12331.7436 6536.4440 255.4199 -120659.9575 1207.4768 0.0000 0.0000 31892.6575 -65542.4130 310.5659 -65323.8650 -65317.5660 310.3291 -293.1408 -267.4825 458765.0763 -1.6166 -3.4938 PRESSURE: 656300 67.1651 237.672 20.8174 237.672 -399.201 -65.0565 20.8174 -65.0565 -233.581 GPRESSURE: 656300 96.1736 184.344 -32.1678 72.1503 -372.915 106.274 6.59807 19.6732 -210.084 PRESSAVG: 656300 111.079 -151.944 111.673 -151.944 -131.711 -23.2307 111.673 -23.2307 38.1376 GPRESSAVG: 656300 103.2 -130.965 115.833 -163.252 -128.495 -8.65934 115.946 -32.4578 39.2962 ENERGY: 656300 2831.9780 12382.3391 6555.1860 268.5172 -120745.2574 1302.5085 0.0000 0.0000 31908.9259 -65495.8028 310.7243 -65273.2706 -65283.2139 310.4747 -188.5391 -162.2751 458275.7958 5.8352 4.6671 PRESSURE: 656350 218.842 280.781 -97.2708 280.781 617.183 -180.537 -97.2708 -180.537 355.077 GPRESSURE: 656350 297.097 267.983 -161.082 269.743 638.531 -315.874 -56.4011 -225.583 364.153 PRESSAVG: 656350 -9.51947 94.7752 -61.7342 94.7752 59.8203 -144.853 -61.7342 -144.853 36.5084 GPRESSAVG: 656350 -10.4657 89.8171 -62.6329 97.5888 59.4514 -153.157 -70.721 -141.157 35.5081 ENERGY: 656350 2925.5797 12312.4607 6596.7189 238.3607 -121270.3390 1715.6191 0.0000 0.0000 31924.5705 -65557.0293 310.8767 -65335.6842 -65333.1142 310.7058 397.0340 433.2602 457458.4771 28.9364 28.1646 PRESSURE: 656400 108.359 -174.998 -142.326 -174.998 -179.458 97.7975 -142.326 97.7975 -16.4655 GPRESSURE: 656400 40.8831 -106.456 -136.87 -360.169 -69.4612 176.627 -14.7334 186.647 -21.2427 PRESSAVG: 656400 29.3685 16.4117 -72.9961 16.4117 52.1763 -178.096 -72.9961 -178.096 -57.6772 GPRESSAVG: 656400 26.2853 13.382 -68.8694 5.08189 54.1414 -181.949 -65.8787 -171.717 -53.6909 ENERGY: 656400 2780.5789 12388.9930 6610.7023 265.4500 -120731.4445 1258.4050 0.0000 0.0000 31774.3167 -65652.9985 309.4135 -65434.1409 -65423.3970 309.8128 -29.1881 -16.6070 459206.2929 7.9559 8.9119 PRESSURE: 656450 -20.1603 -127.1 81.2352 -127.1 -154.14 -337.633 81.2352 -337.633 46.7071 GPRESSURE: 656450 212.005 -179.51 -101.381 -65.2785 -219.657 -327.513 -54.5922 -161.316 3.15564 PRESSAVG: 656450 38.3783 -8.08221 91.0145 -8.08221 -36.9348 25.5862 91.0145 25.5862 56.8869 GPRESSAVG: 656450 51.3383 -15.4138 80.2503 2.90204 -37.3643 43.5415 81.9842 30.3602 50.5499 ENERGY: 656450 2912.3824 12350.0795 6540.1583 244.6659 -121003.8968 1548.2046 0.0000 0.0000 31698.8064 -65709.5996 308.6782 -65487.0336 -65495.2154 308.7285 -42.5312 -1.4987 458031.6495 19.4435 21.5080 PRESSURE: 656500 112.646 227.284 2.72092 227.284 -151.113 6.62802 2.72092 6.62802 -323.06 GPRESSURE: 656500 140.988 89.8489 80.5024 146.109 -181.8 -116.401 79.1381 31.4408 -258.627 PRESSAVG: 656500 12.083 37.306 44.8029 37.306 -5.1695 -209.677 44.8029 -209.677 66.0138 GPRESSAVG: 656500 20.7067 40.6934 49.6103 30.2748 -6.35822 -223.222 47.1136 -212.574 68.578 TIMING: 656500 CPU: 4365.61, 0.0283798/step Wall: 4365.61, 0.0283798/step, 0.752852 hours remaining, 81612 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: 656500 2873.9274 12328.0498 6578.3341 240.2719 -120962.5547 1304.5984 0.0000 0.0000 31862.8472 -65774.5259 310.2756 -65552.8252 -65559.1383 309.8487 -120.5090 -99.8131 458075.7573 24.3091 27.6422 PRESSURE: 656550 -175.46 138.181 180.227 138.181 -278.398 -329.615 180.227 -329.615 210.346 GPRESSURE: 656550 -198.544 239.233 254.436 200.623 -161.671 -323.165 128.809 -363.721 208.75 PRESSAVG: 656550 4.64089 30.1076 125.873 30.1076 129.614 -106.109 125.873 -106.109 45.7264 GPRESSAVG: 656550 5.00479 28.0278 136.539 31.5658 129.384 -102.046 122.759 -97.4489 46.866 ENERGY: 656550 2803.6939 12424.6095 6551.1405 265.2085 -120858.8054 1256.3560 0.0000 0.0000 31720.3378 -65837.4592 308.8879 -65619.0797 -65614.0390 308.8914 -81.1707 -50.4883 457910.2492 59.9938 60.4182 PRESSURE: 656600 140.107 33.0162 185.954 33.0162 113.724 -111.05 185.954 -111.05 -217.211 GPRESSURE: 656600 143.849 -35.3573 126.078 76.9654 100.186 -28.5183 85.5145 -167.315 -131.048 PRESSAVG: 656600 -39.1896 -24.0817 45.925 -24.0817 -9.26806 -100.325 45.925 -100.325 -21.7291 GPRESSAVG: 656600 -48.5766 -20.1722 41.8281 -19.7773 -3.65285 -93.2478 42.7782 -101.426 -17.6724 ENERGY: 656600 2876.2392 12392.3978 6569.3337 287.2127 -120754.2398 1211.0393 0.0000 0.0000 31522.0847 -65895.9322 306.9573 -65678.8552 -65671.1835 308.3226 12.2066 37.6621 457864.6799 -23.3956 -23.3006 PRESSURE: 656650 -268.581 58.3077 -101.128 58.3077 -247.002 -38.2666 -101.128 -38.2666 -219.384 GPRESSURE: 656650 -207.076 105.497 89.5303 15.5305 -302.392 -3.91014 8.7458 103.795 -157.849 PRESSAVG: 656650 32.9809 42.6021 -77.0023 42.6021 31.1605 1.90708 -77.0023 1.90708 61.5393 GPRESSAVG: 656650 33.7563 30.3634 -75.8409 44.2857 21.5724 -7.29382 -74.6744 -3.20289 67.5155 ENERGY: 656650 2840.1670 12367.6581 6595.9974 259.1720 -120786.3873 1271.6535 0.0000 0.0000 31607.4713 -65844.2680 307.7888 -65627.0986 -65620.4836 308.7335 -244.9891 -222.4390 458023.8660 41.8936 40.9481 PRESSURE: 656700 470.564 25.221 -251.608 25.221 35.6387 -270.044 -251.608 -270.044 60.6551 GPRESSURE: 656700 486.069 6.67407 -146.062 67.9242 123.781 -35.2492 -199.148 -337.1 64.1531 PRESSAVG: 656700 97.8216 48.6522 109.778 48.6522 -65.4358 -173.556 109.778 -173.556 7.48384 GPRESSAVG: 656700 99.1876 39.8487 110.106 55.1541 -59.7973 -166.349 114.64 -173.666 1.77557 ENERGY: 656700 2767.3000 12512.3022 6553.0828 257.3485 -121383.8010 1688.2731 0.0000 0.0000 31761.8127 -65843.6817 309.2918 -65621.6914 -65631.6118 308.8209 188.9526 224.6677 458346.8158 13.2899 13.7220 PRESSURE: 656750 -167.614 -180.299 5.15287 -180.299 -149.749 3.29646 5.15287 3.29646 -217.419 GPRESSURE: 656750 -156.958 -41.2416 74.5306 -264.964 -105.124 -71.5003 -76.3356 40.6827 -228.637 PRESSAVG: 656750 23.8093 40.794 -125.654 40.794 75.3677 -62.1739 -125.654 -62.1739 65.1529 GPRESSAVG: 656750 23.5921 59.7848 -112.081 29.9107 80.6364 -65.2965 -144.885 -78.781 58.0187 ENERGY: 656750 2837.1994 12330.2974 6534.7289 260.2760 -121194.6314 1441.2077 0.0000 0.0000 31953.8765 -65837.0455 311.1621 -65616.4882 -65617.7004 310.2192 -178.2606 -163.5727 458970.1450 54.7767 54.0824 PRESSURE: 656800 113.065 -104.522 493.83 -104.522 -328.279 123.5 493.83 123.5 -122.809 GPRESSURE: 656800 116.686 -14.5402 455.851 -294.791 -320.307 49.2337 502.078 214.694 -57.442 PRESSAVG: 656800 -50.9856 -44.4383 92.2703 -44.4383 -9.20278 -42.0895 92.2703 -42.0895 15.1306 GPRESSAVG: 656800 -49.3793 -50.2796 93.7606 -51.2139 -20.4227 -43.3827 91.4986 -33.6057 22.075 ENERGY: 656800 2908.7160 12429.2896 6537.1077 259.6230 -121152.9700 1564.3061 0.0000 0.0000 31771.7744 -65682.1531 309.3888 -65460.7625 -65466.3235 310.4410 -112.6744 -87.0211 459385.7276 -15.0192 -15.9090 PRESSURE: 656850 -404.086 -66.125 -9.04612 -66.125 207.422 -248.002 -9.04612 -248.002 -158.403 GPRESSURE: 656850 -362.734 54.4388 202.571 -16.1508 177.495 -93.3183 -277.984 -192.303 -103.592 PRESSAVG: 656850 81.3474 -30.7575 -10.8646 -30.7575 83.3591 -56.0131 -10.8646 -56.0131 37.8193 GPRESSAVG: 656850 79.1421 -20.7104 -16.973 -37.2342 91.5307 -64.0638 -7.38283 -56.7336 32.4699 ENERGY: 656850 2872.9286 12417.2515 6543.8357 244.9559 -120958.8234 1378.2401 0.0000 0.0000 31770.1424 -65731.4694 309.3729 -65510.3734 -65511.5906 309.4921 -118.3559 -96.2769 458952.6518 67.5086 67.7142 PRESSURE: 656900 -59.4 -289.146 -227.74 -289.146 251.329 78.2394 -227.74 78.2394 271.306 GPRESSURE: 656900 -113.513 -202.429 -106.907 -278.66 312.245 -23.5879 -202.806 169.104 339.128 PRESSAVG: 656900 -57.1858 -109.335 -11.2689 -109.335 -71.3924 -13.3491 -11.2689 -13.3491 61.1113 GPRESSAVG: 656900 -52.2595 -112.5 1.35439 -102.322 -67.4418 -6.71648 -13.0979 -8.69169 59.2339 ENERGY: 656900 2872.7417 12270.4847 6566.5106 263.7804 -120972.7385 1474.3676 0.0000 0.0000 31730.0590 -65794.7944 308.9826 -65574.1213 -65572.4182 308.8319 154.4117 179.2870 458175.5907 -22.4890 -20.1558 PRESSURE: 656950 -181.719 -29.0051 -414.65 -29.0051 138.809 -42.8058 -414.65 -42.8058 -6.99087 GPRESSURE: 656950 -147.939 -105.608 -443.312 49.926 207.419 -58.6291 -443.738 -170.185 -21.2321 PRESSAVG: 656950 -79.2968 -72.6384 -6.35079 -72.6384 3.48331 -55.0712 -6.35079 -55.0712 -40.4902 GPRESSAVG: 656950 -77.3241 -78.8346 -18.0037 -71.0902 -0.857625 -64.9173 -0.145014 -65.6727 -39.7603 ENERGY: 656950 2898.4108 12379.6073 6575.9112 279.7632 -121067.8545 1449.3691 0.0000 0.0000 31671.8737 -65812.9192 308.4160 -65586.6365 -65606.1627 308.7592 -16.6338 12.7490 457774.5237 -38.7679 -39.3140 WRITING COORDINATES TO DCD FILE AT STEP 657000 WRITING COORDINATES TO RESTART FILE AT STEP 657000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 657000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 657000 80.6873 -244.278 -182.681 -244.278 251.851 -181.009 -182.681 -181.009 -421.778 GPRESSURE: 657000 3.96184 -277.03 -218.568 -207.337 271.912 -71.5352 -113.495 -101.472 -313.841 PRESSAVG: 657000 78.1565 -91.2833 3.79593 -91.2833 49.246 -212.308 3.79593 -212.308 -2.98948 GPRESSAVG: 657000 81.4664 -89.2053 1.94131 -104.724 46.171 -203.615 -7.57075 -202.3 -2.59598 TIMING: 657000 CPU: 4380.04, 0.0288719/step Wall: 4380.04, 0.0288719/step, 0.761896 hours remaining, 81640 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: 657000 2936.0738 12476.2925 6536.4986 255.5615 -121231.7548 1410.3221 0.0000 0.0000 31848.9999 -65768.0063 310.1408 -65546.7708 -65546.0813 309.6187 -29.7465 -12.6558 457318.3236 41.4710 41.6805 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 657000 PRESSURE: 657050 283.147 -218.723 -11.9758 -218.723 132.897 11.6646 -11.9758 11.6646 640.076 GPRESSURE: 657050 233.364 -70.6854 -39.9775 -222.292 322.024 -17.4649 44.3889 -126.773 593.268 PRESSAVG: 657050 -6.78782 -44.3308 66.4405 -44.3308 -27.7257 -108.224 66.4405 -108.224 32.7518 GPRESSAVG: 657050 -10.5942 -49.4228 58.7094 -33.2059 -24.4135 -109.843 78.5993 -115.162 36.4543 ENERGY: 657050 2832.2934 12486.4361 6557.3563 257.8981 -121133.0698 1551.6796 0.0000 0.0000 31814.9682 -65632.4383 309.8094 -65412.2328 -65408.8519 309.8501 352.0399 382.8851 456965.1004 -0.5872 0.4822 PRESSURE: 657100 56.0521 200.439 68.8483 200.439 -454.932 -275.734 68.8483 -275.734 -68.6124 GPRESSURE: 657100 44.2071 110.146 118.441 68.8144 -429.274 -185.8 72.3923 -185.643 -17.061 PRESSAVG: 657100 23.6636 -22.5466 60.4429 -22.5466 1.62322 -82.2263 60.4429 -82.2263 0.367683 GPRESSAVG: 657100 20.8212 -25.3995 81.5234 -38.861 -1.26787 -74.4906 45.894 -91.2297 5.27617 ENERGY: 657100 2870.4559 12473.3036 6601.5098 244.5076 -120860.4646 1172.5844 0.0000 0.0000 31932.3284 -65565.7747 310.9522 -65344.9666 -65342.1550 309.6153 -155.8307 -134.0425 457349.1743 8.5515 8.2765 PRESSURE: 657150 55.7968 -20.267 13.0264 -20.267 151.875 -234.062 13.0264 -234.062 -69.9701 GPRESSURE: 657150 195.345 -122.36 -54.2943 108.851 228.316 -378.743 -76.5752 -81.6925 -160.281 PRESSAVG: 657150 34.9379 -10.7406 -27.4046 -10.7406 -75.4604 -153.56 -27.4046 -153.56 -24.762 GPRESSAVG: 657150 38.4899 -26.1954 -32.478 7.69904 -75.5241 -162.001 -28.9353 -138.101 -30.9289 ENERGY: 657150 2905.4451 12443.2869 6598.8087 271.1977 -120643.0105 1096.5788 0.0000 0.0000 31818.2344 -65509.4588 309.8412 -65287.5044 -65288.7439 309.6470 45.9007 87.7931 456522.3344 -21.7615 -22.6544 PRESSURE: 657200 225.592 -224.271 149.304 -224.271 124.137 -351.934 149.304 -351.934 -53.6504 GPRESSURE: 657200 370.479 -117.516 29.8677 -175.085 184.692 -428.584 250.419 -300.317 -196.492 PRESSAVG: 657200 36.285 -107.617 5.85213 -107.617 33.7078 -195.552 5.85213 -195.552 20.8455 GPRESSAVG: 657200 40.4647 -99.0142 4.93916 -110.109 33.6118 -193.398 -1.69324 -202.678 12.3141 ENERGY: 657200 2860.1353 12507.7817 6590.5184 263.4052 -121123.2741 1470.1631 0.0000 0.0000 31879.0093 -65552.2612 310.4330 -65327.0968 -65338.7219 310.2232 98.6929 119.5596 455992.3963 30.2794 28.7969 PRESSURE: 657250 -119.741 325.211 83.1083 325.211 477.741 -126.397 83.1083 -126.397 257.123 GPRESSURE: 657250 -65.5488 164.768 227.727 307.145 525.025 -214.641 148.233 68.3728 179.176 PRESSAVG: 657250 83.5873 19.9916 147.364 19.9916 -12.1409 -61.7495 147.364 -61.7495 23.8529 GPRESSAVG: 657250 78.6439 22.873 150.855 18.4936 -10.5528 -58.1065 153.413 -57.1429 24.5482 ENERGY: 657250 2870.3660 12478.0724 6628.6300 272.9265 -121235.3511 1441.4082 0.0000 0.0000 32125.3543 -65418.5936 312.8319 -65199.6240 -65186.9167 310.5718 205.0410 212.8840 456431.8734 31.7664 30.8798 PRESSURE: 657300 -47.5856 144.119 146.376 144.119 -581.945 102.782 146.376 102.782 -397.722 GPRESSURE: 657300 -39.7557 51.3871 96.1122 57.7928 -458.934 124.871 92.8492 27.2474 -457.577 PRESSAVG: 657300 3.95494 -79.3265 -50.338 -79.3265 37.6675 -25.9393 -50.338 -25.9393 -20.471 GPRESSAVG: 657300 3.17405 -92.5845 -57.7001 -84.1369 39.028 -25.9035 -47.9981 -35.3191 -23.41 ENERGY: 657300 2861.3171 12446.8123 6592.7676 265.0228 -120715.7674 1204.9805 0.0000 0.0000 31800.7549 -65544.1122 309.6710 -65320.4777 -65325.8740 309.8522 -342.4175 -318.7555 457454.2527 7.0505 6.2640 PRESSURE: 657350 258.193 -81.5222 19.9717 -81.5222 377.875 43.4934 19.9717 43.4934 611.447 GPRESSURE: 657350 312.531 46.9364 40.4058 -139.3 370.56 34.2589 31.1309 75.8259 595.027 PRESSAVG: 657350 19.4919 -42.2232 -36.3193 -42.2232 -44.6409 25.9373 -36.3193 25.9373 20.1978 GPRESSAVG: 657350 25.7099 -24.1923 -29.8541 -49.0879 -44.5695 30.0173 -41.7417 33.7606 19.184 ENERGY: 657350 2833.6627 12486.7194 6582.3356 258.7159 -121117.8261 1602.1881 0.0000 0.0000 31840.7598 -65513.4446 310.0606 -65291.7958 -65289.0058 309.9308 415.8383 426.0394 457276.6979 -1.6504 0.1081 PRESSURE: 657400 -200.713 -227.35 363.371 -227.35 -389.717 -99.387 363.371 -99.387 -220.403 GPRESSURE: 657400 -303.618 -234.783 460.053 -198.765 -326.456 -229.772 373.774 -106.782 -97.3651 PRESSAVG: 657400 45.4705 7.06897 98.9457 7.06897 -9.30758 -58.8778 98.9457 -58.8778 11.1515 GPRESSAVG: 657400 41.7761 5.55138 97.9792 9.60179 -14.293 -62.9829 102.725 -68.2094 15.8016 ENERGY: 657400 2893.1839 12408.9690 6571.6936 251.7646 -120611.1229 1227.3604 0.0000 0.0000 31769.8562 -65488.2952 309.3701 -65269.4184 -65257.9874 310.3541 -270.2774 -242.4796 458527.6249 15.7715 14.4283 PRESSURE: 657450 -6.93964 -174.175 11.7647 -174.175 151.983 29.7108 11.7647 29.7108 733.245 GPRESSURE: 657450 -54.4707 -229.689 -0.574433 -185.174 375.913 -107.308 -157.637 27.9878 746.973 PRESSAVG: 657450 11.1385 14.9371 153.8 14.9371 74.2639 -110.092 153.8 -110.092 -65.9739 GPRESSAVG: 657450 10.0588 6.0458 158.086 19.1128 68.08 -117.409 151.743 -105.745 -57.1236 ENERGY: 657450 2815.1421 12288.9646 6567.4299 267.2816 -120677.9713 1255.2886 0.0000 0.0000 31895.9131 -65587.9514 310.5976 -65368.7625 -65359.6035 309.1269 292.7627 356.1387 457326.0800 6.4762 7.0051 PRESSURE: 657500 -43.5803 -193.245 -229.448 -193.245 393.453 -114.197 -229.448 -114.197 -81.5666 GPRESSURE: 657500 -44.2298 4.26466 -269.211 -113.105 313.285 -144.061 -328.377 -90.1626 30.7625 PRESSAVG: 657500 -22.4431 -31.7123 -73.3152 -31.7123 3.06766 51.6004 -73.3152 51.6004 -8.87913 GPRESSAVG: 657500 -18.8865 -34.1451 -80.0405 -23.5818 1.82199 63.7987 -82.1396 47.9754 -3.76732 TIMING: 657500 CPU: 4394.32, 0.0285544/step Wall: 4394.32, 0.0285544/step, 0.749552 hours remaining, 81611 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: 657500 2872.9341 12504.4014 6560.0426 260.5814 -120908.9819 1375.4404 0.0000 0.0000 31575.3395 -65760.2425 307.4759 -65533.3418 -65554.7806 308.7937 89.4355 99.9392 457476.6986 -9.4182 -6.9440 PRESSURE: 657550 59.0091 -19.507 -231.167 -19.507 236.479 35.7492 -231.167 35.7492 -319.565 GPRESSURE: 657550 46.8109 115.204 -143.789 59.6739 352.357 37.6299 -231.186 -58.2493 -321.6 PRESSAVG: 657550 26.2089 -87.6771 -71.1157 -87.6771 32.3248 -108.807 -71.1157 -108.807 20.6626 GPRESSAVG: 657550 26.4004 -93.063 -70.7517 -82.4309 37.0797 -123.374 -62.2201 -101.988 18.4392 ENERGY: 657550 2801.5430 12466.9804 6560.0173 278.5209 -120965.5035 1340.0414 0.0000 0.0000 31843.6250 -65674.7755 310.0885 -65450.4593 -65466.1473 308.3263 -8.0255 25.8558 458345.3545 26.3987 27.3064 PRESSURE: 657600 372.529 228.92 -432.861 228.92 -201.526 244.529 -432.861 244.529 313.972 GPRESSURE: 657600 366.49 92.1317 -380.463 316.491 -23.781 282.707 -289.174 200.937 227.502 PRESSAVG: 657600 -22.5004 -0.64858 -41.1905 -0.64858 19.0941 22.1054 -41.1905 22.1054 48.8311 GPRESSAVG: 657600 -19.5701 3.46527 -45.0496 -4.95229 24.6321 28.2852 -40.3719 21.563 41.1542 ENERGY: 657600 2848.3768 12481.0884 6580.0280 247.8841 -121129.1383 1508.2754 0.0000 0.0000 31727.9881 -65735.4974 308.9624 -65512.3484 -65521.2203 309.3584 161.6585 190.0702 459024.2697 15.1416 15.4054 PRESSURE: 657650 8.51715 -83.0862 74.7712 -83.0862 -318.975 17.3267 74.7712 17.3267 -750.962 GPRESSURE: 657650 -81.7406 -197.584 -125.416 -216.719 -397.852 28.7819 -12.4074 -51.9889 -538.39 PRESSAVG: 657650 0.204848 -147.848 19.2008 -147.848 10.5414 -49.8167 19.2008 -49.8167 -64.2773 GPRESSAVG: 657650 -6.70998 -138.803 13.9784 -161.909 4.59053 -48.2647 24.5859 -53.7617 -54.2391 ENERGY: 657650 2890.4961 12224.0704 6599.4424 273.0560 -120730.6053 1378.2232 0.0000 0.0000 31657.3706 -65707.9466 308.2747 -65487.3246 -65483.9640 309.0180 -353.8067 -339.3277 460324.2765 -17.8437 -18.7862 PRESSURE: 657700 76.9638 -267.565 -180.077 -267.565 378.692 -351.484 -180.077 -351.484 35.6085 GPRESSURE: 657700 201.53 -92.5093 -74.9796 -65.9092 374.931 -355.093 -160.623 -390.528 5.21059 PRESSAVG: 657700 92.2918 57.3922 -9.12138 57.3922 -37.5458 -65.183 -9.12138 -65.183 -6.89226 GPRESSAVG: 657700 96.0535 57.8318 -2.64586 67.4154 -39.7572 -62.894 -8.32668 -64.1297 -2.97473 ENERGY: 657700 2954.9481 12323.7366 6622.7045 257.4182 -121088.0444 1565.7796 0.0000 0.0000 31832.6991 -65530.7583 309.9821 -65307.8502 -65315.6672 308.9594 163.7549 193.8905 459384.4796 15.9512 17.7739 PRESSURE: 657750 55.575 -174.528 109.087 -174.528 97.5642 -68.4407 109.087 -68.4407 369.292 GPRESSURE: 657750 87.2134 -333.885 109.59 -87.0046 136.828 -31.7581 118.695 -75.5166 366.524 PRESSAVG: 657750 51.6893 18.842 -4.73487 18.842 20.427 -89.355 -4.73487 -89.355 -114.787 GPRESSAVG: 657750 52.323 12.4111 4.23694 23.3362 20.1278 -83.3063 -11.0154 -92.8345 -115.603 ENERGY: 657750 2875.7972 12477.1433 6606.3709 265.7698 -120833.4046 1294.8819 0.0000 0.0000 31751.0824 -65562.3591 309.1873 -65334.4070 -65363.3940 309.0318 174.1436 196.8552 459305.1935 -14.2236 -14.3839 PRESSURE: 657800 -291.595 117.209 87.6686 117.209 -49.0111 -262.003 87.6686 -262.003 -178.892 GPRESSURE: 657800 -323.413 102.496 80.1364 -7.0401 -89.1398 -264.951 116.635 -174.008 -38.2702 PRESSAVG: 657800 -73.5036 74.2697 52.3403 74.2697 -49.9461 -74.1093 52.3403 -74.1093 3.74601 GPRESSAVG: 657800 -78.6564 78.0302 44.7445 63.1276 -55.126 -70.8495 59.1891 -73.939 8.60622 ENERGY: 657800 2909.2832 12248.8191 6546.4728 275.4266 -120811.7334 1334.1047 0.0000 0.0000 31850.0766 -65647.5504 310.1513 -65428.5558 -65424.2152 308.6264 -173.1660 -150.2744 458741.6268 -39.9012 -41.7254 PRESSURE: 657850 0.247614 38.2784 31.4477 38.2784 21.6715 -42.5744 31.4477 -42.5744 -66.525 GPRESSURE: 657850 31.8 54.6701 35.423 62.0364 65.0844 -108.815 86.4224 -5.21488 -66.7634 PRESSAVG: 657850 43.4191 -28.0757 19.8358 -28.0757 -51.8062 -71.2382 19.8358 -71.2382 15.5614 GPRESSAVG: 657850 40.2415 -30.3751 24.9925 -24.5525 -48.2367 -82.8334 15.8615 -72.4846 13.0813 ENERGY: 657850 2877.8804 12350.0148 6548.8867 248.5211 -120776.9868 1308.8617 0.0000 0.0000 31861.5383 -65581.2837 310.2629 -65364.2765 -65354.6997 308.6681 -14.8686 10.0403 458755.6887 2.3914 1.6954 PRESSURE: 657900 -609.516 -85.5663 94.5192 -85.5663 136.201 33.2722 94.5192 33.2722 -194.097 GPRESSURE: 657900 -491.847 -148.197 -103.471 -151.12 125.274 92.4724 73.4176 -19.9926 -260.182 PRESSAVG: 657900 38.6512 26.2824 -53.5708 26.2824 -48.3647 -144.657 -53.5708 -144.657 2.04313 GPRESSAVG: 657900 45.8544 33.7165 -58.283 12.7292 -49.8368 -141.23 -48.1429 -140.424 -8.57151 ENERGY: 657900 2911.4934 12427.5433 6571.0878 258.8111 -120911.3591 1444.0687 0.0000 0.0000 31818.1292 -65480.2256 309.8402 -65261.2394 -65257.4173 309.5369 -222.4708 -208.9184 458686.3608 -2.5568 -4.1846 PRESSURE: 657950 424.403 114.966 110.684 114.966 541.249 -34.8222 110.684 -34.8222 -123.465 GPRESSURE: 657950 246.253 63.2768 -77.1963 242.266 621.638 35.5477 90.0232 9.22946 17.7266 PRESSAVG: 657950 101.69 15.3381 -25.8139 15.3381 -8.47017 -104.712 -25.8139 -104.712 -14.2322 GPRESSAVG: 657950 97.282 6.53932 -21.5431 34.1203 -10.9289 -111.517 -34.5553 -102.507 -5.62669 ENERGY: 657950 2859.6455 12408.2004 6544.2294 271.6683 -120886.0291 1503.0763 0.0000 0.0000 31661.8254 -65637.3840 308.3181 -65418.1097 -65414.9416 309.3418 280.7291 295.2057 457721.8125 26.3293 26.9088 PRESSURE: 658000 -118.08 -154.103 -157.267 -154.103 -302.575 -130.604 -157.267 -130.604 -202.72 GPRESSURE: 658000 -174.807 -43.5524 -95.4319 -63.1072 -199.873 -158.921 -237.477 -100.634 -103.778 PRESSAVG: 658000 14.2072 -4.29565 -101.067 -4.29565 5.71692 25.5869 -101.067 25.5869 -5.48558 GPRESSAVG: 658000 3.95323 -11.5355 -101.088 -15.2189 11.8767 29.2052 -99.7872 24.0072 -5.44172 TIMING: 658000 CPU: 4408.39, 0.0281446/step Wall: 4408.39, 0.0281446/step, 0.734886 hours remaining, 81691 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: 658000 2905.7947 12235.0716 6537.0329 257.9088 -120815.5921 1262.6470 0.0000 0.0000 31821.2577 -65795.8794 309.8706 -65578.2174 -65570.4087 309.3916 -207.7919 -159.4862 458068.7321 4.8128 3.4627 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 658000 WRITING COORDINATES TO DCD FILE AT STEP 658000 WRITING COORDINATES TO RESTART FILE AT STEP 658000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 658000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 658050 -285.885 140.58 -257.25 140.58 18.0206 43.1551 -257.25 43.1551 -708.121 GPRESSURE: 658050 -257.001 68.9469 -245.771 286.212 -50.1798 -6.97068 -205.71 18.5895 -627.691 PRESSAVG: 658050 -1.87059 64.7697 0.610317 64.7697 -41.2427 57.3244 0.610317 57.3244 -28.4002 GPRESSAVG: 658050 4.36051 73.8894 6.60298 67.1434 -56.7619 59.826 2.84549 59.3728 -29.5046 ENERGY: 658050 2888.6792 12268.1698 6624.1746 255.4450 -120491.9352 961.1130 0.0000 0.0000 31668.3005 -65826.0530 308.3812 -65606.6810 -65606.1460 308.7574 -325.3284 -311.6237 458562.6647 -23.8378 -27.3020 PRESSURE: 658100 67.509 -178.18 21.2712 -178.18 232.06 -109.422 21.2712 -109.422 57.1757 GPRESSURE: 658100 141.724 -373.344 91.4055 -128.414 291.94 -35.5084 -0.659314 -109.767 14.9176 PRESSAVG: 658100 -102.705 5.82851 -68.5522 5.82851 125.775 29.558 -68.5522 29.558 27.8418 GPRESSAVG: 658100 -103.191 9.61557 -69.9243 -3.85321 128.351 17.2609 -59.6548 37.7155 22.2591 ENERGY: 658100 2848.2438 12372.9047 6584.9855 258.5146 -121043.2000 1318.4392 0.0000 0.0000 31902.8106 -65757.3015 310.6648 -65542.6456 -65525.5686 308.4012 118.9147 149.5273 457541.8455 16.9706 15.8063 PRESSURE: 658150 134.337 -31.452 343.149 -31.452 349.969 -118.523 343.149 -118.523 -297.773 GPRESSURE: 658150 149.581 42.5889 395.507 -98.5063 394.32 -43.3142 335.924 -174.22 -277.517 PRESSAVG: 658150 126.235 -4.60635 -23.8251 -4.60635 -22.3567 -128.353 -23.8251 -128.353 7.81888 GPRESSAVG: 658150 121.728 -6.34242 -25.0452 -14.1895 -21.3294 -129.658 -18.5913 -135.71 8.53303 ENERGY: 658150 2801.1038 12415.6961 6548.4227 249.4482 -120935.3373 1303.8404 0.0000 0.0000 31891.0781 -65725.7480 310.5505 -65504.6082 -65509.7896 309.4368 62.1775 88.7946 458182.6732 37.2324 36.3105 PRESSURE: 658200 311.864 -144.062 -138.693 -144.062 -29.665 57.774 -138.693 57.774 -171.47 GPRESSURE: 658200 282.433 -54.5511 -68.9853 -104.531 10.3804 -24.6616 -17.436 46.6794 -108.414 PRESSAVG: 658200 39.5785 -167.446 21.8369 -167.446 -20.1551 65.7264 21.8369 65.7264 -97.3208 GPRESSAVG: 658200 43.0288 -169.691 17.9595 -163.663 -21.7675 67.2254 20.4192 73.8231 -99.6113 ENERGY: 658200 2868.9108 12415.2954 6601.9835 250.5077 -121290.9817 1511.6589 0.0000 0.0000 31977.0598 -65665.5656 311.3878 -65444.0496 -65449.7247 309.8743 36.9096 61.4663 457829.5142 -25.9658 -26.1167 PRESSURE: 658250 113.136 -197.478 297.709 -197.478 4.23632 464.114 297.709 464.114 -212.825 GPRESSURE: 658250 141.426 -115.491 98.4864 -53.261 26.9568 430.959 152.718 240.684 -165.874 PRESSAVG: 658250 26.3473 -23.4913 101.274 -23.4913 57.3615 -80.685 101.274 -80.685 -25.9619 GPRESSAVG: 658250 30.1992 -29.2016 93.0048 -16.0604 52.1184 -76.3846 94.4534 -91.3492 -22.9446 ENERGY: 658250 2878.1834 12468.7948 6526.4874 260.5953 -121204.0029 1377.7606 0.0000 0.0000 32096.7006 -65595.4808 312.5529 -65376.2376 -65371.5704 310.7918 -31.8176 0.8361 457519.6084 19.2490 19.7910 PRESSURE: 658300 36.4974 -27.9147 -243.175 -27.9147 262.756 -109.747 -243.175 -109.747 -65.9468 GPRESSURE: 658300 146.978 -46.3444 -206.606 -120.994 313.766 -200.926 -192.591 35.7438 -141.609 PRESSAVG: 658300 -32.2892 88.745 -85.1886 88.745 -4.37897 41.03 -85.1886 41.03 -12.5689 GPRESSAVG: 658300 -34.1652 88.5976 -65.7726 89.6414 -8.00893 35.6456 -80.3556 51.3714 -12.1147 ENERGY: 658300 2839.9910 12479.0463 6528.3783 267.9490 -121037.9746 1417.4361 0.0000 0.0000 31957.8726 -65547.3013 311.2010 -65326.6965 -65325.0104 310.4735 77.7689 106.3786 458959.6357 -16.4124 -18.0963 PRESSURE: 658350 -300.047 -64.496 27.8023 -64.496 302.214 8.61585 27.8023 8.61585 96.7434 GPRESSURE: 658350 -233.442 -109.357 -74.4756 6.704 221.092 61.5105 214.048 75.7478 147.45 PRESSAVG: 658350 -106.332 40.7861 -128.165 40.7861 -35.3125 44.539 -128.165 44.539 -42.0262 GPRESSAVG: 658350 -104.613 35.973 -134.469 38.5984 -23.52 57.2973 -123.758 44.5398 -53.1818 ENERGY: 658350 2831.2172 12461.9551 6550.6438 277.3464 -121072.9919 1496.1811 0.0000 0.0000 31889.0933 -65566.5551 310.5312 -65348.5826 -65334.1568 309.8682 32.9700 45.0334 459104.8035 -61.2236 -60.4383 LDB: TIME 4425.96 LOAD: AVG 2.57573 MAX 2.71657 PROXIES: TOTAL 426 MAXPE 7 MAXPATCH 8 None 0.656637 LDB: TIME 4425.96 LOAD: AVG 2.57573 MAX 2.6216 PROXIES: TOTAL 446 MAXPE 9 MAXPATCH 9 Refine 0.656637 PRESSURE: 658400 662.451 66.4103 108.855 66.4103 103.442 203.303 108.855 203.303 9.77768 GPRESSURE: 658400 576.8 183.068 225.415 -10.6106 12.8063 143.731 -0.608475 219.55 213.01 PRESSAVG: 658400 82.1936 -29.9111 27.0855 -29.9111 91.8927 154.309 27.0855 154.309 57.3091 GPRESSAVG: 658400 83.3686 -22.2082 20.6135 -33.4696 78.3803 153.269 23.8463 154.49 66.5805 ENERGY: 658400 2844.4638 12334.1969 6583.5262 249.5772 -121193.6728 1461.4015 0.0000 0.0000 32054.2372 -65666.2700 312.1394 -65444.1976 -65442.4627 310.8581 258.5569 267.5388 458399.5807 77.1318 76.1098 PRESSURE: 658450 -811.246 -387.25 -114.276 -387.25 -147.971 -20.8398 -114.276 -20.8398 -374.775 GPRESSURE: 658450 -679.077 -363.254 -41.9087 -329.891 -60.3352 -13.5822 87.4125 69.9542 -538.939 PRESSAVG: 658450 -26.3741 73.2672 60.0585 73.2672 -39.0847 -90.7643 60.0585 -90.7643 -68.0729 GPRESSAVG: 658450 -31.8484 73.1943 64.3994 78.3672 -32.3443 -95.6755 63.8033 -84.8172 -67.0455 ENERGY: 658450 2948.7243 12428.7067 6621.6211 268.9641 -121030.5338 1244.5057 0.0000 0.0000 31806.0428 -65711.9692 309.7225 -65490.0756 -65490.3717 309.7041 -444.6637 -426.1169 458892.1376 -44.5105 -43.7461 PRESSURE: 658500 252.265 -64.7698 53.2293 -64.7698 44.5506 -23.8648 53.2293 -23.8648 87.5652 GPRESSURE: 658500 186.112 -49.6686 54.9419 -35.5822 79.9972 37.2802 5.66474 -142.115 138.93 PRESSAVG: 658500 72.4057 -88.3618 -16.4803 -88.3618 -31.3333 7.15929 -16.4803 7.15929 74.2662 GPRESSAVG: 658500 77.878 -73.1861 -12.8389 -103.317 -27.8953 12.3032 -15.7304 1.24008 66.0771 TIMING: 658500 CPU: 4422.63, 0.0284711/step Wall: 4422.63, 0.0284711/step, 0.739457 hours remaining, 81632 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: 658500 2848.8524 12368.7504 6543.5067 274.8508 -121303.8004 1521.1598 0.0000 0.0000 31916.5808 -65830.0996 310.7989 -65604.5011 -65617.0111 310.6512 128.1269 135.0132 457083.3085 38.4462 38.6866 PRESSURE: 658550 138.191 -38.6373 96.7859 -38.6373 -197.2 -118.766 96.7859 -118.766 -149.377 GPRESSURE: 658550 93.2303 -148.089 74.6348 19.2272 -149.568 -237.051 -62.3328 -175.951 -95.4348 PRESSAVG: 658550 106.199 -34.0169 -17.9732 -34.0169 12.2276 -124.59 -17.9732 -124.59 84.591 GPRESSAVG: 658550 104.929 -45.271 -6.60354 -26.7872 12.5938 -124.844 -25.7996 -121.913 85.943 ENERGY: 658550 2856.9255 12415.1116 6637.8278 258.2352 -121194.8995 1355.4207 0.0000 0.0000 31840.4247 -65830.9539 310.0573 -65609.9839 -65608.3732 309.5432 -69.4620 -50.5907 457631.8656 67.6726 67.8218 PRESSURE: 658600 -72.6564 -190.352 -129.452 -190.352 -113.446 8.65437 -129.452 8.65437 -174.785 GPRESSURE: 658600 80.0621 -101.295 -108.252 -114.98 -171.546 -30.2011 -94.4717 57.4983 -218.346 PRESSAVG: 658600 -10.9202 20.4002 75.5408 20.4002 22.4103 -17.4219 75.5408 -17.4219 35.123 GPRESSAVG: 658600 -6.71794 25.073 59.2579 31.2143 21.6314 -21.3629 85.4653 -26.6837 32.0589 ENERGY: 658600 2862.4628 12289.7832 6585.9072 246.5590 -120854.6245 1283.0668 0.0000 0.0000 31745.3019 -65841.5436 309.1310 -65617.6312 -65630.2985 309.5123 -120.2958 -103.2766 458374.4667 15.5377 15.6574 PRESSURE: 658650 107.29 55.4486 226.952 55.4486 127.416 28.1361 226.952 28.1361 -79.2857 GPRESSURE: 658650 112.851 104.475 139.312 81.6561 130.84 -25.9319 221.08 -108.788 -74.0937 PRESSAVG: 658650 25.2006 -16.148 -49.6007 -16.148 11.8764 -122.68 -49.6007 -122.68 36.4179 GPRESSAVG: 658650 26.5613 -19.4521 -52.9582 -11.6897 14.2041 -120.284 -54.3185 -117.234 30.561 ENERGY: 658650 2785.3374 12373.7784 6521.7563 246.2078 -121139.1802 1370.2570 0.0000 0.0000 31980.2235 -65861.6198 311.4186 -65642.1085 -65640.2486 309.2098 51.8068 56.5325 458167.9737 24.4983 23.7755 PRESSURE: 658700 521.796 131.211 20.0616 131.211 166.15 -92.1299 20.0616 -92.1299 -219.271 GPRESSURE: 658700 401.505 175.303 -71.1007 112.024 197.044 -83.2687 95.3753 -160.996 -25.18 PRESSAVG: 658700 65.3296 -48.8946 -56.2556 -48.8946 50.9798 -146.26 -56.2556 -146.26 13.7264 GPRESSAVG: 658700 61.1349 -46.0144 -52.3832 -60.5177 42.0271 -159.139 -56.5233 -137.579 23.9142 ENERGY: 658700 2775.7612 12426.0173 6612.7611 271.3709 -121005.6762 1481.0460 0.0000 0.0000 31668.0265 -65770.6933 308.3785 -65549.8919 -65553.0141 309.1502 156.2248 191.1232 458244.4699 43.3453 42.3587 PRESSURE: 658750 -540.264 -58.1784 138.834 -58.1784 -199.346 -151.441 138.834 -151.441 33.5415 GPRESSURE: 658750 -528.671 7.66468 219.083 -78.6023 -117.915 -112.142 179.121 -154.991 -29.878 PRESSAVG: 658750 9.29495 80.7386 50.0539 80.7386 68.2188 -161.895 50.0539 -161.895 -9.54188 GPRESSAVG: 658750 11.6782 90.6185 65.0229 70.3994 74.4641 -154.121 36.2925 -168.702 -19.7076 ENERGY: 658750 2887.1330 12475.5438 6628.8896 263.2350 -120732.1069 1174.1382 0.0000 0.0000 31693.4998 -65609.6675 308.6266 -65388.5760 -65393.1409 308.6506 -235.3564 -225.4879 459061.2887 22.6573 22.1449 PRESSURE: 658800 -136.753 -275.616 145.105 -275.616 71.949 -209.318 145.105 -209.318 65.5531 GPRESSURE: 658800 -168.506 -133.077 177.437 -452.748 4.19727 -291.538 4.01698 -345.46 234.139 PRESSAVG: 658800 45.0681 45.4859 -16.9057 45.4859 83.865 -199.171 -16.9057 -199.171 22.4223 GPRESSAVG: 658800 36.3636 20.1212 -20.4205 65.4945 84.6113 -214.151 -17.9321 -194.684 29.9171 ENERGY: 658800 2883.1216 12440.8001 6519.5179 265.7808 -121038.2049 1537.8041 0.0000 0.0000 31875.1300 -65516.0504 310.3952 -65295.5982 -65296.1099 310.3987 0.2497 23.2770 458167.7382 50.4518 50.2973 PRESSURE: 658850 -274.663 -40.668 -132.137 -40.668 -408.834 -94.7582 -132.137 -94.7582 -138.125 GPRESSURE: 658850 -252.491 -112.909 -332.289 -45.7416 -439.996 38.4858 -50.5421 -196.847 -71.5972 PRESSAVG: 658850 16.9901 37.337 63.0987 37.337 18.9951 5.13684 63.0987 5.13684 -89.0007 GPRESSAVG: 658850 18.8602 36.1975 44.3614 32.5578 11.2044 21.0213 80.0286 -6.43522 -84.3484 ENERGY: 658850 2863.9344 12400.0910 6575.1214 268.5098 -120509.9564 1031.1054 0.0000 0.0000 31817.8801 -65553.3143 309.8378 -65334.0198 -65331.3414 310.0882 -273.8738 -254.6949 458573.6971 -17.6718 -18.0946 PRESSURE: 658900 47.6601 48.4151 107.509 48.4151 -296.02 60.8876 107.509 60.8876 -264.81 GPRESSURE: 658900 -6.9942 188.285 46.7825 120.765 -203.242 87.9085 195.282 220.578 -233.069 PRESSAVG: 658900 -19.5108 -174.394 -49.7832 -174.394 -29.9777 -97.5562 -49.7832 -97.5562 5.41454 GPRESSAVG: 658900 -22.9737 -162.417 -41.6441 -180.851 -20.4362 -111.649 -63.3807 -88.2814 -1.68359 ENERGY: 658900 2938.1731 12417.1712 6615.9945 251.6388 -120993.1866 1444.5908 0.0000 0.0000 31738.6769 -65586.9412 309.0665 -65371.5222 -65356.3361 309.5664 -171.0567 -147.7683 457833.7091 -14.6913 -15.0311 PRESSURE: 658950 167.527 3.36843 272.415 3.36843 150.696 -20.6351 272.415 -20.6351 -259.215 GPRESSURE: 658950 160.984 20.7905 260.762 -45.1486 202.422 17.8871 230.035 -14.0826 -188.878 PRESSAVG: 658950 3.95074 65.1204 16.9899 65.1204 25.9618 -52.1411 16.9899 -52.1411 -55.4627 GPRESSAVG: 658950 -2.10445 61.7522 17.3111 65.7925 20.4641 -36.6352 32.3091 -55.9092 -50.9176 ENERGY: 658950 2850.7432 12465.7347 6556.6122 265.7448 -120944.6131 1453.1355 0.0000 0.0000 31759.5093 -65593.1334 309.2693 -65371.2184 -65379.9422 310.1727 19.6694 58.1761 456596.3106 -8.5167 -10.8526 PRESSURE: 659000 316.24 165.301 105.653 165.301 274.879 -98.1163 105.653 -98.1163 474.198 GPRESSURE: 659000 452.159 196.274 170.434 -60.3016 302.645 -174.763 38.5425 -39.1302 418.422 PRESSAVG: 659000 104.446 -10.3381 59.9158 -10.3381 65.5366 -46.1479 59.9158 -46.1479 -61.4483 GPRESSAVG: 659000 107.477 -13.4068 63.8105 -14.5836 63.18 -39.6902 55.035 -55.0469 -60.421 TIMING: 659000 CPU: 4436.8, 0.0283388/step Wall: 4436.8, 0.0283389/step, 0.732087 hours remaining, 81686 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: 659000 2864.7726 12284.7982 6556.4561 257.2714 -121038.0090 1445.8599 0.0000 0.0000 31979.8649 -65648.9859 311.4151 -65434.0743 -65420.6034 310.1974 355.1057 391.0753 456854.0462 36.1782 36.7452 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 659000 WRITING COORDINATES TO DCD FILE AT STEP 659000 WRITING COORDINATES TO RESTART FILE AT STEP 659000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 659000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 659050 -95.3276 100.145 -319.446 100.145 2.16068 53.799 -319.446 53.799 -380.333 GPRESSURE: 659050 -238.085 220.78 -134.105 74.2296 114.461 -30.2779 -245.154 -154.996 -302.472 PRESSAVG: 659050 -14.7449 57.6367 66.2997 57.6367 -35.7656 61.3702 66.2997 61.3702 -3.54708 GPRESSAVG: 659050 -11.0086 56.2886 84.241 56.7808 -37.9137 49.6594 67.9186 71.4857 -5.46848 ENERGY: 659050 2930.3209 12403.9465 6642.1411 256.3329 -120919.1255 1264.3104 0.0000 0.0000 31691.5529 -65730.5208 308.6076 -65512.5407 -65507.2592 309.3318 -157.8332 -142.0321 458364.4623 -18.0192 -18.1302 PRESSURE: 659100 144.004 95.6279 415.22 95.6279 57.6516 -35.0817 415.22 -35.0817 384.821 GPRESSURE: 659100 160.831 172.137 347.721 67.998 118.348 -145.647 295.428 136.384 381.816 PRESSAVG: 659100 13.146 -36.4654 20.7727 -36.4654 -28.2776 -75.2074 20.7727 -75.2074 -29.929 GPRESSAVG: 659100 8.84856 -43.7254 0.980376 -26.9365 -19.4306 -72.1457 21.3343 -80.0414 -33.0683 ENERGY: 659100 2856.7946 12436.8902 6550.6169 276.0364 -120854.6297 1312.8293 0.0000 0.0000 31765.3300 -65656.1323 309.3260 -65437.8385 -65433.0388 308.9796 195.4920 220.3320 458144.0528 -15.0202 -14.5501 PRESSURE: 659150 -310.826 169.249 -53.1066 169.249 87.3289 185.087 -53.1066 185.087 -194.637 GPRESSURE: 659150 -287.943 7.50403 -66.6604 215.122 219.052 96.4542 -80.7989 357.432 -238.554 PRESSAVG: 659150 56.9586 17.3739 -16.6112 17.3739 107.806 62.5768 -16.6112 62.5768 -117.822 GPRESSAVG: 659150 60.7881 25.3378 -16.2965 8.71532 103.825 54.9507 -22.145 65.0616 -116.648 ENERGY: 659150 2838.2080 12475.6294 6544.1351 260.2581 -120538.9520 1213.5289 0.0000 0.0000 31609.2447 -65597.9478 307.8061 -65374.3808 -65388.7905 309.3833 -139.3781 -102.4816 458950.5210 15.6475 15.9885 PRESSURE: 659200 94.0785 -357.872 -474.823 -357.872 -164.077 -106.805 -474.823 -106.805 -114.844 GPRESSURE: 659200 110.457 -270.222 -304.158 -105.877 -116.357 -159.799 -370.706 -90.9877 -113.398 PRESSAVG: 659200 -35.1505 -63.7012 133.324 -63.7012 114.573 -48.1569 133.324 -48.1569 -35.5453 GPRESSAVG: 659200 -31.248 -56.8293 128.917 -65.3542 118.406 -50.5793 140.807 -40.17 -36.9183 ENERGY: 659200 2895.7167 12313.8526 6576.4636 259.3722 -120764.4358 1179.9859 0.0000 0.0000 31846.7464 -65692.2984 310.1188 -65475.6764 -65461.3110 309.0573 -61.6143 -39.7659 459205.6807 14.6258 16.7465 PRESSURE: 659250 -359.15 51.7714 -76.3953 51.7714 206.286 -69.786 -76.3953 -69.786 -39.5658 GPRESSURE: 659250 -279.773 106.647 -25.3672 56.9736 240.155 44.2766 -130.921 8.75957 -58.3969 PRESSAVG: 659250 -40.2005 10.0979 7.19915 10.0979 -87.5555 59.9503 7.19915 59.9503 22.3516 GPRESSAVG: 659250 -43.404 12.8113 8.77424 16.9331 -86.4939 64.869 8.58424 52.4441 22.5583 ENERGY: 659250 2882.7365 12304.5948 6496.9120 259.7455 -120839.4668 1406.2178 0.0000 0.0000 31967.2048 -65522.0555 311.2919 -65297.6412 -65317.2782 309.4227 -64.1434 -32.6715 458693.5994 -35.1348 -35.7799 PRESSURE: 659300 -166.711 48.9501 92.9239 48.9501 147.219 -92.7656 92.9239 -92.7656 70.0821 GPRESSURE: 659300 2.27585 -63.7757 50.3008 -32.0071 132.766 -81.693 -73.1454 0.904571 27.8129 PRESSAVG: 659300 76.0207 -8.44141 -46.9345 -8.44141 79.2359 -97.5383 -46.9345 -97.5383 12.834 GPRESSAVG: 659300 86.5389 -12.2599 -40.2552 -17.1461 72.394 -95.5524 -59.5379 -101.32 15.0172 ENERGY: 659300 2946.3907 12383.2464 6551.5036 267.3012 -120746.2493 1254.4000 0.0000 0.0000 31835.9245 -65507.4830 310.0135 -65284.4257 -65293.6850 311.0341 16.8633 54.2848 458365.3366 56.0302 57.9834 PRESSURE: 659350 -30.1053 111.05 13.5153 111.05 -180.135 -356.889 13.5153 -356.889 150.89 GPRESSURE: 659350 -109.826 121.004 96.1705 289.057 -99.9521 -446.39 38.082 -410.093 258.271 PRESSAVG: 659350 -104.06 -51.3929 -4.92567 -51.3929 -94.6678 -33.5083 -4.92567 -33.5083 -111.147 GPRESSAVG: 659350 -98.7598 -63.8914 -3.81731 -36.8114 -92.2998 -37.9412 -1.50848 -23.4011 -105.983 ENERGY: 659350 2912.7283 12447.2552 6547.9167 270.3721 -120529.0929 1279.4547 0.0000 0.0000 31588.8439 -65482.5220 307.6074 -65259.4948 -65270.2289 309.6618 -19.7832 16.1641 458875.2027 -103.2914 -99.0141 PRESSURE: 659400 268.779 184.982 -4.06755 184.982 92.5203 -184.696 -4.06755 -184.696 -332.421 GPRESSURE: 659400 352.063 -65.2969 61.7157 182.777 76.7809 -297.436 -6.56415 -78.139 -300.862 PRESSAVG: 659400 99.273 25.2327 -66.5262 25.2327 -100.656 -147.86 -66.5262 -147.86 12.9257 GPRESSAVG: 659400 87.8436 21.4031 -60.2178 27.5982 -90.2048 -158.273 -54.0058 -146.802 19.8183 ENERGY: 659400 2868.9580 12454.5001 6556.8230 273.8874 -120980.8775 1426.6783 0.0000 0.0000 31864.6839 -65535.3469 310.2935 -65317.3073 -65309.7296 310.1161 9.6261 42.6607 458177.2138 3.8475 5.8190 PRESSURE: 659450 -204.946 -508.203 82.962 -508.203 276.426 67.9494 82.962 67.9494 -55.407 GPRESSURE: 659450 -97.1248 -365.04 142.748 -491.278 304.823 134.735 -84.4445 20.1294 -94.9716 PRESSAVG: 659450 -10.3699 -130.619 57.6645 -130.619 28.3426 -159.648 57.6645 -159.648 5.80938 GPRESSAVG: 659450 0.928229 -125.46 66.2049 -128.625 29.4054 -158.778 43.0083 -155.827 -7.02688 ENERGY: 659450 2843.4673 12380.8163 6549.1813 266.9607 -120949.1400 1573.5418 0.0000 0.0000 31948.4840 -65386.6886 311.1096 -65168.8846 -65161.9027 310.3085 5.3574 37.5754 459130.6206 7.9273 7.7689 PRESSURE: 659500 307.57 -37.131 -38.999 -37.131 439.26 -12.0501 -38.999 -12.0501 13.6639 GPRESSURE: 659500 150.774 40.6883 -82.8878 -77.8939 622.656 55.046 76.794 17.9743 62.6003 PRESSAVG: 659500 21.6878 -66.8023 16.8523 -66.8023 -56.442 43.9343 16.8523 43.9343 27.951 GPRESSAVG: 659500 6.56468 -59.8887 4.89867 -84.3372 -47.7221 46.1375 25.3261 37.7866 35.6637 TIMING: 659500 CPU: 4451.12, 0.0286375/step Wall: 4451.12, 0.0286375/step, 0.735825 hours remaining, 81605 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: 659500 2838.2475 12475.1936 6558.3437 248.9199 -120659.9090 1366.4158 0.0000 0.0000 31734.5809 -65438.2076 309.0266 -65215.9343 -65225.2447 310.2840 253.4980 278.6768 459194.7306 -2.2677 -1.8313 PRESSURE: 659550 -96.5529 -244.602 30.0464 -244.602 -165.375 395.001 30.0464 395.001 332.249 GPRESSURE: 659550 0.959925 -278.917 -86.7236 -191.156 -182.951 228.054 154.254 268.086 341.976 PRESSAVG: 659550 -18.7798 -130.326 47.7934 -130.326 -0.493953 15.4861 47.7934 15.4861 -32.2131 GPRESSAVG: 659550 -19.4829 -135.757 50.8715 -117.347 -1.22274 12.8714 56.7292 16.3994 -31.8498 ENERGY: 659550 2939.8002 12323.4465 6579.2608 236.6620 -120724.3329 1393.7630 0.0000 0.0000 31832.6616 -65418.7388 309.9817 -65197.1081 -65204.2570 309.7485 23.4406 53.3281 459099.3837 -17.1623 -17.5185 PRESSURE: 659600 -435.397 -322.382 156.551 -322.382 188.716 212.939 156.551 212.939 -315.262 GPRESSURE: 659600 -314.79 -268.679 262.376 -289.604 184.806 43.3233 258.371 203.572 -331.545 PRESSAVG: 659600 -85.8675 -69.6227 26.7417 -69.6227 100.329 -18.387 26.7417 -18.387 34.7152 GPRESSAVG: 659600 -80.5107 -77.7272 32.2536 -65.3278 93.4851 -21.8951 24.9615 -15.8503 31.3998 ENERGY: 659600 2941.8381 12411.1693 6561.8388 258.5480 -120559.5603 1308.8420 0.0000 0.0000 31682.3216 -65395.0025 308.5177 -65174.6172 -65177.4092 309.6644 -187.3141 -153.8431 460528.6173 16.3923 14.7914 PRESSURE: 659650 215.315 311.321 90.0404 311.321 -59.5248 -160.062 90.0404 -160.062 -526.67 GPRESSURE: 659650 106.713 170.394 38.1846 336.689 61.1354 -31.7355 95.0412 -251.717 -476.186 PRESSAVG: 659650 11.2489 -25.9793 168.998 -25.9793 -25.8128 -46.768 168.998 -46.768 -16.3838 GPRESSAVG: 659650 0.398925 -18.5462 164.019 -27.631 -23.9622 -45.5617 165.85 -55.832 -16.156 ENERGY: 659650 2860.8923 12404.5178 6544.2168 249.9784 -120643.2655 1337.6922 0.0000 0.0000 31767.8816 -65478.0864 309.3509 -65257.4254 -65260.8007 309.7576 -123.6265 -102.7791 459187.6954 -10.3159 -13.2398 PRESSURE: 659700 52.3406 71.2515 -34.6495 71.2515 184.751 169.246 -34.6495 169.246 329.704 GPRESSURE: 659700 43.4475 91.0549 32.7926 57.7881 255.523 378.688 6.2946 45.2355 354.939 PRESSAVG: 659700 37.515 -14.3083 -19.6318 -14.3083 55.5692 -1.11166 -19.6318 -1.11166 48.5065 GPRESSAVG: 659700 44.0792 -24.3184 -9.59176 -8.37794 53.6334 5.97987 -12.2033 -2.19971 48.4455 ENERGY: 659700 2824.6802 12493.0278 6546.0887 259.1058 -120760.7907 1393.5741 0.0000 0.0000 31859.4374 -65384.8768 310.2424 -65166.5383 -65163.1059 310.6874 188.9320 217.9697 458572.9956 47.1969 48.7194 PRESSURE: 659750 73.6018 -246.486 35.1626 -246.486 41.7143 -280.904 35.1626 -280.904 -253.104 GPRESSURE: 659750 86.0173 -285.44 -10.1488 -281.318 41.254 -267.507 75.6795 -186.831 -154.823 PRESSAVG: 659750 4.7548 -209.834 14.4885 -209.834 -116.561 -79.1948 14.4885 -79.1948 54.5791 GPRESSAVG: 659750 12.5903 -207.563 12.3699 -223.777 -124.157 -88.5692 14.9995 -65.5288 53.2398 ENERGY: 659750 2868.4244 12350.4453 6547.2739 254.6562 -120672.3147 1194.6732 0.0000 0.0000 31980.3048 -65476.5370 311.4194 -65260.1478 -65252.2631 310.1322 -45.9293 -9.1838 459592.8275 -19.0755 -19.4424 PRESSURE: 659800 -68.1133 98.6932 -212.021 98.6932 341.622 473.655 -212.021 473.655 770.553 GPRESSURE: 659800 127.026 166.034 -235.658 30.2992 282.408 378.493 -183.579 355.463 672.036 PRESSAVG: 659800 6.70688 -22.5214 -64.2715 -22.5214 -26.1561 92.1558 -64.2715 92.1558 -30.0059 GPRESSAVG: 659800 10.4245 -21.7041 -71.0217 -12.9739 -26.198 93.4877 -65.8923 66.5918 -36.7963 ENERGY: 659800 2882.3270 12449.2740 6519.5093 258.4440 -120733.1281 1355.3465 0.0000 0.0000 31765.2559 -65502.9715 309.3253 -65284.2168 -65287.0366 309.4814 348.0207 360.4901 459500.7122 -16.4850 -17.5233 PRESSURE: 659850 38.4217 -36.6479 5.81776 -36.6479 -213.919 328.953 5.81776 328.953 133.804 GPRESSURE: 659850 -21.1866 8.40257 63.1883 -73.3833 -143.689 300.785 12.114 311.574 191.983 PRESSAVG: 659850 92.8191 -74.5372 69.4796 -74.5372 6.66121 98.9974 69.4796 98.9974 37.285 GPRESSAVG: 659850 89.6182 -76.8593 71.0821 -79.8747 1.04678 90.1533 59.1582 114.284 45.98 ENERGY: 659850 2844.9084 12421.0021 6564.0557 246.8680 -120999.1890 1515.4938 0.0000 0.0000 31930.4378 -65476.4232 310.9338 -65259.1336 -65254.4820 310.4727 -13.8978 9.0359 458720.6447 45.5885 45.5483 PRESSURE: 659900 -307.34 -243.041 -15.5807 -243.041 -109.588 -169.191 -15.5807 -169.191 44.0863 GPRESSURE: 659900 -161.998 -172.621 -19.2962 -211.392 -135.788 -57.8254 -86.056 -265.304 -1.37652 PRESSAVG: 659900 -21.2051 -37.2699 -42.3178 -37.2699 22.6412 3.59491 -42.3178 3.59491 31.351 GPRESSAVG: 659900 -26.2433 -36.1007 -40.1415 -32.654 26.759 19.9192 -43.6149 7.80148 34.522 ENERGY: 659900 2862.5291 12382.4110 6603.5747 259.7082 -120632.3500 1187.4607 0.0000 0.0000 31780.9368 -65555.7294 309.4780 -65337.4043 -65333.6122 310.2507 -124.2805 -99.7206 459034.9870 10.9290 11.6792 PRESSURE: 659950 -292.456 -193.858 -81.8048 -193.858 258.688 244.909 -81.8048 244.909 -211.793 GPRESSURE: 659950 -179.987 -152.484 -19.6733 -43.5518 221.251 359.444 -69.1076 153.009 -245.376 PRESSAVG: 659950 88.6747 -33.2846 -14.316 -33.2846 23.865 -19.007 -14.316 -19.007 31.3385 GPRESSAVG: 659950 95.4423 -34.1051 -14.1028 -41.5219 18.3208 -23.528 -5.55813 -33.1148 23.5966 ENERGY: 659950 2826.2013 12363.2020 6593.1678 269.2505 -120581.2515 1126.7550 0.0000 0.0000 31941.4115 -65461.2635 311.0407 -65244.4719 -65235.5332 309.9291 -81.8540 -68.0372 458688.8870 47.9594 45.7866 WRITING COORDINATES TO DCD FILE AT STEP 660000 WRITING COORDINATES TO RESTART FILE AT STEP 660000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 660000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 660000 102.15 -189.99 504.639 -189.99 147.809 -140.163 504.639 -140.163 -52.2123 GPRESSURE: 660000 76.0808 -283.576 427.292 -100.678 210.789 -88.3104 398.219 -47.2776 -15.6719 PRESSAVG: 660000 -46.8135 5.83071 19.0355 5.83071 70.6566 11.3976 19.0355 11.3976 46.2167 GPRESSAVG: 660000 -55.975 6.15888 17.3004 24.3835 79.9722 17.6559 12.0045 14.6783 47.6263 TIMING: 660000 CPU: 4465.35, 0.0284559/step Wall: 4465.35, 0.0284559/step, 0.727206 hours remaining, 81729 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: 660000 2870.2746 12360.9011 6642.0930 271.6607 -120624.8473 1210.1089 0.0000 0.0000 31865.3655 -65404.4436 310.3002 -65182.1449 -65191.8147 310.3474 65.9156 90.3994 458513.0355 23.3533 23.8745 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 660000 PRESSURE: 660050 -163.374 -57.1796 -86.0498 -57.1796 382.583 -90.757 -86.0498 -90.757 -147.215 GPRESSURE: 660050 -164.132 4.28274 -120.037 -213.915 275.473 -89.5328 -50.8523 -30.9734 4.65463 PRESSAVG: 660050 -2.9295 -74.8944 -8.3179 -74.8944 2.84275 79.3036 -8.3179 79.3036 -139.404 GPRESSAVG: 660050 0.874988 -83.037 -0.171832 -93.5308 -8.12312 70.1836 -12.222 82.9464 -132.018 ENERGY: 660050 2833.2205 12420.9143 6542.4030 268.9257 -120720.8694 1261.9613 0.0000 0.0000 32006.0580 -65387.3865 311.6702 -65166.0877 -65169.8235 310.0513 23.9980 38.6651 458613.0682 -46.4970 -46.4221 PRESSURE: 660100 163.559 -178.908 -186.086 -178.908 -221.318 112.622 -186.086 112.622 167.692 GPRESSURE: 660100 127.891 -162.316 -236.949 -214.235 -142.949 160.368 -217.84 27.2575 148.075 PRESSAVG: 660100 7.57734 -93.1224 -137.056 -93.1224 4.75057 134.793 -137.056 134.793 -24.0847 GPRESSAVG: 660100 6.71818 -78.7505 -138.217 -84.6866 6.80162 139.858 -127.583 137.983 -27.4478 ENERGY: 660100 2898.2597 12377.2562 6600.5963 249.8418 -120791.0745 1455.7317 0.0000 0.0000 31846.2173 -65363.1715 310.1137 -65139.9061 -65150.5989 310.6885 36.6443 44.3391 459350.7880 -3.9189 -4.6427 PRESSURE: 660150 -459.807 -63.2476 9.73373 -63.2476 -548.163 211 9.73373 211 -144.229 GPRESSURE: 660150 -432.99 -70.368 -89.7495 -208.441 -547.086 102.982 46.6591 104.767 -93.362 PRESSAVG: 660150 -61.2126 -99.5136 -11.5876 -99.5136 34.9168 81.0899 -11.5876 81.0899 138.721 GPRESSAVG: 660150 -61.5066 -106.518 -10.3166 -105.783 37.7595 81.3126 -16.782 78.2635 136.754 ENERGY: 660150 2951.8442 12439.9387 6599.5849 243.8881 -120517.2606 1226.6961 0.0000 0.0000 31643.6381 -65411.6704 308.1410 -65194.7183 -65180.6801 309.5863 -384.0663 -357.8127 459519.3700 37.4750 37.6691 PRESSURE: 660200 -44.3395 -247.449 -302.538 -247.449 126.869 162.823 -302.538 162.823 11.3096 GPRESSURE: 660200 -72.0515 -28.0349 -277.943 -374.116 176.542 224.673 -55.2034 -16.1076 122.095 PRESSAVG: 660200 -83.6579 28.662 -9.87104 28.662 -115.429 26.9318 -9.87104 26.9318 -82.3567 GPRESSAVG: 660200 -83.5793 41.9161 -16.9473 18.7495 -118.345 30.6343 3.2516 22.9727 -78.9319 ENERGY: 660200 2873.6623 12458.2636 6542.3648 255.5426 -120384.9713 1163.3944 0.0000 0.0000 31721.1156 -65370.6280 308.8955 -65151.6568 -65143.4859 309.8765 31.2798 75.5285 459363.0955 -93.8146 -93.6188 PRESSURE: 660250 371.146 188.086 -21.0688 188.086 -165.649 111.019 -21.0688 111.019 242.44 GPRESSURE: 660250 407.383 148.296 -28.578 282.139 72.9855 186.574 108.002 -65.1134 91.8747 PRESSAVG: 660250 26.8475 -26.419 29.2317 -26.419 -57.9099 0.154039 29.2317 0.154039 -50.1295 GPRESSAVG: 660250 31.4346 -28.059 39.2083 -10.0078 -48.55 9.12556 27.1302 -9.24073 -65.3464 ENERGY: 660250 2869.9721 12435.4401 6489.8155 254.2877 -120739.9820 1248.3306 0.0000 0.0000 31990.3769 -65451.7591 311.5175 -65226.7425 -65238.5206 310.4765 149.3123 190.7479 458002.2354 -27.0640 -27.4873 PRESSURE: 660300 -231.835 -300.896 153.534 -300.896 222.513 3.31404 153.534 3.31404 -235.097 GPRESSURE: 660300 -171.285 -351.501 161.4 -201.086 307.053 57.4237 231.013 50.605 -311.573 PRESSAVG: 660300 10.2376 -145.008 -25.3346 -145.008 -54.7936 -49.3242 -25.3346 -49.3242 72.7644 GPRESSAVG: 660300 5.22213 -147.259 -37.7846 -140.865 -55.4726 -54.1184 -17.2713 -37.8869 74.8118 ENERGY: 660300 2895.9706 12424.0090 6489.9987 276.4408 -120762.8817 1310.8924 0.0000 0.0000 31759.0888 -65606.4813 309.2653 -65384.4699 -65385.3974 309.9215 -81.4730 -58.6015 458672.3435 9.4028 8.1871 PRESSURE: 660350 -217.936 130.337 240.671 130.337 104.811 61.0962 240.671 61.0962 -138.262 GPRESSURE: 660350 -64.2188 93.9712 283.983 135.393 152.676 79.3259 281.914 40.5282 -261.996 PRESSAVG: 660350 14.2603 -14.476 48.5578 -14.476 57.4718 -28.2129 48.5578 -28.2129 -22.2847 GPRESSAVG: 660350 15.8763 -11.5127 48.8597 -22.8323 53.63 -27.6638 52.025 -37.2743 -25.1217 ENERGY: 660350 2825.1877 12426.0679 6539.3818 263.1195 -120763.7699 1379.9753 0.0000 0.0000 31661.7120 -65668.3258 308.3170 -65450.6989 -65438.0693 308.8090 -83.7954 -57.8463 460243.9511 16.4825 14.7949 PRESSURE: 660400 -73.8079 268.864 -126.695 268.864 -170.781 -232.003 -126.695 -232.003 -176.33 GPRESSURE: 660400 -88.701 127.668 -220.313 276.423 -103.37 -274.193 -186.684 -226.37 -219.241 PRESSAVG: 660400 -79.2495 -85.0746 -74.8199 -85.0746 -47.6286 78.7124 -74.8199 78.7124 -23.2999 GPRESSAVG: 660400 -76.4668 -86.2887 -67.5376 -62.3103 -40.8115 74.3602 -77.7054 86.573 -22.7106 ENERGY: 660400 2948.3036 12439.9338 6492.1669 251.9990 -120721.9397 1294.8357 0.0000 0.0000 31806.8081 -65487.8925 309.7299 -65269.0079 -65263.4403 308.5504 -140.3064 -137.1040 460484.8782 -50.0593 -46.6630 PRESSURE: 660450 -191.365 173.108 -105.194 173.108 -188.109 49.8293 -105.194 49.8293 280.953 GPRESSURE: 660450 -108.811 142.506 -92.8575 125.959 -176.769 27.3719 -179.485 199.968 258.234 PRESSAVG: 660450 -110.383 2.07102 -95.7433 2.07102 50.8077 33.5144 -95.7433 33.5144 -15.506 GPRESSAVG: 660450 -112.1 2.40666 -95.515 -7.90751 51.8169 43.8745 -107.703 29.3606 -13.3012 ENERGY: 660450 2919.5512 12325.9956 6484.6892 262.3888 -120929.4309 1579.5787 0.0000 0.0000 31864.4867 -65492.7406 310.2916 -65268.8779 -65279.3870 309.6988 -32.8406 -9.1153 461030.9845 -25.0270 -24.5282 PRESSURE: 660500 -308.281 59.3772 -371.115 59.3772 13.6044 -15.6552 -371.115 -15.6552 152.072 GPRESSURE: 660500 -179.546 -11.5665 -274.721 68.6432 -21.5089 -102.824 -282.195 133.673 131.064 PRESSAVG: 660500 -50.7886 52.3199 -3.80603 52.3199 34.6722 -12.0439 -3.80603 -12.0439 30.4961 GPRESSAVG: 660500 -51.4882 55.2965 5.88202 62.552 34.9704 -19.6907 -11.2207 -11.4685 29.8088 TIMING: 660500 CPU: 4479.57, 0.0284438/step Wall: 4479.57, 0.0284438/step, 0.722946 hours remaining, 81630 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: 660500 2868.1626 12213.0456 6490.0457 252.6971 -120763.8283 1602.9506 0.0000 0.0000 31761.6583 -65575.2684 309.2903 -65356.0660 -65350.3341 309.1817 -47.5351 -23.3304 460757.2657 4.7932 4.4303 PRESSURE: 660550 451.079 -130.535 -195.767 -130.535 95.3237 648.496 -195.767 648.496 537.997 GPRESSURE: 660550 407.33 -231.79 -173.814 -146.751 132.638 487.692 -214.382 529.824 579.935 PRESSAVG: 660550 38.9956 -51.5913 -19.6154 -51.5913 61.3915 146.696 -19.6154 146.696 7.12894 GPRESSAVG: 660550 35.6954 -60.3611 -19.836 -58.1576 64.4337 146.97 -11.2118 126.8 10.6264 ENERGY: 660550 2797.1895 12377.3940 6522.7699 252.6441 -121097.8944 1792.5630 0.0000 0.0000 31847.2107 -65508.1233 310.1234 -65287.8042 -65286.3303 309.1854 361.4664 373.3007 460080.6097 35.8387 36.9185 PRESSURE: 660600 -35.1078 -319.056 -424.38 -319.056 71.0759 176.85 -424.38 176.85 -208.837 GPRESSURE: 660600 -140.745 -344.656 -423.556 -413.598 73.5144 176.831 -330.33 378.103 -73.526 PRESSAVG: 660600 22.8188 -110.849 -17.5527 -110.849 -13.106 -2.84264 -17.5527 -2.84264 30.7843 GPRESSAVG: 660600 21.7119 -105.752 -17.0296 -111.279 -15.7129 -5.7437 -7.34503 6.6655 26.8517 ENERGY: 660600 2903.0808 12460.0693 6560.2610 259.7298 -120778.3058 1414.2919 0.0000 0.0000 31689.0521 -65491.8208 308.5832 -65270.0956 -65273.5166 310.0551 -57.6231 -46.9188 460438.4271 13.4991 10.9502 PRESSURE: 660650 277.048 -194.377 186.698 -194.377 289.529 181.403 186.698 181.403 -26.4479 GPRESSURE: 660650 342.649 -368.352 168.991 74.1599 301.524 181.127 197.778 197.109 -20.8507 PRESSAVG: 660650 14.6933 -181.413 23.5856 -181.413 -75.4697 14.0293 23.5856 14.0293 -2.51689 GPRESSAVG: 660650 18.0932 -178.145 30.0395 -175.316 -79.1536 16.4447 17.671 10.6252 -1.54553 ENERGY: 660650 2843.4161 12410.2587 6472.4818 248.1053 -120760.0556 1521.4928 0.0000 0.0000 31747.6597 -65516.6412 309.1540 -65291.7563 -65304.4379 309.7230 180.0433 207.7741 460111.2099 -21.0977 -20.8686 PRESSURE: 660700 -12.1373 -156.011 32.6946 -156.011 -339.162 97.5401 32.6946 97.5401 -242.656 GPRESSURE: 660700 -25.3345 -28.8296 38.0166 -163.126 -210.749 -28.4531 30.1666 110.771 -331.391 PRESSAVG: 660700 5.87964 -100.457 76.6137 -100.457 -31.5581 -9.81306 76.6137 -9.81306 -117.317 GPRESSAVG: 660700 8.20843 -104.229 72.8127 -89.9475 -32.6688 -10.4001 80.2954 -4.09987 -113.073 ENERGY: 660700 2876.3646 12408.9125 6521.6513 262.9932 -120783.4804 1433.4753 0.0000 0.0000 31788.6166 -65491.4670 309.5528 -65269.8709 -65267.7371 309.8819 -197.9849 -189.1584 460957.1742 -47.6652 -45.8444 PRESSURE: 660750 480.894 96.5577 -38.3063 96.5577 135.424 24.3799 -38.3063 24.3799 141.151 GPRESSURE: 660750 502.198 86.9324 57.3693 86.7344 186.536 -41.9873 154.157 139.127 136.427 PRESSAVG: 660750 35.6563 -51.1526 -153.192 -51.1526 -41.2697 42.9615 -153.192 42.9615 -58.8402 GPRESSAVG: 660750 24.951 -50.9245 -143.295 -52.1182 -37.5895 41.4247 -158.561 48.9043 -56.7676 ENERGY: 660750 2830.2161 12379.3428 6546.3096 259.4309 -121067.9134 1563.0612 0.0000 0.0000 31958.2068 -65531.3458 311.2042 -65307.4614 -65314.5345 310.5180 252.4895 275.0539 459746.0029 -21.4846 -23.1354 PRESSURE: 660800 -110.608 249.563 25.5101 249.563 -297.784 -205.976 25.5101 -205.976 189.523 GPRESSURE: 660800 11.1512 152.653 -43.7622 373.472 -275.249 -203.542 127.37 -90.1318 109.852 PRESSAVG: 660800 -55.2289 75.6561 87.8553 75.6561 -38.0527 31.5833 87.8553 31.5833 34.5826 GPRESSAVG: 660800 -41.9455 74.332 90.284 76.1795 -41.311 37.8477 86.4157 29.3153 29.9059 ENERGY: 660800 2879.1108 12357.5705 6552.5124 261.1083 -120919.0829 1392.4927 0.0000 0.0000 32026.8395 -65449.4487 311.8726 -65224.1666 -65235.6702 310.9063 -72.9564 -51.4155 460205.5504 -19.5663 -17.7836 PRESSURE: 660850 -65.8048 -43.1971 -130.233 -43.1971 35.0829 115.968 -130.233 115.968 -126.509 GPRESSURE: 660850 -59.3162 -43.0554 -18.1213 -17.0811 9.89442 116.29 -124.634 -88.3244 -30.9417 PRESSAVG: 660850 -11.6371 -48.4399 -5.15913 -48.4399 19.2201 -47.4477 -5.15913 -47.4477 1.01114 GPRESSAVG: 660850 -18.6588 -41.0999 -17.9062 -48.6651 20.8124 -50.8993 -2.794 -67.3949 5.52878 ENERGY: 660850 2887.0154 12454.0355 6552.8654 256.0533 -121135.1079 1570.4836 0.0000 0.0000 32002.1730 -65412.4817 311.6324 -65188.8734 -65189.2168 311.9581 -52.4104 -26.7878 458727.9636 2.8647 2.5608 PRESSURE: 660900 -57.9653 -10.0618 -134.594 -10.0618 -71.0025 314.897 -134.594 314.897 31.0182 GPRESSURE: 660900 -113.652 -78.1133 -113.102 -53.5978 -33.7368 232.049 -55.3596 256.886 143.575 PRESSAVG: 660900 -53.159 -69.7717 0.68218 -69.7717 -59.894 -47.3906 0.68218 -47.3906 -145.863 GPRESSAVG: 660900 -50.5479 -73.1234 13.913 -85.2697 -55.4145 -50.8018 -2.47476 -37.5702 -145.314 ENERGY: 660900 2904.7357 12510.5337 6547.4780 245.0942 -120692.8251 1207.3928 0.0000 0.0000 31990.7733 -65286.8174 311.5214 -65063.2620 -65069.2266 310.3158 -32.6499 -1.2714 459919.5086 -86.3054 -83.7587 PRESSURE: 660950 118.027 120.204 571.668 120.204 277.667 -249.365 571.668 -249.365 154.366 GPRESSURE: 660950 152.823 230.026 447.204 208.577 362.482 -260.73 581.337 -247.285 75.2465 PRESSAVG: 660950 -29.6785 -82.0977 38.6978 -82.0977 -116.334 1.32958 38.6978 1.32958 -90.3371 GPRESSAVG: 660950 -32.1658 -86.233 32.2056 -80.4452 -109.804 -0.142091 49.6879 8.24088 -92.8653 ENERGY: 660950 2911.6989 12429.6748 6534.9240 262.0576 -120658.1649 1105.2184 0.0000 0.0000 32061.6314 -65352.9598 312.2114 -65131.1609 -65126.7595 310.0481 183.3536 196.8504 459671.7135 -78.7831 -78.2785 PRESSURE: 661000 -205.426 62.5195 108.984 62.5195 -122.883 79.6424 108.984 79.6424 340.028 GPRESSURE: 661000 -235.554 65.701 -27.592 7.19508 -45.0462 73.5378 57.1073 23.8402 339.932 PRESSAVG: 661000 -2.28593 128.409 158.039 128.409 -47.7237 -14.0558 158.039 -14.0558 -24.6494 GPRESSAVG: 661000 -2.55502 132.369 154.744 134.868 -39.7321 -11.0819 155.842 -20.365 -24.7777 TIMING: 661000 CPU: 4493.68, 0.0282247/step Wall: 4493.68, 0.0282247/step, 0.713458 hours remaining, 81701 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: 661000 2903.9494 12380.3642 6533.2849 270.8469 -120954.9515 1447.3231 0.0000 0.0000 31964.9407 -65454.2422 311.2698 -65231.3456 -65229.2862 310.4618 3.9064 19.7772 458733.2845 -24.8863 -22.3549 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 661000 WRITING COORDINATES TO DCD FILE AT STEP 661000 WRITING COORDINATES TO RESTART FILE AT STEP 661000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 661000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 661050 -135.014 -58.7802 13.5031 -58.7802 -683.756 -82.1263 13.5031 -82.1263 -602.699 GPRESSURE: 661050 -145.201 -118.474 -1.21656 -77.2071 -696.572 -213.828 -8.06346 16.0464 -493.97 PRESSAVG: 661050 32.1689 1.85597 49.93 1.85597 -8.47503 -84.5006 49.93 -84.5006 -14.2708 GPRESSAVG: 661050 38.6041 -13.6651 48.2452 -0.769788 -14.5295 -80.7778 50.0091 -91.5942 -11.9204 ENERGY: 661050 2899.0763 12436.8475 6553.8329 244.6556 -120461.3297 1135.6716 0.0000 0.0000 31710.6299 -65480.6159 308.7934 -65259.0859 -65254.1614 309.1459 -473.8230 -445.2475 459598.5810 3.1410 4.0514 PRESSURE: 661100 160.008 -130.249 -240.122 -130.249 335.353 -162.655 -240.122 -162.655 -145.366 GPRESSURE: 661100 171.543 -78.312 -235.518 -44.3625 395.708 -152.881 -280.742 -144.341 -180.631 PRESSAVG: 661100 18.2248 -65.5374 -11.4303 -65.5374 -70.201 -57.4754 -11.4303 -57.4754 0.224558 GPRESSAVG: 661100 19.6089 -62.7716 -7.75125 -63.6573 -67.6662 -62.7468 -14.2163 -49.9131 -1.87197 ENERGY: 661100 2896.3637 12445.3694 6553.9102 265.5051 -120830.0736 1406.5351 0.0000 0.0000 31813.6084 -65448.7817 309.7962 -65226.2922 -65226.5193 310.0901 116.6647 128.8733 458578.2185 -17.2505 -16.6431 PRESSURE: 661150 79.7388 -46.1592 115.169 -46.1592 -235.975 -324.304 115.169 -324.304 42.414 GPRESSURE: 661150 161.962 -19.6383 57.4806 -138.142 -322.311 -292.816 114.361 -328.43 79.1336 PRESSAVG: 661150 -0.705052 40.1412 85.2553 40.1412 81.3831 20.8755 85.2553 20.8755 -27.9872 GPRESSAVG: 661150 -5.08486 31.145 86.0029 47.6067 86.198 20.5062 88.454 18.3296 -29.2986 ENERGY: 661150 2939.6128 12464.7131 6586.3528 260.9965 -120785.1312 1293.0430 0.0000 0.0000 31697.9813 -65542.4317 308.6702 -65317.2395 -65325.0449 310.0466 -37.9409 -27.0719 459797.6643 17.5636 17.2715 PRESSURE: 661200 -241.131 137.854 -177.682 137.854 104.831 -238.305 -177.682 -238.305 68.2181 GPRESSURE: 661200 -89.2553 207.719 -151.609 204.872 21.3961 -348.425 -160.887 -315.934 117.45 PRESSAVG: 661200 -48.1161 72.6941 -26.7544 72.6941 -78.9132 -80.8915 -26.7544 -80.8915 -50.639 GPRESSAVG: 661200 -43.1111 68.5169 -21.3162 78.9335 -83.3949 -86.6883 -35.2708 -84.7069 -52.3511 ENERGY: 661200 2859.3771 12515.9524 6605.9974 273.7579 -121077.0394 1509.2729 0.0000 0.0000 31652.2375 -65660.4443 308.2248 -65441.0098 -65431.1963 309.1703 -22.6941 16.5302 460137.7361 -59.2228 -59.6190 PRESSURE: 661250 395.541 11.5726 -133.62 11.5726 13.7072 327.994 -133.62 327.994 -48.9583 GPRESSURE: 661250 321.415 -113.378 -107.554 28.0503 74.0077 349.36 -119.212 133.116 30.4034 PRESSAVG: 661250 -32.2483 -26.9872 -103.897 -26.9872 -55.0099 -47.3968 -103.897 -47.3968 -16.8067 GPRESSAVG: 661250 -28.4383 -28.4619 -102.324 -24.1733 -58.9513 -42.2083 -103.611 -54.0959 -16.3428 ENERGY: 661250 2893.9355 12345.9342 6569.6441 243.1208 -121302.3799 1757.8573 0.0000 0.0000 31891.7695 -65600.1185 310.5573 -65378.2106 -65377.2004 309.8661 120.0965 141.9422 459530.6464 -34.6883 -34.5775 PRESSURE: 661300 172.339 125.913 -9.83352 125.913 186.02 -10.0104 -9.83352 -10.0104 245.778 GPRESSURE: 661300 253.296 71.7224 -63.9177 44.5182 187.78 -76.5862 29.9052 -68.6275 246.889 PRESSAVG: 661300 37.3771 55.2094 30.4907 55.2094 -15.2925 30.1489 30.4907 30.1489 44.5851 GPRESSAVG: 661300 33.6898 60.6933 13.8989 39.4573 -12.5036 27.4013 40.9632 38.9416 42.3823 ENERGY: 661300 2847.6294 12487.9878 6545.6058 242.3158 -121323.5746 1599.0880 0.0000 0.0000 32018.2890 -65582.6588 311.7893 -65362.7160 -65356.5604 310.1008 201.3790 229.3219 458851.7939 22.2232 21.1895 PRESSURE: 661350 1.47045 78.126 214.118 78.126 -367.042 -46.9992 214.118 -46.9992 -638.133 GPRESSURE: 661350 79.95 107.368 178.319 125.803 -352.695 -1.06689 219.814 -105.913 -689.721 PRESSAVG: 661350 -7.80217 31.9215 -89.1545 31.9215 38.1044 99.0648 -89.1545 99.0648 -23.6882 GPRESSAVG: 661350 -0.0158278 35.3109 -83.0615 37.0786 34.3676 86.9988 -78.6315 89.1219 -27.3908 ENERGY: 661350 2917.3463 12547.8276 6568.9216 271.9115 -121052.5733 1440.2812 0.0000 0.0000 31740.7608 -65565.5244 309.0868 -65343.9670 -65345.0418 310.1988 -334.5680 -320.8222 459677.5004 2.2047 2.3203 PRESSURE: 661400 612.257 183.211 131.476 183.211 204.765 -78.31 131.476 -78.31 -77.6763 GPRESSURE: 661400 526.934 256.354 73.7169 75.3063 172.045 -86.2357 145.031 -80.0338 73.9261 PRESSAVG: 661400 58.5746 61.4341 32.4941 61.4341 -73.353 19.5379 32.4941 19.5379 -7.04529 GPRESSAVG: 661400 59.3113 46.2643 30.0807 59.2532 -73.4434 20.3963 27.7653 18.1512 -7.37416 ENERGY: 661400 2851.8256 12421.6253 6561.3412 271.4837 -121222.5425 1455.1890 0.0000 0.0000 31969.9507 -65691.1269 311.3186 -65470.3095 -65467.1818 309.9342 246.4488 257.6349 457594.9400 -7.2746 -7.1688 PRESSURE: 661450 -15.4115 -80.8633 68.7476 -80.8633 -296.158 -74.9972 68.7476 -74.9972 210.93 GPRESSURE: 661450 -50.1124 12.5888 129.079 -68.7335 -198.956 -67.0731 157.737 -20.9791 217.016 PRESSAVG: 661450 23.39 -120.305 -26.6544 -120.305 83 -99.6663 -26.6544 -99.6663 36.6329 GPRESSAVG: 661450 24.5029 -113.72 -19.2491 -113.912 76.3909 -87.3772 -30.7813 -99.4469 40.2938 ENERGY: 661450 2893.8575 12450.4545 6607.6321 271.4236 -120986.8614 1388.9306 0.0000 0.0000 31931.1907 -65443.3724 310.9412 -65222.5306 -65223.3120 310.3551 -33.5464 -10.6843 458398.1535 47.6743 47.0625 PRESSURE: 661500 -99.6899 -68.4494 16.0873 -68.4494 -167.97 -166.966 16.0873 -166.966 350.655 GPRESSURE: 661500 -101.97 -54.7471 -71.255 -108.062 -70.2376 -168.114 -103.73 -255.936 335.765 PRESSAVG: 661500 -73.4621 -13.6141 40.3826 -13.6141 -51.324 -17.826 40.3826 -17.826 -108.004 GPRESSAVG: 661500 -79.6161 -18.4269 36.735 -11.0671 -39.9134 -31.6395 45.3263 -10.0225 -110.245 TIMING: 661500 CPU: 4508.03, 0.0286935/step Wall: 4508.03, 0.0286935/step, 0.721322 hours remaining, 81642 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: 661500 2925.1182 12422.5099 6521.8406 268.5628 -120818.7695 1336.0847 0.0000 0.0000 31926.1947 -65418.4585 310.8925 -65199.9996 -65187.3944 311.0928 27.6648 54.5191 459013.7965 -77.5966 -76.5916 PRESSURE: 661550 213.64 114.689 21.585 114.689 -160.132 73.2847 21.585 73.2847 274.406 GPRESSURE: 661550 245.197 151.467 130.263 80.3386 -86.5264 -43.0064 6.40713 -70.4561 231.314 PRESSAVG: 661550 -46.9319 -0.256115 -23.3902 -0.256115 12.1302 -52.1278 -23.3902 -52.1278 -103.411 GPRESSAVG: 661550 -48.0232 -4.20431 -21.1743 -6.85004 12.5448 -51.011 -25.5601 -45.2728 -98.1 ENERGY: 661550 2879.4492 12540.2438 6581.1327 252.9071 -120824.7610 1369.3516 0.0000 0.0000 31857.0330 -65344.6435 310.2190 -65121.2184 -65126.4322 310.6779 109.3046 129.9952 458451.6799 -46.0708 -44.5262 PRESSURE: 661600 140.305 -10.0867 -229.728 -10.0867 -170.492 -33.8658 -229.728 -33.8658 -278.039 GPRESSURE: 661600 200.598 -48.2506 -226.999 253.191 -242.718 -45.6134 -254.551 49.662 -220.449 PRESSAVG: 661600 10.2475 10.5065 -102.133 10.5065 -25.8805 -19.4299 -102.133 -19.4299 -20.2018 GPRESSAVG: 661600 10.51 11.908 -95.9718 11.9612 -30.6377 -12.0364 -109.229 -16.2945 -15.0063 ENERGY: 661600 2888.5294 12472.0063 6563.9565 264.2669 -120798.0386 1300.4479 0.0000 0.0000 31975.0694 -65333.7622 311.3684 -65112.5141 -65107.5358 311.9415 -102.7419 -87.5232 458000.5754 -11.9449 -11.7113 PRESSURE: 661650 -506.276 -97.8917 88.9516 -97.8917 57.879 -49.2654 88.9516 -49.2654 281.106 GPRESSURE: 661650 -425.96 -158.384 90.8739 -153.664 146.945 -102.171 57.2708 54.5848 170.412 PRESSAVG: 661650 23.4747 -62.2207 34.7859 -62.2207 -40.0205 96.8134 34.7859 96.8134 94.7566 GPRESSAVG: 661650 30.9049 -56.5068 28.5634 -54.0506 -40.5536 88.9396 32.9621 88.092 91.281 ENERGY: 661650 2923.8063 12389.5953 6538.6635 270.4508 -120748.8137 1159.9953 0.0000 0.0000 32044.3906 -65421.9119 312.0435 -65199.2186 -65200.2153 311.6537 -55.7637 -36.2010 458345.5050 26.0703 27.2108 PRESSURE: 661700 -319.197 239.541 82.4949 239.541 6.80885 128.168 82.4949 128.168 -252.763 GPRESSURE: 661700 -315.57 218.969 17.7245 239.422 -9.08717 156.581 -30.7719 32.7626 -151.886 PRESSAVG: 661700 102.029 37.3951 -24.5674 37.3951 -67.0677 -1.4258 -24.5674 -1.4258 -9.81847 GPRESSAVG: 661700 94.9566 25.8571 -20.3919 29.2971 -68.8119 -7.58671 -24.9078 -5.57129 -12.6491 ENERGY: 661700 2934.7540 12384.1574 6538.1470 255.1238 -120937.2744 1347.0755 0.0000 0.0000 31894.9478 -65583.0690 310.5882 -65358.9559 -65365.5597 310.3976 -188.3837 -158.8477 458723.8727 8.3811 4.4985 PRESSURE: 661750 92.5947 -169.931 -1.02722 -169.931 83.7355 59.9387 -1.02722 59.9387 84.4587 GPRESSURE: 661750 191.282 17.9933 71.5738 -133.735 106.489 179.558 -2.6666 16.7556 31.7453 PRESSAVG: 661750 -53.3969 -40.8543 70.2261 -40.8543 3.65104 13.659 70.2261 13.659 -38.8988 GPRESSAVG: 661750 -59.3188 -35.112 67.9033 -40.1837 6.51088 16.0539 66.7928 10.2344 -34.2204 ENERGY: 661750 2898.4585 12442.8411 6536.6427 250.7555 -121228.9588 1472.4714 0.0000 0.0000 31984.4229 -65643.3666 311.4595 -65419.1731 -65427.1572 310.2386 86.9296 109.8388 457498.9840 -29.5482 -29.0094 PRESSURE: 661800 2.06173 -7.26773 31.3458 -7.26773 89.3607 12.5057 31.3458 12.5057 -45.6624 GPRESSURE: 661800 99.292 68.5168 21.1116 -58.5889 -23.8321 136.852 240.468 -28.3162 69.7061 PRESSAVG: 661800 37.751 72.9658 -18.1583 72.9658 40.2334 124.149 -18.1583 124.149 81.3529 GPRESSAVG: 661800 44.5663 69.4347 -8.66553 67.6681 36.2145 120.976 -19.7338 134.961 78.1916 ENERGY: 661800 2791.2640 12589.8282 6513.4030 244.4282 -120603.2633 1154.8654 0.0000 0.0000 31609.0790 -65700.3954 307.8045 -65477.7722 -65484.8786 309.2197 15.2534 48.3887 458556.6610 53.1124 52.9908 PRESSURE: 661850 438.18 -328.715 48.2148 -328.715 -221.936 110.695 48.2148 110.695 231.582 GPRESSURE: 661850 420.98 -358.112 -24.5707 -215.801 -162.031 129.74 -6.42121 -33.5609 268.678 PRESSAVG: 661850 45.3497 -120.749 85.2433 -120.749 10.1821 42.0225 85.2433 42.0225 -3.27217 GPRESSAVG: 661850 46.1296 -117.361 76.9974 -104.827 14.5471 46.8036 92.9539 41.9787 -10.4993 ENERGY: 661850 2835.5828 12375.0556 6482.5827 250.6583 -120617.3333 1270.4902 0.0000 0.0000 31678.7077 -65724.2560 308.4825 -65503.6674 -65504.1049 309.2537 149.2752 175.8753 459313.0468 17.4199 16.7258 PRESSURE: 661900 50.9645 399.474 -188.611 399.474 -208.694 -106.997 -188.611 -106.997 -160.19 GPRESSURE: 661900 100.971 163.637 -110.748 286.884 -240.711 -27.7359 -18.8922 -21.6244 -153.389 PRESSAVG: 661900 -64.2817 -61.0494 71.618 -61.0494 -29.3642 74.0672 71.618 74.0672 -29.1551 GPRESSAVG: 661900 -66.7142 -62.5947 83.6312 -79.5048 -19.6717 76.1766 74.8824 81.5888 -36.9244 ENERGY: 661900 2870.4078 12315.3363 6529.9864 263.0478 -120911.5983 1203.2530 0.0000 0.0000 31997.0844 -65732.4826 311.5828 -65515.1795 -65502.6937 309.2858 -105.9729 -97.7097 458826.3335 -40.9336 -41.1034 PRESSURE: 661950 -138.195 417.725 228.929 417.725 -205.522 -16.5517 228.929 -16.5517 413.697 GPRESSURE: 661950 -11.912 412.16 216.338 409.136 -217.999 -27.3905 142.385 -97.0859 406.617 PRESSAVG: 661950 55.2804 34.09 9.98364 34.09 -0.830076 -14.0641 9.98364 -14.0641 43.7913 GPRESSAVG: 661950 49.7675 37.2786 4.92794 55.1558 -14.0177 -9.42054 9.15132 -26.2623 49.758 ENERGY: 661950 2898.8289 12409.8814 6491.8803 261.2376 -120590.2668 1173.9305 0.0000 0.0000 31699.9167 -65654.5914 308.6890 -65429.5202 -65447.5607 309.4232 23.3266 58.9023 459334.0311 32.7472 28.5026 PRESSURE: 662000 -243.51 -131.221 -234.582 -131.221 -396.912 -159.162 -234.582 -159.162 -245.887 GPRESSURE: 662000 -196.527 -26.4135 -218.953 -213.174 -406.301 -108.595 -16.4747 -57.9091 -209.455 PRESSAVG: 662000 -6.98945 -110.69 12.715 -110.69 -69.1488 -122.378 12.715 -122.378 -82.5314 GPRESSAVG: 662000 1.05321 -114.222 13.2688 -116.311 -76.4411 -117.928 9.86028 -120.224 -88.0134 TIMING: 662000 CPU: 4522.45, 0.0288429/step Wall: 4522.45, 0.0288429/step, 0.721072 hours remaining, 81687 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: 662000 2885.1519 12477.0628 6566.4018 253.7685 -120958.7998 1169.3606 0.0000 0.0000 31943.0557 -65663.9985 311.0567 -65440.8505 -65447.2012 309.7496 -295.4362 -270.7613 460006.0489 -52.8899 -54.4671 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 662000 WRITING COORDINATES TO DCD FILE AT STEP 662000 WRITING COORDINATES TO RESTART FILE AT STEP 662000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 662000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 662050 176.994 -163.956 160.894 -163.956 -189.534 188.144 160.894 188.144 321.22 GPRESSURE: 662050 260.868 67.6934 64.4491 -200.68 -138.982 228.567 45.8094 52.8899 233.269 PRESSAVG: 662050 84.1128 -20.3916 0.436846 -20.3916 -19.4635 13.2221 0.436846 13.2221 -55.9952 GPRESSAVG: 662050 80.4929 -18.1336 12.5458 -9.90528 -11.672 1.18237 2.47601 21.3187 -55.5808 ENERGY: 662050 2855.8470 12406.8985 6523.8469 271.1854 -120962.6862 1416.3770 0.0000 0.0000 31906.2994 -65582.2319 310.6988 -65360.7498 -65363.1306 310.4699 102.8933 118.3850 459555.5766 2.8847 4.4134 PRESSURE: 662100 -52.2032 -190.472 29.9874 -190.472 107.121 -29.5312 29.9874 -29.5312 216.806 GPRESSURE: 662100 35.4389 37.8142 77.0788 -157.244 120.832 -67.8983 24.1355 -50.4593 245.994 PRESSAVG: 662100 78.5871 -23.1754 111.382 -23.1754 -15.8099 95.9855 111.382 95.9855 49.2865 GPRESSAVG: 662100 75.146 -23.1261 112.079 -30.517 -19.3718 103.755 97.4682 98.8339 49.509 ENERGY: 662100 2925.6021 12485.8625 6571.5476 247.1147 -121293.9708 1488.0969 0.0000 0.0000 31886.9345 -65688.8126 310.5102 -65465.8453 -65468.6094 310.5128 90.5744 134.0881 460012.6950 37.3546 35.0944 PRESSURE: 662150 -228.262 -113.336 -64.5461 -113.336 -86.7717 -5.06311 -64.5461 -5.06311 135.778 GPRESSURE: 662150 -217.15 6.59076 -106.44 -141.913 -9.67706 139.847 144.88 86.0996 162.685 PRESSAVG: 662150 -29.0808 -33.9991 7.68865 -33.9991 28.0198 61.1938 7.68865 61.1938 38.3659 GPRESSAVG: 662150 -26.1327 -38.2898 0.861193 -16.4222 18.4747 56.4724 19.3937 66.8845 42.7703 ENERGY: 662150 2900.8627 12378.9406 6550.1296 270.7769 -121148.1403 1421.8985 0.0000 0.0000 31930.0875 -65695.4444 310.9304 -65475.0078 -65469.3988 310.1749 -59.7520 -21.3808 460068.5318 12.4350 11.7041 PRESSURE: 662200 -17.3664 165.534 109.383 165.534 104.152 -190.937 109.383 -190.937 -123.286 GPRESSURE: 662200 99.8358 113.364 174.789 203.557 147.287 -306.809 103.497 -33.6858 -146.676 PRESSAVG: 662200 -50.4372 30.6205 40.0057 30.6205 -36.2187 -62.9642 40.0057 -62.9642 -9.03734 GPRESSAVG: 662200 -52.9553 26.7413 45.5515 14.5565 -33.907 -48.3008 44.1729 -70.4686 -8.03529 ENERGY: 662200 2905.1596 12387.0960 6538.5453 272.2148 -121059.4583 1345.7000 0.0000 0.0000 32045.4937 -65565.2487 312.0542 -65347.7967 -65330.0327 310.5324 -12.1667 33.4821 459756.2435 -31.8977 -31.6325 PRESSURE: 662250 -178.212 -20.0123 -48.198 -20.0123 -325.918 32.1067 -48.198 32.1067 11.143 GPRESSURE: 662250 -275.34 -140.511 6.91614 43.5829 -227.907 36.8138 -170.157 -122.473 82.076 PRESSAVG: 662250 -73.0633 -87.5237 -49.6896 -87.5237 2.11802 -162.672 -49.6896 -162.672 -73.5016 GPRESSAVG: 662250 -59.5981 -83.9059 -47.2506 -86.3014 1.90893 -178.426 -59.323 -165.258 -84.3306 ENERGY: 662250 2988.4274 12387.8017 6587.0131 274.8494 -120872.0475 1344.5008 0.0000 0.0000 31618.5525 -65670.9025 307.8967 -65449.2621 -65441.9320 309.1073 -164.3292 -140.3901 459319.9167 -48.1490 -47.3399 PRESSURE: 662300 346.158 347.588 297.196 347.588 10.3088 44.8724 297.196 44.8724 -24.1874 GPRESSURE: 662300 367.333 403.205 370.327 202.376 58.6074 155.102 312.155 -27.5993 10.2263 PRESSAVG: 662300 21.7107 56.7006 16.3026 56.7006 21.4985 1.07299 16.3026 1.07299 74.5536 GPRESSAVG: 662300 14.9556 54.377 16.5492 54.6665 18.0647 9.46976 24.6749 -10.3279 79.2192 ENERGY: 662300 2902.0979 12379.0764 6499.0082 254.9815 -120899.1570 1291.3125 0.0000 0.0000 31952.2362 -65620.4443 311.1461 -65400.0980 -65391.1945 308.9466 110.7598 145.3890 459378.8385 39.2543 37.4132 PRESSURE: 662350 204.206 39.3929 0.0498189 39.3929 62.5397 59.7873 0.0498189 59.7873 376.902 GPRESSURE: 662350 181.777 47.1991 162.447 19.3693 194.39 55.5648 -60.2616 -15.4694 357.451 PRESSAVG: 662350 -142.463 13.465 76.2515 13.465 -49.9811 18.5545 76.2515 18.5545 -77.5541 GPRESSAVG: 662350 -130.852 11.2924 75.8736 17.8383 -55.2636 9.37122 70.4808 33.2095 -82.1476 ENERGY: 662350 2887.9992 12384.9861 6497.1891 256.9368 -120996.7943 1320.8727 0.0000 0.0000 31920.1467 -65728.6636 310.8336 -65504.4767 -65508.4697 309.6618 214.5490 244.5392 458848.9376 -89.9994 -89.4209 LDB: TIME 4540.08 LOAD: AVG 2.56835 MAX 2.71885 PROXIES: TOTAL 426 MAXPE 7 MAXPATCH 8 None 0.653479 LDB: TIME 4540.08 LOAD: AVG 2.56835 MAX 2.61936 PROXIES: TOTAL 446 MAXPE 9 MAXPATCH 9 Refine 0.653479 PRESSURE: 662400 358.143 122.989 -41.5711 122.989 184.184 -214.973 -41.5711 -214.973 127.704 GPRESSURE: 662400 300.319 161.997 -93.5956 278.575 218.333 -235.185 -138.666 -117.873 208.7 PRESSAVG: 662400 -81.6743 13.612 67.6725 13.612 -17.2769 -17.1723 67.6725 -17.1723 -80.9821 GPRESSAVG: 662400 -88.5913 13.1389 74.264 12.5449 -12.1472 -3.82138 63.6009 -23.9944 -80.4012 ENERGY: 662400 2922.3928 12371.3943 6586.1173 275.4215 -121219.1119 1528.6853 0.0000 0.0000 31818.5086 -65716.5919 309.8439 -65494.4544 -65490.7811 309.9521 223.3438 242.4505 458793.3643 -59.9778 -60.3799 PRESSURE: 662450 -367.951 -16.9093 -3.94783 -16.9093 83.2762 -92.5464 -3.94783 -92.5464 -320.411 GPRESSURE: 662450 -192.169 54.4922 -87.3001 -223.44 -61.3406 -107.853 -29.7635 -138.827 -288.913 PRESSAVG: 662450 32.5936 -14.6793 156.247 -14.6793 -28.6465 35.1654 156.247 35.1654 -6.41487 GPRESSAVG: 662450 37.9121 -25.9007 146.327 -15.4069 -34.6196 25.2922 165.121 28.8608 -8.51641 ENERGY: 662450 2799.5338 12412.7418 6545.8473 265.3447 -121193.7803 1361.3186 0.0000 0.0000 32022.7572 -65786.2370 311.8328 -65564.6442 -65562.8289 309.6812 -201.6954 -180.8074 458946.2686 -0.8226 -1.7413 PRESSURE: 662500 -10.5995 -213.772 -15.5223 -213.772 144.438 -178.474 -15.5223 -178.474 -45.4496 GPRESSURE: 662500 98.2043 -352.976 -34.7346 -177.817 179.785 -44.901 -39.2991 -105.265 -68.3479 PRESSAVG: 662500 -29.4222 -7.04639 -67.0002 -7.04639 -11.7329 -48.336 -67.0002 -48.336 -24.2607 GPRESSAVG: 662500 -30.5149 0.377822 -66.4779 -4.40005 -13.8091 -54.2063 -76.7121 -38.2866 -21.2506 TIMING: 662500 CPU: 4536.78, 0.0286551/step Wall: 4536.78, 0.0286551/step, 0.712398 hours remaining, 81617 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: 662500 2870.0355 12454.5235 6527.9621 257.4054 -121443.2578 1555.8018 0.0000 0.0000 31985.8834 -65791.6461 311.4737 -65571.2328 -65569.0609 309.3103 29.4630 69.8805 458469.4045 -21.8052 -21.8582 PRESSURE: 662550 253.032 1.36172 48.3973 1.36172 -157.375 245.267 48.3973 245.267 115.004 GPRESSURE: 662550 266.172 -142.554 37.027 -24.4055 -94.7321 140.404 77.5788 178.824 89.4943 PRESSAVG: 662550 -33.2474 -60.6708 -50.0905 -60.6708 81.268 67.613 -50.0905 67.613 -3.51055 GPRESSAVG: 662550 -33.4716 -66.6962 -51.6178 -64.4643 82.9514 66.2172 -51.9664 54.7368 -6.89659 ENERGY: 662550 2844.9921 12465.4283 6602.3508 246.6220 -120898.2252 1326.2176 0.0000 0.0000 31730.9797 -65681.6347 308.9915 -65458.4212 -65471.4407 309.9480 70.2203 86.9781 458929.6222 14.8367 14.1944 PRESSURE: 662600 -44.384 -114.928 -44.1986 -114.928 -144.116 -213.454 -44.1986 -213.454 26.7968 GPRESSURE: 662600 -65.1915 -238.981 116.145 -85.9864 -5.60238 -172.116 -220.728 -91.9851 47.3661 PRESSAVG: 662600 53.1655 -85.9397 17.0491 -85.9397 -67.5825 -34.663 17.0491 -34.663 -45.8642 GPRESSAVG: 662600 38.9915 -97.4728 32.9789 -74.7425 -57.7876 -33.2368 21.5441 -31.714 -48.5019 ENERGY: 662600 2911.0119 12400.0163 6578.5684 251.4114 -121114.9102 1522.1824 0.0000 0.0000 31784.8728 -65666.8470 309.5163 -65444.8412 -65449.0391 309.4595 -53.9011 -7.8092 459485.1354 -20.0938 -22.4327 PRESSURE: 662650 46.7368 5.64246 193.203 5.64246 72.4701 87.6172 193.203 87.6172 -212.884 GPRESSURE: 662650 144.113 30.4118 114.297 45.1717 58.8912 62.6146 103.6 82.634 -217.792 PRESSAVG: 662650 -34.7116 -24.439 30.7674 -24.439 4.72534 -72.2445 30.7674 -72.2445 11.73 GPRESSAVG: 662650 -26.9572 -18.2189 23.235 -23.2876 -0.2296 -68.2664 13.7592 -71.2093 9.91653 ENERGY: 662650 2859.2351 12349.9546 6550.1562 249.8891 -121124.1324 1453.2981 0.0000 0.0000 31935.6246 -65725.9747 310.9843 -65506.6216 -65498.5341 309.3398 -31.2255 -4.9291 458388.5963 -6.0854 -5.7567 PRESSURE: 662700 -303.537 -66.5585 -73.3746 -66.5585 -139.535 -118.605 -73.3746 -118.605 -23.809 GPRESSURE: 662700 -370.12 -126.581 -193.752 -112.86 -136.57 -291.04 159.148 83.8376 62.4345 PRESSAVG: 662700 -44.7035 76.5673 120.57 76.5673 -9.04361 202.792 120.57 202.792 -37.4339 GPRESSAVG: 662700 -53.5749 77.9061 121.787 78.3482 -9.11787 202.105 136.572 212.65 -32.4416 ENERGY: 662700 2841.4084 12493.3218 6604.1809 273.0068 -121081.3776 1315.3890 0.0000 0.0000 31834.0959 -65719.9749 309.9957 -65499.5506 -65496.4712 309.5510 -155.6271 -148.0854 459158.9850 -30.3937 -31.7115 PRESSURE: 662750 -493.012 361.346 -206.785 361.346 -115.234 -46.5884 -206.785 -46.5884 157.409 GPRESSURE: 662750 -460.145 274.178 -145.24 409.768 -8.93297 -101.951 -71.4429 -129.336 96.3018 PRESSAVG: 662750 -55.7915 -34.3458 -162.328 -34.3458 -21.6505 10.0347 -162.328 10.0347 9.92293 GPRESSAVG: 662750 -47.8027 -37.9847 -161.971 -34.7874 -26.2015 7.35912 -165.336 10.6864 11.2345 ENERGY: 662750 2873.5721 12361.0806 6586.6687 284.4998 -121137.0781 1418.2168 0.0000 0.0000 31897.4138 -65715.6263 310.6122 -65496.2359 -65489.7871 309.4408 -150.2792 -124.2588 458672.4863 -22.5064 -20.9233 PRESSURE: 662800 670.55 -47.9612 -376.038 -47.9612 -237.933 -118.965 -376.038 -118.965 286.381 GPRESSURE: 662800 648.717 -132.662 -261.4 5.25384 -80.1114 -120.348 -312.27 -87.9512 217.293 PRESSAVG: 662800 -74.1458 40.4716 -86.0206 40.4716 -28.0426 52.3824 -86.0206 52.3824 2.67724 GPRESSAVG: 662800 -74.2432 52.6948 -83.0532 35.2648 -18.4225 56.2171 -88.9228 48.1962 -4.35632 ENERGY: 662800 2841.4080 12531.5507 6572.0779 274.7295 -121048.6608 1356.2752 0.0000 0.0000 31842.6905 -65629.9290 310.0794 -65407.6713 -65408.9635 309.5785 239.6660 261.9663 458438.0385 -33.1704 -32.3407 PRESSURE: 662850 -433.451 -92.8055 165.162 -92.8055 -71.3605 -126.501 165.162 -126.501 -347.298 GPRESSURE: 662850 -422.436 -20.7229 112.179 -73.8651 -115.981 -76.9926 214.189 -232.644 -209.452 PRESSAVG: 662850 -7.43257 -179.83 3.22768 -179.83 45.3857 54.1993 3.22768 54.1993 -28.742 GPRESSAVG: 662850 -8.04921 -180.591 0.327716 -177.023 38.3127 49.0806 2.53752 53.3528 -24.4345 ENERGY: 662850 2937.2851 12476.7677 6508.3753 265.6409 -121061.9993 1420.0927 0.0000 0.0000 31843.4037 -65610.4340 310.0863 -65388.2533 -65387.8696 309.8023 -284.0365 -249.2898 458915.5498 3.0704 1.9430 PRESSURE: 662900 47.3795 215.021 36.89 215.021 189.148 21.4466 36.89 21.4466 -161.985 GPRESSURE: 662900 185.586 192.508 70.7872 192.541 168.849 28.5523 68.1857 13.4705 -290.645 PRESSAVG: 662900 20.889 -39.574 -28.0172 -39.574 99.885 43.1089 -28.0172 43.1089 29.4367 GPRESSAVG: 662900 15.3663 -39.6692 -34.8994 -40.343 98.5604 40.801 -28.9151 44.3667 30.8969 ENERGY: 662900 2893.6177 12598.6388 6565.1580 269.0635 -121052.7797 1290.6314 0.0000 0.0000 31780.1593 -65655.5108 309.4704 -65432.1926 -65434.9140 310.4588 24.8472 21.2633 459057.8605 50.0702 48.2745 PRESSURE: 662950 85.5049 22.0367 189.544 22.0367 -253.869 43.9042 189.544 43.9042 -284.105 GPRESSURE: 662950 94.0105 1.69392 204.852 94.352 -142.501 -105.103 68.1239 105.908 -262.877 PRESSAVG: 662950 -40.6704 109.333 -3.44067 109.333 -60.1824 -1.52123 -3.44067 -1.52123 -55.6677 GPRESSAVG: 662950 -31.6872 100.56 -1.03118 113.659 -53.2731 -1.55134 -1.6766 -6.9487 -65.3783 ENERGY: 662950 2940.1273 12486.1416 6600.1240 256.7392 -121120.7872 1257.0784 0.0000 0.0000 31869.4826 -65711.0941 310.3403 -65488.6391 -65490.1282 310.0994 -150.8229 -103.7892 458986.5184 -52.1735 -50.1129 PRESSURE: 663000 -245.689 523.701 245.39 523.701 78.9106 154.486 245.39 154.486 -379.668 GPRESSURE: 663000 -64.3143 414.349 230.251 408.814 -54.3105 124.64 148.432 181.537 -332.115 PRESSAVG: 663000 5.24722 20.4412 2.73531 20.4412 -24.9518 99.1148 2.73531 99.1148 20.5648 GPRESSAVG: 663000 0.237421 21.5053 2.77712 20.4644 -25.7891 98.0196 4.32868 110.619 33.2212 TIMING: 663000 CPU: 4550.97, 0.0283978/step Wall: 4550.97, 0.0283978/step, 0.702057 hours remaining, 81704 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: 663000 2911.0773 12312.0302 6583.3300 261.7081 -121136.5004 1488.4668 0.0000 0.0000 31725.3481 -65854.5400 308.9367 -65634.2326 -65623.9746 309.6333 -182.1487 -150.2467 458873.0592 0.2868 2.5565 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 663000 WRITING COORDINATES TO DCD FILE AT STEP 663000 WRITING COORDINATES TO RESTART FILE AT STEP 663000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 663000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 663050 -242.976 -148.952 88.4626 -148.952 -213.855 -111.899 88.4626 -111.899 169.402 GPRESSURE: 663050 -301.701 -144.485 189.501 -90.0704 -14.2879 -40.3006 66.6587 -70.1023 165.788 PRESSAVG: 663050 -12.6655 29.8005 -56.0137 29.8005 73.2725 98.3805 -56.0137 98.3805 8.59717 GPRESSAVG: 663050 -9.61343 33.4319 -46.0518 29.0835 77.6787 98.691 -54.8956 92.841 0.786961 ENERGY: 663050 2827.7091 12568.6131 6576.3504 271.9860 -121189.3949 1366.7513 0.0000 0.0000 31794.0390 -65783.9460 309.6056 -65562.3626 -65558.8950 309.1322 -95.8096 -50.0669 459094.7218 23.0680 22.9507 PRESSURE: 663100 -119.309 -102.378 115.979 -102.378 -60.128 346.368 115.979 346.368 -330.637 GPRESSURE: 663100 -145.662 36.3585 205.582 -2.26755 -14.2102 234.06 -161.651 374.583 -306.072 PRESSAVG: 663100 -51.1602 -66.6797 63.919 -66.6797 -4.94079 77.8963 63.919 77.8963 16.9922 GPRESSAVG: 663100 -58.1728 -56.5178 58.4029 -60.2557 -3.64461 70.7889 60.1483 80.5606 23.1444 ENERGY: 663100 2941.8334 12476.0403 6519.1325 274.0892 -121311.7348 1623.1207 0.0000 0.0000 31733.7341 -65743.7846 309.0184 -65518.3279 -65531.1921 310.5320 -170.0248 -155.3148 459143.1487 -13.0363 -12.8910 PRESSURE: 663150 -164.309 -180.814 -101.249 -180.814 149.519 -69.3553 -101.249 -69.3553 -1.3373 GPRESSURE: 663150 -206.321 -398.709 -55.4715 -159.906 220.229 -28.1263 -276.236 -242.859 12.1388 PRESSAVG: 663150 14.6282 -99.2808 -43.7839 -99.2808 -44.9133 56.8571 -43.7839 56.8571 15.1283 GPRESSAVG: 663150 21.0128 -112.017 -41.7905 -99.4976 -50.1704 60.0052 -46.6955 53.6133 16.0994 ENERGY: 663150 2933.2821 12387.6740 6542.4614 286.2491 -121143.4046 1546.0300 0.0000 0.0000 31689.6854 -65758.0227 308.5894 -65534.5973 -65538.7380 309.5926 -5.3759 8.6824 458903.9155 -5.0523 -4.3527 PRESSURE: 663200 141.753 19.5626 -104.936 19.5626 -442.479 26.1862 -104.936 26.1862 325.725 GPRESSURE: 663200 152.056 214.216 -164.774 -58.3839 -269.51 216.3 5.69493 171.856 202.528 PRESSAVG: 663200 121.274 -34.4981 -98.6498 -34.4981 -77.6318 72.8769 -98.6498 72.8769 15.6341 GPRESSAVG: 663200 121.106 -33.9243 -97.4442 -45.0701 -76.0223 70.4706 -102.125 82.9855 13.5333 ENERGY: 663200 2881.1119 12456.4596 6564.9938 270.9058 -121047.2973 1411.8078 0.0000 0.0000 31639.5707 -65822.4477 308.1014 -65600.6141 -65599.5439 308.3372 8.3331 28.3582 458521.6812 19.7589 19.5392 PRESSURE: 663250 271.384 -314.73 -215.291 -314.73 85.0121 424.096 -215.291 424.096 -0.478316 GPRESSURE: 663250 285.124 -188.587 -299.834 -347.456 101.088 269.471 -85.5129 379.54 69.5069 PRESSAVG: 663250 -65.0617 -27.6773 37.4113 -27.6773 -66.2784 81.4173 37.4113 81.4173 -50.3135 GPRESSAVG: 663250 -66.1206 -15.9507 34.0669 -28.7035 -59.3223 87.0708 46.688 65.915 -51.7585 ENERGY: 663250 2894.0789 12536.6431 6573.2872 262.1681 -121093.6547 1376.2093 0.0000 0.0000 31572.2506 -65879.0175 307.4459 -65658.8607 -65650.1373 309.2181 118.6392 151.9064 457490.5794 -60.5512 -59.0671 PRESSURE: 663300 299.359 -46.7004 108.505 -46.7004 67.3108 -122.078 108.505 -122.078 14.3469 GPRESSURE: 663300 242.788 -39.6656 92.3197 20.4385 105.18 -103.321 15.6105 -20.0496 111.502 PRESSAVG: 663300 61.4 -55.6549 -63.3653 -55.6549 51.3229 10.0404 -63.3653 10.0404 16.3135 GPRESSAVG: 663300 67.9259 -68.8822 -68.5458 -55.6294 34.5603 3.18303 -70.8021 6.16016 21.1464 ENERGY: 663300 2900.7434 12441.4442 6513.2783 265.7045 -121255.7202 1489.5087 0.0000 0.0000 31790.8025 -65854.2386 309.5741 -65639.1539 -65615.0001 308.6139 127.0054 153.1568 457394.5458 43.0121 41.2109 PRESSURE: 663350 -141.285 137.812 23.4168 137.812 -600.61 -34.5399 23.4168 -34.5399 335.173 GPRESSURE: 663350 -184.954 20.5462 15.9271 130.025 -444.906 134.524 -69.5609 150.875 310.856 PRESSAVG: 663350 30.3559 32.4927 -2.04217 32.4927 27.5397 -94.2285 -2.04217 -94.2285 -23.1737 GPRESSAVG: 663350 31.553 39.049 -4.03653 40.1161 33.6659 -88.8575 -4.05111 -94.2925 -22.7398 ENERGY: 663350 2879.8991 12279.1830 6544.5610 254.9300 -120907.0001 1371.0367 0.0000 0.0000 31719.4284 -65857.9620 308.8790 -65638.1217 -65631.1007 309.2783 -135.5741 -106.3347 457517.6677 11.5740 14.1597 PRESSURE: 663400 -357.145 -39.6684 -212.789 -39.6684 107.568 141.7 -212.789 141.7 146.174 GPRESSURE: 663400 -357.328 0.473821 -169.951 -109.723 113.077 84.8966 -50.5169 148.133 166.911 PRESSAVG: 663400 -29.5537 29.4239 10.9974 29.4239 -18.1495 60.7178 10.9974 60.7178 70.1641 GPRESSAVG: 663400 -33.6124 26.6152 16.0012 19.5358 -13.5126 52.5041 29.8535 68.5813 62.1893 ENERGY: 663400 2930.4767 12365.7007 6557.6568 271.6307 -120962.7413 1352.4676 0.0000 0.0000 31652.2179 -65832.5908 308.2246 -65613.8306 -65607.6706 308.5015 -34.4677 -25.7800 458128.8939 7.4870 5.0214 PRESSURE: 663450 151.17 197.1 22.5838 197.1 218.387 165.65 22.5838 165.65 53.054 GPRESSURE: 663450 179.597 263.898 4.13072 -20.707 107.082 239.66 -36.5938 215.153 178.245 PRESSAVG: 663450 45.4053 -20.3846 12.6177 -20.3846 38.4836 176.495 12.6177 176.495 -35.8228 GPRESSAVG: 663450 45.6818 -20.3124 10.7996 -15.4273 28.6326 169.131 2.97808 179.03 -26.8723 ENERGY: 663450 2966.5719 12537.6747 6583.3503 257.3093 -120868.9665 1333.7166 0.0000 0.0000 31576.8185 -65613.5251 307.4903 -65388.4042 -65404.3791 309.2154 140.8702 154.9746 458588.6113 16.0220 15.8140 PRESSURE: 663500 86.8494 -60.7577 -206.096 -60.7577 -29.2245 -29.9608 -206.096 -29.9608 91.7118 GPRESSURE: 663500 75.6604 65.4469 -242.642 -105.715 52.2755 161.611 -248.405 72.9211 114.699 PRESSAVG: 663500 34.6547 -48.9949 17.9705 -48.9949 65.5832 -5.7456 17.9705 -5.7456 -12.6539 GPRESSAVG: 663500 41.8201 -46.5377 16.5869 -50.5808 66.9238 -3.31322 3.47287 -5.18886 -19.496 TIMING: 663500 CPU: 4565.14, 0.0283386/step Wall: 4565.14, 0.0283386/step, 0.696658 hours remaining, 81622 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: 663500 2846.6330 12485.6426 6503.8757 260.5227 -121161.1420 1420.5414 0.0000 0.0000 31932.3073 -65711.6192 310.9520 -65491.9491 -65483.1131 310.0672 49.7789 80.8783 458018.5321 29.1947 29.7493 PRESSURE: 663550 -203.957 -298.752 -118.212 -298.752 -184.156 107.615 -118.212 107.615 -261.382 GPRESSURE: 663550 -190.936 -307.916 -193.93 -331.899 -84.107 207.227 -87.3293 -40.2178 -297.737 PRESSAVG: 663550 -4.46492 12.5154 -185.985 12.5154 -55.1888 -14.8012 -185.985 -14.8012 70.1043 GPRESSAVG: 663550 -6.20973 -7.00865 -176.803 24.4869 -46.6509 4.42747 -179.206 -30.077 67.143 ENERGY: 663550 2953.1876 12427.0078 6552.4548 250.2710 -120862.3342 1211.3573 0.0000 0.0000 31812.5841 -65655.4718 309.7862 -65434.9375 -65433.1402 309.6293 -216.4983 -190.9268 458507.9635 3.4835 4.7608 PRESSURE: 663600 719.393 56.188 -104.253 56.188 314.135 -167.658 -104.253 -167.658 388.631 GPRESSURE: 663600 746.908 81.2387 -142.255 57.7 269.448 -108.764 -249.914 -100.674 458.579 PRESSAVG: 663600 -7.63103 -70.7704 -1.5676 -70.7704 94.9987 60.5268 -1.5676 60.5268 13.2407 GPRESSAVG: 663600 -6.51292 -60.3253 -2.56583 -85.6019 87.5969 59.1898 -5.91762 67.0901 12.2546 ENERGY: 663600 2818.9771 12455.8910 6580.1691 277.3062 -121396.7348 1771.3203 0.0000 0.0000 31913.9401 -65579.1311 310.7732 -65360.7177 -65349.2733 309.9773 474.0533 491.6450 457417.8435 33.5361 31.1129 PRESSURE: 663650 -338.536 -183.678 -131.088 -183.678 -242.746 18.027 -131.088 18.027 -656.892 GPRESSURE: 663650 -262.149 -50.4117 -216.133 -31.9184 -255.579 9.43694 -164.506 -107.876 -634.547 PRESSAVG: 663650 -42.7534 -134.292 -94.5371 -134.292 -90.1187 68.2388 -94.5371 68.2388 9.40141 GPRESSAVG: 663650 -40.0835 -132.186 -97.8675 -132.533 -94.5019 62.4239 -88.8192 68.4178 16.4649 ENERGY: 663650 2891.8218 12400.4241 6591.3840 290.5759 -121002.2137 1304.4065 0.0000 0.0000 31961.7382 -65561.8632 311.2386 -65339.3746 -65343.4691 310.1967 -412.7250 -384.0919 459057.2611 -41.1569 -39.3735 PRESSURE: 663700 52.2649 -180.579 165.705 -180.579 -262.383 -42.0263 165.705 -42.0263 -50.7987 GPRESSURE: 663700 66.2877 -96.543 78.5297 -150.475 -138.07 -5.78418 210.254 -112.541 -138.409 PRESSAVG: 663700 15.7224 29.0966 -55.9141 29.0966 74.2987 13.8225 -55.9141 13.8225 17.8424 GPRESSAVG: 663700 14.4776 40.8399 -59.4536 18.2695 74.5087 13.2174 -62.1642 13.263 16.2886 ENERGY: 663700 2911.2083 12347.3995 6578.0938 257.9897 -120866.3132 1327.0868 0.0000 0.0000 31903.5814 -65540.9537 310.6723 -65323.8672 -65302.6660 310.0946 -86.9721 -70.0640 459460.1533 35.9545 35.0916 PRESSURE: 663750 170.629 -66.4849 111.549 -66.4849 -73.2496 -65.0616 111.549 -65.0616 37.2078 GPRESSURE: 663750 198.303 -72.4664 96.9505 -58.241 -31.6568 -101.226 88.9291 -184.966 -23.9665 PRESSAVG: 663750 -53.7682 -11.8679 95.4098 -11.8679 -55.044 -46.4035 95.4098 -46.4035 6.64598 GPRESSAVG: 663750 -53.6643 -10.7996 96.9732 -6.53868 -46.8129 -41.1294 100.62 -42.9935 -1.81614 ENERGY: 663750 2833.4458 12492.4148 6571.2375 266.6421 -121086.0496 1490.0207 0.0000 0.0000 31958.2624 -65474.0263 311.2048 -65254.4530 -65245.7525 309.3547 44.8624 47.5597 458949.6936 -34.0554 -34.0978 PRESSURE: 663800 267.958 -11.4664 80.4822 -11.4664 122.721 229.929 80.4822 229.929 384.674 GPRESSURE: 663800 316.427 54.11 97.2212 80.4117 135.72 238.438 -4.37935 178.047 444.034 PRESSAVG: 663800 40.9113 70.9311 -112.142 70.9311 17.0138 17.2485 -112.142 17.2485 -8.12306 GPRESSAVG: 663800 35.4971 66.2008 -109.776 77.0523 9.1889 6.87309 -120.46 15.1324 1.8658 ENERGY: 663800 2879.8313 12527.9975 6574.5731 289.2875 -120872.6978 1341.3498 0.0000 0.0000 31843.5891 -65416.0695 310.0881 -65195.3701 -65188.1146 310.3356 258.4510 298.7267 458800.9573 16.6007 15.5173 PRESSURE: 663850 313.298 -81.0849 -0.146292 -81.0849 83.9932 33.379 -0.146292 33.379 129.757 GPRESSURE: 663850 317.451 -49.9977 -71.5316 -57.9121 112.746 53.8652 36.3283 69.8149 181.156 PRESSAVG: 663850 0.0363662 -13.1416 113.35 -13.1416 4.65313 95.1171 113.35 95.1171 33.0811 GPRESSAVG: 663850 11.3218 -18.1023 113.386 -12.6524 -4.07523 105.817 130.181 104.268 36.4564 ENERGY: 663850 2854.3954 12408.0578 6534.5490 266.1427 -121188.1078 1755.7168 0.0000 0.0000 31890.3020 -65478.9442 310.5430 -65259.0805 -65250.9067 310.3481 175.6829 203.7840 457615.1512 12.5902 14.5677 PRESSURE: 663900 50.5611 -204.416 281.871 -204.416 -182.274 151.579 281.871 151.579 -160.592 GPRESSURE: 663900 -44.7089 -278.129 370.332 -242.433 -57.6042 181.138 194.198 123.663 -71.2238 PRESSAVG: 663900 -53.131 -126.506 3.95707 -126.506 -0.748841 -74.9687 3.95707 -74.9687 41.2589 GPRESSAVG: 663900 -60.531 -123.715 16.7634 -131.669 7.19904 -81.926 -11.1021 -72.8089 44.2759 ENERGY: 663900 2918.6828 12521.7285 6524.6431 281.1333 -120736.4055 1379.1722 0.0000 0.0000 31602.2280 -65508.8177 307.7378 -65284.5984 -65296.0154 309.9517 -97.4351 -57.8456 459331.8309 -4.2070 -3.0187 PRESSURE: 663950 -266.638 -17.4377 324.384 -17.4377 -277.049 -279.591 324.384 -279.591 -236.446 GPRESSURE: 663950 -292.274 -52.2839 351.678 -68.2224 -211.129 -322.572 115.814 -115.677 -250.81 PRESSAVG: 663950 15.3163 45.7791 96.23 45.7791 81.2137 -25.919 96.23 -25.919 -49.1048 GPRESSAVG: 663950 17.2679 44.3574 87.7497 40.5152 78.3051 -27.5103 105.73 -28.679 -47.5939 ENERGY: 663950 2851.9431 12455.0025 6557.0957 258.4844 -120694.7849 1176.6473 0.0000 0.0000 31741.4710 -65654.1408 309.0937 -65432.4795 -65432.3375 308.8472 -260.0445 -251.4044 458766.0973 15.8084 15.9930 WRITING COORDINATES TO DCD FILE AT STEP 664000 WRITING COORDINATES TO RESTART FILE AT STEP 664000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 664000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 664000 -136.951 -36.8502 -137.027 -36.8502 -68.4508 46.7288 -137.027 46.7288 366.189 GPRESSURE: 664000 -106.074 37.1548 -39.6286 132.492 43.4486 99.1698 -163.755 -2.7805 357.004 PRESSAVG: 664000 -2.9919 -85.7152 53.8595 -85.7152 -8.8987 -67.639 53.8595 -67.639 60.0507 GPRESSAVG: 664000 -2.66724 -82.7802 60.6462 -77.3636 -13.7724 -63.7129 45.0881 -63.8904 63.0587 TIMING: 664000 CPU: 4579.33, 0.0283685/step Wall: 4579.33, 0.0283685/step, 0.693453 hours remaining, 81643 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: 664000 2870.3734 12366.4491 6525.7106 258.0318 -121194.6804 1471.7332 0.0000 0.0000 32010.2493 -65692.1330 311.7110 -65470.9514 -65467.9235 310.2734 53.5958 98.1263 458043.7291 16.0534 15.5397 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 664000 PRESSURE: 664050 -310.96 -180.509 -132.588 -180.509 126.603 2.61496 -132.588 2.61496 121.552 GPRESSURE: 664050 -284.273 -123.164 -138.082 -145.966 83.3526 -151.254 -14.9972 -35.5902 195.503 PRESSAVG: 664050 -109.686 -11.4323 -77.7454 -11.4323 -45.5307 -2.09482 -77.7454 -2.09482 -14.5548 GPRESSAVG: 664050 -109.904 -6.80561 -73.3648 -14.193 -40.9535 -3.32206 -71.1344 -3.96759 -13.8628 ENERGY: 664050 2870.3587 12416.0227 6528.0662 268.9071 -120838.7311 1236.7546 0.0000 0.0000 31820.2358 -65698.3861 309.8607 -65476.3089 -65477.6773 309.6940 -20.9352 -1.8057 458963.3020 -56.5905 -54.9067 PRESSURE: 664100 -33.7887 121.61 -94.2304 121.61 -141.214 116.01 -94.2304 116.01 -63.8644 GPRESSURE: 664100 -7.29714 102.828 -266.625 148.544 -144.75 27.7335 -198.25 193.58 -13.1975 PRESSAVG: 664100 -4.70711 71.3443 -99.9626 71.3443 0.574578 -5.78042 -99.9626 -5.78042 30.8366 GPRESSAVG: 664100 0.829257 73.6387 -106.714 70.5751 7.32466 3.1515 -106.745 -7.42217 27.7578 ENERGY: 664100 2865.1832 12689.6758 6484.8835 259.4047 -120650.7056 1100.6971 0.0000 0.0000 31654.2835 -65596.5778 308.2447 -65378.2457 -65366.0633 309.4549 -79.6225 -55.0815 458194.3318 8.9014 11.9706 PRESSURE: 664150 -268.049 -49.0335 -144.562 -49.0335 -429.864 147.667 -144.562 147.667 -261.386 GPRESSURE: 664150 -222.33 -73.3645 -288.467 -30.6019 -382.679 260.69 38.0807 -61.3525 -280.432 PRESSAVG: 664150 93.11 -23.5263 -73.7769 -23.5263 -69.5693 45.9371 -73.7769 45.9371 -52.7123 GPRESSAVG: 664150 90.2664 -17.9682 -74.5517 -24.6563 -66.1537 47.5653 -64.6752 49.8399 -51.9887 ENERGY: 664150 2926.1957 12413.6365 6505.0261 255.2455 -120631.1840 1170.6366 0.0000 0.0000 31967.9114 -65392.5322 311.2987 -65172.0458 -65163.3850 310.6349 -319.7660 -295.1473 457562.2949 -9.7239 -9.2920 PRESSURE: 664200 100.822 -380.083 -152.516 -380.083 56.5175 -84.0078 -152.516 -84.0078 234.32 GPRESSURE: 664200 183.365 -495.452 -238.345 -266.917 -70.5094 -138.624 -136.27 167.798 398.487 PRESSAVG: 664200 89.141 -100.33 -4.73832 -100.33 72.4974 -118.219 -4.73832 -118.219 102.694 GPRESSAVG: 664200 88.7615 -102.846 -3.37354 -96.0445 66.5247 -119.628 -7.59996 -121.703 105.914 ENERGY: 664200 2939.7140 12530.8500 6549.4667 250.0241 -120963.0639 1294.8081 0.0000 0.0000 32036.5336 -65361.6674 311.9670 -65135.4372 -65147.3458 311.7910 130.5529 170.4477 456527.8983 88.1107 87.0667 PRESSURE: 664250 125.468 -210.443 -207.776 -210.443 -25.9884 -149.967 -207.776 -149.967 210.049 GPRESSURE: 664250 196.895 -199.27 -189.738 -196.651 -6.08867 -64.7013 -250.577 -106.452 221.215 PRESSAVG: 664250 -38.2694 -110.343 -149.889 -110.343 -16.6839 -5.98827 -149.889 -5.98827 -15.632 GPRESSAVG: 664250 -41.347 -117.584 -146.847 -111.161 -15.9191 -9.6985 -147.206 4.12316 -12.6559 ENERGY: 664250 2860.2316 12516.6149 6543.3813 264.5587 -120658.4435 1180.4310 0.0000 0.0000 32039.2607 -65253.9654 311.9935 -65032.4066 -65028.4019 310.6760 103.1764 137.3405 457430.9582 -23.5284 -23.3073 PRESSURE: 664300 -502.74 -122.848 -58.2089 -122.848 -260.161 18.5642 -58.2089 18.5642 267.403 GPRESSURE: 664300 -608.116 -272.779 -33.0452 -10.8808 -174.572 -37.1482 -182.4 11.8515 322.856 PRESSAVG: 664300 -41.5695 -101.49 -37.3152 -101.49 -50.4742 39.0096 -37.3152 39.0096 -1.91746 GPRESSAVG: 664300 -39.2657 -101.279 -46.1981 -103.318 -50.8944 35.5761 -34.6498 34.185 -3.99384 ENERGY: 664300 2883.6579 12420.1998 6538.1822 266.8951 -120500.8915 1130.2656 0.0000 0.0000 32031.6785 -65230.0124 311.9197 -65007.5337 -65003.4242 311.3689 -165.1659 -153.2774 458760.4064 -31.3204 -31.3847 PRESSURE: 664350 -141.854 -234.059 -73.9292 -234.059 3.82319 -273.964 -73.9292 -273.964 671.95 GPRESSURE: 664350 -9.31175 -268.935 -24.8884 -225.08 51.4482 -195.74 -67.0412 -217.239 559.605 PRESSAVG: 664350 -1.4283 -85.6519 -127.652 -85.6519 -6.52506 -21.4623 -127.652 -21.4623 21.1841 GPRESSAVG: 664350 -1.49064 -83.8807 -126.027 -83.2747 -9.86159 -23.1313 -133.383 -15.9146 21.2081 ENERGY: 664350 2900.8800 12412.9365 6508.3139 280.0140 -121030.3907 1523.6998 0.0000 0.0000 32175.9465 -65228.6001 313.3246 -65005.3020 -65004.3034 311.5472 177.9729 200.5806 458056.3284 4.4102 3.2853 PRESSURE: 664400 -72.6564 147.285 -12.2392 147.285 -136.017 32.2151 -12.2392 32.2151 -136.471 GPRESSURE: 664400 32.9363 171.912 118.01 34.0825 -90.4204 -70.5941 -66.425 -93.0278 -181.371 PRESSAVG: 664400 -18.3248 -232.513 -26.4659 -232.513 88.7681 113.141 -26.4659 113.141 6.3838 GPRESSAVG: 664400 -17.25 -227.926 -17.7894 -236.169 94.1977 118.576 -28.2618 99.1072 -0.55308 ENERGY: 664400 2850.7119 12476.3373 6525.5337 262.3559 -120712.1451 1469.5927 0.0000 0.0000 32005.6710 -65121.9426 311.6664 -64899.5575 -64895.7836 311.7884 -115.0481 -79.6183 459938.1350 25.6091 25.4649 PRESSURE: 664450 260.996 -176.688 130.189 -176.688 108.208 207.38 130.189 207.38 70.947 GPRESSURE: 664450 298.61 -170.188 129.465 -212.206 165.09 277.556 225.95 122.614 78.6403 PRESSAVG: 664450 52.8101 -82.9726 46.2751 -82.9726 -125.878 12.6504 46.2751 12.6504 43.6303 GPRESSAVG: 664450 53.7726 -78.923 41.6465 -81.5833 -128.864 4.2053 54.7151 6.81841 50.7288 ENERGY: 664450 2906.4777 12477.8319 6578.1583 254.9051 -120993.8703 1596.9109 0.0000 0.0000 31947.5077 -65232.0787 311.1000 -65008.5020 -65008.2261 311.3392 146.7172 180.7799 458840.5413 -9.8124 -8.1210 PRESSURE: 664500 -98.2569 22.7973 -53.9772 22.7973 60.7152 419.577 -53.9772 419.577 235.857 GPRESSURE: 664500 -123.82 89.0738 -141.366 -53.5133 178.712 488.935 -8.93181 481.794 199.555 PRESSAVG: 664500 9.45223 -140.08 56.7246 -140.08 46.9344 46.4561 56.7246 46.4561 49.1 GPRESSAVG: 664500 6.68797 -149.665 58.8058 -139.824 53.4514 41.731 56.6578 58.6829 45.1186 TIMING: 664500 CPU: 4593.57, 0.0284929/step Wall: 4593.57, 0.0284929/step, 0.692535 hours remaining, 81623 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: 664500 2954.7555 12531.0118 6523.7590 255.1673 -120998.4200 1618.3866 0.0000 0.0000 31940.1566 -65175.1831 311.0285 -64952.5147 -64952.5498 311.1727 66.1052 84.8158 458417.2003 35.1622 35.0860 PRESSURE: 664550 101.988 -331.844 435.653 -331.844 222.883 38.313 435.653 38.313 133.872 GPRESSURE: 664550 82.8074 -319.367 423.012 -137.852 204.869 23.4007 391.29 30.0771 190.249 PRESSAVG: 664550 74.1304 -91.7229 31.6288 -91.7229 -79.1239 117.371 31.6288 117.371 0.553558 GPRESSAVG: 664550 76.6252 -82.7503 18.8249 -78.9439 -84.4551 107.069 39.8593 120.625 3.2363 ENERGY: 664550 2866.3297 12387.6841 6570.6648 270.6102 -120636.4412 1333.8260 0.0000 0.0000 32015.0578 -65192.2686 311.7578 -64972.7832 -64960.2962 310.7068 152.9142 159.3084 459962.2537 -1.4800 -1.5312 PRESSURE: 664600 44.7868 175.026 287.986 175.026 -0.342995 27.9509 287.986 27.9509 -369.087 GPRESSURE: 664600 125.633 164.092 272.04 31.7563 53.5214 -62.7056 293.869 26.4735 -395.717 PRESSAVG: 664600 -17.6052 -70.5148 33.7558 -70.5148 67.0553 44.2116 33.7558 44.2116 49.9913 GPRESSAVG: 664600 -18.5514 -70.119 43.7656 -73.9611 71.071 54.9473 27.0733 31.6945 53.3754 ENERGY: 664600 2857.0032 12636.6537 6521.1329 264.5179 -121069.3285 1485.0474 0.0000 0.0000 31933.6361 -65371.3372 310.9650 -65150.1591 -65144.1084 310.5595 -108.2144 -72.1875 458235.1523 33.1471 35.2983 PRESSURE: 664650 336.997 149.484 102.047 149.484 111.636 -177.62 102.047 -177.62 -440.397 GPRESSURE: 664650 260.673 204.381 13.2705 159.917 266.871 -51.3678 75.6482 -115.347 -421.789 PRESSAVG: 664650 23.5732 -94.5848 157.55 -94.5848 -25.5409 47.0986 157.55 47.0986 -10.2235 GPRESSAVG: 664650 20.213 -89.9167 161.101 -113.924 -21.9487 46.585 154.841 58.5358 -12.9941 ENERGY: 664650 2908.4962 12484.7809 6551.6351 265.5642 -120700.3914 1346.3848 0.0000 0.0000 31937.1036 -65206.4265 310.9987 -64983.2008 -64990.8750 310.8345 2.7455 35.2517 458658.4451 -4.0637 -4.9099 PRESSURE: 664700 73.1802 231.303 -99.3885 231.303 208.628 71.6458 -99.3885 71.6458 -272.927 GPRESSURE: 664700 85.2696 143.449 -219.721 270.134 254.882 -11.4173 -58.5628 252.448 -229.929 PRESSAVG: 664700 -57.02 -23.0372 -7.4026 -23.0372 -13.918 103.083 -7.4026 103.083 -65.7451 GPRESSAVG: 664700 -52.3605 -26.314 -14.1943 -8.6161 -18.898 102.469 -3.64351 106.711 -60.0323 ENERGY: 664700 2927.7214 12460.4912 6606.3690 255.0586 -120698.7007 1427.7014 0.0000 0.0000 31955.1880 -65066.1712 311.1748 -64844.5005 -64844.0515 311.4397 2.9606 36.7409 459049.4165 -45.5610 -43.7636 PRESSURE: 664750 162.353 143.632 31.0206 143.632 -167.773 -17.7503 31.0206 -17.7503 -63.0991 GPRESSURE: 664750 293.654 24.3866 56.3433 25.6192 -137.91 -69.4935 -149.649 91.3358 -179.659 PRESSAVG: 664750 85.0594 -46.7033 23.2543 -46.7033 -53.5851 95.9886 23.2543 95.9886 57.7562 GPRESSAVG: 664750 85.6207 -42.1198 34.8201 -60.2168 -54.7584 95.2509 19.9016 88.3882 52.4283 ENERGY: 664750 2883.7724 12323.5931 6541.5214 256.0044 -120611.5249 1487.5204 0.0000 0.0000 32242.8168 -64876.2963 313.9757 -64653.7227 -64656.5611 311.5794 -22.8399 -7.9720 459020.9448 29.7435 27.7636 PRESSURE: 664800 63.1486 -191.49 -38.4874 -191.49 341.114 128.881 -38.4874 128.881 216.754 GPRESSURE: 664800 94.8075 53.294 -135.901 -12.4317 341.452 210.737 -189.129 226.851 230.575 PRESSAVG: 664800 -29.4347 4.70187 -48.825 4.70187 16.2723 63.3405 -48.825 63.3405 -104.075 GPRESSAVG: 664800 -28.2567 -0.89983 -50.2952 22.2975 19.0024 70.8746 -44.5877 57.1422 -112.759 ENERGY: 664800 2863.3518 12486.8476 6574.8527 271.9185 -120248.8296 1217.0784 0.0000 0.0000 31992.0799 -64842.7006 311.5341 -64617.1376 -64631.8525 311.7343 207.0056 222.2779 460533.3450 -39.0790 -40.6710 PRESSURE: 664850 -363.371 90.4857 -113.533 90.4857 146.61 320.798 -113.533 320.798 -169.677 GPRESSURE: 664850 -341.428 71.0351 -116.7 42.1491 169.306 356.803 -197.361 186.861 -190.312 PRESSAVG: 664850 32.3368 20.7065 -27.3946 20.7065 66.7187 111.359 -27.3946 111.359 130.803 GPRESSAVG: 664850 32.3579 21.5553 -28.4971 12.4714 67.9329 109.829 -42.6276 112.544 127.662 ENERGY: 664850 2919.2070 12433.9550 6566.7809 283.6916 -120430.4802 1232.3203 0.0000 0.0000 32095.7581 -64898.7673 312.5437 -64678.6860 -64672.0938 312.3817 -128.8125 -120.8115 460663.7479 76.6196 75.9843 PRESSURE: 664900 164.473 120.415 -11.8787 120.415 -165.753 -61.5984 -11.8787 -61.5984 98.4044 GPRESSURE: 664900 148.965 31.8078 38.3831 78.0886 -70.1422 -54.9843 -91.6706 33.464 18.4169 PRESSAVG: 664900 -17.0398 10.9468 32.2597 10.9468 -20.9368 -83.6013 32.2597 -83.6013 -7.64215 GPRESSAVG: 664900 -23.9912 -5.13921 31.8628 16.5352 -32.1266 -83.0599 41.4901 -84.5331 3.75653 ENERGY: 664900 2937.6982 12497.0776 6531.0836 240.7491 -120704.1558 1587.2428 0.0000 0.0000 31958.7133 -64951.5913 311.2092 -64727.0204 -64736.4284 312.3158 32.3747 32.4134 460096.9185 -15.2063 -17.4537 PRESSURE: 664950 371.182 281.383 30.0219 281.383 82.5272 -102.41 30.0219 -102.41 179.541 GPRESSURE: 664950 380.727 217.789 176.145 487.317 119.043 -124.751 -10.4319 -128.19 188.694 PRESSAVG: 664950 29.3732 -45.223 -79.4403 -45.223 54.8523 -64.3431 -79.4403 -64.3431 21.2191 GPRESSAVG: 664950 26.6119 -38.2953 -74.9338 -42.9638 55.9643 -68.2779 -70.3752 -68.1088 22.142 ENERGY: 664950 2850.8009 12498.5735 6607.3342 271.4643 -120636.1824 1451.0891 0.0000 0.0000 32034.2908 -64922.6297 311.9451 -64698.0921 -64704.4799 311.5562 211.0835 229.4881 459924.9787 35.1482 34.9060 PRESSURE: 665000 -555.426 -110.174 294.802 -110.174 -365.762 -470.479 294.802 -470.479 48.0792 GPRESSURE: 665000 -412.892 -130.482 399.252 -38.9176 -323.816 -391.603 28.9814 -496.832 -45.0807 PRESSAVG: 665000 -46.2747 24.2649 70.5046 24.2649 -55.8641 22.911 70.5046 22.911 24.6274 GPRESSAVG: 665000 -35.0653 20.294 72.2465 26.9109 -55.2525 16.3881 51.4567 28.7082 16.7053 TIMING: 665000 CPU: 4607.79, 0.0284334/step Wall: 4607.79, 0.0284334/step, 0.68714 hours remaining, 81691 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: 665000 2871.9284 12705.2795 6593.5471 247.6429 -120441.9248 1202.4373 0.0000 0.0000 31860.3431 -64960.7465 310.2513 -64736.5169 -64741.4363 311.5080 -291.0363 -260.5962 459392.2400 -25.8372 -24.5375 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 665000 WRITING COORDINATES TO DCD FILE AT STEP 665000 WRITING COORDINATES TO RESTART FILE AT STEP 665000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 665000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 665050 285.321 101.785 20.5338 101.785 -14.6694 -46.4446 20.5338 -46.4446 -292.876 GPRESSURE: 665050 171.158 -133.451 88.7559 7.29664 70.7875 -99.3933 -7.56273 -33.743 -138.122 PRESSAVG: 665050 49.8076 -28.5019 123.562 -28.5019 -53.4114 -56.0733 123.562 -56.0733 -55.287 GPRESSAVG: 665050 43.0808 -22.1375 118.692 -44.4026 -59.4506 -44.4677 130.679 -62.5957 -50.1542 ENERGY: 665050 2846.4514 12548.3266 6548.2471 247.8557 -120689.4135 1467.8793 0.0000 0.0000 31999.9908 -65030.6627 311.6111 -64809.5252 -64800.5579 311.2303 -7.4080 34.6077 459970.4020 -19.6303 -22.1747 PRESSURE: 665100 162.577 -53.1407 39.7774 -53.1407 -427.669 154.068 39.7774 154.068 417.998 GPRESSURE: 665100 286.524 -82.1279 47.2167 72.3878 -384.638 243.118 76.9668 116.402 383.502 PRESSAVG: 665100 196.206 -18.071 -6.15365 -18.071 -28.9114 57.567 -6.15365 57.567 69.4836 GPRESSAVG: 665100 206.642 -12.0687 -7.23966 -21.3579 -23.8809 57.2256 6.96471 65.9143 59.1378 ENERGY: 665100 2908.6607 12543.7090 6600.2440 251.9596 -120802.9083 1403.6977 0.0000 0.0000 32190.3340 -64904.3032 313.4647 -64682.8228 -64676.9911 311.2101 50.9687 95.1291 459842.6654 78.9260 80.6329 PRESSURE: 665150 78.0401 -131.72 71.9456 -131.72 117.864 116.245 71.9456 116.245 206.382 GPRESSURE: 665150 119.905 -197.009 76.247 -93.8487 59.6877 105.426 27.7643 114.995 339.959 PRESSAVG: 665150 -20.9614 -67.2462 79.1894 -67.2462 -28.6533 102.123 79.1894 102.123 44.3553 GPRESSAVG: 665150 -20.1262 -77.7682 85.9227 -55.0406 -30.4221 102.113 76.1037 108.373 43.3418 ENERGY: 665150 2891.0269 12483.5028 6558.2352 235.5785 -120620.5466 1429.7806 0.0000 0.0000 31981.9571 -65040.4655 311.4355 -64818.2032 -64810.2427 313.0507 134.0955 173.1838 458616.0561 -1.7531 -2.4022 PRESSURE: 665200 129.856 48.0539 253.673 48.0539 121.046 20.8186 253.673 20.8186 -186.484 GPRESSURE: 665200 87.1767 35.3819 166.513 14.9724 201.037 56.1872 190.841 -86.4655 -132.178 PRESSAVG: 665200 32.8794 -104.125 113.033 -104.125 -16.1923 58.0083 113.033 58.0083 -30.8155 GPRESSAVG: 665200 27.6591 -104.38 105.155 -115.642 -18.1847 61.5103 117.575 51.4029 -20.7687 ENERGY: 665200 2848.0047 12583.9361 6542.9878 257.9193 -120703.4654 1441.8779 0.0000 0.0000 31793.4748 -65235.2649 309.6001 -65013.8146 -65004.9494 311.3434 21.4728 52.0121 458922.0150 -4.7095 -3.7648 PRESSURE: 665250 -506.56 -205.192 103.482 -205.192 -212.504 225.918 103.482 225.918 -56.381 GPRESSURE: 665250 -483.423 -127.715 81.8638 -83.457 -116.361 199.065 192.024 220.799 -133.431 PRESSAVG: 665250 -69.2254 -146.047 57.2976 -146.047 -49.0634 59.0335 57.2976 59.0335 6.61803 GPRESSAVG: 665250 -72.0576 -132.936 64.0459 -146.925 -44.4964 52.9488 46.2751 49.8782 2.14812 ENERGY: 665250 2912.1982 12666.5986 6554.9071 241.2336 -120928.2921 1466.6555 0.0000 0.0000 31839.2300 -65247.4693 310.0457 -65017.6866 -65039.7004 311.2434 -258.4816 -244.4049 460395.7978 -37.2236 -38.1353 PRESSURE: 665300 146.884 195.812 -206.639 195.812 -409.235 57.2737 -206.639 57.2737 -253.515 GPRESSURE: 665300 182.163 173.741 -215.974 -28.4985 -324.247 44.4934 -137.826 84.1722 -304.213 PRESSAVG: 665300 18.3556 -32.6765 -7.85228 -32.6765 -77.2793 24.3771 -7.85228 24.3771 41.4208 GPRESSAVG: 665300 20.3361 -32.9818 -1.32407 -38.5085 -85.2056 30.825 0.0919536 20.3605 45.4095 ENERGY: 665300 2883.0033 12587.5587 6494.2668 267.5427 -121046.4665 1515.8660 0.0000 0.0000 32087.9713 -65210.2578 312.4679 -64984.3666 -64994.0933 311.0131 -171.9551 -148.7656 460009.8042 -5.8343 -6.4866 PRESSURE: 665350 -310.089 -27.0462 29.2607 -27.0462 380.867 -15.0715 29.2607 -15.0715 173.787 GPRESSURE: 665350 -233.57 -10.3188 5.54879 -60.0733 310.494 53.4725 201.444 118.169 295.933 PRESSAVG: 665350 -76.7941 -128.612 -38.1553 -128.612 -100.615 -22.7135 -38.1553 -22.7135 49.1236 GPRESSAVG: 665350 -72.864 -125.792 -47.6328 -125.925 -95.4722 -18.9649 -43.6024 -12.2458 49.3239 ENERGY: 665350 2899.4962 12512.0262 6524.5384 252.2605 -120996.1764 1557.0219 0.0000 0.0000 31972.4334 -65278.3999 311.3428 -65053.7916 -65055.1653 311.9482 81.5214 124.2861 459941.3369 -42.7617 -39.6708 PRESSURE: 665400 -133.311 291.953 258.49 291.953 -570.713 130.471 258.49 130.471 -238.434 GPRESSURE: 665400 -99.4672 261.571 224.515 17.9452 -488.097 85.4317 398.116 49.7496 -262.315 PRESSAVG: 665400 -41.7656 -57.1904 119.326 -57.1904 -9.68331 90.2295 119.326 90.2295 -27.3827 GPRESSAVG: 665400 -45.7763 -59.0599 119.154 -53.0063 -11.2746 83.3625 129.7 80.5103 -19.9055 ENERGY: 665400 2932.7826 12520.4527 6532.8349 259.5771 -121053.9130 1490.8215 0.0000 0.0000 32074.2868 -65243.1575 312.3346 -65020.0581 -65020.3246 311.4597 -314.1524 -283.2929 459848.1088 -26.2772 -25.6522 PRESSURE: 665450 84.9196 -135.233 -125.653 -135.233 67.3551 393.869 -125.653 393.869 358.804 GPRESSURE: 665450 121.402 -159.832 -296.443 -38.6996 148.982 404.545 -32.69 357.34 311.964 PRESSAVG: 665450 35.8709 -103.95 123.65 -103.95 -14.3583 25.5648 123.65 25.5648 27.5522 GPRESSAVG: 665450 42.358 -107.183 137.466 -102.846 -10.0396 28.1718 121.687 20.2391 15.9682 ENERGY: 665450 2889.2546 12578.4286 6624.8382 264.1796 -121058.4789 1527.6685 0.0000 0.0000 31997.0012 -65177.1082 311.5820 -64954.9544 -64947.8767 311.4283 170.3594 194.1160 460251.7469 16.3549 16.0955 PRESSURE: 665500 -76.7592 -175.27 60.8067 -175.27 23.9498 -249.932 60.8067 -249.932 217.014 GPRESSURE: 665500 7.38328 -124.616 -123.58 -179.403 12.7699 -361.152 111.946 -116.108 219.782 PRESSAVG: 665500 19.1916 -34.651 28.9773 -34.651 -38.4878 -30.7183 28.9773 -30.7183 -78.1317 GPRESSAVG: 665500 20.5938 -20.8331 17.8374 -37.4763 -30.8954 -36.912 26.6388 -27.0459 -80.5202 TIMING: 665500 CPU: 4622.15, 0.0287182/step Wall: 4622.15, 0.0287182/step, 0.690034 hours remaining, 81650 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: 665500 2967.7101 12454.2338 6547.8328 247.6025 -121047.7296 1555.5912 0.0000 0.0000 32026.1097 -65248.6494 311.8655 -65023.1023 -65025.8433 312.0499 54.7348 79.9784 460431.2856 -32.4760 -30.2739 PRESSURE: 665550 -24.093 -25.5699 -5.82237 -25.5699 -27.5785 -280.141 -5.82237 -280.141 -37.876 GPRESSURE: 665550 62.9045 -46.68 -99.5924 -229.901 -103.763 -353.703 169.472 -272.021 16.3214 PRESSAVG: 665550 47.1072 58.3178 45.6641 58.3178 -36.9651 -13.6627 45.6641 -13.6627 42.3251 GPRESSAVG: 665550 46.8029 54.8133 57.6976 48.3637 -45.9137 -21.1687 47.7008 -16.0098 53.1331 ENERGY: 665550 2914.6807 12583.5996 6570.8677 261.2677 -120802.8231 1442.9136 0.0000 0.0000 31954.7059 -65074.7879 311.1701 -64853.2396 -64842.0036 311.5364 -29.8492 -8.1790 459246.5659 17.4891 18.0074 PRESSURE: 665600 -239.275 355.878 -72.2389 355.878 -106.745 -108.582 -72.2389 -108.582 215.148 GPRESSURE: 665600 -252.341 312.104 -17.6386 278.153 -148.378 41.5306 -98.7838 -183.875 431.814 PRESSAVG: 665600 -36.1706 -166.556 -5.77022 -166.556 -67.3785 10.5022 -5.77022 10.5022 -71.7036 GPRESSAVG: 665600 -30.3375 -165.299 -10.1154 -158.368 -72.8177 14.7412 -2.89021 20.6575 -68.4207 ENERGY: 665600 2880.6597 12509.5437 6583.3872 255.0195 -120908.4700 1531.2673 0.0000 0.0000 31961.9967 -65186.5958 311.2411 -64962.6925 -64959.5314 310.9865 -43.6239 10.3647 458658.2586 -58.4176 -57.1920 PRESSURE: 665650 -110.652 22.0901 205.962 22.0901 -333.965 -210.344 205.962 -210.344 -209.545 GPRESSURE: 665650 -47.097 33.5064 147.421 -174.301 -318.296 -344.153 157.257 -71.2492 -224.614 PRESSAVG: 665650 70.6244 -24.1993 34.0843 -24.1993 3.22865 27.7933 34.0843 27.7933 23.6589 GPRESSAVG: 665650 53.8281 -32.0934 26.8652 -30.3274 15.2764 39.4641 36.8844 14.0024 21.7573 ENERGY: 665650 2874.7634 12498.0640 6562.5603 259.6561 -120702.6120 1304.5518 0.0000 0.0000 31869.0624 -65333.9540 310.3362 -65111.2587 -65107.4747 310.9953 -218.0539 -196.6691 459842.4647 32.5040 30.2873 PRESSURE: 665700 -155.669 18.5715 -197.744 18.5715 -3.40901 -172.728 -197.744 -172.728 -80.7472 GPRESSURE: 665700 -23.4568 -117.068 -114.743 136.859 -24.2825 -255.426 -176.044 -170.207 -86.5316 PRESSAVG: 665700 -59.9301 -12.3693 -50.3585 -12.3693 -47.8262 -5.67511 -50.3585 -5.67511 61.8896 GPRESSAVG: 665700 -47.1771 2.17821 -41.3501 -10.4133 -57.4697 -14.8196 -53.6371 -9.16711 61.8494 ENERGY: 665700 2866.5383 12399.5428 6546.9613 280.7271 -120744.1740 1347.5836 0.0000 0.0000 32040.3047 -65262.5160 312.0037 -65040.6354 -65037.6747 310.9214 -79.9418 -44.7570 459852.6209 -15.2889 -14.2658 PRESSURE: 665750 -13.3807 242.235 51.1092 242.235 15.6129 -112.92 51.1092 -112.92 291.63 GPRESSURE: 665750 -26.0906 200.781 -72.5109 275.788 89.9511 -44.1619 -52.2583 -41.3732 318.003 PRESSAVG: 665750 40.8809 75.7243 96.0173 75.7243 -15.7786 24.0632 96.0173 24.0632 9.2961 GPRESSAVG: 665750 31.0956 59.7002 85.3356 82.6518 -15.8462 29.9781 96.7968 25.5164 16.8856 ENERGY: 665750 2895.5734 12529.0142 6505.9753 242.5238 -120910.6222 1461.7245 0.0000 0.0000 32020.4539 -65255.3572 311.8104 -65032.3505 -65034.6179 311.5393 97.9541 127.2879 459142.2770 11.4661 10.7116 PRESSURE: 665800 -45.6952 477.592 336.712 477.592 -175.541 -183.558 336.712 -183.558 280.882 GPRESSURE: 665800 39.8607 322.089 335.864 540.117 -175.68 -83.1693 278.411 -111.103 240.067 PRESSAVG: 665800 -36.8482 112.018 49.4936 112.018 -112.676 -11.4589 49.4936 -11.4589 41.4032 GPRESSAVG: 665800 -40.0577 117.427 55.0171 108.258 -103.935 -13.8996 44.4906 -15.9351 33.7624 ENERGY: 665800 2911.6421 12389.0845 6584.6773 260.4204 -120713.2112 1270.9975 0.0000 0.0000 31945.4015 -65350.9878 311.0795 -65126.6265 -65132.3512 310.8439 19.8820 34.7494 459044.3726 -36.0404 -36.7433 PRESSURE: 665850 320.733 -94.5218 277.506 -94.5218 -0.998037 28.5859 277.506 28.5859 83.7515 GPRESSURE: 665850 240.729 -121.33 234.93 -190.497 67.3525 -106.359 240.286 94.9278 192.98 PRESSAVG: 665850 -57.9153 103.674 100.613 103.674 -46.2766 -23.9762 100.613 -23.9762 -8.37173 GPRESSAVG: 665850 -48.385 107.204 99.6559 101.435 -56.47 -15.9772 99.8003 -23.3287 -7.79581 ENERGY: 665850 2906.8502 12396.6320 6575.8866 266.0827 -121076.4382 1468.1289 0.0000 0.0000 31999.7021 -65463.1556 311.6083 -65239.4342 -65243.0262 310.5029 134.4955 167.0204 458348.4278 -37.5212 -37.5503 PRESSURE: 665900 -266.999 186.446 -251.384 186.446 -156.846 177.103 -251.384 177.103 -130.977 GPRESSURE: 665900 -195.604 144.819 -180.13 230.481 -141.957 166.313 -319.88 93.6504 -166.468 PRESSAVG: 665900 -4.78227 21.7532 -49.6839 21.7532 -40.7491 38.8385 -49.6839 38.8385 -8.31296 GPRESSAVG: 665900 -0.833851 13.7421 -47.6807 7.97048 -38.4907 25.5273 -36.6615 39.5087 -14.6122 ENERGY: 665900 2845.7675 12606.8685 6628.7606 279.3710 -120648.1875 1167.7063 0.0000 0.0000 31726.3875 -65393.3262 308.9468 -65166.5235 -65183.6960 310.6459 -184.9409 -168.0098 459031.4609 -17.9481 -17.9789 PRESSURE: 665950 -80.1123 -149.677 256.547 -149.677 -56.197 -118.984 256.547 -118.984 -356.51 GPRESSURE: 665950 -119.214 -204.846 381.152 -49.9141 -3.73566 -115.241 153.821 -118.544 -299.597 PRESSAVG: 665950 -6.41441 80.0633 72.1323 80.0633 -143.262 -20.5136 72.1323 -20.5136 -21.4472 GPRESSAVG: 665950 -14.8763 83.7243 64.4993 94.1976 -133.563 -27.0362 70.1829 -26.5794 -20.4332 ENERGY: 665950 2854.4278 12466.3010 6589.6615 255.9878 -120813.0772 1378.4776 0.0000 0.0000 31861.0600 -65407.1613 310.2582 -65188.3567 -65175.3698 310.7047 -164.2731 -140.8490 459093.9865 -57.0412 -56.2910 PRESSURE: 666000 54.2884 -180.37 137.711 -180.37 -234.486 228.554 137.711 228.554 -105.057 GPRESSURE: 666000 66.4715 -166.173 162.787 -147.221 -107.435 293.905 73.7864 243.738 -130.582 PRESSAVG: 666000 50.2561 -91.5267 125.754 -91.5267 -22.0183 66.8509 125.754 66.8509 31.6424 GPRESSAVG: 666000 58.662 -80.852 129.686 -104.86 -26.7236 79.2791 129.959 67.4613 31.9457 TIMING: 666000 CPU: 4636.44, 0.0285767/step Wall: 4636.44, 0.0285767/step, 0.682665 hours remaining, 81691 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: 666000 2936.3413 12374.1021 6559.9565 288.6995 -120612.4475 1202.3220 0.0000 0.0000 31776.5036 -65474.5225 309.4348 -65252.0895 -65252.7844 309.8612 -95.0847 -57.1819 459411.8782 19.9601 21.2947 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 666000 WRITING COORDINATES TO DCD FILE AT STEP 666000 WRITING COORDINATES TO RESTART FILE AT STEP 666000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 666000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 666050 88.3503 -69.1326 226.234 -69.1326 -75.143 -4.09938 226.234 -4.09938 66.1346 GPRESSURE: 666050 94.3193 11.8557 195.922 -35.0749 -64.7717 11.7185 230.672 -108.232 87.4084 PRESSAVG: 666050 37.682 -22.4817 216.117 -22.4817 -20.6376 -24.8954 216.117 -24.8954 4.60771 GPRESSAVG: 666050 38.1134 -16.9919 218.733 -18.0954 -18.1512 -27.5266 203.79 -35.0443 3.57414 ENERGY: 666050 2897.4593 12495.3372 6572.7990 289.2815 -120827.4368 1354.8151 0.0000 0.0000 31755.3123 -65462.4323 309.2285 -65240.3008 -65241.4703 310.0481 26.4473 38.9853 457997.7868 7.2174 7.8455 PRESSURE: 666100 161.697 -121.615 4.39909 -121.615 -281.558 18.5648 4.39909 18.5648 331.065 GPRESSURE: 666100 173.052 10.0863 15.2213 -77.8218 -244.721 27.4405 -11.6946 -73.0635 350.485 PRESSAVG: 666100 60.2705 15.0722 39.294 15.0722 99.2251 17.1553 39.294 17.1553 -27.4647 GPRESSAVG: 666100 64.678 14.4533 49.4398 25.4566 93.7848 17.427 32.4149 25.2214 -26.8906 ENERGY: 666100 2921.8039 12360.0620 6584.6672 268.0309 -120965.3280 1390.1736 0.0000 0.0000 31922.0879 -65518.5025 310.8525 -65298.3560 -65291.8487 310.5773 70.4012 92.9386 457702.0883 44.0103 43.8574 PRESSURE: 666150 -11.007 238.588 -107.067 238.588 -187.161 12.9953 -107.067 12.9953 -105.117 GPRESSURE: 666150 -3.17413 271.94 -227.542 120.931 -289.741 109.196 13.9558 -13.9512 38.6597 PRESSAVG: 666150 -53.519 80.3056 53.3411 80.3056 -60.1448 55.9156 53.3411 55.9156 28.209 GPRESSAVG: 666150 -51.2634 69.8693 45.5957 83.3962 -62.8758 60.3497 63.0945 40.3253 28.6301 ENERGY: 666150 2897.3965 12473.6472 6599.9791 274.4025 -120950.7319 1354.4165 0.0000 0.0000 31946.5619 -65404.3282 311.0908 -65186.8564 -65169.7749 310.2554 -101.0952 -84.7517 458616.7313 -28.4849 -28.5030 PRESSURE: 666200 -160.754 -14.0842 -221.472 -14.0842 -25.5866 141.721 -221.472 141.721 36.103 GPRESSURE: 666200 -174.045 -72.2565 -270.363 50.4302 -49.0466 128.919 -153.887 343.533 153.52 PRESSAVG: 666200 -11.7946 -157.696 52.8874 -157.696 -46.4726 -2.94368 52.8874 -2.94368 -26.2382 GPRESSAVG: 666200 -7.40419 -157.741 51.4318 -161.582 -43.2011 -14.9312 36.5117 18.8257 -28.476 ENERGY: 666200 2921.5033 12508.8688 6541.4437 264.2943 -121138.8026 1424.1803 0.0000 0.0000 32191.3679 -65287.1445 313.4747 -65065.8604 -65063.1445 311.8904 -50.0792 -23.1905 458585.3154 -28.1685 -26.3604 PRESSURE: 666250 -37.5119 17.05 90.6278 17.05 355.884 -77.7738 90.6278 -77.7738 258.25 GPRESSURE: 666250 -1.78693 30.3988 135.158 -126.303 347.292 -65.5382 8.93187 -121.501 277.491 PRESSAVG: 666250 19.8378 -79.5579 -13.8841 -79.5579 33.8183 -42.3876 -13.8841 -42.3876 105.148 GPRESSAVG: 666250 23.1842 -85.2593 -20.9699 -84.4883 38.439 -41.3027 -6.3415 -53.6732 106.558 ENERGY: 666250 2895.6543 12396.4893 6602.1649 240.1307 -120925.1843 1492.0261 0.0000 0.0000 31989.3933 -65309.3257 311.5079 -65089.2180 -65079.1815 311.9549 192.2071 207.6654 460357.4271 52.9346 56.0605 PRESSURE: 666300 -569.268 -39.0649 182.258 -39.0649 301.612 -116.975 182.258 -116.975 120.456 GPRESSURE: 666300 -476.948 -16.5438 221.416 -59.3781 308.34 -75.4699 94.8155 -135.161 144.954 PRESSAVG: 666300 -31.4532 -59.6308 -35.7311 -59.6308 43.6668 -116.534 -35.7311 -116.534 6.95113 GPRESSAVG: 666300 -25.916 -57.9489 -22.3593 -53.7328 47.4977 -121 -35.9944 -109.973 3.39833 ENERGY: 666300 2931.4091 12366.1220 6632.0647 268.5916 -121058.2212 1488.0159 0.0000 0.0000 32066.5970 -65305.4208 312.2597 -65085.8557 -65076.4305 310.8038 -49.0670 -7.8845 460246.7905 6.3882 8.3267 PRESSURE: 666350 285.856 174.268 -189.055 174.268 127.398 179.972 -189.055 179.972 420.964 GPRESSURE: 666350 312.467 255.571 -89.9873 203.512 115.592 165.554 -176.326 194.55 441.441 PRESSAVG: 666350 63.64 -28.7576 46.3522 -28.7576 -52.4128 15.9623 46.3522 15.9623 66.8458 GPRESSAVG: 666350 56.6738 -35.7162 36.9638 -33.5309 -55.5869 25.8359 41.4032 5.73335 68.4238 ENERGY: 666350 2862.0131 12454.7121 6627.3546 247.3935 -121157.5799 1630.2935 0.0000 0.0000 31959.2701 -65376.5431 311.2146 -65152.5437 -65157.3945 311.0036 278.0727 289.8335 458622.7298 26.0244 23.1702 LDB: TIME 4654.11 LOAD: AVG 2.56733 MAX 2.74417 PROXIES: TOTAL 426 MAXPE 7 MAXPATCH 8 None 0.652297 LDB: TIME 4654.11 LOAD: AVG 2.56733 MAX 2.61842 PROXIES: TOTAL 446 MAXPE 9 MAXPATCH 9 Refine 0.652297 PRESSURE: 666400 243.777 22.7395 -379.023 22.7395 436.76 -322.812 -379.023 -322.812 -45.4892 GPRESSURE: 666400 197.28 28.2238 -246.099 -58.5432 447.338 -270.545 -427.417 -203.427 24.3389 PRESSAVG: 666400 35.6746 149.635 -26.1105 149.635 18.6867 -48.5974 -26.1105 -48.5974 -39.8605 GPRESSAVG: 666400 34.9375 150.079 -21.7171 151.092 18.3427 -41.2982 -36.4488 -31.8832 -41.634 ENERGY: 666400 2904.8215 12398.9986 6506.8224 256.0970 -121090.9630 1754.8704 0.0000 0.0000 31947.1743 -65322.1788 311.0968 -65102.2677 -65088.2540 310.8512 211.6826 222.9854 459363.2015 4.8336 3.8821 PRESSURE: 666450 301.373 -5.25403 -144.974 -5.25403 -229.691 -59.6413 -144.974 -59.6413 132.54 GPRESSURE: 666450 307.07 -124.511 -19.7847 -35.4604 -183.432 -58.371 -219.087 -171.581 157.993 PRESSAVG: 666450 -84.331 -167.019 -36.9693 -167.019 -6.87922 -107.19 -36.9693 -107.19 67.0167 GPRESSAVG: 666450 -80.787 -161.121 -32.1526 -169.22 -6.46609 -114.479 -27.6599 -111.728 72.8784 ENERGY: 666450 2892.0096 12332.8214 6609.3758 251.3681 -120877.1305 1580.3923 0.0000 0.0000 31765.9075 -65445.2557 309.3317 -65221.9354 -65224.5907 309.8386 68.0737 93.8770 459283.8396 -8.0645 -4.7916 PRESSURE: 666500 84.3554 103.705 -3.88246 103.705 -57.2488 150.533 -3.88246 150.533 453.591 GPRESSURE: 666500 -1.24081 66.5599 30.4549 234.835 72.7203 212.227 -81.637 234.679 432.53 PRESSAVG: 666500 55.6785 12.8762 69.8362 12.8762 -0.30744 24.7143 69.8362 24.7143 -52.1332 GPRESSAVG: 666500 60.8495 9.38724 62.3119 22.4689 0.699353 22.8617 65.8057 6.41858 -55.3892 TIMING: 666500 CPU: 4650.77, 0.0286631/step Wall: 4650.77, 0.0286631/step, 0.680749 hours remaining, 81547 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: 666500 2855.4239 12472.2193 6500.0638 263.6574 -120868.3850 1423.8111 0.0000 0.0000 31954.8258 -65398.3837 311.1713 -65176.8911 -65175.8386 310.3865 160.2326 168.0031 458805.1712 1.0793 2.0532 PRESSURE: 666550 -390.193 24.1964 237.408 24.1964 69.9473 -417.312 237.408 -417.312 147.797 GPRESSURE: 666550 -496.379 -7.57986 183.195 -34.5839 115.893 -351.668 347.602 -296.73 270.164 PRESSAVG: 666550 -76.1919 -78.6948 23.4421 -78.6948 10.7266 -16.058 23.4421 -16.058 40.1377 GPRESSAVG: 666550 -84.9154 -78.1852 18.1589 -84.6362 6.35251 -11.965 33.4828 -4.83947 45.6529 ENERGY: 666550 2920.1129 12472.2273 6584.5877 265.6484 -120867.8843 1216.2112 0.0000 0.0000 31939.0839 -65470.0131 311.0180 -65248.6067 -65242.9718 310.4474 -57.4830 -36.7740 459327.7243 -8.4425 -10.9700 PRESSURE: 666600 -128.163 -67.6578 25.3593 -67.6578 169.01 -81.992 25.3593 -81.992 -52.9686 GPRESSURE: 666600 -74.952 -123.085 -79.0652 -45.0717 162.22 -189.135 168.076 75.5454 3.11426 PRESSAVG: 666600 -63.1284 115.974 141.728 115.974 92.7304 -60.7413 141.728 -60.7413 39.6956 GPRESSAVG: 666600 -58.0234 112.214 140.479 113.837 86.6746 -73.7906 139.552 -59.0479 41.9357 ENERGY: 666600 2913.0195 12443.2563 6496.9288 262.7176 -120944.0333 1458.6397 0.0000 0.0000 32037.9127 -65331.5588 311.9804 -65112.4562 -65098.1438 310.7494 -4.0408 30.1275 458869.6092 23.0992 23.5290 PRESSURE: 666650 294.578 9.04676 54.5309 9.04676 -132.366 155.937 54.5309 155.937 -122.325 GPRESSURE: 666650 174.322 -34.511 176.037 59.5831 -11.943 88.6165 3.09464 306.944 -64.1561 PRESSAVG: 666650 53.7377 27.103 41.225 27.103 18.5509 51.6104 41.225 51.6104 1.49837 GPRESSAVG: 666650 50.032 22.1646 46.5679 39.3557 19.0441 60.9808 40.9079 37.8283 -0.71488 ENERGY: 666650 2872.4809 12409.1346 6590.8452 267.5274 -120801.4507 1414.0551 0.0000 0.0000 31877.0174 -65370.3902 310.4136 -65150.1605 -65140.8004 310.3962 13.2956 32.7410 459119.8947 24.5957 22.7871 PRESSURE: 666700 -322.873 115.947 325.283 115.947 32.8146 244.468 325.283 244.468 356.437 GPRESSURE: 666700 -190.096 124.987 393.03 89.7865 10.7389 195.946 201.13 245.366 321.913 PRESSAVG: 666700 -40.5669 -33.995 5.97799 -33.995 44.8458 -29.9309 5.97799 -29.9309 -23.711 GPRESSAVG: 666700 -43.7134 -30.4016 11.1936 -43.9967 46.949 -33.0942 2.34972 -19.2376 -26.3325 ENERGY: 666700 2878.4702 12522.5688 6500.7531 269.2414 -121060.9015 1349.4865 0.0000 0.0000 32096.6406 -65443.7410 312.5523 -65218.0464 -65230.4664 310.2515 22.1264 47.5185 458795.1336 -6.4774 -7.6990 PRESSURE: 666750 -430.962 189.128 41.8456 189.128 -123.602 13.2328 41.8456 13.2328 247.628 GPRESSURE: 666750 -282.062 150.03 141.54 80.4767 -99.6337 40.5263 -87.2835 159.258 203.946 PRESSAVG: 666750 -16.6199 51.2199 5.4841 51.2199 -1.34732 145.151 5.4841 145.151 31.6012 GPRESSAVG: 666750 -15.2962 57.0862 3.57864 50.7124 -6.11933 143.294 10.4097 161.679 35.8683 ENERGY: 666750 2961.1389 12502.3871 6577.8363 254.1114 -120879.5371 1447.0676 0.0000 0.0000 31679.6387 -65457.3570 308.4916 -65236.9972 -65229.8615 310.0584 -102.3118 -59.2499 458699.2440 4.5447 4.8176 PRESSURE: 666800 319.877 35.5519 -64.437 35.5519 455.484 205.56 -64.437 205.56 195.441 GPRESSURE: 666800 410.415 -26.4536 34.0099 140.436 345.447 144.89 -172.926 174.459 309.671 PRESSAVG: 666800 -4.66884 117.786 -5.04897 117.786 6.95117 22.3467 -5.04897 22.3467 30.0531 GPRESSAVG: 666800 -8.29852 104.702 -11.3314 129.229 10.9981 29.3354 1.87423 4.5389 29.9723 ENERGY: 666800 2908.9332 12531.2157 6560.4405 266.5463 -120912.7593 1450.3835 0.0000 0.0000 31748.3861 -65446.8541 309.1610 -65226.7297 -65217.3709 310.2315 323.6007 355.1776 459387.3507 10.7785 10.8906 PRESSURE: 666850 61.3751 37.416 -56.395 37.416 -457.068 127.458 -56.395 127.458 -155.851 GPRESSURE: 666850 36.9111 60.6089 -0.826806 91.2521 -400.357 146.284 -85.9493 254.052 -75.8869 PRESSAVG: 666850 -84.0527 -74.47 -9.62481 -74.47 -80.1199 17.5843 -9.62481 17.5843 -21.5338 GPRESSAVG: 666850 -81.1414 -71.8967 -13.0799 -72.4927 -87.0647 16.0278 -6.65433 25.3579 -17.2512 ENERGY: 666850 2906.3123 12482.9893 6569.0386 264.1062 -120787.8881 1343.1841 0.0000 0.0000 31840.6853 -65381.5723 310.0598 -65157.2213 -65166.3067 310.0973 -183.8480 -146.4444 460585.3730 -61.9021 -61.8191 PRESSURE: 666900 -140.529 -371.459 -9.66967 -371.459 -170.431 -168.75 -9.66967 -168.75 387.166 GPRESSURE: 666900 -183.207 -478.47 86.0434 -289.535 -103.799 -187.588 -83.1625 -105.786 410.826 PRESSAVG: 666900 2.28824 -33.8346 40.3342 -33.8346 66.3872 -33.9555 40.3342 -33.9555 7.89375 GPRESSAVG: 666900 1.7782 -31.5172 61.2447 -24.8235 72.8432 -31.2918 40.5467 -28.7749 0.431206 ENERGY: 666900 2934.7190 12510.9690 6584.3475 277.4210 -121011.5995 1544.2193 0.0000 0.0000 31822.2790 -65337.6447 309.8806 -65112.6096 -65124.0699 310.2685 25.4020 41.2732 459701.7348 25.5231 25.0175 PRESSURE: 666950 30.9382 -288.553 30.2615 -288.553 350.834 374.007 30.2615 374.007 79.1281 GPRESSURE: 666950 74.6452 -168.341 12.1139 -255.391 381.118 269.233 -45.6134 200.128 84.2418 PRESSAVG: 666950 38.0938 -146.464 57.71 -146.464 71.7852 34.1707 57.71 34.1707 -10.0217 GPRESSAVG: 666950 45.0071 -143.914 57.5135 -154.161 65.8022 24.0657 65.7484 33.4085 -5.86839 ENERGY: 666950 2952.3317 12429.8608 6523.2040 279.4122 -120981.1120 1531.9015 0.0000 0.0000 31992.7058 -65271.6960 311.5402 -65049.6690 -65049.8340 310.6475 153.6333 180.0016 460410.7776 33.2858 34.9803 WRITING COORDINATES TO DCD FILE AT STEP 667000 WRITING COORDINATES TO RESTART FILE AT STEP 667000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 667000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 667000 -24.3795 -209.445 58.3252 -209.445 -92.8078 -116.19 58.3252 -116.19 -319.565 GPRESSURE: 667000 -21.8281 -158.62 -69.4051 -209.455 -1.49748 -16.8386 139.531 -83.338 -295.546 PRESSAVG: 667000 21.5006 -17.7068 -95.2039 -17.7068 8.69428 0.016115 -95.2039 0.016115 -24.2766 GPRESSAVG: 667000 10.1316 -12.1702 -94.9034 -18.3438 10.8203 4.78931 -111.201 -2.54956 -20.3633 TIMING: 667000 CPU: 4664.75, 0.0279546/step Wall: 4664.75, 0.0279546/step, 0.660038 hours remaining, 81681 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: 667000 2896.3023 12439.3360 6611.3356 276.1762 -120986.3637 1612.4799 0.0000 0.0000 31803.0680 -65347.6656 309.6935 -65123.3077 -65128.7168 310.3050 -145.5841 -106.2907 460444.4267 1.9728 0.1962 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 667000 PRESSURE: 667050 123.514 386.573 34.3275 386.573 -72.7643 -141.31 34.3275 -141.31 -126.811 GPRESSURE: 667050 168.951 433.191 97.1712 419.256 -102.676 -147.383 62.3869 -58.8594 -61.0564 PRESSAVG: 667050 -9.80376 117.333 -18.3982 117.333 -71.5927 -61.4656 -18.3982 -61.4656 1.98848 GPRESSAVG: 667050 -11.5067 112.971 -21.5909 121.467 -67.025 -66.0399 -10.4611 -65.0168 -0.163209 ENERGY: 667050 2938.6153 12421.4138 6542.6498 262.3866 -120790.2712 1314.1759 0.0000 0.0000 31882.5007 -65428.5292 310.4670 -65208.1828 -65200.3495 310.0696 -25.3539 1.7394 459960.5999 -26.4693 -26.2316 PRESSURE: 667100 123.949 130.123 78.8154 130.123 -480.827 348.66 78.8154 348.66 121.619 GPRESSURE: 667100 205.65 62.426 -43.1318 134.195 -403.238 251.852 158.854 483 18.1439 PRESSAVG: 667100 -59.1868 16.3998 -55.0342 16.3998 54.7835 71.3759 -55.0342 71.3759 -17.0369 GPRESSAVG: 667100 -58.1358 32.2321 -54.5307 7.85739 52.6657 79.4026 -55.1444 72.8359 -18.1727 ENERGY: 667100 2888.3261 12455.9338 6591.7686 276.2013 -121027.0185 1484.5100 0.0000 0.0000 31885.6060 -65444.6726 310.4973 -65220.2912 -65227.5375 310.2322 -78.4196 -59.8149 459020.1100 -7.1467 -7.8809 PRESSURE: 667150 91.5328 114.884 38.0215 114.884 -51.4954 -70.6396 38.0215 -70.6396 -63.9778 GPRESSURE: 667150 70.4694 -88.4645 72.1849 211.049 -38.8559 -158.115 161.092 -7.93251 -71.8786 PRESSAVG: 667150 -31.9319 139.181 -13.6842 139.181 79.2349 2.02083 -13.6842 2.02083 -2.6646 GPRESSAVG: 667150 -37.1102 119.174 -5.47518 134.855 74.6955 -0.00623444 -7.65585 -3.81157 1.56605 ENERGY: 667150 2864.0013 12533.5341 6577.1114 253.3662 -120761.4186 1325.6931 0.0000 0.0000 31948.3391 -65259.3735 311.1081 -65037.8024 -65035.2927 311.1782 -7.9802 -13.4217 459289.8377 14.8795 13.0505 PRESSURE: 667200 -208.797 144.458 204.018 144.458 -60.6495 -191.843 204.018 -191.843 339.25 GPRESSURE: 667200 -150.643 109.707 32.3793 59.3935 26.4241 -202.45 215.739 -225.126 306.852 PRESSAVG: 667200 32.5034 58.0829 -13.9759 58.0829 -94.297 -96.9505 -13.9759 -96.9505 -56.8084 GPRESSAVG: 667200 42.6539 56.7539 -21.4074 57.1429 -92.7847 -94.9477 -22.9846 -99.4314 -58.7084 ENERGY: 667200 2907.4359 12461.0287 6537.9311 265.7808 -120612.3011 1382.6779 0.0000 0.0000 31750.2690 -65307.1776 309.1794 -65083.1751 -65091.7739 310.8373 23.2676 60.8777 460358.6016 -39.5340 -36.2797 PRESSURE: 667250 -329.592 187.9 187.602 187.9 -178.112 -130.306 187.602 -130.306 40.8959 GPRESSURE: 667250 -365.889 243.241 174.437 77.0486 -64.0733 18.0502 175.345 -17.7303 29.7201 PRESSAVG: 667250 -68.8603 48.3829 -40.6902 48.3829 -102.144 -52.2527 -40.6902 -52.2527 -55.6776 GPRESSAVG: 667250 -70.202 55.5583 -41.3304 57.7302 -99.885 -59.8058 -31.3706 -37.2537 -49.0003 ENERGY: 667250 2895.1631 12424.0691 6490.3628 279.5616 -120579.5308 1402.1458 0.0000 0.0000 31791.8252 -65296.4031 309.5840 -65073.8624 -65074.7647 310.1234 -155.6028 -133.4142 460834.6357 -75.5607 -73.0291 PRESSURE: 667300 -150.307 57.1208 51.0424 57.1208 -489.89 -134.516 51.0424 -134.516 238.998 GPRESSURE: 667300 -109.642 139.667 -12.3657 -54.6045 -423.926 -185.01 17.5924 -179.736 191.565 PRESSAVG: 667300 43.0341 66.4419 9.74786 66.4419 35.833 187.109 9.74786 187.109 56.3136 GPRESSAVG: 667300 37.3916 62.6039 5.57739 69.7124 48.6429 193.411 5.59381 179.102 51.499 ENERGY: 667300 2871.1575 12361.6067 6490.0981 280.0584 -120922.2834 1451.6259 0.0000 0.0000 32264.1791 -65203.5577 314.1837 -64984.2420 -64974.4242 311.7692 -133.7334 -114.0013 459671.1768 45.0603 45.8445 PRESSURE: 667350 321.25 372.078 16.6152 372.078 317.994 279.986 16.6152 279.986 -253.107 GPRESSURE: 667350 298.338 467.403 -88.1884 220.066 318.357 361.438 -7.17193 344.79 -156.056 PRESSAVG: 667350 54.3455 52.194 56.5997 52.194 -49.9169 0.897389 56.5997 0.897389 -54.8048 GPRESSAVG: 667350 51.031 51.7967 53.935 50.5917 -52.1477 6.50924 59.3914 -1.84519 -51.1848 ENERGY: 667350 2899.9177 12481.8151 6584.3922 267.2079 -121037.4542 1651.9009 0.0000 0.0000 31915.7758 -65236.4445 310.7910 -65012.4337 -65022.6849 311.0502 128.7125 153.5459 459575.6384 -16.7921 -17.4338 PRESSURE: 667400 117.138 -137.168 -358.346 -137.168 72.6398 61.5733 -358.346 61.5733 -224.942 GPRESSURE: 667400 148.202 -226.757 -227.581 -137.862 104.809 -26.3288 -337.234 3.00648 -183.642 PRESSAVG: 667400 37.1379 -3.01456 12.4067 -3.01456 -98.8665 42.0067 12.4067 42.0067 72.2562 GPRESSAVG: 667400 38.5207 -7.82608 13.1342 0.14743 -106.388 36.397 13.6489 43.0501 70.2602 ENERGY: 667400 2915.9591 12308.6788 6491.9996 252.3276 -120909.0201 1586.1399 0.0000 0.0000 32110.9314 -65242.9837 312.6914 -65020.7898 -65021.8558 310.9113 -11.7213 23.1229 460515.4892 3.5092 0.7975 PRESSURE: 667450 -138.975 51.8702 96.4088 51.8702 245.555 -267.122 96.4088 -267.122 88.5565 GPRESSURE: 667450 34.0536 74.8252 191.467 44.1185 183.194 -263.856 -18.0541 -256.93 28.1659 PRESSAVG: 667450 -47.0259 53.912 17.3881 53.912 53.169 -35.7733 17.3881 -35.7733 44.6656 GPRESSAVG: 667450 -44.5681 63.1687 8.7089 51.3902 62.1951 -42.3895 8.44082 -35.1357 34.5394 ENERGY: 667450 2893.0546 12419.0747 6572.8082 268.0868 -121113.4883 1516.5676 0.0000 0.0000 32051.6693 -65392.2271 312.1144 -65173.8756 -65160.7998 310.7192 65.0455 81.8047 459502.2024 16.9362 17.3888 PRESSURE: 667500 155.241 -68.6837 100.472 -68.6837 -105.673 -9.10925 100.472 -9.10925 -68.5026 GPRESSURE: 667500 174.397 -47.3796 128.35 -70.2367 -127.525 -84.4362 -46.8414 -59.0295 -0.422944 PRESSAVG: 667500 39.0098 85.1873 75.4896 85.1873 51.6738 -61.013 75.4896 -61.013 1.98132 GPRESSAVG: 667500 40.7574 77.8547 87.3946 81.5542 39.8274 -61.9766 87.435 -70.3719 3.77643 TIMING: 667500 CPU: 4678.9, 0.0283103/step Wall: 4678.9, 0.0283103/step, 0.664505 hours remaining, 81553 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: 667500 2883.7354 12489.6924 6570.9124 265.4490 -121038.9129 1513.7580 0.0000 0.0000 31913.0669 -65402.2988 310.7647 -65180.5172 -65181.7889 310.3696 -6.3115 15.4829 458062.6523 30.8883 28.1204 PRESSURE: 667550 308.364 -6.32034 77.8581 -6.32034 245.938 302.594 77.8581 302.594 -563.003 GPRESSURE: 667550 296.584 152.885 114.892 -81.5475 196.43 215.071 67.8394 125.347 -405.833 PRESSAVG: 667550 20.5097 -15.3812 40.664 -15.3812 102.983 2.98434 40.664 2.98434 -22.6846 GPRESSAVG: 667550 19.376 -7.37656 34.6438 -12.8101 104.802 -3.50024 38.7621 -1.4415 -18.6513 ENERGY: 667550 2832.8036 12330.7972 6579.9479 246.2823 -121025.5793 1490.0482 0.0000 0.0000 31988.8890 -65556.8110 311.5030 -65336.4762 -65329.7411 310.6825 -2.9001 29.0605 458885.9653 33.6028 35.1757 PRESSURE: 667600 -289.642 24.0517 -315.71 24.0517 127.046 206.686 -315.71 206.686 -141.687 GPRESSURE: 667600 -173.227 235.509 -314.004 -95.3825 38.9044 269.612 -335.52 280.136 -135.648 PRESSAVG: 667600 -63.4587 -55.4146 -81.8695 -55.4146 19.1861 0.91915 -81.8695 0.91915 -71.5107 GPRESSAVG: 667600 -61.9323 -51.4915 -64.3467 -44.706 15.3174 -0.0715325 -91.4834 5.8673 -71.7194 ENERGY: 667600 2845.2588 12566.5914 6618.2027 244.2263 -121056.2205 1381.2604 0.0000 0.0000 31804.0887 -65596.5923 309.7035 -65372.6217 -65384.6204 310.7271 -101.4277 -89.9902 458988.2626 -38.5944 -39.4447 PRESSURE: 667650 426.149 -2.2294 -96.3543 -2.2294 -43.7817 84.8122 -96.3543 84.8122 -56.321 GPRESSURE: 667650 446.352 -150.64 -68.3826 191.788 -4.81345 90.1096 -108.481 172.706 8.86414 PRESSAVG: 667650 57.7645 12.2881 -23.88 12.2881 -8.85653 74.302 -23.88 74.302 -3.66459 GPRESSAVG: 667650 59.9474 5.57874 -38.9138 16.7203 -1.53447 82.1881 -14.597 84.2025 -9.12798 ENERGY: 667650 2877.2668 12384.5966 6579.2972 251.6231 -121052.1782 1506.9273 0.0000 0.0000 31865.8872 -65586.5800 310.3052 -65365.8989 -65364.9538 309.6782 108.6822 150.1342 458120.2563 15.0811 16.4283 PRESSURE: 667700 -145.061 -139.226 67.3484 -139.226 -4.39391 321.715 67.3484 321.715 -22.711 GPRESSURE: 667700 -159.102 -228.108 -8.28084 16.326 29.4782 287.559 216.395 246.209 30.9581 PRESSAVG: 667700 -200.487 -29.1928 -24.5252 -29.1928 38.3411 3.91636 -24.5252 3.91636 -38.1756 GPRESSAVG: 667700 -197.572 -15.5865 -19.6634 -34.0798 33.8586 0.384487 -30.8466 -5.93943 -38.725 ENERGY: 667700 2870.8162 12358.3651 6561.6068 258.1225 -120952.6864 1535.9639 0.0000 0.0000 31818.5463 -65549.2656 309.8442 -65326.5266 -65335.6156 309.9713 -57.3886 -32.8884 458245.3416 -66.7737 -67.4796 PRESSURE: 667750 251.914 33.1422 52.4187 33.1422 -65.0927 104.414 52.4187 104.414 225.136 GPRESSURE: 667750 283.913 249.998 105.191 -71.1223 31.7679 104.197 109.483 -7.71032 126.261 PRESSAVG: 667750 132.679 91.7762 -35.4859 91.7762 -47.9133 6.07326 -35.4859 6.07326 56.8286 GPRESSAVG: 667750 131.307 107.291 -43.2005 80.951 -41.8067 3.34911 -22.9665 7.35815 55.5056 ENERGY: 667750 2835.4333 12489.1436 6569.4034 292.7594 -120793.7853 1185.4529 0.0000 0.0000 31790.8626 -65630.7301 309.5747 -65414.1651 -65397.2993 309.0526 137.3192 147.3140 458457.4690 47.1980 48.3352 PRESSURE: 667800 -272.062 221.435 13.2185 221.435 -33.5783 -210.171 13.2185 -210.171 -452.55 GPRESSURE: 667800 -292.994 134.899 55.6639 50.4853 -3.78857 -305.327 -58.3784 -255.589 -414.533 PRESSAVG: 667800 -75.1099 -52.0601 -104.374 -52.0601 -5.57538 -10.4939 -104.374 -10.4939 -55.3095 GPRESSAVG: 667800 -79.9365 -61.9976 -101.73 -40.7047 -9.89831 -4.2045 -113.187 -12.576 -50.8228 ENERGY: 667800 2830.7025 12493.4557 6562.3300 253.2912 -120927.3472 1188.4936 0.0000 0.0000 31967.6737 -65631.4005 311.2964 -65409.8277 -65411.9367 310.4907 -252.7300 -237.1051 457774.8339 -45.3316 -46.8859 PRESSURE: 667850 110.297 15.0257 -177.702 15.0257 71.611 -104.335 -177.702 -104.335 -14.2706 GPRESSURE: 667850 178.89 68.7345 -206.324 123.851 192.319 -132.256 -84.6406 -87.8999 -87.7651 PRESSAVG: 667850 -30.8307 -18.2936 31.6964 -18.2936 -34.3811 -81.3138 31.6964 -81.3138 -51.9415 GPRESSAVG: 667850 -23.9278 -19.9539 40.3588 -18.1117 -36.4273 -84.1827 26.9445 -75.7794 -53.0332 ENERGY: 667850 2915.1130 12524.5342 6556.2744 254.7171 -121364.5765 1594.9093 0.0000 0.0000 31824.5461 -65694.4824 309.9027 -65471.3545 -65478.5183 309.7963 55.8791 94.4814 457369.4436 -39.0511 -37.7961 PRESSURE: 667900 -97.0069 341.677 -5.92939 341.677 -54.3541 44.5838 -5.92939 44.5838 722.877 GPRESSURE: 667900 -63.0125 436.498 35.9591 284.961 43.9613 49.881 -19.1672 114.753 630.416 PRESSAVG: 667900 -6.99691 104.082 14.4995 104.082 -27.6156 -11.6859 14.4995 -11.6859 -48.786 GPRESSAVG: 667900 -13.8827 101.087 6.83216 106.588 -16.1974 -12.5201 22.3071 -14.2314 -53.7924 ENERGY: 667900 2921.8324 12337.5418 6562.7962 254.6923 -120921.4687 1338.3509 0.0000 0.0000 31750.9131 -65755.3420 309.1856 -65534.7353 -65531.9334 309.4627 190.5052 203.7883 457454.9728 -27.7995 -27.9575 PRESSURE: 667950 -211.856 203.712 -138.829 203.712 403.801 238.336 -138.829 238.336 -184.625 GPRESSURE: 667950 -256.748 160.379 -123.822 135.795 426.255 267.873 -26.6744 90.995 -74.3951 PRESSAVG: 667950 22.7952 -14.6531 -32.1334 -14.6531 24.048 -28.3695 -32.1334 -28.3695 77.2474 GPRESSAVG: 667950 28.314 -1.44367 -29.4946 -25.1058 16.4506 -19.3362 -31.9157 -39.5621 85.6656 ENERGY: 667950 2970.6642 12488.4311 6545.4008 260.8244 -121337.5385 1517.8816 0.0000 0.0000 31776.3150 -65778.0214 309.4330 -65549.7629 -65575.8151 310.6928 2.4398 31.7041 456858.0008 41.3635 43.4767 WRITING COORDINATES TO DCD FILE AT STEP 668000 WRITING COORDINATES TO RESTART FILE AT STEP 668000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 668000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 668000 -143.246 -57.5271 19.8023 -57.5271 305.458 -4.46066 19.8023 -4.46066 -285.957 GPRESSURE: 668000 -64.5316 60.5457 -74.9594 -175.952 359.872 -122.849 132.853 29.4709 -376.35 PRESSAVG: 668000 45.9513 1.82725 37.7997 1.82725 -28.5383 49.8779 37.7997 49.8779 -110.166 GPRESSAVG: 668000 48.3693 -0.554255 34.4387 6.02182 -29.7465 34.079 44.3295 58.6414 -112.998 TIMING: 668000 CPU: 4693.29, 0.0287722/step Wall: 4693.29, 0.0287722/step, 0.67135 hours remaining, 81674 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: 668000 2901.9160 12433.8243 6571.6268 265.5378 -121270.9873 1359.9832 0.0000 0.0000 31943.5192 -65794.5799 311.0612 -65573.0255 -65571.8778 310.5191 -41.2481 -27.0033 457150.3412 -30.9176 -31.4584 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 668000 PRESSURE: 668050 283.84 90.8708 -68.9716 90.8708 214.194 -119.482 -68.9716 -119.482 75.6308 GPRESSURE: 668050 269.286 -85.242 -186.412 142.059 233.132 -79.787 -39.6609 -243.987 108.003 PRESSAVG: 668050 -40.2868 98.0054 -35.9888 98.0054 48.1451 -69.4527 -35.9888 -69.4527 27.2065 GPRESSAVG: 668050 -42.3295 93.2663 -26.5173 94.0715 45.2327 -61.7827 -54.9721 -81.2295 29.6488 ENERGY: 668050 2942.7112 12531.8667 6565.3865 263.7880 -120949.2428 1303.4109 0.0000 0.0000 31654.1643 -65687.9153 308.2435 -65464.7981 -65469.2667 309.7238 191.2216 203.4737 457488.4605 11.6883 10.8507 PRESSURE: 668100 -47.5603 82.6582 -15.315 82.6582 59.1134 -56.5639 -15.315 -56.5639 62.9316 GPRESSURE: 668100 -29.6615 255.089 -65.2312 68.75 181.948 -103.492 61.4244 14.3775 -32.4652 PRESSAVG: 668100 -11.3427 47.6883 -94.3837 47.6883 89.4141 -97.8175 -94.3837 -97.8175 60.0868 GPRESSAVG: 668100 -14.1593 46.936 -97.4392 51.5087 85.6909 -96.187 -85.1157 -92.2984 68.846 ENERGY: 668100 2896.7897 12453.1345 6569.3726 270.6547 -121080.3274 1494.2660 0.0000 0.0000 31732.8272 -65663.2827 309.0095 -65440.2180 -65441.2421 309.8306 24.8282 39.9403 457055.3108 46.0527 46.7925 PRESSURE: 668150 -359.028 236.41 76.5008 236.41 321.068 -108.156 76.5008 -108.156 456.631 GPRESSURE: 668150 -265.546 188.225 37.2648 261.547 328.625 -24.6319 214.016 5.72793 445.338 PRESSAVG: 668150 -33.7978 85.9295 -64.619 85.9295 -9.05191 -116.044 -64.619 -116.044 -52.6629 GPRESSAVG: 668150 -31.182 81.6688 -65.7552 97.2374 0.480974 -124.153 -60.5586 -100.751 -69.3624 ENERGY: 668150 2866.4552 12469.0669 6545.6065 252.9084 -120579.5784 1233.1243 0.0000 0.0000 31634.7156 -65577.7014 308.0541 -65358.7501 -65345.6881 309.5386 139.5570 169.4725 457891.5403 -31.8376 -33.3545 PRESSURE: 668200 -419.25 327.695 92.8115 327.695 -489.94 101.793 92.8115 101.793 -273.441 GPRESSURE: 668200 -368.635 474.857 80.9942 150.774 -470.135 14.1084 46.3987 31.6828 -242.828 PRESSAVG: 668200 51.5684 61.8476 -73.4054 61.8476 85.7784 41.2469 -73.4054 41.2469 -51.6033 GPRESSAVG: 668200 52.9332 63.1627 -73.7689 43.2169 73.7409 34.5878 -71.119 37.6809 -37.8099 ENERGY: 668200 2972.4991 12455.7576 6617.2124 248.2092 -120519.1763 1037.1958 0.0000 0.0000 31639.5271 -65548.7750 308.1010 -65323.6513 -65331.8164 309.0989 -394.2105 -360.5329 457634.1349 28.5811 29.6214 PRESSURE: 668250 400.019 -114.561 -206.102 -114.561 632.765 -339.06 -206.102 -339.06 -68.7179 GPRESSURE: 668250 359.989 -83.234 -219.455 -44.0919 675.84 -319.161 -167.898 -185.283 -22.456 PRESSAVG: 668250 125.976 18.5867 -86.7403 18.5867 -54.0372 -123.33 -86.7403 -123.33 38.9872 GPRESSAVG: 668250 122.427 11.7102 -91.9543 23.501 -47.2167 -110.468 -75.9482 -129.092 30.722 ENERGY: 668250 2920.7545 12445.8471 6556.6725 260.5752 -121068.1197 1522.6083 0.0000 0.0000 31824.7675 -65536.8944 309.9048 -65313.7198 -65316.4452 309.8313 321.3554 337.7909 456654.6790 36.9752 35.3109 PRESSURE: 668300 -171.545 134.891 -99.4005 134.891 245.781 -194.34 -99.4005 -194.34 -27.8403 GPRESSURE: 668300 -35.1607 185.104 -284.722 117.747 147.135 -155.759 -159.103 -285.737 43.6293 PRESSAVG: 668300 17.5385 -142.308 -11.3737 -142.308 30.4958 -3.52065 -11.3737 -3.52065 -35.3256 GPRESSAVG: 668300 20.2988 -134.581 -14.3784 -145.225 33.9039 -10.3015 -23.4678 -6.20787 -40.5669 ENERGY: 668300 2903.5698 12378.1947 6546.0053 248.4246 -120607.4871 1187.1507 0.0000 0.0000 31863.5499 -65480.5921 310.2825 -65259.0101 -65255.4977 310.5199 15.4650 51.8680 457816.8079 4.2362 4.5452 PRESSURE: 668350 187.633 145.57 -224.11 145.57 -327.097 292.301 -224.11 292.301 276.724 GPRESSURE: 668350 71.2261 259.919 -144.7 166.408 -234.452 331.877 -171.282 245.367 397.209 PRESSAVG: 668350 -2.82825 -58.7752 -75.9128 -58.7752 15.1072 46.7606 -75.9128 46.7606 -56.6983 GPRESSAVG: 668350 -3.93731 -69.5632 -83.6539 -55.3898 3.67168 45.7262 -68.4852 47.8709 -45.4061 ENERGY: 668350 2891.6931 12545.1748 6549.9724 242.8706 -120777.7865 1406.0851 0.0000 0.0000 31695.5690 -65446.4214 308.6467 -65225.1318 -65224.6458 309.7325 45.7532 77.9944 457665.7059 -14.8065 -15.2239 PRESSURE: 668400 504.903 31.2282 -121.531 31.2282 84.5796 81.2079 -121.531 81.2079 49.744 GPRESSURE: 668400 504.374 98.6306 -137.823 4.97979 201.367 173.003 -157.687 176.986 36.0158 PRESSAVG: 668400 45.839 73.5709 -77.809 73.5709 123.02 -90.9247 -77.809 -90.9247 -44.8538 GPRESSAVG: 668400 41.6144 92.5432 -83.7727 66.8927 130.591 -89.2741 -74.6867 -91.8965 -44.6462 ENERGY: 668400 2875.0131 12458.8401 6606.4235 255.6023 -120754.0878 1412.8523 0.0000 0.0000 31705.5605 -65439.7959 308.7440 -65217.7851 -65220.3017 310.0835 213.0755 247.2522 457964.2256 41.3350 42.5196 PRESSURE: 668450 -417.882 141.176 -141.827 141.176 -27.2433 347.808 -141.827 347.808 -396.466 GPRESSURE: 668450 -390.361 195.625 -169.418 117.441 -37.164 284.494 -290.209 440.689 -288.983 PRESSAVG: 668450 -57.5905 12.6845 9.00545 12.6845 -3.76574 94.8722 9.00545 94.8722 116.054 GPRESSAVG: 668450 -54.8968 5.7673 29.7537 6.01223 -0.406449 81.0355 -3.85686 106.26 112.281 ENERGY: 668450 2881.4392 12557.8037 6580.0070 254.0631 -120907.7674 1193.2815 0.0000 0.0000 31915.0982 -65526.0747 310.7844 -65303.8653 -65304.6268 310.3878 -280.5304 -238.8360 457275.3460 18.2328 18.9924 PRESSURE: 668500 327.442 257.189 58.7333 257.189 -265.304 -174.519 58.7333 -174.519 -83.9572 GPRESSURE: 668500 235.307 192.316 112.168 284.429 -174.392 -193.926 67.6244 -183.51 -36.0586 PRESSAVG: 668500 -8.33197 70.1897 54.3932 70.1897 30.3346 -55.4783 54.3932 -55.4783 -23.2967 GPRESSAVG: 668500 -9.25916 66.3899 42.6347 76.2905 27.7409 -57.5027 64.9057 -70.0944 -17.3183 TIMING: 668500 CPU: 4707.37, 0.028168/step Wall: 4707.37, 0.028168/step, 0.653341 hours remaining, 81541 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: 668500 2889.2383 12464.2938 6543.7842 247.3258 -121057.6044 1380.5012 0.0000 0.0000 31936.5003 -65595.9608 310.9929 -65373.0441 -65377.0377 310.7014 -7.2732 8.2855 457436.4473 -0.4314 0.3878 PRESSURE: 668550 -372.016 32.1329 -196.734 32.1329 -152.444 151.518 -196.734 151.518 146.538 GPRESSURE: 668550 -310.385 25.8884 -155.533 31.7166 -133.754 76.8622 -238.306 180.918 76.0405 PRESSAVG: 668550 30.5784 -31.1813 31.8826 -31.1813 -11.0548 60.3143 31.8826 60.3143 102.441 GPRESSAVG: 668550 26.1955 -20.7689 39.7924 -28.4483 -6.66654 67.9834 32.0315 57.308 100.944 ENERGY: 668550 2954.8384 12394.4757 6535.3534 267.8970 -120808.8382 1312.5518 0.0000 0.0000 31779.9975 -65563.7244 309.4689 -65342.7715 -65342.5623 310.9110 -125.9739 -122.6995 458996.2085 40.6549 40.1576 PRESSURE: 668600 -285.084 136.276 -139.866 136.276 23.5616 -81.1892 -139.866 -81.1892 410.005 GPRESSURE: 668600 -222.067 79.9018 -217.504 89.4587 128.383 -142.944 -102.56 -134.195 335.654 PRESSAVG: 668600 18.6195 -19.3465 -89.3029 -19.3465 -36.4298 -8.5022 -89.3029 -8.5022 40.2623 GPRESSAVG: 668600 26.5244 -20.7889 -89.1828 -17.8672 -37.8065 -20.515 -83.1065 4.08792 29.4451 ENERGY: 668600 2799.9487 12327.0608 6502.4290 258.1906 -121005.8576 1463.0613 0.0000 0.0000 32063.8812 -65591.2859 312.2333 -65369.1662 -65372.6439 309.6191 49.4943 80.6567 459350.2826 7.4840 6.0544 PRESSURE: 668650 -197.59 91.9258 81.1573 91.9258 -345.023 -24.0428 81.1573 -24.0428 -145.967 GPRESSURE: 668650 -382.728 117.655 163.506 -168.886 -121.069 174.37 -46.1315 -153.294 -64.8025 PRESSAVG: 668650 -58.4733 -98.5675 -22.486 -98.5675 56.8977 -77.4234 -22.486 -77.4234 -94.0555 GPRESSAVG: 668650 -63.3666 -96.862 -23.5126 -102.569 58.1654 -56.674 -26.8867 -88.7745 -85.4308 ENERGY: 668650 2850.8907 12450.8154 6493.1570 250.0209 -120653.9692 1268.5083 0.0000 0.0000 31608.6365 -65731.9404 307.8002 -65515.8776 -65499.6912 308.4086 -229.5268 -189.5332 459404.7509 -31.8770 -30.2107 PRESSURE: 668700 93.673 -105.921 -29.8968 -105.921 716.875 -203.347 -29.8968 -203.347 -171.804 GPRESSURE: 668700 132.474 -14.9247 -50.0783 -90.7244 778.674 -323.307 -134.351 -292.135 -216.999 PRESSAVG: 668700 141.818 24.8629 -63.187 24.8629 -56.1839 -85.0401 -63.187 -85.0401 -40.9325 GPRESSAVG: 668700 131.454 21.7004 -57.6204 27.7936 -53.7281 -94.2264 -67.5227 -90.2399 -33.5083 ENERGY: 668700 2789.0342 12362.0145 6524.2288 260.7403 -120860.0608 1490.3819 0.0000 0.0000 31734.6450 -65699.0161 309.0272 -65479.2538 -65474.2462 308.9458 212.9147 231.3831 460070.9044 14.9004 14.7391 PRESSURE: 668750 -52.4395 -81.2105 -79.2321 -81.2105 -231.853 268.23 -79.2321 268.23 393.857 GPRESSURE: 668750 95.6309 -171.534 -229.205 -121.645 -177.955 321.539 -49.3625 114.862 308.012 PRESSAVG: 668750 62.6637 15.737 -31.1654 15.737 -65.7399 16.5395 -31.1654 16.5395 11.1847 GPRESSAVG: 668750 80.0184 9.17813 -36.361 22.1987 -67.5508 16.7231 -37.2753 16.7073 -0.66682 ENERGY: 668750 2866.8283 12509.2275 6518.9393 272.6388 -121186.6740 1480.5124 0.0000 0.0000 31738.0886 -65800.4391 309.0608 -65580.9286 -65576.5133 308.8864 36.5214 75.2292 459053.1079 2.7029 3.9336 PRESSURE: 668800 257.026 -7.78298 -89.0073 -7.78298 225.013 -29.4916 -89.0073 -29.4916 124.061 GPRESSURE: 668800 250.173 -10.6398 -44.623 -42.6836 191.546 6.1018 -152.133 -23.0267 191.711 PRESSAVG: 668800 16.9946 -42.4217 -100.627 -42.4217 62.4894 -113.748 -100.627 -113.748 47.5198 GPRESSAVG: 668800 8.57511 -39.5264 -97.3564 -39.6526 58.8123 -96.1173 -90.468 -115.567 53.7823 ENERGY: 668800 2862.7567 12385.5507 6603.3635 265.7724 -121181.0352 1514.7472 0.0000 0.0000 31824.8791 -65723.9656 309.9059 -65503.1728 -65503.0123 309.7831 202.0335 211.1434 459404.0073 42.3346 40.3899 PRESSURE: 668850 -265.581 -155.064 179.691 -155.064 -239.675 135.934 179.691 135.934 -123.258 GPRESSURE: 668850 -197.352 -158.546 173.063 -84.257 -83.47 53.6734 139.41 119.776 -233.277 PRESSAVG: 668850 61.3449 15.9017 -86.4222 15.9017 -78.0301 107.188 -86.4222 107.188 60.255 GPRESSAVG: 668850 58.4945 19.2826 -74.0355 19.0099 -73.8219 97.6618 -96.6355 122.424 62.205 ENERGY: 668850 2916.9259 12404.2940 6559.8264 254.2989 -121235.9909 1466.9782 0.0000 0.0000 32008.0181 -65625.6493 311.6893 -65405.6844 -65399.4321 309.6842 -209.5046 -171.3665 459286.9164 14.5233 15.6259 PRESSURE: 668900 175.192 -23.582 100.197 -23.582 68.8105 236.782 100.197 236.782 -364.113 GPRESSURE: 668900 188.579 -40.3331 16.937 1.30016 -9.82989 295.564 47.065 182.584 -241.381 PRESSAVG: 668900 52.3056 -7.13999 64.3371 -7.13999 -69.548 35.7189 64.3371 35.7189 -4.91946 GPRESSAVG: 668900 61.5855 -9.19451 45.4348 -14.833 -77.633 47.3448 69.4403 23.3852 -9.40558 ENERGY: 668900 2921.8108 12450.2341 6606.3555 247.9447 -121093.7077 1420.5857 0.0000 0.0000 31838.8758 -65607.9011 310.0422 -65386.6554 -65383.0906 310.6043 -40.0369 -20.8775 459297.0635 -7.3873 -8.4844 PRESSURE: 668950 127.494 -260.823 32.2392 -260.823 249.033 -66.6192 32.2392 -66.6192 245.149 GPRESSURE: 668950 116.044 -358.213 78.4412 -103.508 373.264 -18.9541 -121.258 119.09 240.979 PRESSAVG: 668950 -12.1706 -56.3621 -165.919 -56.3621 -1.1145 25.2539 -165.919 25.2539 29.6985 GPRESSAVG: 668950 -19.7772 -56.828 -165.52 -45.0926 0.6125 14.8661 -174.3 37.0358 35.9366 ENERGY: 668950 2897.0647 12409.2347 6576.4445 260.5262 -121337.1234 1785.5451 0.0000 0.0000 31751.1251 -65657.1830 309.1877 -65431.7356 -65441.5462 310.2727 207.2252 243.4292 459190.0659 5.4711 5.5906 WRITING COORDINATES TO DCD FILE AT STEP 669000 WRITING COORDINATES TO RESTART FILE AT STEP 669000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 669000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 669000 5.36875 64.6646 23.7519 64.6646 431.076 103.348 23.7519 103.348 -635.619 GPRESSURE: 669000 8.63742 103.054 28.8824 178.885 417.831 -47.154 -131.552 192.793 -559.975 PRESSAVG: 669000 -26.3696 12.2642 -24.0552 12.2642 -0.236042 -64.8756 -24.0552 -64.8756 74.987 GPRESSAVG: 669000 -22.2069 7.83002 -11.7289 2.68567 -6.76866 -63.6587 -21.9946 -56.8595 72.2388 TIMING: 669000 CPU: 4721.46, 0.0281738/step Wall: 4721.46, 0.0281738/step, 0.649562 hours remaining, 81679 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: 669000 2917.9781 12421.2639 6540.9333 251.0958 -120953.6762 1326.5848 0.0000 0.0000 31851.3247 -65644.4957 310.1634 -65422.3794 -65419.8142 310.1611 -66.3914 -44.5021 459159.0989 16.1271 14.4211 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 669000 PRESSURE: 669050 391.193 148.023 -136.635 148.023 189.73 -54.5883 -136.635 -54.5883 5.72172 GPRESSURE: 669050 504.454 138.792 -200.088 147.442 213.679 -75.5125 -85.5292 63.0794 -21.2539 PRESSAVG: 669050 0.0371582 -11.5456 103.205 -11.5456 -24.195 24.1744 103.205 24.1744 36.083 GPRESSAVG: 669050 4.93336 -13.1303 113.434 -26.7388 -17.782 28.3587 79.5668 8.47515 29.0685 ENERGY: 669050 2869.3980 12408.2796 6512.9313 262.5004 -121231.6548 1767.5608 0.0000 0.0000 31777.0072 -65633.9775 309.4397 -65407.0766 -65423.7320 310.4827 195.5483 232.2931 458597.2010 3.9750 5.4066 PRESSURE: 669100 312.526 -9.32144 -154.909 -9.32144 -280.904 23.0978 -154.909 23.0978 -216.163 GPRESSURE: 669100 232.099 -5.50207 -81.5733 -59.1811 -274.608 -38.5507 -98.4107 116.092 -83.6115 PRESSAVG: 669100 6.9163 -43.3801 -114.539 -43.3801 28.6556 9.75919 -114.539 9.75919 -97.6764 GPRESSAVG: 669100 5.62261 -53.995 -117.824 -34.889 19.9885 -5.36677 -103.715 26.7398 -95.9109 ENERGY: 669100 2902.4304 12311.2310 6581.3109 278.6122 -120642.2561 1153.5088 0.0000 0.0000 31854.9185 -65560.2444 310.1984 -65341.6849 -65326.3572 310.6258 -61.5136 -42.0403 460116.6953 -20.7015 -23.4332 PRESSURE: 669150 246.171 31.7808 27.3059 31.7808 -110.955 69.9697 27.3059 69.9697 315.44 GPRESSURE: 669150 292.512 102.775 21.3022 58.6931 -114.073 200.663 3.68038 103.201 314.606 PRESSAVG: 669150 -5.15618 59.0923 -91.4229 59.0923 -58.0614 0.894912 -91.4229 0.894912 -3.91414 GPRESSAVG: 669150 -12.8372 65.2358 -82.5899 53.3799 -55.1757 12.6754 -87.7545 -18.5809 -3.03388 ENERGY: 669150 2853.3291 12328.2976 6538.1727 244.8491 -120936.6883 1484.6529 0.0000 0.0000 31948.7061 -65538.6806 311.1117 -65319.4593 -65309.1005 309.6657 150.2188 164.3483 458896.0369 -22.3772 -23.6823 PRESSURE: 669200 88.9286 172.772 367.106 172.772 248.408 200.345 367.106 200.345 -177.382 GPRESSURE: 669200 103.61 242.597 436.621 209.854 250.384 161.313 293.149 234.844 -126.983 PRESSAVG: 669200 -12.4109 11.1424 89.3517 11.1424 -34.8565 -107.498 89.3517 -107.498 32.0768 GPRESSAVG: 669200 -1.80346 13.074 87.5212 22.1937 -32.6907 -112.243 83.2721 -97.3204 28.9441 ENERGY: 669200 2886.8456 12478.6165 6565.3931 257.6232 -121179.5441 1658.7067 0.0000 0.0000 31817.3233 -65515.0356 309.8323 -65293.5746 -65290.1292 310.0977 53.3181 75.6702 458704.0892 -5.0635 -1.8500 PRESSURE: 669250 291.782 287.883 227.124 287.883 339.661 -54.2902 227.124 -54.2902 55.1031 GPRESSURE: 669250 298.609 89.7869 78.7485 428.254 284.091 -39.4543 130.138 -204.391 140.106 PRESSAVG: 669250 -91.5824 14.7178 -30.9909 14.7178 -72.9918 44.9834 -30.9909 44.9834 35.3999 GPRESSAVG: 669250 -96.664 22.196 -31.2181 8.57177 -69.6328 39.5305 -39.0054 29.1061 39.8545 ENERGY: 669250 2797.2828 12476.7515 6575.6272 252.6412 -121020.2669 1532.6574 0.0000 0.0000 31843.8415 -65541.4653 310.0906 -65323.8157 -65310.9492 309.1320 228.8487 240.9355 458887.7607 -43.0581 -42.1475 PRESSURE: 669300 49.8923 -321.127 194.301 -321.127 -139.704 -121.106 194.301 -121.106 85.3912 GPRESSURE: 669300 27.525 -271.794 197.414 -365.995 -77.5638 -61.5848 195.3 -250.619 150.405 PRESSAVG: 669300 17.2666 -57.5095 46.735 -57.5095 160.532 -89.4144 46.735 -89.4144 41.5027 GPRESSAVG: 669300 20.3069 -52.1238 33.5335 -58.1197 156.466 -88.6745 58.5552 -83.8204 44.7419 ENERGY: 669300 2924.9025 12343.6182 6539.3772 252.4105 -121058.4714 1514.5037 0.0000 0.0000 31872.1119 -65611.5473 310.3659 -65390.9209 -65386.2130 309.7514 -1.4736 33.4553 458812.5503 73.1005 73.8382 PRESSURE: 669350 101.243 98.4958 -148.792 98.4958 48.8859 -194.806 -148.792 -194.806 -261.439 GPRESSURE: 669350 234.292 117.868 -49.1887 -82.0261 -59.6021 -127.722 -206.862 -281.613 -143.062 PRESSAVG: 669350 -76.8583 121.91 108.97 121.91 -20.1958 -68.122 108.97 -68.122 -67.2648 GPRESSAVG: 669350 -90.2501 118.78 115.527 119.444 -6.25394 -74.5263 99.6099 -64.7436 -67.0864 ENERGY: 669350 2823.3199 12251.4482 6595.8606 259.1522 -120790.2305 1469.0259 0.0000 0.0000 31657.5393 -65733.8844 308.2764 -65518.8315 -65497.1410 308.8406 -37.1034 10.5426 460311.3301 -54.7730 -54.5302 PRESSURE: 669400 -238.64 -29.3007 130.372 -29.3007 -341.05 -83.8634 130.372 -83.8634 -157.705 GPRESSURE: 669400 -166.287 49.3693 224.484 16.8744 -280.929 -45.8448 87.0219 -31.3369 -206.752 PRESSAVG: 669400 -92.0858 92.9006 -13.655 92.9006 -67.3926 -69.3639 -13.655 -69.3639 -0.000479611 GPRESSAVG: 669400 -78.9789 84.9341 -14.4861 98.5605 -82.7616 -62.708 -5.79073 -64.4207 0.117091 ENERGY: 669400 2926.8585 12401.5178 6552.6706 258.9514 -120693.9116 1378.6031 0.0000 0.0000 31676.9219 -65498.3883 308.4651 -65280.6465 -65275.6150 309.3343 -245.7985 -217.9892 461185.8650 -53.1596 -53.8745 PRESSURE: 669450 -227.574 220.401 -66.6824 220.401 -863.67 -221.153 -66.6824 -221.153 -94.3084 GPRESSURE: 669450 -244.081 201.603 -11.4777 233.595 -736.63 -209.924 -2.56511 -179.66 -105.93 PRESSAVG: 669450 60.7545 81.6944 34.9506 81.6944 131.191 56.7441 34.9506 56.7441 58.8061 GPRESSAVG: 669450 53.8323 84.868 40.1498 87.2706 133.823 59.6722 29.8799 58.4357 60.5694 ENERGY: 669450 2941.4268 12383.2745 6586.2684 260.0184 -120556.1484 1195.0076 0.0000 0.0000 31746.5105 -65443.6423 309.1428 -65224.2091 -65224.4513 309.0321 -395.1841 -362.2138 461239.1403 83.5838 82.7417 PRESSURE: 669500 -127.485 128.223 43.1319 128.223 -94.1969 223.002 43.1319 223.002 388.613 GPRESSURE: 669500 -135.674 -17.9404 74.0111 119.07 -132.218 294.09 -104.253 143.518 500.214 PRESSAVG: 669500 -14.1646 -25.1308 -3.13764 -25.1308 -122.913 9.20101 -3.13764 9.20101 -61.9032 GPRESSAVG: 669500 -7.56466 -27.8425 -5.68899 -19.5365 -124.46 -0.549809 0.404285 -0.25437 -65.1243 TIMING: 669500 CPU: 4735.64, 0.0283519/step Wall: 4735.64, 0.0283519/step, 0.649731 hours remaining, 81554 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: 669500 2864.5268 12545.0098 6584.7187 255.5420 -120801.2118 1336.7738 0.0000 0.0000 31836.4782 -65378.1625 310.0189 -65157.0110 -65158.6601 310.0284 55.6436 77.4405 460103.1323 -66.3269 -65.7165 PRESSURE: 669550 -17.6447 126.122 -13.586 126.122 33.1386 129.743 -13.586 129.743 133.677 GPRESSURE: 669550 70.0752 130.065 -15.604 61.591 -62.5809 -11.6497 -57.4615 73.8048 205.866 PRESSAVG: 669550 -48.7895 -29.1658 31.3135 -29.1658 42.787 49.6971 31.3135 49.6971 107.354 GPRESSAVG: 669550 -49.3327 -23.2479 25.1073 -37.1108 41.0789 56.0356 32.5799 46.7232 113.802 ENERGY: 669550 2887.0817 12381.2673 6617.5315 270.0350 -120820.6621 1310.3300 0.0000 0.0000 32047.0533 -65307.3633 312.0694 -65088.1158 -65082.9945 310.2818 49.7236 71.1201 459953.2575 33.7837 35.1827 PRESSURE: 669600 -306.481 213.004 -13.1795 213.004 78.9151 160.653 -13.1795 160.653 11.2488 GPRESSURE: 669600 -292.014 202.713 -125.351 108.541 141.584 264.036 63.9589 225.288 2.08912 PRESSAVG: 669600 59.8782 52.9076 -75.7469 52.9076 101.584 81.9608 -75.7469 81.9608 -10.1067 GPRESSAVG: 669600 57.2263 53.847 -85.5031 57.8602 107.635 88.7677 -72.0446 91.5362 -13.7895 ENERGY: 669600 2909.8594 12389.8400 6549.2719 244.7012 -120649.9210 1389.5157 0.0000 0.0000 31798.5456 -65368.1872 309.6495 -65144.2386 -65155.1757 309.9091 -72.1056 -49.4470 459388.0479 50.4518 50.3571 PRESSURE: 669650 -19.9773 403.525 -125.388 403.525 -173.855 36.8389 -125.388 36.8389 -27.4259 GPRESSURE: 669650 -136.718 233.979 -75.9192 424.891 -19.5468 -88.0736 -79.4441 32.5469 5.14362 PRESSAVG: 669650 -61.8524 70.1785 -182.187 70.1785 -20.2115 30.9548 -182.187 30.9548 11.6974 GPRESSAVG: 669650 -65.3129 69.2931 -169.659 66.7445 -18.8953 28.0596 -181.173 38.0149 13.3275 ENERGY: 669650 2920.5939 12452.8122 6569.9236 284.8612 -120741.5235 1402.8609 0.0000 0.0000 31835.5531 -65274.9185 310.0099 -65054.2126 -65055.4054 310.7287 -73.7528 -50.3737 459758.2200 -23.4555 -23.6269 PRESSURE: 669700 -333.754 -25.8487 3.83644 -25.8487 -93.3231 -153.134 3.83644 -153.134 197.387 GPRESSURE: 669700 -322.613 3.99675 -148.598 32.3815 -15.7069 -147.422 117.134 -157.31 214.566 PRESSAVG: 669700 44.4481 62.6641 1.09458 62.6641 -35.8172 -13.9955 1.09458 -13.9955 -20.5886 GPRESSAVG: 669700 44.8283 51.2293 -1.49489 66.6218 -33.705 -11.3909 -13.6893 -24.003 -20.2663 ENERGY: 669700 2924.5146 12350.8163 6587.9173 244.3844 -120621.7669 1208.6819 0.0000 0.0000 31882.4735 -65422.9789 310.4668 -65201.2236 -65203.9991 310.3022 -76.5634 -41.2510 460364.3279 -3.9859 -3.0477 PRESSURE: 669750 -332.281 -285.786 39.6346 -285.786 -619.01 264.549 39.6346 264.549 -381.991 GPRESSURE: 669750 -431.601 -292.863 170.687 -282.359 -479.649 193.897 -41.7004 192.92 -339.092 PRESSAVG: 669750 -103.773 -35.3794 -1.43764 -35.3794 -170.084 23.887 -1.43764 23.887 30.6415 GPRESSAVG: 669750 -97.509 -25.7705 1.59365 -26.7508 -177.301 27.5245 1.84077 30.4428 26.4266 ENERGY: 669750 2824.8297 12514.7198 6569.6529 254.0497 -120468.8092 1136.3598 0.0000 0.0000 31783.1437 -65386.0536 309.4995 -65168.7381 -65157.9857 309.8609 -444.4275 -416.7804 459727.7903 -81.0718 -82.7944 PRESSURE: 669800 523.644 171.254 -0.6898 171.254 -78.4147 184.855 -0.6898 184.855 -229.334 GPRESSURE: 669800 470.302 89.0955 16.2072 14.7694 32.7644 100.491 102.87 162.65 -176.122 PRESSAVG: 669800 -14.9206 -12.4604 33.6479 -12.4604 0.332029 79.9622 33.6479 79.9622 -40.4508 GPRESSAVG: 669800 -18.0434 -19.2582 35.8517 -19.466 9.79164 82.5609 28.4316 72.2449 -41.5671 ENERGY: 669800 2820.5092 12285.6916 6552.2197 250.8303 -120596.1756 1392.0600 0.0000 0.0000 31953.8188 -65341.0461 311.1615 -65124.8559 -65109.6119 310.4157 71.9650 108.9814 459765.3858 -18.3464 -16.6063 PRESSURE: 669850 292.262 -179.502 378.473 -179.502 369.691 -29.146 378.473 -29.146 -576.47 GPRESSURE: 669850 455.563 -246.91 321.468 -72.7151 239.203 -0.92004 553.336 17.8611 -547.537 PRESSAVG: 669850 33.4362 -18.2157 27.1027 -18.2157 74.7541 0.422193 27.1027 0.422193 -44.2847 GPRESSAVG: 669850 34.869 -19.13 29.5403 -15.7615 66.4566 -3.54765 25.6056 4.11101 -44.8268 ENERGY: 669850 2897.4639 12299.9514 6589.8306 254.6688 -120741.7023 1458.9883 0.0000 0.0000 31881.6226 -65359.1768 310.4585 -65135.4969 -65149.4415 310.3095 28.4942 49.0764 459802.2189 21.3019 18.8329 PRESSURE: 669900 197.626 -116.364 271.551 -116.364 116.435 -148.007 271.551 -148.007 264.499 GPRESSURE: 669900 164.368 -85.7749 303.496 -263.521 236.984 -33.2746 228.643 -217.348 184.993 PRESSAVG: 669900 -59.2769 24.6353 -49.3503 24.6353 24.9477 -52.8638 -49.3503 -52.8638 -40.3088 GPRESSAVG: 669900 -54.761 29.15 -45.0777 30.1495 20.3372 -52.6029 -42.1457 -53.6803 -43.488 ENERGY: 669900 2866.3411 12447.9994 6569.6563 270.1016 -120667.1998 1327.8122 0.0000 0.0000 31787.6447 -65397.6446 309.5433 -65176.9291 -65176.2191 310.3098 192.8532 195.4485 459110.5136 -24.8793 -25.9706 PRESSURE: 669950 -194.885 -329.639 -252.539 -329.639 22.0355 177.7 -252.539 177.7 420.897 GPRESSURE: 669950 -133.237 -66.2249 -122.775 -318.393 66.6634 174.268 -231.684 246.59 397.166 PRESSAVG: 669950 -13.1678 23.9655 -3.42225 23.9655 42.0635 -10.4002 -3.42225 -10.4002 19.9543 GPRESSAVG: 669950 -11.4774 27.4624 -7.89228 15.6602 36.5563 -11.76 -6.90409 -8.6571 24.6554 ENERGY: 669950 2881.4304 12348.7513 6632.8340 260.8602 -120545.9962 1333.7396 0.0000 0.0000 31797.2071 -65291.1737 309.6364 -65069.1236 -65073.5872 309.8220 82.6826 110.1978 458925.7901 16.2833 16.5781 WRITING COORDINATES TO DCD FILE AT STEP 670000 WRITING COORDINATES TO RESTART FILE AT STEP 670000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 670000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 670000 -161.397 -379.553 -317.822 -379.553 57.4478 31.0966 -317.822 31.0966 68.7024 GPRESSURE: 670000 -168.52 -305.098 -314.781 -417.085 115.902 14.0814 -121.344 17.1315 97.3977 PRESSAVG: 670000 44.6318 -68.4018 -125.952 -68.4018 -138.91 34.1116 -125.952 34.1116 71.5558 GPRESSAVG: 670000 44.3177 -64.6915 -131.095 -67.1162 -129.309 35.2604 -112.429 44.6754 61.177 TIMING: 670000 CPU: 4749.74, 0.0281993/step Wall: 4749.74, 0.0281993/step, 0.642317 hours remaining, 81681 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: 670000 2892.3746 12342.6394 6539.6248 269.2000 -120402.1609 1268.9203 0.0000 0.0000 31781.5995 -65307.8023 309.4845 -65084.2736 -65092.1627 310.5033 -11.7489 14.9266 459855.3909 -7.5741 -7.9382 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 670000 PRESSURE: 670050 -144.562 -66.2979 115.779 -66.2979 -911.165 220.948 115.779 220.948 -105.231 GPRESSURE: 670050 -166.628 164.084 -99.1527 -177.931 -757.884 210.206 65.0545 192.855 -114.21 PRESSAVG: 670050 -56.4811 -153.558 30.7841 -153.558 32.0036 82.7145 30.7841 82.7145 -20.5772 GPRESSAVG: 670050 -54.4236 -143.153 30.6432 -160.734 26.8663 80.8801 11.792 77.1101 -19.416 ENERGY: 670050 2917.7345 12443.6239 6602.5079 262.1290 -120650.8538 1303.5986 0.0000 0.0000 32009.9939 -65111.2660 311.7085 -64892.0350 -64885.7465 311.3355 -386.9860 -346.2406 458529.9329 -15.0182 -15.6577 PRESSURE: 670100 474.561 216.967 -196.76 216.967 -507.443 192.108 -196.76 192.108 254.657 GPRESSURE: 670100 389.061 203.935 -215.04 55.5823 -429.832 228.564 -254.216 259.677 296.773 PRESSAVG: 670100 -30.4806 38.0825 11.0433 38.0825 -15.5118 21.9018 11.0433 21.9018 -50.0471 GPRESSAVG: 670100 -30.1468 31.0735 10.6805 47.6821 -8.03207 14.7557 13.5966 28.4343 -54.7414 ENERGY: 670100 2852.1378 12426.2648 6547.4474 257.8243 -120717.9708 1487.5018 0.0000 0.0000 32042.6518 -65104.1430 312.0265 -64883.8111 -64881.1583 311.8808 73.9247 85.3340 458756.0355 -32.0131 -30.9734 PRESSURE: 670150 532.697 -199.345 13.0716 -199.345 127.067 -157.908 13.0716 -157.908 -121.002 GPRESSURE: 670150 521.652 -57.7845 138.861 -339.136 73.5697 -146.711 -65.2718 -59.6414 -38.1234 PRESSAVG: 670150 79.4373 25.4928 3.6953 25.4928 -23.3229 -73.5223 3.6953 -73.5223 -5.06311 GPRESSAVG: 670150 69.9922 28.2179 10.8502 13.3019 -29.5393 -67.3748 6.16795 -68.4635 5.59072 ENERGY: 670150 2884.4447 12433.9506 6552.6529 268.1848 -120666.2229 1305.8129 0.0000 0.0000 32058.0955 -65163.0816 312.1769 -64942.9615 -64938.8545 311.2840 179.5874 185.6995 458643.1558 17.0171 15.3479 PRESSURE: 670200 -430.965 -222.422 -1.66297 -222.422 -227.049 -241.129 -1.66297 -241.129 -30.1367 GPRESSURE: 670200 -489.513 -71.5795 -99.082 -136.581 -178.332 -193.168 1.66932 -252.687 43.8979 PRESSAVG: 670200 80.8062 4.99212 -65.0726 4.99212 11.5588 -42.7569 -65.0726 -42.7569 -9.69194 GPRESSAVG: 670200 82.0657 6.61632 -70.648 17.4713 21.2613 -42.0405 -62.0544 -52.1 -22.1233 ENERGY: 670200 2896.5847 12425.6740 6558.6388 267.0830 -120635.3201 1287.2225 0.0000 0.0000 31928.7417 -65271.3754 310.9173 -65050.6844 -65049.1155 311.2626 -229.3835 -207.9825 458806.6182 27.5577 27.0679 PRESSURE: 670250 -276.832 31.6595 -77.612 31.6595 668.164 134.785 -77.612 134.785 392.27 GPRESSURE: 670250 -234.989 35.5744 -118.25 -77.9792 669.207 75.7358 1.34181 129.765 435.116 PRESSAVG: 670250 70.3983 -159.099 -77.5741 -159.099 -6.68743 31.7648 -77.5741 31.7648 -20.1922 GPRESSAVG: 670250 67.6992 -160.9 -76.5875 -164.274 -6.64761 32.69 -71.4246 37.521 -13.6041 ENERGY: 670250 2833.9806 12414.7235 6524.4819 279.9739 -120604.7830 1331.9009 0.0000 0.0000 32061.5114 -65158.2109 312.2102 -64939.5345 -64929.2595 311.2948 261.2008 289.7780 458541.9532 14.5062 15.8158 PRESSURE: 670300 -181.309 310.703 61.5121 310.703 -202.435 371.83 61.5121 371.83 404.509 GPRESSURE: 670300 -163.467 308.743 101.476 387.017 -129.177 392.731 119.561 359.495 365.167 PRESSAVG: 670300 -35.5554 141.674 -3.85337 141.674 4.42512 155.152 -3.85337 155.152 -2.48027 GPRESSAVG: 670300 -35.0536 140.986 -4.90435 139.896 1.1953 152.972 -8.60779 156.962 -2.66615 ENERGY: 670300 2927.0748 12421.2904 6621.1893 264.1996 -120691.8009 1332.7609 0.0000 0.0000 31822.8724 -65302.4135 309.8864 -65081.4670 -65077.7948 310.7259 6.9215 24.1743 458578.5584 -11.2035 -12.1748 PRESSURE: 670350 164.951 521.187 260.437 521.187 -171.161 222.074 260.437 222.074 -78.0044 GPRESSURE: 670350 51.4558 378.697 185.07 370.604 -44.4665 204.794 283.476 172.205 -49.9649 PRESSAVG: 670350 -54.9618 70.5062 48.5781 70.5062 -124.178 9.59237 48.5781 9.59237 54.1861 GPRESSAVG: 670350 -51.4975 69.6339 45.3193 59.7909 -119.797 10.317 61.3972 2.15223 43.6872 ENERGY: 670350 2818.7719 12441.6878 6509.3491 251.9840 -120766.1542 1384.8148 0.0000 0.0000 32066.6564 -65292.8903 312.2603 -65068.9309 -65077.3731 310.6612 -28.0716 -14.3252 458580.6514 -41.6513 -42.5359 LDB: TIME 4767.21 LOAD: AVG 2.56954 MAX 2.70547 PROXIES: TOTAL 426 MAXPE 7 MAXPATCH 8 None 0.654597 LDB: TIME 4767.21 LOAD: AVG 2.56954 MAX 2.62006 PROXIES: TOTAL 446 MAXPE 9 MAXPATCH 9 Refine 0.654597 PRESSURE: 670400 323.489 142.964 -144.274 142.964 41.1893 -128.032 -144.274 -128.032 -100.608 GPRESSURE: 670400 246.89 132.788 -2.63223 189.961 -8.38599 -167.346 -92.2655 -169.479 117.811 PRESSAVG: 670400 -99.4514 114.881 -10.3625 114.881 9.69921 -9.67579 -10.3625 -9.67579 33.8758 GPRESSAVG: 670400 -106.439 105.19 -7.41493 131.806 4.34733 -3.2419 -13.56 -8.35586 46.1954 ENERGY: 670400 2766.4751 12492.2833 6588.7452 256.7136 -120677.6055 1341.9467 0.0000 0.0000 32055.6790 -65175.7625 312.1534 -64957.3341 -64944.6063 310.2510 88.0235 118.7715 458423.2172 -18.6254 -18.6321 PRESSURE: 670450 281.976 162.8 -225.453 162.8 -96.7898 -103.863 -225.453 -103.863 430.979 GPRESSURE: 670450 350.445 171.279 -203.773 169.373 -68.2179 -162.418 -291.337 -110.303 384.438 PRESSAVG: 670450 29.0569 -19.6061 66.0004 -19.6061 97.8825 -35.5162 66.0004 -35.5162 103.473 GPRESSAVG: 670450 35.3217 -8.11699 66.9577 -20.0933 91.289 -40.81 65.2832 -40.7412 109.55 ENERGY: 670450 2804.7367 12540.9719 6520.1313 259.7634 -120696.9123 1426.3613 0.0000 0.0000 31990.6034 -65154.3443 311.5197 -64933.0294 -64929.7071 311.6104 205.3883 222.2217 458207.0521 76.8042 78.7204 PRESSURE: 670500 -216.628 -165.181 -240.071 -165.181 -92.9215 113.979 -240.071 113.979 -723.262 GPRESSURE: 670500 -99.1723 -170.808 -146.423 -261.039 -166.235 124.502 -263.85 153.764 -697.615 PRESSAVG: 670500 9.20836 148.775 -16.2326 148.775 41.7697 70.4639 -16.2326 70.4639 10.8156 GPRESSAVG: 670500 7.55953 139.777 -20.5742 145.764 45.3804 75.6269 -21.2625 77.6395 11.0402 TIMING: 670500 CPU: 4763.87, 0.0282687/step Wall: 4763.87, 0.0282687/step, 0.639972 hours remaining, 81557 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: 670500 2940.9676 12528.6444 6568.6675 263.3891 -120535.6889 1247.2448 0.0000 0.0000 31960.7744 -65026.0011 311.2292 -64807.5076 -64795.2927 312.8375 -344.2705 -321.0075 458821.7076 20.5979 21.3267 PRESSURE: 670550 216.603 -211.019 36.5813 -211.019 -356.165 165.041 36.5813 165.041 219.723 GPRESSURE: 670550 204.561 -144.223 -52.7965 -139.363 -208.971 188.721 156.312 97.6533 206.418 PRESSAVG: 670550 -60.5746 5.92782 -103.439 5.92782 -45.7792 88.3988 -103.439 88.3988 -16.7875 GPRESSAVG: 670550 -53.9799 16.2442 -98.2418 -6.24864 -51.1318 79.1718 -92.4876 87.709 -19.9634 ENERGY: 670550 2833.4605 12501.6205 6656.1476 273.8732 -120576.0291 1278.6775 0.0000 0.0000 31930.4907 -65101.7591 310.9343 -64886.8258 -64865.3299 311.8573 26.7201 67.3361 458566.7109 -41.0471 -41.6917 PRESSURE: 670600 -179.816 186.04 290.09 186.04 -150.048 110.951 290.09 110.951 57.9687 GPRESSURE: 670600 -179.393 101.685 234.895 221.869 -120.277 183.891 260.214 172.834 47.7521 PRESSAVG: 670600 -18.9008 15.1686 -59.7206 15.1686 64.92 -80.8803 -59.7206 -80.8803 6.40386 GPRESSAVG: 670600 -22.2971 20.2661 -68.2126 19.1366 72.8606 -78.6546 -57.6353 -76.5256 -1.22633 ENERGY: 670600 2898.2108 12509.4311 6594.1929 263.4602 -120690.5822 1255.4772 0.0000 0.0000 31907.3114 -65262.4986 310.7086 -65038.3446 -65049.5390 311.1258 -90.6316 -83.9727 458281.6075 17.4743 16.4457 PRESSURE: 670650 49.6246 -63.5261 -186.175 -63.5261 321.513 433.973 -186.175 433.973 -96.9404 GPRESSURE: 670650 109.153 -14.2912 -202.676 -17.9559 206.804 316.218 20.4219 319.24 -16.2266 PRESSAVG: 670650 64.361 122.359 -131.76 122.359 55.7955 82.0509 -131.76 82.0509 48.0799 GPRESSAVG: 670650 60.07 118.071 -117.653 118.368 51.1718 80.3694 -134.969 82.2691 66.0266 ENERGY: 670650 2845.6045 12347.9557 6587.3900 251.1643 -120728.8899 1427.7733 0.0000 0.0000 31952.2120 -65316.7902 311.1459 -65103.1992 -65076.4318 310.9756 91.3992 99.9100 457645.5413 56.0788 59.0895 PRESSURE: 670700 -371.806 -124.611 137.473 -124.611 207.831 73.7254 137.473 73.7254 -4.78953 GPRESSURE: 670700 -365.253 -275.691 163.838 12.2175 193.508 -73.8766 55.9704 181.596 94.0414 PRESSAVG: 670700 25.8388 -114.845 -101.86 -114.845 53.2989 -23.318 -101.86 -23.318 15.7551 GPRESSAVG: 670700 44.4339 -124.086 -106.113 -100.601 52.3685 -17.6873 -101.147 -30.9417 5.03779 ENERGY: 670700 2905.2516 12482.3029 6572.7634 265.9926 -120753.5316 1194.8707 0.0000 0.0000 32099.0577 -65233.2926 312.5758 -65010.1866 -65019.8266 310.8428 -56.2547 -25.9012 457794.5654 31.6309 33.9467 PRESSURE: 670750 141.207 -68.9227 19.6258 -68.9227 -245.902 -49.4475 19.6258 -49.4475 -344.174 GPRESSURE: 670750 153.707 28.9452 32.1458 51.1941 -218.277 84.7495 -84.1643 -59.4975 -283.983 PRESSAVG: 670750 -13.9101 -22.7936 -18.7803 -22.7936 -23.2189 -22.1029 -18.7803 -22.1029 89.8212 GPRESSAVG: 670750 -20.1044 -30.1584 -13.9667 -17.9205 -19.8436 -21.8948 -21.4592 -17.0199 96.3948 ENERGY: 670750 2898.4594 12534.3171 6634.4306 257.9693 -120763.2719 1214.1885 0.0000 0.0000 32053.9757 -65169.9313 312.1368 -64950.1908 -64942.1483 312.2343 -149.6230 -116.1844 458215.1601 17.5641 18.8156 PRESSURE: 670800 -39.1966 -233.199 -158.1 -233.199 70.851 -134.867 -158.1 -134.867 238.454 GPRESSURE: 670800 -3.69253 -282.187 -113.877 -109.087 80.8353 -162.922 -59.0949 -125.825 292.16 PRESSAVG: 670800 6.59801 -31.719 -81.4766 -31.719 -41.7778 54.117 -81.4766 54.117 28.4552 GPRESSAVG: 670800 5.91473 -23.0576 -80.0211 -39.877 -35.2533 56.847 -76.0628 41.2816 27.4365 ENERGY: 670800 2944.6320 12545.1356 6561.4509 263.0129 -120668.9507 1290.7560 0.0000 0.0000 31794.7547 -65269.2087 309.6126 -65044.0311 -65059.8641 311.4544 90.0361 123.1008 459404.2484 -2.2415 -0.6340 PRESSURE: 670850 206.499 -24.9824 -55.2847 -24.9824 0.359858 -109.514 -55.2847 -109.514 361.494 GPRESSURE: 670850 164.662 -134.179 -44.252 0.172197 37.7163 7.4142 -64.0114 -128.529 412.996 PRESSAVG: 670850 59.5057 -62.7872 -89.2314 -62.7872 -15.1565 11.2055 -89.2314 11.2055 27.1231 GPRESSAVG: 670850 60.3398 -59.8394 -88.2983 -65.7948 -14.4885 11.075 -87.0036 22.7578 31.4236 ENERGY: 670850 2898.6762 12503.8976 6554.9520 247.3863 -120536.4327 1323.9952 0.0000 0.0000 31912.3528 -65095.1726 310.7577 -64874.7814 -64870.6517 311.1505 189.4508 205.1249 459522.1748 23.8241 25.7583 PRESSURE: 670900 339.739 -55.5059 -242.765 -55.5059 27.8263 214.956 -242.765 214.956 232.782 GPRESSURE: 670900 427.224 -40.1325 -242.047 -14.8574 -62.8515 188.734 -178.97 117.649 252.514 PRESSAVG: 670900 -32.8277 68.5759 -35.1316 68.5759 -49.7137 -4.94202 -35.1316 -4.94202 4.82321 GPRESSAVG: 670900 -31.0422 63.4123 -44.9509 67.8509 -49.4651 1.46371 -30.5435 -17.0838 3.96381 ENERGY: 670900 2840.4907 12472.1169 6542.8738 239.7607 -120648.8000 1312.7871 0.0000 0.0000 32132.7426 -65108.0282 312.9038 -64888.3402 -64881.5760 311.8351 200.1156 205.6288 458567.4424 -25.9061 -25.5145 PRESSURE: 670950 258.362 -112.076 17.5751 -112.076 85.1016 48.1817 17.5751 48.1817 -191.946 GPRESSURE: 670950 250.337 -52.9575 1.05617 -138.086 187.732 -74.6598 29.4712 109.379 -225.488 PRESSAVG: 670950 12.7318 -13.9647 -62.9261 -13.9647 -7.12943 213.223 -62.9261 213.223 -77.7644 GPRESSAVG: 670950 5.49528 -11.0483 -51.1957 -8.62236 -2.65126 202.842 -67.5599 218.79 -80.2738 ENERGY: 670950 2847.3417 12484.7654 6524.3984 271.6457 -120364.0587 1221.1105 0.0000 0.0000 31852.1406 -65162.6564 310.1714 -64940.9245 -64942.0796 311.2381 50.5058 70.8606 458218.1937 -24.0540 -25.8099 WRITING COORDINATES TO DCD FILE AT STEP 671000 WRITING COORDINATES TO RESTART FILE AT STEP 671000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 671000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 671000 172.236 -39.2707 -189.6 -39.2707 345.57 -277.519 -189.6 -277.519 239.532 GPRESSURE: 671000 238.242 1.67751 -109.756 -88.9596 243.917 -290.8 -166.525 -320.752 342.906 PRESSAVG: 671000 -38.0823 -26.4276 52.6268 -26.4276 31.343 -102.531 52.6268 -102.531 109.583 GPRESSAVG: 671000 -39.0661 -32.5001 43.7919 -14.6639 24.0174 -91.1852 55.703 -102.092 111.66 TIMING: 671000 CPU: 4777.94, 0.0281483/step Wall: 4777.94, 0.0281483/step, 0.633336 hours remaining, 81673 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: 671000 2842.7414 12486.9306 6510.2751 244.2783 -120499.5267 1135.4299 0.0000 0.0000 32050.1461 -65229.7253 312.0995 -65010.8217 -65002.8632 311.3325 252.4460 275.0216 458271.7325 34.2812 32.2037 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 671000 PRESSURE: 671050 -103.772 -127.734 210.584 -127.734 -538.444 -217.901 210.584 -217.901 -75.9172 GPRESSURE: 671050 -229.237 -26.4644 175.946 -6.62761 -441.668 -354.993 197.532 -62.2257 14.0044 PRESSAVG: 671050 -71.9324 9.88861 -77.1413 9.88861 37.2222 70.3427 -77.1413 70.3427 -85.7309 GPRESSAVG: 671050 -78.7512 13.0998 -80.3698 10.4664 34.843 61.3892 -89.9943 73.2287 -85.8581 ENERGY: 671050 2865.9422 12427.4544 6498.7693 251.2058 -120518.8798 1120.5821 0.0000 0.0000 32044.0854 -65310.8408 312.0405 -65085.4025 -65104.0736 311.7675 -239.3777 -218.9669 458517.2692 -40.1470 -43.2554 PRESSURE: 671100 358.35 170.491 18.4428 170.491 122.361 390.131 18.4428 390.131 90.7785 GPRESSURE: 671100 348.464 218.045 98.105 2.15545 219.338 256.372 41.9827 425.951 100.407 PRESSAVG: 671100 -20.7005 162.299 -105.115 162.299 -17.675 58.2464 -105.115 58.2464 38.8651 GPRESSAVG: 671100 -21.2778 152.672 -101.919 161.496 -12.9133 56.3785 -99.5323 59.8167 37.1842 ENERGY: 671100 2905.1765 12338.0740 6476.9865 257.5208 -121018.4796 1645.4816 0.0000 0.0000 32159.4121 -65235.8281 313.1635 -65018.4721 -65007.4544 310.9884 190.4965 222.7367 457832.5886 0.1632 0.9977 PRESSURE: 671150 107.966 -29.6578 -448.942 -29.6578 336.696 95.9091 -448.942 95.9091 290.359 GPRESSURE: 671150 125.546 -47.0148 -423.538 -31.9242 303.083 68.8164 -434.091 -16.6386 338.91 PRESSAVG: 671150 -12.8111 67.4778 -76.9133 67.4778 -15.075 71.4912 -76.9133 71.4912 -64.6517 GPRESSAVG: 671150 -12.0627 65.0277 -65.8811 63.622 -13.5485 72.7645 -74.0734 57.9992 -71.7462 ENERGY: 671150 2798.6892 12415.1359 6554.6372 264.9915 -120686.8915 1302.1222 0.0000 0.0000 32050.3030 -65301.0125 312.1011 -65082.9750 -65075.2917 311.2805 245.0068 255.8461 458809.4044 -30.8459 -32.4525 PRESSURE: 671200 403.74 -28.2702 33.8019 -28.2702 403.318 113.734 33.8019 113.734 -219.096 GPRESSURE: 671200 311.561 95.8123 54.5188 -5.62783 403.364 34.3692 0.344856 228.689 -147.209 PRESSAVG: 671200 -26.9545 144.966 -104.562 144.966 24.7105 19.5083 -104.562 19.5083 -13.8564 GPRESSAVG: 671200 -22.6974 142.726 -118.671 146.93 15.1096 27.4199 -102.993 23.7724 -13.3388 ENERGY: 671200 2789.2526 12408.9377 6525.0303 262.1157 -120545.6294 1327.8605 0.0000 0.0000 31909.6026 -65322.8300 310.7309 -65103.1292 -65099.6106 310.8616 195.9874 189.2389 459170.2248 -5.3668 -6.9755 PRESSURE: 671250 -430.54 242.274 22.4752 242.274 -383.078 -63.269 22.4752 -63.269 -49.2672 GPRESSURE: 671250 -312.048 161.221 53.5565 391.222 -316.496 52.0123 -75.1266 -139.406 -176.409 PRESSAVG: 671250 19.8577 -20.5579 -3.82791 -20.5579 5.95695 27.4124 -3.82791 27.4124 40.6586 GPRESSAVG: 671250 20.3267 -20.5563 0.35743 -14.3327 12.8551 22.087 -12.2482 26.5939 41.1385 ENERGY: 671250 2889.4710 12441.4403 6567.5423 273.6046 -120566.3110 1184.5543 0.0000 0.0000 31835.0088 -65374.6896 310.0046 -65151.3211 -65162.9436 310.1910 -287.6284 -268.3176 459836.5860 22.1577 24.7734 PRESSURE: 671300 -135.202 -232.273 18.9546 -232.273 -270.89 152.025 18.9546 152.025 -525.826 GPRESSURE: 671300 -67.3369 -307.431 64.8935 -291.422 -249.593 93.3056 -79.6454 246.392 -460.758 PRESSAVG: 671300 -48.0154 -62.3712 13.81 -62.3712 25.9079 -127.209 13.81 -127.209 -125.249 GPRESSAVG: 671300 -50.6108 -59.7622 5.55597 -77.2764 22.9972 -123.891 19.2405 -130.927 -123.555 ENERGY: 671300 2914.9972 12321.4650 6549.7726 247.4071 -120457.4418 1182.4199 0.0000 0.0000 31938.9576 -65302.4223 311.0168 -65081.7871 -65081.1147 310.6730 -310.6395 -259.2292 459446.8817 -49.1188 -50.3896 PRESSURE: 671350 54.1963 -178.575 -94.5139 -178.575 -379.012 -111.209 -94.5139 -111.209 57.6758 GPRESSURE: 671350 -15.8237 -67.2074 -159.154 -214.423 -211.193 -120.662 26.9319 -12.0167 27.2964 PRESSAVG: 671350 82.0064 -156.515 -57.0434 -156.515 108.732 66.7517 -57.0434 66.7517 75.6809 GPRESSAVG: 671350 68.3968 -139.979 -57.5715 -161.822 114.873 61.9752 -70.1143 65.4138 80.7662 ENERGY: 671350 2855.2718 12454.1106 6540.8323 245.4017 -120762.2547 1278.5031 0.0000 0.0000 32194.4525 -65193.6827 313.5048 -64974.5244 -64965.3559 310.9599 -89.0465 -66.5734 459610.9135 88.8065 88.0121 PRESSURE: 671400 -31.1517 -281.772 -83.3463 -281.772 64.376 128.712 -83.3463 128.712 -304.044 GPRESSURE: 671400 117.006 -230.456 -55.5481 -105.334 -142.399 -10.0823 -108.342 84.4919 -203.721 PRESSAVG: 671400 -81.7002 35.8085 105.094 35.8085 59.1762 24.5288 105.094 24.5288 -64.2795 GPRESSAVG: 671400 -63.0229 23.1186 104.046 53.6231 45.6919 31.657 111.076 24.5588 -66.3737 ENERGY: 671400 2855.8804 12519.1078 6540.8451 257.6486 -120799.4841 1567.1159 0.0000 0.0000 31845.6718 -65213.2146 310.1084 -64989.5971 -64994.8848 311.2218 -90.2732 -76.3712 459717.4350 -28.9345 -27.9016 PRESSURE: 671450 -284.535 -11.2062 -193.289 -11.2062 -476.552 -52.8946 -193.289 -52.8946 347.642 GPRESSURE: 671450 -300.614 -91.0368 -306.485 53.5103 -345.178 -123.818 -68.7921 -97.6512 297.652 PRESSAVG: 671450 -43.4855 -48.855 37.2604 -48.855 1.88488 -89.1379 37.2604 -89.1379 -34.3006 GPRESSAVG: 671450 -48.8197 -57.4738 36.1729 -44.692 4.80422 -89.1391 44.0898 -85.6551 -36.9799 ENERGY: 671450 2901.9440 12330.5447 6559.7434 264.7861 -120756.0252 1307.7125 0.0000 0.0000 31995.0147 -65396.2799 311.5627 -65175.4838 -65171.0365 310.2482 -137.8148 -116.0469 461214.0416 -25.3004 -26.9985 PRESSURE: 671500 7.67417 -197.209 75.7983 -197.209 181.106 -91.6912 75.7983 -91.6912 -214.157 GPRESSURE: 671500 -22.3863 -173.893 148.947 -184.916 180.618 -152.249 189.085 19.5317 -118.022 PRESSAVG: 671500 5.18208 -11.1818 58.9794 -11.1818 -11.7125 -43.4117 58.9794 -43.4117 20.6781 GPRESSAVG: 671500 7.29105 -3.42734 60.2236 -4.01627 -9.61366 -39.612 53.3178 -33.3542 14.7154 TIMING: 671500 CPU: 4791.95, 0.02801/step Wall: 4791.95, 0.02801/step, 0.626334 hours remaining, 81579 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: 671500 2901.0285 12481.9633 6504.1544 267.2933 -120961.5767 1406.5326 0.0000 0.0000 32065.6811 -65334.9236 312.2508 -65111.7197 -65120.7393 310.7781 -8.4589 13.4034 459064.7234 4.7159 4.1309 PRESSURE: 671550 378.991 69.4718 -91.0723 69.4718 -134.768 82.3832 -91.0723 82.3832 -295.697 GPRESSURE: 671550 367.443 -100.191 -161.325 61.0349 -54.9862 -50.3732 54.6529 108.621 -256.376 PRESSAVG: 671550 20.4348 -107.777 72.1831 -107.777 -29.9081 140.814 72.1831 140.814 -23.2166 GPRESSAVG: 671550 23.0998 -121.945 60.9112 -106.682 -34.0738 131.602 57.1781 142.19 -10.0416 ENERGY: 671550 2906.9034 12244.2157 6533.2255 267.6653 -120678.3112 1301.8145 0.0000 0.0000 31859.8046 -65564.6822 310.2460 -65343.8584 -65343.1017 310.2719 -17.1580 18.6936 459084.9300 -10.8966 -7.0052 PRESSURE: 671600 -441.076 -324.837 309.57 -324.837 219.139 56.911 309.57 56.911 -253.672 GPRESSURE: 671600 -380.96 -259.918 309.236 -226.192 216.937 83.7627 240.664 -114.016 -269.589 PRESSAVG: 671600 -25.1022 -131.528 -9.60097 -131.528 41.8687 14.3628 -9.60097 14.3628 47.5917 GPRESSAVG: 671600 -32.5396 -116.569 1.38524 -137.263 48.3597 7.90765 -5.21919 8.09612 45.3112 ENERGY: 671600 2861.5531 12451.6312 6554.5602 262.8637 -120696.9668 1299.7951 0.0000 0.0000 31684.5102 -65582.0533 308.5390 -65360.1764 -65363.5993 309.6828 -158.5364 -144.5374 459614.7873 21.4527 20.3771 PRESSURE: 671650 -67.142 -68.5458 44.0861 -68.5458 -162.682 -51.1765 44.0861 -51.1765 -535.902 GPRESSURE: 671650 -19.8798 -90.1472 -64.3199 -69.669 -166.97 -48.7111 41.0257 -80.287 -514.471 PRESSAVG: 671650 -36.3533 -16.1859 76.8788 -16.1859 -27.0016 48.3546 76.8788 48.3546 6.31618 GPRESSAVG: 671650 -25.9124 -14.187 76.3174 -18.2112 -30.3469 49.0185 78.2946 41.7056 2.37112 ENERGY: 671650 2874.0086 12456.8396 6523.5181 265.1164 -120490.5215 1090.7872 0.0000 0.0000 31931.5158 -65348.7358 310.9443 -65124.3736 -65142.2784 310.5313 -255.2420 -233.7736 459770.8696 -19.0129 -17.9627 PRESSURE: 671700 128.076 64.4891 283.145 64.4891 369.512 121.875 283.145 121.875 -45.5082 GPRESSURE: 671700 290.405 47.491 292.924 65.0261 238.581 210.107 284.762 27.1795 -67.1738 PRESSAVG: 671700 -1.59314 -5.59015 9.72576 -5.59015 5.7797 108.825 9.72576 108.825 -33.2695 GPRESSAVG: 671700 -11.9194 -10.6382 -1.02093 1.21887 -0.0841585 117.728 10.29 105.815 -31.9698 ENERGY: 671700 2867.8550 12430.0441 6545.7763 261.1693 -120778.6138 1376.6723 0.0000 0.0000 31924.2283 -65372.8686 310.8734 -65151.1607 -65156.3013 311.2522 150.6935 153.9372 458506.9684 -9.6943 -14.6578 PRESSURE: 671750 26.5489 -311.222 -43.6683 -311.222 -162.72 56.7681 -43.6683 56.7681 311.816 GPRESSURE: 671750 142.032 -386.392 -17.1012 -177.859 -74.9314 104.738 -45.3363 55.0875 273.323 PRESSAVG: 671750 3.69023 38.6014 -10.1764 38.6014 -64.4871 40.9962 -10.1764 40.9962 5.09272 GPRESSAVG: 671750 10.2702 29.665 15.1408 42.6218 -71.3826 36.2632 -22.6721 37.903 4.27033 ENERGY: 671750 2804.1708 12349.4175 6585.4996 266.6403 -120460.3433 1139.7825 0.0000 0.0000 32041.9990 -65272.8336 312.0202 -65052.4092 -65054.3302 310.8516 58.5483 113.4748 459859.6740 -18.5680 -18.9474 PRESSURE: 671800 -158.772 9.06191 135.893 9.06191 -462.096 -348.837 135.893 -348.837 -30.2386 GPRESSURE: 671800 -115.641 -53.0196 42.0566 -21.623 -421.224 -179.994 103.753 -301.213 -24.199 PRESSAVG: 671800 -44.4917 -11.9146 119.801 -11.9146 46.8047 -60.162 119.801 -60.162 -78.9346 GPRESSAVG: 671800 -52.3113 -8.88142 110.974 -9.0954 48.7928 -54.8295 131.642 -49.2917 -84.1062 ENERGY: 671800 2848.9407 12424.1595 6591.7834 269.2545 -120792.4410 1422.7845 0.0000 0.0000 31852.8710 -65382.6475 310.1785 -65163.5726 -65159.8742 310.3567 -217.0353 -187.0214 459621.4056 -25.5405 -29.2082 PRESSURE: 671850 -372.515 -13.9209 135.176 -13.9209 287.994 -64.7149 135.176 -64.7149 -68.47 GPRESSURE: 671850 -283.045 -132.563 97.1758 119.811 287.894 -119.35 323.28 -17.9268 -54.3451 PRESSAVG: 671850 6.67876 -6.03806 85.8193 -6.03806 60.7553 -36.4012 85.8193 -36.4012 16.6433 GPRESSAVG: 671850 8.93019 -17.5836 89.0044 -3.03755 64.0574 -44.367 85.2195 -36.8809 11.3313 ENERGY: 671850 2874.2436 12438.6329 6589.1581 259.0488 -120580.2601 1255.6362 0.0000 0.0000 31842.3645 -65321.1759 310.0762 -65099.3404 -65103.8519 310.4636 -50.9969 -16.4987 459889.9646 28.0258 28.1063 PRESSURE: 671900 267.545 -121.843 33.7061 -121.843 -221.916 -106.564 33.7061 -106.564 391.879 GPRESSURE: 671900 358.366 41.2267 104.616 -47.9276 -184.822 -133.139 -111.47 24.9339 370.007 PRESSAVG: 671900 -4.83921 -13.4213 121.377 -13.4213 -162.258 13.3098 121.377 13.3098 21.7026 GPRESSAVG: 671900 -1.56549 -10.3613 110.37 -15.7017 -168.589 22.0357 125.518 24.1769 25.6624 ENERGY: 671900 2816.2913 12329.0342 6595.8303 271.0381 -120765.2340 1408.0324 0.0000 0.0000 31879.3730 -65465.6347 310.4366 -65245.3871 -65244.2236 309.7418 145.8364 181.1837 459221.2289 -48.4648 -48.1641 PRESSURE: 671950 252.11 -254.561 -39.2816 -254.561 -394.551 43.7277 -39.2816 43.7277 -383.406 GPRESSURE: 671950 139.575 -255.916 -56.0308 -316.914 -295.989 30.1839 -79.625 103.364 -307.975 PRESSAVG: 671950 -35.0228 -98.146 -71.8828 -98.146 59.782 -100.933 -71.8828 -100.933 -7.39157 GPRESSAVG: 671950 -32.8138 -105.008 -65.4768 -98.9941 60.7945 -99.2265 -79.0229 -101.987 -1.9316 ENERGY: 671950 2916.7288 12425.5573 6634.0865 292.3528 -121110.8103 1459.4241 0.0000 0.0000 31990.7053 -65391.9556 311.5207 -65172.3791 -65169.7337 310.9648 -175.2822 -154.7964 458833.0413 5.7892 8.6830 WRITING COORDINATES TO DCD FILE AT STEP 672000 WRITING COORDINATES TO RESTART FILE AT STEP 672000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 672000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 672000 70.7633 9.15905 -131.278 9.15905 206.929 -147.65 -131.278 -147.65 233.613 GPRESSURE: 672000 148.228 52.9914 -40.2313 160.522 137.005 -98.7112 64.9518 -94.7957 268.426 PRESSAVG: 672000 98.4219 -28.9896 -28.9087 -28.9896 13.3926 8.72096 -28.9087 8.72096 -115.172 GPRESSAVG: 672000 88.8733 -18.5296 -31.1302 -24.6174 14.2925 6.1832 -14.2956 14.0957 -109.71 TIMING: 672000 CPU: 4805.86, 0.0278225/step Wall: 4805.86, 0.0278225/step, 0.618279 hours remaining, 81689 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: 672000 2827.2380 12531.2114 6579.6844 259.5670 -120722.7807 1179.0270 0.0000 0.0000 31924.0949 -65421.9580 310.8721 -65197.6782 -65212.0826 311.3968 170.4350 184.5530 459177.0853 -1.1190 -2.1814 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 672000 PRESSURE: 672050 -607.323 -386.284 -43.5647 -386.284 -500.633 -135.76 -43.5647 -135.76 -352.89 GPRESSURE: 672050 -452.563 -383.662 14.2407 -236.368 -532.247 -111.676 67.6149 -198.998 -426.79 PRESSAVG: 672050 -136.146 59.6011 -26.0261 59.6011 -53.3175 -91.6753 -26.0261 -91.6753 31.7867 GPRESSAVG: 672050 -129.931 61.0035 -22.8136 58.4249 -47.6382 -87.8625 -32.6053 -89.4081 26.5301 ENERGY: 672050 2916.5654 12333.5309 6540.0152 261.9488 -120553.5547 1044.2292 0.0000 0.0000 31878.6748 -65578.5904 310.4298 -65361.1241 -65349.6462 310.6378 -486.9490 -470.5332 459243.9168 -52.5590 -50.3462 PRESSURE: 672100 -156.753 59.1104 -5.80901 59.1104 -447.71 -379.987 -5.80901 -379.987 44.6587 GPRESSURE: 672100 -245.435 -17.6066 -12.3904 14.3177 -375.94 -199.147 82.5567 -365.266 84.5534 PRESSAVG: 672100 -46.5715 -118.423 -66.4782 -118.423 -33.9053 -125.245 -66.4782 -125.245 41.6457 GPRESSAVG: 672100 -53.1822 -112.253 -67.8447 -125.11 -30.1494 -122.234 -71.046 -141.477 44.149 ENERGY: 672100 2955.3206 12407.5787 6581.5954 255.4026 -120711.2400 1350.4749 0.0000 0.0000 31590.1189 -65570.7490 307.6198 -65351.3829 -65348.8400 308.8633 -186.6014 -178.9405 459122.9527 -12.9437 -13.0609 PRESSURE: 672150 -135.681 164.852 -127.414 164.852 52.4048 -262.891 -127.414 -262.891 -290.435 GPRESSURE: 672150 -142.205 318.058 -42.2292 163.647 24.8038 -418.195 -155.317 -141.422 -214.109 PRESSAVG: 672150 -38.8325 23.8411 -73.5667 23.8411 68.5174 -7.54666 -73.5667 -7.54666 23.7998 GPRESSAVG: 672150 -37.7227 31.3322 -75.7094 15.8228 64.0545 -11.1121 -67.4657 -11.0316 31.4216 ENERGY: 672150 2825.8642 12340.3929 6523.3516 265.6798 -120783.1709 1325.4820 0.0000 0.0000 32018.1765 -65484.2238 311.7882 -65266.5789 -65258.3343 309.9179 -124.5705 -110.5035 458249.8021 17.8282 19.2511 PRESSURE: 672200 -489.471 20.0706 -388.942 20.0706 -119.67 -44.304 -388.942 -44.304 -111.956 GPRESSURE: 672200 -352.274 -81.1343 -333.554 82.4623 -146.329 -98.1616 -285.486 -6.60485 -190.613 PRESSAVG: 672200 -101.813 53.4863 -19.3566 53.4863 -7.92826 -59.3972 -19.3566 -59.3972 -7.10994 GPRESSAVG: 672200 -92.8527 52.5714 -7.74297 62.4403 -8.08274 -62.4333 -27.4358 -55.6205 -11.075 ENERGY: 672200 2893.6706 12436.0611 6584.5081 269.5922 -120348.0583 1059.0387 0.0000 0.0000 31642.6362 -65462.5514 308.1313 -65240.2746 -65249.7650 310.1809 -240.3658 -229.7388 459602.4832 -38.9502 -37.3368 PRESSURE: 672250 186.249 211.388 -48.921 211.388 204.785 213.581 -48.921 213.581 214.923 GPRESSURE: 672250 174.635 164.05 -138.885 249.117 289.97 216.193 11.9254 185.769 256.97 PRESSAVG: 672250 -51.8924 24.3753 -176.689 24.3753 68.9939 59.2584 -176.689 59.2584 22.6916 GPRESSAVG: 672250 -59.2045 13.6464 -196.501 22.254 69.8524 67.0025 -173.66 61.343 29.2453 ENERGY: 672250 2877.2181 12252.7859 6570.1498 268.4264 -120664.6634 1536.9257 0.0000 0.0000 31746.3114 -65412.8459 309.1408 -65193.6288 -65193.2661 308.6786 201.9856 240.5250 458658.3227 13.2643 13.2977 PRESSURE: 672300 -156.814 -219.694 10.3401 -219.694 -564.135 121.77 10.3401 121.77 190.576 GPRESSURE: 672300 -52.4538 -213.203 -24.1842 -279.407 -617.904 214.218 49.9402 174.948 205.778 PRESSAVG: 672300 -23.8526 -44.0604 -73.8941 -44.0604 76.2713 63.9989 -73.8941 63.9989 29.7816 GPRESSAVG: 672300 -13.819 -22.7341 -66.3546 -52.4793 68.8585 61.5299 -70.8556 60.3018 22.4807 ENERGY: 672300 2859.4878 12410.7158 6615.5430 264.9700 -120301.7573 1033.3349 0.0000 0.0000 31753.8628 -65363.8429 309.2144 -65141.2965 -65149.2939 309.4490 -176.7908 -154.8602 459440.4931 27.4001 25.8401 PRESSURE: 672350 207.256 -140.264 103.618 -140.264 -103.047 81.355 103.618 81.355 -21.2129 GPRESSURE: 672350 252.476 -95.4757 122.218 -179.884 -32.6424 146.138 79.1734 194.181 -42.378 PRESSAVG: 672350 -89.4229 28.5762 45.4943 28.5762 12.2766 169.27 45.4943 169.27 -11.7772 GPRESSAVG: 672350 -92.4282 14.6433 39.731 31.9234 7.97171 176.19 53.9879 165.042 -3.64296 ENERGY: 672350 2940.9814 12445.7273 6521.2132 256.1683 -120666.4756 1275.4599 0.0000 0.0000 31877.7345 -65349.1910 310.4206 -65126.6822 -65133.6535 309.4357 27.6652 59.1519 457772.7805 -29.6412 -29.3665 PRESSURE: 672400 132.218 -75.483 80.9777 -75.483 255.092 80.8905 80.9777 80.8905 -166.542 GPRESSURE: 672400 99.3178 -172.076 176.292 -41.6488 333.615 187.319 -36.2834 -105.507 -101.293 PRESSAVG: 672400 -7.30355 12.1357 28.4581 12.1357 55.9844 131.944 28.4581 131.944 63.3485 GPRESSAVG: 672400 -10.6475 12.5522 41.0594 12.9915 67.0215 132.481 18.4507 137.182 58.1729 ENERGY: 672400 2942.2562 12369.3363 6537.0563 263.1673 -120606.9177 1410.6523 0.0000 0.0000 31723.2288 -65361.2205 308.9161 -65139.7366 -65141.7900 309.7376 73.5896 110.5468 459135.2423 37.3431 38.1823 PRESSURE: 672450 -137.069 322.062 192.532 322.062 337.563 83.3485 192.532 83.3485 -312.757 GPRESSURE: 672450 -93.4362 273.378 188.352 406.827 382.514 59.5929 177.517 -2.76797 -322.139 PRESSAVG: 672450 -58.9541 -5.53933 110.914 -5.53933 -39.7133 -5.38612 110.914 -5.38612 -67.5896 GPRESSAVG: 672450 -52.1638 -3.24332 95.2219 9.11411 -42.9146 -18.9939 125.233 -5.09235 -73.4992 ENERGY: 672450 2767.0587 12578.2312 6597.6828 266.5371 -120273.1614 1064.1599 0.0000 0.0000 31716.9683 -65282.5234 308.8551 -65061.7670 -65060.4363 309.8486 -37.4208 -11.0205 459373.2909 -55.4190 -56.1925 PRESSURE: 672500 76.4313 -103.709 -122.575 -103.709 -167.994 195.438 -122.575 195.438 -533.779 GPRESSURE: 672500 47.5721 -112.927 -144.022 -19.9977 -244.495 252.332 -139.588 274.521 -367.42 PRESSAVG: 672500 4.94816 -3.54378 -79.3837 -3.54378 -47.3827 145.659 -79.3837 145.659 -20.9894 GPRESSAVG: 672500 -1.82227 -4.5124 -70.6379 -13.2232 -48.3859 150.098 -92.6106 147.635 -11.097 TIMING: 672500 CPU: 4819.97, 0.0282143/step Wall: 4819.97, 0.0282143/step, 0.623067 hours remaining, 81585 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: 672500 2876.0917 12608.8622 6537.2757 258.3413 -120796.4389 1324.5468 0.0000 0.0000 31937.1444 -65254.1769 310.9991 -65031.8336 -65035.6756 310.1503 -208.4471 -188.1143 458577.0451 -21.1413 -20.4351 PRESSURE: 672550 471.161 -16.4024 -70.941 -16.4024 149.495 78.8166 -70.941 78.8166 536.991 GPRESSURE: 672550 532.15 -70.1716 115.628 3.96429 204.782 -41.9698 -101.6 98.593 443.029 PRESSAVG: 672550 78.1045 -3.36639 32.7135 -3.36639 35.9531 29.3664 32.7135 29.3664 -10.6024 GPRESSAVG: 672550 84.5207 5.79426 39.4174 -6.88216 44.0654 29.1279 25.7007 16.4182 -21.7707 ENERGY: 672550 2898.8928 12426.8471 6568.0084 255.5126 -120716.1587 1406.6110 0.0000 0.0000 31859.4847 -65300.8022 310.2429 -65078.2890 -65081.6302 311.2731 385.8824 393.3204 458568.7184 34.4851 35.6051 PRESSURE: 672600 -248.856 -38.7261 -252.108 -38.7261 -8.20784 131.601 -252.108 131.601 -94.7637 GPRESSURE: 672600 -330.528 -123.765 -259.695 -9.15718 13.3251 146.727 -224.061 153.639 46.863 PRESSAVG: 672600 -45.0776 -16.7463 122.208 -16.7463 -140.168 29.0166 122.208 29.0166 -42.9751 GPRESSAVG: 672600 -46.2604 -13.1362 113.705 -20.525 -142.182 38.3248 134.789 38.6352 -38.235 ENERGY: 672600 2890.0183 12488.1630 6564.1255 254.5445 -120687.5666 1405.5629 0.0000 0.0000 31799.2320 -65285.9204 309.6562 -65059.4756 -65077.7356 310.4252 -117.2759 -90.1132 458969.4422 -76.0737 -75.5591 PRESSURE: 672650 -166.119 -16.21 -5.3989 -16.21 209.073 133.371 -5.3989 133.371 -137.645 GPRESSURE: 672650 -98.7353 39.4347 -51.5467 15.6644 184.546 187.908 -78.3924 165.337 -109.668 PRESSAVG: 672650 24.6006 86.9966 -75.4048 86.9966 -35.8073 153.557 -75.4048 153.557 31.6309 GPRESSAVG: 672650 23.5684 68.9429 -74.4222 92.0553 -42.9011 141.041 -74.3148 150.512 31.2008 ENERGY: 672650 2876.7535 12523.4597 6529.8780 258.7513 -120750.7409 1440.1461 0.0000 0.0000 31650.0365 -65471.7158 308.2033 -65245.1237 -65263.1343 310.5010 -31.5637 -7.9525 458584.4429 6.8080 3.9560 PRESSURE: 672700 -419.461 -31.4788 282.584 -31.4788 -39.5653 -112.772 282.584 -112.772 -33.2781 GPRESSURE: 672700 -431.625 20.7189 318.379 14.0227 25.8468 -87.0694 402.993 -110.464 -42.0625 PRESSAVG: 672700 13.7727 -100.849 45.7533 -100.849 33.8035 9.80738 45.7533 9.80738 7.81588 GPRESSAVG: 672700 3.2259 -85.489 63.0133 -98.1685 42.0252 23.8365 52.4982 6.58902 8.81889 ENERGY: 672700 2828.7690 12502.1039 6663.5284 283.1203 -120670.1392 1294.6543 0.0000 0.0000 31640.1962 -65457.7669 308.1075 -65236.8296 -65234.3652 309.8969 -164.1014 -149.2803 458636.3255 18.4640 18.0233 PRESSURE: 672750 -80.9618 328.97 -54.3165 328.97 370.851 87.3771 -54.3165 87.3771 464.74 GPRESSURE: 672750 53.3449 217.852 -4.26816 288.526 308.145 57.2366 145.031 49.4933 497.536 PRESSAVG: 672750 -61.5651 126.845 83.9739 126.845 111.11 -64.0806 83.9739 -64.0806 44.1683 GPRESSAVG: 672750 -54.2936 114.823 70.2607 118.356 107.375 -65.154 90.3094 -64.4154 45.6269 ENERGY: 672750 2875.2704 12386.3227 6560.1148 272.9221 -121137.9733 1608.0406 0.0000 0.0000 31953.2839 -65482.0188 311.1563 -65260.3640 -65259.2427 309.6818 251.5429 286.3418 458448.4974 31.2377 32.9027 PRESSURE: 672800 -246.62 -243.169 17.5675 -243.169 -17.4656 137.801 17.5675 137.801 256.194 GPRESSURE: 672800 -217.158 -157.54 -128.16 -250.903 75.0504 230.071 52.8215 79.4339 232.48 PRESSAVG: 672800 -6.9607 26.4087 -62.3828 26.4087 -24.1913 -97.5625 -62.3828 -97.5625 100.05 GPRESSAVG: 672800 -11.8306 47.3595 -58.8656 20.9169 -19.9309 -107.78 -74.7525 -99.4029 98.5595 ENERGY: 672800 2917.8711 12240.3154 6596.9324 272.7451 -120776.1142 1421.9994 0.0000 0.0000 31908.5952 -65417.6556 310.7211 -65196.3518 -65193.6478 309.6197 -2.6307 30.1239 459131.6316 22.9659 22.2660 PRESSURE: 672850 330.44 -369.393 -2.39022 -369.393 228.146 -43.7998 -2.39022 -43.7998 -265.597 GPRESSURE: 672850 363.675 -229.129 -56.9233 -349.608 96.7639 108.383 -61.6099 -0.0643445 -132.994 PRESSAVG: 672850 15.5943 -26.4864 43.3868 -26.4864 -72.6498 -36.3861 43.3868 -36.3861 49.376 GPRESSAVG: 672850 17.7986 -35.1138 40.3341 -22.5998 -78.7453 -24.1684 46.7153 -40.5116 50.199 ENERGY: 672850 2862.8658 12391.2726 6555.7992 288.3280 -120883.0044 1513.5091 0.0000 0.0000 31711.1633 -65560.0665 308.7986 -65336.5468 -65343.2163 309.8892 97.6629 109.1483 459071.0142 -2.5598 -3.5826 PRESSURE: 672900 -31.8379 229.331 40.9318 229.331 121.262 -56.5925 40.9318 -56.5925 -310.142 GPRESSURE: 672900 -63.3571 269.676 31.0731 97.4873 158.354 -28.028 156.458 -36.4806 -231.243 PRESSAVG: 672900 33.6513 30.7777 -30.7526 30.7777 40.5513 -75.4813 -30.7526 -75.4813 -62.9966 GPRESSAVG: 672900 38.3377 34.8727 -40.2648 36.574 41.0849 -74.4865 -18.2819 -68.9144 -59.6174 ENERGY: 672900 2889.3690 12464.1554 6580.7263 249.5317 -120878.4586 1444.2737 0.0000 0.0000 31718.8220 -65531.5804 308.8731 -65309.7076 -65310.4825 309.4440 -73.5726 -45.4153 458905.3969 3.7353 6.6017 PRESSURE: 672950 252.058 -178.773 53.9013 -178.773 -138.857 98.4106 53.9013 98.4106 155.661 GPRESSURE: 672950 198.435 -257.644 63.2205 -36.8236 -4.65735 53.4335 20.1139 136.208 190.438 PRESSAVG: 672950 65.3201 118.799 49.5092 118.799 40.3911 5.47446 49.5092 5.47446 128.334 GPRESSAVG: 672950 65.6047 104.949 51.6965 121.053 45.001 -3.99424 51.762 8.80497 122.928 ENERGY: 672950 2914.5037 12399.0664 6529.8061 252.6671 -121086.2454 1540.8195 0.0000 0.0000 31860.9746 -65588.4081 310.2574 -65365.3844 -65368.3431 309.4693 89.6206 128.0720 458562.5663 78.0150 77.8445 WRITING COORDINATES TO DCD FILE AT STEP 673000 WRITING COORDINATES TO RESTART FILE AT STEP 673000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 673000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 673000 -299.61 58.7432 -2.14144 58.7432 386.187 -186.065 -2.14144 -186.065 390.856 GPRESSURE: 673000 -222.625 73.5135 26.4326 -88.8748 366.342 -280.388 8.35714 -90.6744 384.6 PRESSAVG: 673000 43.3942 55.908 -7.72956 55.908 -46.0033 64.8642 -7.72956 64.8642 39.7102 GPRESSAVG: 673000 43.8618 65.0476 -6.35778 46.0014 -45.6749 63.6161 -18.6937 58.9711 40.0127 TIMING: 673000 CPU: 4834.06, 0.0281831/step Wall: 4834.06, 0.0281831/step, 0.618462 hours remaining, 81678 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: 673000 2869.3653 12391.1333 6557.1834 276.1599 -120873.1365 1461.3980 0.0000 0.0000 31734.0284 -65583.8681 309.0212 -65363.5237 -65358.0459 309.5840 159.1442 176.1055 458871.2621 12.3670 12.7332 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 673000 PRESSURE: 673050 -132.744 128.352 8.26145 128.352 160.14 -0.166652 8.26145 -0.166652 183.802 GPRESSURE: 673050 -139.34 290.526 7.95676 42.9031 59.3158 -24.1998 -123.632 -56.2116 341.863 PRESSAVG: 673050 7.11803 39.7633 20.3981 39.7633 0.935579 -54.2635 20.3981 -54.2635 -14.0484 GPRESSAVG: 673050 3.68931 36.2237 26.0275 47.4227 -0.0475314 -45.2255 17.3285 -49.1884 -13.6542 ENERGY: 673050 2930.8146 12471.8732 6570.3542 269.7374 -121094.1989 1399.5427 0.0000 0.0000 31942.6524 -65509.2245 311.0528 -65291.1538 -65274.4506 309.8198 70.3995 87.2795 457958.6348 -1.9983 -3.3375 PRESSURE: 673100 -88.5799 -100.77 -200.754 -100.77 -234.185 56.1611 -200.754 56.1611 11.3938 GPRESSURE: 673100 -64.484 -33.439 -26.1008 -59.9943 -177.63 -1.976 -171.72 29.6596 -4.17965 PRESSAVG: 673100 34.3069 55.6123 57.275 55.6123 122.86 139.679 57.275 139.679 31.8813 GPRESSAVG: 673100 28.3486 72.5276 58.3023 54.0927 115.734 130.582 63.3713 148.409 39.5888 ENERGY: 673100 2892.2971 12465.3377 6567.1397 274.1389 -121119.1177 1493.6082 0.0000 0.0000 31823.2007 -65603.3955 309.8896 -65379.2956 -65382.8967 310.5791 -103.7902 -82.0978 457137.3540 63.0161 61.2237 PRESSURE: 673150 391.938 -45.6215 283.92 -45.6215 337.25 -105.46 283.92 -105.46 -128.008 GPRESSURE: 673150 426.978 -7.97965 193.976 -72.4906 381.105 -5.56344 237.167 -84.4985 -125.747 PRESSAVG: 673150 76.1355 94.3355 89.1925 94.3355 -17.6432 13.5041 89.1925 13.5041 -30.2883 GPRESSAVG: 673150 81.8091 86.8214 77.7893 93.4316 -16.5477 19.0375 85.2544 -4.37835 -39.9019 ENERGY: 673150 2803.9335 12610.6934 6594.1566 277.6715 -121168.5485 1583.1022 0.0000 0.0000 31642.3586 -65656.6327 308.1286 -65431.7438 -65438.8818 309.2313 200.3937 227.4454 456643.5972 9.4013 8.4532 PRESSURE: 673200 -268.202 315.107 -26.2075 315.107 -122.788 366.823 -26.2075 366.823 -39.6709 GPRESSURE: 673200 -156.205 143.883 37.6823 447.338 -225.184 214.946 97.8735 375.309 52.5878 PRESSAVG: 673200 39.3159 18.5715 68.0353 18.5715 13.2727 -15.6254 68.0353 -15.6254 -32.7841 GPRESSAVG: 673200 39.4397 18.6656 78.093 21.3644 15.7549 -23.9194 64.6768 0.314691 -36.7831 ENERGY: 673200 2939.5932 12500.6394 6592.7834 258.7778 -120873.0685 1197.2776 0.0000 0.0000 31689.4435 -65694.5536 308.5871 -65470.5615 -65475.9965 309.1375 -143.5538 -109.6007 457866.3434 6.6015 6.1371 PRESSURE: 673250 -163.49 -101.999 275.885 -101.999 -70.138 -238.055 275.885 -238.055 561.826 GPRESSURE: 673250 -133.587 -142.8 205.266 9.71527 86.7197 -231.682 310.66 -238.169 463.602 PRESSAVG: 673250 -65.1929 5.79026 116.271 5.79026 -65.0295 37.6753 116.271 37.6753 94.5677 GPRESSAVG: 673250 -61.0509 10.1897 124.74 -0.621704 -67.0928 37.8309 112.625 30.354 90.6375 ENERGY: 673250 2851.7116 12435.0605 6546.8055 264.5855 -121002.5618 1228.9283 0.0000 0.0000 31990.5485 -65684.9219 311.5192 -65463.7759 -65457.4250 309.9903 109.3994 138.9115 457028.8396 -11.8849 -12.5021 PRESSURE: 673300 447.667 204.413 -444.868 204.413 51.7957 -76.3047 -444.868 -76.3047 -219.003 GPRESSURE: 673300 497.069 158.705 -491.94 312.978 98.5528 -106.904 -325.515 -97.2924 -271.088 PRESSAVG: 673300 15.9157 -20.7537 32.3401 -20.7537 35.6107 -146.436 32.3401 -146.436 -37.0239 GPRESSAVG: 673300 11.3479 -16.8566 16.5472 -19.3754 33.5039 -141.164 42.5081 -147.364 -38.2222 ENERGY: 673300 2895.5881 12603.9391 6556.6452 278.5886 -121288.2116 1285.9431 0.0000 0.0000 31990.8773 -65676.6300 311.5224 -65453.1584 -65456.0516 310.4352 93.4864 108.1780 455804.3995 4.8342 2.2099 PRESSURE: 673350 193.489 5.39682 14.5547 5.39682 252.622 208.229 14.5547 208.229 -235.68 GPRESSURE: 673350 197.961 -35.3216 83.731 -13.9954 269.594 82.8593 145.639 114.669 -174.429 PRESSAVG: 673350 51.3265 -28.6659 19.1573 -28.6659 -3.23805 -29.5587 19.1573 -29.5587 10.7741 GPRESSAVG: 673350 53.94 -29.4674 35.0847 -32.2352 -8.55638 -44.8281 22.8814 -14.958 9.64936 ENERGY: 673350 2905.2780 12431.6568 6601.6831 248.1982 -121056.6640 1480.0634 0.0000 0.0000 31721.9083 -65667.8762 308.9032 -65443.3822 -65447.8526 310.0108 70.1437 97.7087 457223.4322 19.6209 18.3443 PRESSURE: 673400 10.3226 90.7845 89.1152 90.7845 -79.83 21.2767 89.1152 21.2767 462.494 GPRESSURE: 673400 123.526 68.4361 -79.1951 90.281 45.4618 -117.413 150.551 44.7458 359.772 PRESSAVG: 673400 -30.3375 126.583 61.0768 126.583 58.4862 -32.9207 61.0768 -32.9207 36.5076 GPRESSAVG: 673400 -26.3908 130.114 54.2142 135.05 57.3292 -35.2522 44.3727 -35.3968 32.6551 ENERGY: 673400 2910.6982 12495.9354 6575.6926 243.2395 -121221.7530 1326.3043 0.0000 0.0000 31978.5928 -65691.2903 311.4028 -65466.9956 -65473.0133 310.3610 130.9954 176.2534 457369.2445 21.5521 21.1978 PRESSURE: 673450 -235.652 123.741 48.121 123.741 260.895 64.8116 48.121 64.8116 -240.081 GPRESSURE: 673450 -208.915 276.217 261.171 124.051 138.353 53.6959 185.332 48.0384 -138.33 PRESSAVG: 673450 18.0694 99.0731 -17.4452 99.0731 -104.45 -82.8994 -17.4452 -82.8994 13.7226 GPRESSAVG: 673450 12.8583 101.964 -25.1412 86.8216 -110.929 -66.6067 -3.37869 -94.8901 20.8029 ENERGY: 673450 2925.8712 12493.6210 6562.9356 260.0150 -120925.0603 1324.3810 0.0000 0.0000 31595.5710 -65762.6655 307.6729 -65540.2257 -65538.3443 309.6884 -71.6125 -69.6308 457683.8353 -24.2195 -25.7560 PRESSURE: 673500 -207.391 279.815 200.245 279.815 -193.175 121.473 200.245 121.473 69.0178 GPRESSURE: 673500 -77.1578 148.747 252.38 189.633 -186.604 43.2733 122.126 44.52 24.7898 PRESSAVG: 673500 -19.2822 72.1315 11.2226 72.1315 -71.4541 23.9574 11.2226 23.9574 -36.5254 GPRESSAVG: 673500 -17.1708 62.7509 18.3354 74.3952 -65.4783 10.5722 8.8266 26.481 -44.2937 TIMING: 673500 CPU: 4848.08, 0.0280454/step Wall: 4848.08, 0.0280454/step, 0.611545 hours remaining, 81556 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: 673500 2896.8768 12479.5641 6584.1071 266.9258 -120945.9804 1189.5433 0.0000 0.0000 31714.5476 -65814.4158 308.8315 -65592.5972 -65588.9655 308.6292 -110.5160 -79.6572 458129.1012 -42.4206 -42.3143 PRESSURE: 673550 486.352 -37.2704 9.85984 -37.2704 -82.5806 -167.154 9.85984 -167.154 366.179 GPRESSURE: 673550 430.606 38.6004 190.587 92.4034 -91.1318 -144.05 1.37319 -57.0592 437.267 PRESSAVG: 673550 26.0534 3.12461 190.677 3.12461 -74.2385 -38.5006 190.677 -38.5006 10.0321 GPRESSAVG: 673550 28.4393 14.4698 197.59 3.78904 -74.0707 -40.1403 167.244 -36.4041 11.2529 ENERGY: 673550 2882.3513 12457.1599 6660.1630 290.6793 -121333.5672 1378.9634 0.0000 0.0000 31785.5158 -65878.7345 309.5226 -65657.5221 -65654.5944 308.7219 256.6501 258.9139 456830.1968 -12.7176 -11.4595 PRESSURE: 673600 -19.9465 -146.35 -257.401 -146.35 -22.0111 -20.6217 -257.401 -20.6217 77.9567 GPRESSURE: 673600 97.49 -9.56499 -384.884 -213.128 -53.0384 -67.9687 -111.939 27.9971 105.624 PRESSAVG: 673600 -51.9631 78.2918 -72.4661 78.2918 -55.1389 23.4684 -72.4661 23.4684 -54.1355 GPRESSAVG: 673600 -55.4882 85.3877 -80.7551 84.5136 -65.3982 21.4505 -56.0602 18.768 -44.1657 ENERGY: 673600 2903.2148 12484.7078 6612.2055 255.4592 -121097.7821 1244.9559 0.0000 0.0000 31707.0665 -65890.1725 308.7587 -65669.3557 -65668.2751 309.4859 11.9997 50.0251 456365.4446 -53.7458 -55.0174 PRESSURE: 673650 454.414 -206.069 -20.8019 -206.069 5.68739 -193.329 -20.8019 -193.329 -196.752 GPRESSURE: 673650 367.543 -110.85 37.642 -258.296 196.007 -260.955 -108.109 -220.352 -215.769 PRESSAVG: 673650 -9.68309 -50.1075 104.488 -50.1075 2.74121 69.14 104.488 69.14 -20.7766 GPRESSAVG: 673650 -12.4619 -49.8611 104.494 -51.0296 15.8963 74.9157 94.6203 77.0532 -30.3659 ENERGY: 673650 2919.6818 12366.7724 6590.8603 276.8444 -121271.9414 1439.0666 0.0000 0.0000 31900.8894 -65777.8264 310.6461 -65555.1158 -65560.4469 310.1251 87.7829 115.9269 456552.5489 -9.2395 -8.9771 PRESSURE: 673700 116.112 178.676 21.6995 178.676 517.037 -278.262 21.6995 -278.262 -266.422 GPRESSURE: 673700 13.6921 182.109 -0.010992 149.618 576.775 -370.565 69.9997 -329.319 -109.961 PRESSAVG: 673700 -101.482 49.416 33.5034 49.416 53.7165 -51.8474 33.5034 -51.8474 71.7302 GPRESSAVG: 673700 -99.7037 42.9769 32.5728 55.0272 51.2393 -60.4434 33.8395 -53.8694 74.9624 ENERGY: 673700 2931.0560 12432.8895 6612.7112 262.2124 -121311.3133 1459.3978 0.0000 0.0000 31854.7893 -65758.2572 310.1972 -65538.4980 -65530.5640 309.8200 122.2421 160.1687 456960.4958 7.9883 8.8327 PRESSURE: 673750 1.61489 -97.3804 84.4784 -97.3804 -269.402 -190.399 84.4784 -190.399 55.5657 GPRESSURE: 673750 15.8925 -28.6373 -14.3673 -209.147 -193.527 -30.2099 145.497 -115.093 59.8198 PRESSAVG: 673750 39.9959 125.435 55.7394 125.435 4.56065 -50.0285 55.7394 -50.0285 -1.00441 GPRESSAVG: 673750 42.8882 125.779 58.4773 115.78 10.1354 -43.2678 56.7837 -52.0515 -9.1617 ENERGY: 673750 2825.5569 12556.7708 6620.5344 275.6583 -121083.0328 1226.3527 0.0000 0.0000 31782.1783 -65795.9815 309.4901 -65573.6645 -65573.6674 310.0580 -70.7404 -39.2717 457826.5455 14.5174 14.6206 PRESSURE: 673800 -281.086 -38.249 249.814 -38.249 238.52 -46.7182 249.814 -46.7182 89.1077 GPRESSURE: 673800 -129.503 -207.949 340.016 192.643 121.295 -2.61994 160.434 -160.445 163.189 PRESSAVG: 673800 -35.5686 20.8204 79.678 20.8204 19.027 48.3322 79.678 48.3322 51.0544 GPRESSAVG: 673800 -33.5239 18.0279 81.657 28.6001 20.6654 54.1383 73.5145 40.0587 53.5049 ENERGY: 673800 2931.2502 12485.7442 6596.1685 259.7448 -121154.3053 1345.4490 0.0000 0.0000 31797.5702 -65738.3785 309.6400 -65511.8276 -65527.7020 309.5845 15.5141 51.6607 458185.4082 11.5043 13.5488 PRESSURE: 673850 -189.544 194.447 129.441 194.447 -295.352 -123.679 129.441 -123.679 -91.5955 GPRESSURE: 673850 -142.314 78.7556 103.231 176.144 -190.554 -71.2488 58.9335 -132.71 -191.253 PRESSAVG: 673850 -100.228 23.1004 20.2805 23.1004 -23.1586 -70.8657 20.2805 -70.8657 -44.7016 GPRESSAVG: 673850 -103.142 23.4861 19.6924 31.7925 -23.1545 -72.145 14.6864 -77.7539 -39.2427 ENERGY: 673850 2917.3678 12521.4266 6558.2747 283.8774 -121082.2059 1169.0008 0.0000 0.0000 31924.7189 -65707.5396 310.8781 -65483.3341 -65488.5393 310.7803 -192.1636 -174.7072 458277.3246 -56.0294 -55.1798 PRESSURE: 673900 -122.326 133.464 79.3609 133.464 -379.54 100.377 79.3609 100.377 -41.4807 GPRESSURE: 673900 -91.733 104.662 92.9173 118.733 -269.144 124.819 213.733 118.721 -181.704 PRESSAVG: 673900 -73.0447 141.876 -60.2188 141.876 -8.3936 29.3427 -60.2188 29.3427 -17.0209 GPRESSAVG: 673900 -68.2041 148.827 -68.5069 132.614 4.68509 24.8486 -61.8223 35.6031 -28.747 ENERGY: 673900 2882.9736 12388.1034 6609.8240 284.2903 -121067.7865 1336.7702 0.0000 0.0000 31792.0543 -65773.7707 309.5863 -65551.7069 -65550.0675 310.8595 -181.1158 -180.8602 458359.2436 -32.8197 -30.7553 PRESSURE: 673950 516.491 230.318 259.068 230.318 -530.723 -229.174 259.068 -229.174 -195.204 GPRESSURE: 673950 466.668 176.471 357.071 85.1359 -363.061 -396.679 209.612 -251.751 -217.442 PRESSAVG: 673950 84.4675 39.2564 38.4437 39.2564 3.84633 -112.251 38.4437 -112.251 -26.5781 GPRESSAVG: 673950 84.1245 54.2855 44.8245 30.0245 6.5118 -110.299 42.9511 -109.631 -20.9934 ENERGY: 673950 2936.9882 12376.2803 6615.9476 274.1493 -121143.4666 1451.9963 0.0000 0.0000 31716.8268 -65771.2781 308.8537 -65553.5509 -65539.7278 309.7429 -69.8122 -37.9450 457956.4857 20.5786 23.2143 WRITING COORDINATES TO DCD FILE AT STEP 674000 WRITING COORDINATES TO RESTART FILE AT STEP 674000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 674000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 674000 209.764 -171.837 -102.026 -171.837 -97.9702 123.797 -102.026 123.797 285.128 GPRESSURE: 674000 183.394 -113.382 -106.824 -172.467 -61.7267 206.999 -117.809 62.2905 350.828 PRESSAVG: 674000 -7.06714 104.608 67.1805 104.608 -9.41387 90.2078 67.1805 90.2078 17.7324 GPRESSAVG: 674000 -17.1831 99.4806 63.5678 102.373 -7.73026 94.6357 59.1696 94.4583 27.9032 TIMING: 674000 CPU: 4862.27, 0.0283825/step Wall: 4862.27, 0.0283825/step, 0.614954 hours remaining, 81678 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: 674000 2853.5296 12300.7460 6589.4945 247.3391 -120895.6567 1315.0083 0.0000 0.0000 31748.3173 -65841.2219 309.1604 -65624.5481 -65607.9036 308.6285 132.3075 157.4984 457430.0919 0.4171 0.9966 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 674000 PRESSURE: 674050 74.8179 -29.7409 -80.3434 -29.7409 151.514 -135.327 -80.3434 -135.327 228.908 GPRESSURE: 674050 191.356 102.719 -130.39 -207.467 154.212 -218.374 28.2994 -189.633 171.645 PRESSAVG: 674050 -18.8911 98.7982 36.8833 98.7982 10.9724 -137.165 36.8833 -137.165 -54.0034 GPRESSAVG: 674050 -14.8077 104.762 35.2734 103.54 12.5388 -132.035 35.7675 -135.605 -60.3696 ENERGY: 674050 2867.0116 12469.8814 6618.0394 265.8995 -121079.5063 1482.3124 0.0000 0.0000 31641.0201 -65735.3420 308.1155 -65511.9084 -65520.7261 308.6063 151.7465 172.4043 457114.2940 -20.6407 -20.8795 PRESSURE: 674100 -380.09 9.54172 -0.968917 9.54172 41.0565 -75.8179 -0.968917 -75.8179 377.646 GPRESSURE: 674100 -266.352 159.038 20.7943 34.984 40.411 -119.276 48.5355 107.43 346.33 PRESSAVG: 674100 33.1404 -140.745 42.449 -140.745 4.92306 70.9015 42.449 70.9015 48.3326 GPRESSAVG: 674100 44.9113 -137.344 46.3903 -135.12 -2.31952 65.4 39.736 73.0699 47.7561 ENERGY: 674100 2908.6069 12412.2923 6614.3745 279.2496 -120920.7031 1409.4919 0.0000 0.0000 31614.1021 -65682.5857 307.8534 -65461.9555 -65457.9146 309.5835 12.8707 40.1296 457361.2292 28.7987 30.1160 PRESSURE: 674150 160.926 32.6136 -143.261 32.6136 215.1 -241.344 -143.261 -241.344 -1.86922 GPRESSURE: 674150 108.715 -78.0506 -86.1466 3.39012 277.508 -148.818 -133.134 -308.004 70.7396 PRESSAVG: 674150 125.225 79.4047 51.1021 79.4047 91.1883 25.9053 51.1021 25.9053 40.9234 GPRESSAVG: 674150 120.118 78.1702 61.9916 71.5314 93.9574 26.6781 59.1111 25.6782 47.1106 ENERGY: 674150 2904.0214 12400.3023 6531.7068 265.6053 -121029.6405 1394.4698 0.0000 0.0000 31950.4472 -65583.0876 311.1287 -65365.0343 -65351.7021 309.8148 124.7189 152.3207 457425.8436 85.7789 87.0621 PRESSURE: 674200 122.724 381.798 -279.846 381.798 -146.284 -189.01 -279.846 -189.01 -211.534 GPRESSURE: 674200 113.55 314.685 -276.113 539.095 -133.353 -87.8674 -184.896 -52.8854 -136.957 PRESSAVG: 674200 -62.5952 98.8708 -58.8579 98.8708 -129.168 4.03938 -58.8579 4.03938 -31.659 GPRESSAVG: 674200 -59.5822 92.6415 -71.6635 102.241 -126.286 8.16456 -56.0626 4.09541 -37.2823 ENERGY: 674200 2839.5511 12482.5448 6616.2218 281.0669 -120890.3664 1219.1756 0.0000 0.0000 31798.8701 -65652.9362 309.6526 -65430.1066 -65433.3780 309.6561 -78.3646 -52.2535 458200.6594 -74.4739 -74.3834 PRESSURE: 674250 -236.001 36.3942 193.209 36.3942 273.445 -103.262 193.209 -103.262 534.947 GPRESSURE: 674250 -351.168 199.833 31.8146 2.81998 350.762 -18.626 171.694 -134.692 633.962 PRESSAVG: 674250 122.481 67.6659 -17.5991 67.6659 29.3789 -59.6911 -17.5991 -59.6911 -70.5792 GPRESSAVG: 674250 126.31 74.7847 -22.5459 77.1646 25.7561 -63.4206 -15.9988 -64.4428 -69.8814 ENERGY: 674250 2897.7890 12461.1518 6550.1843 283.8093 -120822.1454 1321.3591 0.0000 0.0000 31616.9953 -65690.8565 307.8816 -65468.8745 -65471.7335 309.6378 190.7973 211.1853 457677.9936 27.0935 27.3947 PRESSURE: 674300 -80.5954 57.9173 238.397 57.9173 -417.291 -294.203 238.397 -294.203 -384.688 GPRESSURE: 674300 -51.2165 24.4879 238.482 -79.9491 -463.522 -282.175 331.333 -201.112 -254.89 PRESSAVG: 674300 138.392 -92.8786 7.11183 -92.8786 -8.38188 -106.065 7.11183 -106.065 -6.41389 GPRESSAVG: 674300 125.69 -105.573 6.13718 -96.2553 -3.74019 -105.38 7.95881 -106.014 1.71363 ENERGY: 674300 2954.7412 12467.7887 6588.3865 255.8751 -120909.9915 1279.0580 0.0000 0.0000 31728.2505 -65635.8916 308.9650 -65411.5394 -65420.8917 309.4510 -294.1913 -256.5430 458927.0796 41.1987 41.2211 PRESSURE: 674350 -692.842 -147.586 141.831 -147.586 -457.624 -93.878 141.831 -93.878 -63.6909 GPRESSURE: 674350 -583.711 24.4169 198.761 -96.5141 -429.804 -134.944 24.3045 -350.792 -117.091 PRESSAVG: 674350 -57.3027 107.109 -19.719 107.109 -19.0127 -105.562 -19.719 -105.562 18.0829 GPRESSAVG: 674350 -40.4449 103.955 -21.9366 112.764 -28.8086 -95.6017 -27.7505 -97.9997 15.8515 ENERGY: 674350 2953.4890 12465.9287 6583.8134 252.8844 -121067.6404 1353.5365 0.0000 0.0000 31657.1991 -65800.7894 308.2731 -65576.8792 -65584.9603 309.2071 -404.7189 -376.8686 459039.5790 -19.4108 -17.8007 LDB: TIME 4879.83 LOAD: AVG 2.57029 MAX 2.7022 PROXIES: TOTAL 426 MAXPE 7 MAXPATCH 8 None 0.655406 LDB: TIME 4879.83 LOAD: AVG 2.57029 MAX 2.62101 PROXIES: TOTAL 446 MAXPE 9 MAXPATCH 9 Refine 0.655406 PRESSURE: 674400 693.657 127.555 57.3775 127.555 -98.415 211.71 57.3775 211.71 225.903 GPRESSURE: 674400 564.839 216.307 157.508 185.296 -38.3619 181.231 111.334 126.395 328.599 PRESSAVG: 674400 -85.3974 102.793 -88.8691 102.793 12.5259 -38.7708 -88.8691 -38.7708 -22.9062 GPRESSAVG: 674400 -90.2909 101.487 -86.7866 107.661 19.5827 -47.9394 -89.0153 -36.1022 -24.9944 ENERGY: 674400 3005.3676 12361.5733 6549.6003 245.9196 -121091.4745 1519.0732 0.0000 0.0000 31703.8250 -65706.1154 308.7271 -65483.2630 -65491.2596 308.7199 273.7149 285.0252 458473.3391 -31.9259 -31.9009 PRESSURE: 674450 -415.968 84.8468 -183.697 84.8468 -76.702 68.5621 -183.697 68.5621 -102.442 GPRESSURE: 674450 -356.668 89.7532 -116.619 -10.9713 -125.157 -47.1231 -222.871 68.6441 -78.4346 PRESSAVG: 674450 3.60179 71.6883 49.3149 71.6883 0.0518849 -71.5292 49.3149 -71.5292 44.3112 GPRESSAVG: 674450 0.0927193 68.8894 48.1713 65.2363 -0.822113 -63.481 61.1285 -65.097 50.5788 ENERGY: 674450 2907.0056 12444.1973 6519.9204 241.6353 -121114.3024 1390.9309 0.0000 0.0000 31813.3750 -65797.2381 309.7939 -65572.8071 -65583.3816 310.0775 -198.3708 -186.7531 458655.7164 15.9883 16.6165 PRESSURE: 674500 -104.628 93.685 241.679 93.685 -78.5645 70.7651 241.679 70.7651 -169.192 GPRESSURE: 674500 -44.2255 127.676 259.279 41.6623 -64.4024 -42.5839 233.369 84.319 -187.794 PRESSAVG: 674500 -0.472226 54.6332 -122.761 54.6332 74.0548 20.2684 -122.761 20.2684 -14.9886 GPRESSAVG: 674500 7.35556 55.7155 -114.196 50.8143 76.0491 31.6959 -129.078 8.87984 -18.9048 TIMING: 674500 CPU: 4876.48, 0.0284172/step Wall: 4876.48, 0.0284172/step, 0.611759 hours remaining, 81573 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: 674500 2892.8078 12430.5750 6573.1668 276.0588 -121002.2156 1331.6230 0.0000 0.0000 31670.6500 -65827.3342 308.4040 -65607.2807 -65603.3055 309.0563 -117.4614 -98.8074 458447.9729 19.5313 21.5000 PRESSURE: 674550 -137.992 133.66 -153.41 133.66 -2.46202 -118.387 -153.41 -118.387 73.2497 GPRESSURE: 674550 -83.0232 132.412 -186.415 155.134 37.2798 0.878634 -160.808 -93.13 103.703 PRESSAVG: 674550 51.7585 115.206 -67.1752 115.206 -53.0697 71.7476 -67.1752 71.7476 133.501 GPRESSAVG: 674550 52.7359 104.051 -68.5422 126.524 -54.7709 67.5026 -70.5268 77.3541 131.483 ENERGY: 674550 2900.1448 12493.6031 6496.4699 240.8882 -121138.6497 1534.0995 0.0000 0.0000 31635.1797 -65838.2645 308.0586 -65617.3416 -65617.5795 309.1033 -22.4015 19.3197 459934.8138 44.0632 43.1494 PRESSURE: 674600 108.276 59.0653 -332.964 59.0653 148.658 -178.404 -332.964 -178.404 -0.600087 GPRESSURE: 674600 109.572 164.592 -211.361 111.782 112.423 -67.4465 -322.188 -123.754 73.5779 PRESSAVG: 674600 32.0997 138.096 20.0066 138.096 -86.4962 -49.5663 20.0066 -49.5663 -59.6663 GPRESSAVG: 674600 18.9351 142.286 24.8765 144.189 -78.0114 -38.4403 22.8214 -47.0267 -58.9364 ENERGY: 674600 2889.9035 12468.8086 6571.5577 257.7773 -121262.4493 1606.4849 0.0000 0.0000 31652.1560 -65815.7612 308.2240 -65597.8612 -65588.4491 308.9958 85.4447 98.5244 459351.3324 -38.0209 -39.3376 PRESSURE: 674650 -163.539 -250.186 2.44488 -250.186 37.4391 -41.5203 2.44488 -41.5203 -187.155 GPRESSURE: 674650 -156.614 -182.325 -23.825 -195.625 138.048 -35.6689 -164.645 62.7959 -206.662 PRESSAVG: 674650 -135.728 -94.4846 8.59448 -94.4846 178.121 113.579 8.59448 113.579 28.7658 GPRESSAVG: 674650 -130.404 -86.1032 2.77961 -100.518 177.813 116.11 6.27348 109.08 38.3311 ENERGY: 674650 2807.2677 12314.9336 6562.9893 281.7770 -120891.2418 1420.5016 0.0000 0.0000 31760.0008 -65743.7718 309.2741 -65523.1970 -65522.9951 308.8681 -104.4181 -75.0759 460220.1769 23.7197 28.5801 PRESSURE: 674700 402.569 -73.7951 341.957 -73.7951 11.5797 -130.842 341.957 -130.842 255.016 GPRESSURE: 674700 268.296 -112.062 243.763 -50.0616 181.742 -24.4564 401.547 -263.334 263.977 PRESSAVG: 674700 -13.9742 59.322 83.0683 59.322 -126.324 -30.6937 83.0683 -30.6937 -70.4419 GPRESSAVG: 674700 -8.33934 48.0134 84.5117 55.7176 -124.616 -32.5191 84.2319 -36.0586 -71.895 ENERGY: 674700 2846.9121 12356.4983 6556.2592 262.5556 -121077.6477 1561.0589 0.0000 0.0000 31904.7365 -65589.6271 310.6835 -65370.2388 -65364.5752 308.7096 223.0548 238.0049 458859.5459 -70.2465 -68.2836 PRESSURE: 674750 -342.664 -12.0168 189.197 -12.0168 -287.517 9.05032 189.197 9.05032 -79.2405 GPRESSURE: 674750 -285.932 -74.4477 160.686 34.7879 -286.333 43.4826 -70.3372 84.5804 -68.7556 PRESSAVG: 674750 40.6272 -1.67177 -53.4731 -1.67177 5.68301 17.7005 -53.4731 17.7005 111.42 GPRESSAVG: 674750 32.9148 -3.30604 -52.6948 4.10941 3.5981 25.393 -48.246 25.0273 109.714 ENERGY: 674750 2919.4474 12391.0981 6568.8516 266.4839 -120963.5347 1338.8984 0.0000 0.0000 31774.0777 -65704.6776 309.4112 -65482.3656 -65486.5699 309.6188 -236.4736 -213.6735 458805.5420 52.5768 48.7422 PRESSURE: 674800 467.391 112.092 68.7679 112.092 268.086 173.58 68.7679 173.58 -99.0699 GPRESSURE: 674800 449.714 256.873 49.7384 -29.5489 248.937 36.1784 -89.9431 148.585 -83.6546 PRESSAVG: 674800 -12.609 39.9775 -28.3967 39.9775 72.0483 54.3727 -28.3967 54.3727 -54.4711 GPRESSAVG: 674800 -11.6455 37.9358 -20.6345 42.3014 66.7614 38.4516 -49.4978 65.6722 -52.7523 ENERGY: 674800 2856.1434 12329.8206 6540.3442 269.3388 -121254.6426 1461.4142 0.0000 0.0000 32024.9619 -65772.6195 311.8543 -65551.7260 -65545.8484 310.2084 212.1355 204.9988 457893.2220 1.6561 0.7879 PRESSURE: 674850 -190.163 42.7792 -83.3943 42.7792 206.374 -313.51 -83.3943 -313.51 370.368 GPRESSURE: 674850 -106.748 46.7135 10.8716 -26.7334 239.394 -407.964 -47.8533 -275.153 326.784 PRESSAVG: 674850 -72.6981 11.6689 -27.6083 11.6689 -22.247 -27.7056 -27.6083 -27.7056 25.6928 GPRESSAVG: 674850 -76.7768 23.3322 -33.0258 9.00829 -24.3754 -24.1806 -0.293941 -39.003 29.7546 ENERGY: 674850 2894.7207 12221.5884 6504.5547 250.4584 -121261.4187 1535.6749 0.0000 0.0000 31964.2731 -65890.1486 311.2633 -65668.8139 -65665.8379 309.3745 128.8600 153.1433 458152.8867 -23.0841 -23.7992 PRESSURE: 674900 71.8459 -59.9718 -17.1895 -59.9718 -150.5 199.294 -17.1895 199.294 165.446 GPRESSURE: 674900 80.1744 -49.8361 -130.505 -139.318 11.7797 94.4111 47.2059 220.553 136.439 PRESSAVG: 674900 54.1171 47.6521 -79.0104 47.6521 98.1963 -132.356 -79.0104 -132.356 38.2273 GPRESSAVG: 674900 60.677 49.5337 -77.2447 41.0782 100.494 -127.834 -81.3768 -139.271 28.7361 ENERGY: 674900 2825.0587 12336.6133 6561.4101 239.0672 -121134.4169 1450.8766 0.0000 0.0000 31680.9540 -66040.4370 308.5044 -65819.2878 -65820.9266 309.1813 28.9307 76.1311 458538.1949 63.5136 63.3023 PRESSURE: 674950 -162.478 13.4746 7.37171 13.4746 -270.832 78.217 7.37171 78.217 -28.2534 GPRESSURE: 674950 -193.238 -131.004 36.4193 144.557 -182.538 57.7558 18.2286 147.234 19.1505 PRESSAVG: 674950 17.395 11.4483 76.6923 11.4483 50.2315 -66.2344 76.6923 -66.2344 -12.7658 GPRESSAVG: 674950 10.9905 10.0869 75.742 23.805 42.4402 -73.5883 75.8128 -63.0628 -0.464527 ENERGY: 674950 2839.7568 12201.3988 6583.5575 244.1704 -120941.6638 1336.5506 0.0000 0.0000 31562.8948 -66173.3349 307.3547 -65955.5514 -65948.6298 307.1166 -153.8544 -118.8750 459335.9295 18.2869 17.6554 WRITING COORDINATES TO DCD FILE AT STEP 675000 WRITING COORDINATES TO RESTART FILE AT STEP 675000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 675000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 675000 230.132 130.757 43.9105 130.757 84.5526 -154.687 43.9105 -154.687 253.403 GPRESSURE: 675000 289.431 130.685 186.165 191.872 14.5404 -240.858 72.1926 31.675 324.699 PRESSAVG: 675000 -33.3531 -3.08528 -48.0672 -3.08528 -2.51838 -89.0399 -48.0672 -89.0399 75.1745 GPRESSAVG: 675000 -24.4818 -4.341 -35.845 -5.69852 -2.18073 -79.2566 -57.1743 -86.9824 64.2404 TIMING: 675000 CPU: 4890.66, 0.0283519/step Wall: 4890.66, 0.0283519/step, 0.606415 hours remaining, 81718 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: 675000 2833.7237 12461.0365 6596.0120 263.8303 -121579.5572 1633.0441 0.0000 0.0000 31572.1872 -66219.7234 307.4452 -66000.5956 -66001.3328 307.9669 189.3624 209.5566 457662.4316 13.1010 12.5260 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 675000 PRESSURE: 675050 383.861 219.949 112.448 219.949 34.1604 281.504 112.448 281.504 211.854 GPRESSURE: 675050 369.067 252.038 -25.9601 156.584 263.098 271.235 133.957 252.26 87.6865 PRESSAVG: 675050 91.0284 79.554 34.3305 79.554 -28.5456 -39.4916 34.3305 -39.4916 26.3089 GPRESSAVG: 675050 88.9903 79.2467 21.9436 90.924 -29.5329 -43.4894 46.6751 -48.6793 25.0353 ENERGY: 675050 2879.8581 12306.4381 6571.1429 259.3591 -121372.4939 1580.2619 0.0000 0.0000 31567.0265 -66208.4073 307.3950 -65986.9813 -65998.1467 308.0784 209.9583 239.9505 458661.7607 29.5972 28.1642 PRESSURE: 675100 -283.833 60.6612 85.3811 60.6612 -380.426 -94.7573 85.3811 -94.7573 -464.081 GPRESSURE: 675100 -241.647 -62.3157 113.475 147.301 -346.586 -143.685 151.201 -18.3837 -479.883 PRESSAVG: 675100 60.7401 41.7231 -10.9657 41.7231 11.9491 49.7199 -10.9657 49.7199 -55.9711 GPRESSAVG: 675100 65.3324 50.3191 -10.7368 38.0403 7.01249 58.5672 -6.41999 59.8665 -60.348 ENERGY: 675100 2905.6761 12327.0681 6582.2577 250.4173 -121394.4097 1509.0567 0.0000 0.0000 31713.2807 -66106.6532 308.8192 -65888.1408 -65883.6545 308.7750 -376.1135 -356.0387 458326.9984 5.5727 3.9990 PRESSURE: 675150 178.083 -52.0281 371.61 -52.0281 29.8791 9.1332 371.61 9.1332 -351.983 GPRESSURE: 675150 253.519 -41.47 381.405 52.8354 -23.2495 -163.883 277.34 122.056 -281.298 PRESSAVG: 675150 4.9095 -129.067 47.9152 -129.067 46.343 46.5505 47.9152 46.5505 -42.9694 GPRESSAVG: 675150 -5.14524 -137.587 54.1645 -118.147 54.4757 34.4743 37.0876 42.0351 -35.1062 ENERGY: 675150 2860.7802 12376.4929 6577.9270 277.9790 -121438.8900 1512.9218 0.0000 0.0000 31591.8548 -66240.9344 307.6368 -66018.0581 -66030.6671 308.3381 -48.0071 -17.0096 457547.2638 2.7610 4.7414 PRESSURE: 675200 11.8323 -354.199 235.736 -354.199 90.9511 36.6753 235.736 36.6753 -26.7907 GPRESSURE: 675200 3.42517 -352.772 311.199 -258.422 115.272 13.2667 68.213 57.5165 53.2038 PRESSAVG: 675200 85.3516 -41.4875 79.6432 -41.4875 -78.0994 10.6853 79.6432 10.6853 -2.73972 GPRESSAVG: 675200 89.9377 -38.619 68.8129 -37.4997 -77.7845 16.8442 75.1676 21.8644 5.14014 ENERGY: 675200 2846.9273 12370.2947 6609.3762 241.4991 -121381.7330 1489.9696 0.0000 0.0000 31569.2126 -66254.4535 307.4163 -66033.1057 -66039.8819 307.8480 25.3309 57.3002 457585.4786 1.5042 5.7644 PRESSURE: 675250 -166.398 -287.547 -224.691 -287.547 148.36 -5.21967 -224.691 -5.21967 -12.7693 GPRESSURE: 675250 -65.6418 -254.643 -122.134 -433.749 238.999 46.8849 -196.599 -8.08807 -109.961 PRESSAVG: 675250 -34.9626 -137.711 17.439 -137.711 -7.30305 53.5664 17.439 53.5664 14.8682 GPRESSAVG: 675250 -27.696 -138.621 23.8017 -142.566 -7.54511 60.263 10.9384 49.0295 11.9369 ENERGY: 675250 2880.1530 12296.8194 6551.0500 249.3470 -121533.8180 1577.3917 0.0000 0.0000 31711.1430 -66267.9140 308.7984 -66047.8962 -66048.5956 307.7623 -10.2692 21.1321 457549.4721 -9.1325 -7.7681 PRESSURE: 675300 65.3372 -260.957 143.36 -260.957 -541.89 -20.7491 143.36 -20.7491 35.8526 GPRESSURE: 675300 56.8347 -269.58 229.144 -258.73 -359.69 -11.1444 -12.8319 -37.4235 -52.3184 PRESSAVG: 675300 -103.814 -35.3676 -72.0442 -35.3676 -0.0918489 109.725 -72.0442 109.725 -22.9443 GPRESSAVG: 675300 -106.497 -41.7011 -75.637 -33.1994 7.93055 114.982 -60.7845 117.965 -26.315 ENERGY: 675300 2825.4036 12405.8041 6549.7709 257.5166 -121629.6602 1629.8717 0.0000 0.0000 31624.0266 -66337.2667 307.9500 -66119.0622 -66116.4484 307.5839 -146.9000 -118.3914 458794.8371 -42.2834 -41.6270 PRESSURE: 675350 275.961 251.469 33.8191 251.469 -104.746 344.164 33.8191 344.164 419.405 GPRESSURE: 675350 242.44 216.892 -136.034 224.076 -91.3079 385.015 75.9037 351.683 517.043 PRESSAVG: 675350 -27.158 125.098 84.8432 125.098 29.6225 -12.9967 84.8432 -12.9967 -68.1979 GPRESSAVG: 675350 -37.0499 132.838 85.9582 126.372 25.1251 -12.4522 87.03 -18.6035 -52.5937 ENERGY: 675350 2856.2535 12394.4358 6536.6960 290.0578 -121399.0028 1609.8516 0.0000 0.0000 31383.5540 -66328.1542 305.6084 -66108.5251 -66108.9234 306.7434 196.8732 222.7251 458500.7586 -21.9111 -21.5061 PRESSURE: 675400 -22.9636 -26.0164 -138.511 -26.0164 180.839 28.8327 -138.511 28.8327 -27.2665 GPRESSURE: 675400 41.3054 -75.5899 -181.072 61.5351 226.564 31.8896 -213.09 132.404 -32.69 PRESSAVG: 675400 -16.0254 57.3334 38.5551 57.3334 18.0327 104.139 38.5551 104.139 65.6788 GPRESSAVG: 675400 -7.1587 56.1696 28.8025 59.712 20.4689 107.133 45.711 115.877 56.0248 ENERGY: 675400 2881.6621 12289.4961 6530.6576 221.7618 -121078.8507 1435.4824 0.0000 0.0000 31405.8380 -66313.9527 305.8254 -66091.5271 -66104.8530 306.1151 43.5363 78.3932 457995.1839 22.5620 23.1117 PRESSURE: 675450 -5.03738 -91.6033 204.734 -91.6033 -93.2094 -25.9316 204.734 -25.9316 105.527 GPRESSURE: 675450 75.1763 -207.04 130.087 -47.0367 -77.7792 -76.2229 236.443 -66.8522 99.4725 PRESSAVG: 675450 108.269 128.424 40.2948 128.424 49.2221 99.4821 40.2948 99.4821 28.7836 GPRESSAVG: 675450 100.733 136.008 35.8522 117.15 63.0925 98.0685 42.3339 96.0097 22.6898 ENERGY: 675450 2876.2711 12340.7066 6560.5838 249.2554 -121470.5712 1510.8922 0.0000 0.0000 31607.2897 -66325.5724 307.7871 -66107.3540 -66102.4325 307.7055 2.4269 32.2899 457416.0430 62.0916 62.1716 PRESSURE: 675500 -302.721 -51.2957 -20.6542 -51.2957 -476.228 -129.477 -20.6542 -129.477 25.8563 GPRESSURE: 675500 -405.212 132.491 -2.99927 -113.546 -370.925 -206.633 -39.7877 -117.674 5.77539 PRESSAVG: 675500 -79.7166 -33.2013 -13.9265 -33.2013 -85.963 74.1224 -13.9265 74.1224 89.9456 GPRESSAVG: 675500 -75.7724 -36.6009 -11.7065 -17.0408 -94.6376 68.8576 -6.43464 81.5296 92.5267 TIMING: 675500 CPU: 4904.86, 0.028399/step Wall: 4904.86, 0.028399/step, 0.603478 hours remaining, 81602 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: 675500 2878.0798 12301.3553 6533.9861 274.7761 -121055.5718 1311.4001 0.0000 0.0000 31541.1839 -66214.7906 307.1433 -65999.8515 -65986.4451 307.4065 -251.0306 -256.7871 459103.9128 -25.2446 -25.9611 PRESSURE: 675550 -345.824 -60.8394 298.882 -60.8394 -15.7509 214.969 298.882 214.969 623.431 GPRESSURE: 675550 -165.748 48.9252 183.418 -118.133 -4.10036 132.726 291.438 242.862 563.661 PRESSAVG: 675550 32.5517 35.5146 43.5218 35.5146 -83.8933 -79.7264 43.5218 -79.7264 -28.7775 GPRESSAVG: 675550 29.7056 38.4478 44.3497 28.8557 -76.453 -76.7602 33.7993 -79.5883 -29.9641 ENERGY: 675550 2895.0874 12255.4378 6543.6050 280.7977 -121131.1784 1451.2787 0.0000 0.0000 31604.4473 -66100.5246 307.7594 -65881.7874 -65886.4975 307.5427 87.2853 131.2711 459188.4629 -26.7064 -25.5705 PRESSURE: 675600 -48.1851 159.092 -92.7533 159.092 -308.127 122.083 -92.7533 122.083 -188.695 GPRESSURE: 675600 -44.9427 187.895 54.9811 76.3007 -340.618 145.996 -41.0293 212.393 -43.439 PRESSAVG: 675600 -57.6474 -61.0214 -111.551 -61.0214 11.8895 23.3212 -111.551 23.3212 -31.383 GPRESSAVG: 675600 -56.0806 -61.3021 -109.259 -69.2912 10.8039 22.1861 -101.097 20.5698 -31.9994 ENERGY: 675600 2916.5281 12499.6201 6509.0113 250.1616 -121261.7207 1500.9191 0.0000 0.0000 31509.9061 -66075.5745 306.8387 -65855.5690 -65860.3550 307.0004 -181.6693 -143.0000 458722.2207 -25.7136 -25.7587 PRESSURE: 675650 5.9603 -101.701 219.852 -101.701 -509.896 490.209 219.852 490.209 227.892 GPRESSURE: 675650 -108.473 31.2876 224.36 -16.3774 -263.245 396.043 76.6273 299.44 196.525 PRESSAVG: 675650 98.5136 50.0781 136.321 50.0781 39.7543 28.7332 136.321 28.7332 64.6249 GPRESSAVG: 675650 87.0959 53.5888 143.587 47.6679 47.2966 25.4353 119.763 27.3707 73.7475 ENERGY: 675650 2780.7909 12398.2816 6544.7673 276.7223 -121016.0655 1330.0283 0.0000 0.0000 31616.7380 -66068.7372 307.8791 -65848.8274 -65849.8948 307.8413 -92.0146 -58.3979 459400.4094 67.6309 69.3800 PRESSURE: 675700 -189.72 -15.0106 -197.397 -15.0106 -140.487 -71.6325 -197.397 -71.6325 -226.269 GPRESSURE: 675700 -46.3475 38.326 0.063055 -143.506 -320.429 -66.7198 -146.982 25.8659 -156.525 PRESSAVG: 675700 13.0849 106.907 29.5123 106.907 -38.2262 -64.8019 29.5123 -64.8019 -0.414081 GPRESSAVG: 675700 22.798 103.084 27.9481 120.359 -41.1676 -67.0395 17.7139 -67.1088 -6.01456 ENERGY: 675700 2913.9320 12345.1798 6479.0726 280.3369 -121050.6499 1412.3425 0.0000 0.0000 31521.8280 -66097.9582 306.9548 -65877.9386 -65881.5621 307.5505 -185.4921 -174.4340 458676.7658 -8.5185 -8.1280 PRESSURE: 675750 106.625 -55.981 24.5131 -55.981 -271.327 -71.396 24.5131 -71.396 106.127 GPRESSURE: 675750 130.63 -19.0843 116.785 -83.7817 -215.057 13.1312 0.739379 -28.6651 19.8577 PRESSAVG: 675750 3.68385 58.2897 -42.2882 58.2897 -72.2178 81.7103 -42.2882 81.7103 23.3301 GPRESSAVG: 675750 6.69198 56.6223 -39.2259 51.5548 -79.1613 87.8668 -36.1087 83.3538 26.4564 ENERGY: 675750 2915.7809 12453.6669 6546.7830 258.8901 -121329.0370 1403.3145 0.0000 0.0000 31733.5353 -66017.0662 309.0164 -65795.9044 -65801.7368 308.7295 -19.5253 -21.5229 459093.4021 -15.0680 -15.3376 PRESSURE: 675800 -179.193 -126.121 -320.575 -126.121 214.352 9.38109 -320.575 9.38109 301.762 GPRESSURE: 675800 -199.632 -233.112 -276.562 -137.138 233.143 -129.13 -296.717 57.5261 302.746 PRESSAVG: 675800 85.3691 -65.1239 17.1913 -65.1239 49.2328 21.639 17.1913 21.639 -4.43211 GPRESSAVG: 675800 74.3329 -57.0665 9.67936 -58.247 58.992 10.966 23.0115 14.4416 -4.26353 ENERGY: 675800 2862.8214 12407.3321 6507.3205 263.2748 -121253.3583 1527.3689 0.0000 0.0000 31750.9071 -65934.3334 309.1856 -65715.4613 -65711.1163 308.9414 112.3071 112.0857 458844.2593 43.3900 43.0205 PRESSURE: 675850 146.406 44.4667 -96.6497 44.4667 68.9451 134.512 -96.6497 134.512 278.303 GPRESSURE: 675850 150.532 68.5361 -116.369 -50.9909 46.4854 196.468 -103.458 85.4971 384.608 PRESSAVG: 675850 -69.5721 82.6431 -96.539 82.6431 -49.4834 -10.3306 -96.539 -10.3306 42.0879 GPRESSAVG: 675850 -65.2128 67.8442 -100.044 77.9667 -52.1626 -4.73734 -100.722 5.98222 40.024 ENERGY: 675850 2865.0841 12321.5946 6543.4832 227.4703 -121170.9986 1613.8865 0.0000 0.0000 31630.3147 -65969.1652 308.0113 -65749.9533 -65743.3812 308.7684 164.5512 193.8749 458970.9204 -25.6559 -25.7838 PRESSURE: 675900 -425.747 74.1772 -24.4102 74.1772 -133.263 -220.028 -24.4102 -220.028 -44.6578 GPRESSURE: 675900 -409.906 292.712 27.8129 207.461 -151.179 -283.067 -3.39032 -204.888 67.3052 PRESSAVG: 675900 28.6724 -33.9847 13.5573 -33.9847 -66.2004 -54.3307 13.5573 -54.3307 -71.8231 GPRESSAVG: 675900 23.8238 -22.9338 9.22945 -27.6745 -70.1525 -59.7601 24.9025 -63.2508 -61.524 ENERGY: 675900 2850.1373 12360.8348 6529.1625 255.7320 -120970.6775 1312.5232 0.0000 0.0000 31744.9867 -65917.3010 309.1279 -65696.7418 -65698.0350 308.9078 -201.2226 -164.5932 458633.6448 -36.4503 -35.9509 PRESSURE: 675950 -87.0791 107.825 93.9076 107.825 42.4024 267.212 93.9076 267.212 -148.789 GPRESSURE: 675950 -34.6454 -14.6636 131.532 25.6148 138.607 286.563 -39.4643 193.312 -224.12 PRESSAVG: 675950 5.37873 100.948 -51.2264 100.948 107.811 -72.0418 -51.2264 -72.0418 -37.9287 GPRESSAVG: 675950 14.8629 93.7899 -46.2347 101.497 113.975 -70.2156 -57.2961 -78.983 -51.0208 ENERGY: 675950 2839.7649 12587.3553 6498.5603 235.0548 -121233.9125 1440.2172 0.0000 0.0000 31708.6395 -65924.3206 308.7740 -65703.4735 -65704.6293 309.4843 -64.4884 -40.0525 458119.4784 25.0868 25.9391 WRITING COORDINATES TO DCD FILE AT STEP 676000 WRITING COORDINATES TO RESTART FILE AT STEP 676000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 676000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 676000 -443.815 -83.2062 -293.265 -83.2062 -254.22 -103.297 -293.265 -103.297 317.464 GPRESSURE: 676000 -473.686 -63.7175 -160.553 -115.609 -168.832 -72.5774 -275.331 -62.7141 362.193 PRESSAVG: 676000 72.0358 11.9698 -76.9352 11.9698 42.3231 16.058 -76.9352 16.058 115.319 GPRESSAVG: 676000 63.0303 10.2851 -77.3683 3.19273 47.7148 6.27998 -88.1886 16.102 117.822 TIMING: 676000 CPU: 4918.97, 0.0282321/step Wall: 4918.97, 0.0282321/step, 0.596012 hours remaining, 81628 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: 676000 2784.8722 12501.0845 6564.2007 243.1027 -120952.4916 1195.9653 0.0000 0.0000 31776.5083 -65886.7579 309.4349 -65664.6446 -65671.6908 310.0359 -126.8570 -93.4414 458628.3231 76.5593 76.1892 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 676000 PRESSURE: 676050 -13.977 -42.1275 -251.699 -42.1275 -261.278 40.545 -251.699 40.545 -532.271 GPRESSURE: 676050 -75.4717 -13.7553 -161.758 -85.2088 -188.615 62.4117 -319.082 -12.2795 -447.314 PRESSAVG: 676050 -63.2057 -11.5125 -99.5379 -11.5125 -1.16952 -54.2899 -99.5379 -54.2899 -43.141 GPRESSAVG: 676050 -66.409 -2.45799 -95.8298 2.57773 2.56311 -46.2011 -94.3054 -42.9029 -45.2243 ENERGY: 676050 2833.8206 12202.7083 6533.0726 256.6804 -121147.3316 1586.9653 0.0000 0.0000 31889.3485 -65844.7361 310.5337 -65625.4167 -65619.0595 309.3948 -269.1754 -237.1334 457755.5934 -35.8387 -36.3567 PRESSURE: 676100 230.793 -176.795 289.289 -176.795 635.711 -68.3497 289.289 -68.3497 235.043 GPRESSURE: 676100 417.066 -184.002 157.891 -279.462 628.019 -158.837 141.335 20.634 122.25 PRESSAVG: 676100 92.9276 37.6359 -161.149 37.6359 9.12952 47.4398 -161.149 47.4398 23.1635 GPRESSAVG: 676100 91.7043 30.5851 -171.011 38.216 6.46963 36.7181 -148.294 43.4194 19.7747 ENERGY: 676100 2869.1386 12453.8007 6521.4586 254.8894 -121068.9561 1574.8413 0.0000 0.0000 31664.7744 -65730.0531 308.3468 -65506.7634 -65515.2829 308.8914 367.1821 389.1117 457964.6478 41.7402 39.3162 PRESSURE: 676150 -40.5479 58.6145 29.4998 58.6145 -244.923 -50.7058 29.4998 -50.7058 -246.279 GPRESSURE: 676150 -82.9478 38.3437 84.4939 66.4476 -257.813 69.1152 15.8544 -34.2806 -156.566 PRESSAVG: 676150 -96.7025 23.904 13.5171 23.904 108.725 -1.52135 13.5171 -1.52135 64.7582 GPRESSAVG: 676150 -90.7299 45.7119 15.3073 13.547 106.496 8.17989 3.05667 -8.0038 59.8198 ENERGY: 676150 2922.3249 12384.8668 6495.7234 258.2245 -120927.2696 1384.8740 0.0000 0.0000 31798.6561 -65682.5998 309.6506 -65456.4012 -65475.4136 309.9728 -177.2501 -165.7755 459260.4683 25.5935 25.1952 PRESSURE: 676200 18.3505 120.814 -179.239 120.814 -1.10865 144.19 -179.239 144.19 367.8 GPRESSURE: 676200 43.0703 259.041 -159.567 31.1319 165.136 155.594 -111.298 111.248 272.699 PRESSAVG: 676200 -13.1709 165.855 -119.35 165.855 16.002 -61.3571 -119.35 -61.3571 -14.5628 GPRESSAVG: 676200 -23.8427 157.834 -122.109 173.474 20.485 -61.9403 -102.647 -53.1776 -10.0957 ENERGY: 676200 2838.9233 12422.6311 6458.0367 270.0080 -120832.6794 1349.4010 0.0000 0.0000 31888.7280 -65604.9512 310.5277 -65385.4459 -65379.5790 309.9523 128.3474 160.3018 459494.2365 -3.9105 -4.4845 PRESSURE: 676250 107.599 -69.1463 -404.702 -69.1463 -111.775 143.248 -404.702 143.248 345.63 GPRESSURE: 676250 51.7088 -94.0245 -427.523 -116.368 -58.2053 26.8645 -408.966 170.845 411.084 PRESSAVG: 676250 -21.4477 -4.8602 -121.509 -4.8602 30.7618 110.567 -121.509 110.567 35.5478 GPRESSAVG: 676250 -18.7482 -11.7527 -120.522 -0.373063 23.1643 114.759 -124.846 103.716 34.4148 ENERGY: 676250 2893.9482 12480.3003 6489.5612 278.7671 -121036.2511 1517.2032 0.0000 0.0000 31775.8309 -65600.6400 309.4283 -65379.0468 -65379.9130 309.3628 113.8180 134.8626 459860.2766 14.9540 12.9436 PRESSURE: 676300 -191.06 -14.596 -211.347 -14.596 523.651 40.5365 -211.347 40.5365 -19.526 GPRESSURE: 676300 -167.45 97.4429 -297.31 24.0936 589.622 37.2332 -257.914 37.7129 -8.66594 PRESSAVG: 676300 11.6747 34.4287 28.0661 34.4287 20.0394 92.8946 28.0661 92.8946 119.726 GPRESSAVG: 676300 17.9994 33.3269 22.9084 31.3061 22.3479 89.4313 31.158 87.3819 107.012 ENERGY: 676300 2794.9359 12438.3121 6538.7286 262.0859 -120911.0746 1288.1212 0.0000 0.0000 31962.0733 -65626.8175 311.2419 -65407.8128 -65397.3015 309.6796 104.3552 137.8353 459370.4329 50.4800 49.1198 PRESSURE: 676350 14.4328 106.447 -127.96 106.447 -195.776 49.9218 -127.96 49.9218 -239.263 GPRESSURE: 676350 73.1053 -94.4768 -207.153 74.1019 -250.305 83.1865 -104.59 -133.727 -164.207 PRESSAVG: 676350 -1.47709 41.3263 -118.203 41.3263 129.782 72.879 -118.203 72.879 -56.2253 GPRESSAVG: 676350 -5.37064 36.8815 -112.6 28.8367 130.988 74.8024 -131.093 75.0834 -44.7244 ENERGY: 676350 2847.9745 12625.2401 6565.5691 271.5994 -121146.9228 1408.8203 0.0000 0.0000 31865.9408 -65561.7785 310.3058 -65336.2002 -65350.1083 310.4590 -140.2021 -113.8022 458599.9162 24.0265 26.9643 PRESSURE: 676400 108.807 -52.7131 -267.551 -52.7131 -62.9819 215.302 -267.551 215.302 -25.4309 GPRESSURE: 676400 53.3904 15.1126 -250.435 -58.3226 -5.73559 302.772 -5.69946 168.568 43.0822 PRESSAVG: 676400 -57.4241 -24.8858 -23.3286 -24.8858 -70.2776 11.6355 -23.3286 11.6355 28.9874 GPRESSAVG: 676400 -59.632 -22.0346 -17.2827 -9.30478 -64.7534 3.90942 -13.0205 16.6114 29.9572 ENERGY: 676400 2823.4431 12426.8900 6509.4153 269.4354 -120858.8257 1425.2145 0.0000 0.0000 31749.5585 -65654.8689 309.1724 -65434.6793 -65427.1802 309.8065 6.7980 30.2457 459227.1851 -32.9048 -31.4761 PRESSURE: 676450 -200.135 283.553 -9.62803 283.553 -99.3791 -225.501 -9.62803 -225.501 -248.586 GPRESSURE: 676450 -116.145 246.712 -233.582 262.464 -86.2415 -86.8145 -93.6159 -142.796 -282.209 PRESSAVG: 676450 69.4887 63.6745 1.64685 63.6745 6.19571 68.3 1.64685 68.3 -30.8367 GPRESSAVG: 676450 66.7708 51.9958 1.63334 58.825 3.98047 61.6088 -10.8271 76.9484 -30.045 ENERGY: 676450 2857.1248 12425.8634 6549.9157 257.3114 -120976.9406 1365.7258 0.0000 0.0000 31765.7358 -65755.2637 309.3300 -65533.5152 -65530.8326 309.8117 -182.6999 -161.5318 458839.2641 14.9492 13.5687 PRESSURE: 676500 79.1352 37.0638 -493.212 37.0638 198.688 -65.1127 -493.212 -65.1127 64.6403 GPRESSURE: 676500 123.628 49.0477 -388.512 8.93363 179.166 -107.106 -555.637 -66.4014 70.6111 PRESSAVG: 676500 57.4737 34.6974 -103.71 34.6974 -56.4165 28.6719 -103.71 28.6719 20.8713 GPRESSAVG: 676500 62.3459 41.3037 -111.05 28.8547 -62.5649 35.5173 -99.4559 26.0467 19.8975 TIMING: 676500 CPU: 4933.16, 0.0283808/step Wall: 4933.16, 0.0283808/step, 0.595208 hours remaining, 81595 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: 676500 2880.2759 12458.6786 6464.6613 263.9852 -121054.5251 1465.0917 0.0000 0.0000 32027.0507 -65494.7817 311.8746 -65272.8529 -65272.0185 310.8664 114.1545 124.4683 459248.3300 7.3095 6.5595 PRESSURE: 676550 107.559 227.304 80.2481 227.304 184.926 -104.045 80.2481 -104.045 -117.573 GPRESSURE: 676550 156.563 235.33 102.887 251.256 268.281 22.1003 24.3527 -263.521 -181.927 PRESSAVG: 676550 73.4483 -41.8787 -7.499 -41.8787 35.5241 77.7693 -7.499 77.7693 62.1946 GPRESSAVG: 676550 71.702 -33.6257 4.05488 -46.8314 38.8895 70.682 -17.5436 68.7504 57.2273 ENERGY: 676550 2881.0926 12642.2725 6500.4567 270.0178 -121112.2927 1465.2825 0.0000 0.0000 32000.4647 -65352.7061 311.6157 -65129.4039 -65131.8909 311.7747 58.3040 80.9724 458555.5444 57.0557 55.9396 PRESSURE: 676600 -480.76 46.6056 -186.717 46.6056 -491.508 73.8436 -186.717 73.8436 -39.7532 GPRESSURE: 676600 -312.304 241.687 -187.59 -40.8406 -551.68 155.479 -131.853 28.7796 -34.8003 PRESSAVG: 676600 12.9942 0.107218 -111.781 0.107218 -75.7312 75.6543 -111.781 75.6543 -94.0919 GPRESSAVG: 676600 16.9426 -7.85493 -112.057 -1.64182 -69.5226 82.3197 -101.481 82.0708 -99.0491 ENERGY: 676600 2918.0855 12473.8947 6544.7179 272.9419 -120672.8656 1103.2843 0.0000 0.0000 31817.9762 -65541.9650 309.8387 -65317.7421 -65322.8102 311.0931 -337.3406 -299.5946 458774.5027 -52.2763 -50.5430 PRESSURE: 676650 -89.0248 119.399 218.411 119.399 34.7987 129.193 218.411 129.193 -112.187 GPRESSURE: 676650 -35.4513 126.739 161.433 -76.4968 81.6232 91.7876 146.209 289.058 -157.148 PRESSAVG: 676650 -121.666 -8.08439 -71.9445 -8.08439 -9.07395 65.415 -71.9445 65.415 46.1876 GPRESSAVG: 676650 -117.901 -4.11007 -69.7379 -8.13986 -13.3636 63.9648 -80.1032 70.0332 49.6548 ENERGY: 676650 2870.6754 12430.6743 6530.3687 270.8804 -120478.1148 1003.0339 0.0000 0.0000 31919.1508 -65453.3314 310.8239 -65233.2447 -65225.3874 310.2801 -55.4709 -36.9922 459089.9026 -28.1841 -27.2034 PRESSURE: 676700 -91.6086 -46.938 -110.561 -46.938 -398.489 33.4789 -110.561 33.4789 -8.19871 GPRESSURE: 676700 -58.0262 -105.682 -81.7045 122.493 -311.626 183.991 -191.733 -19.9118 -7.18884 PRESSAVG: 676700 -3.04942 -62.1943 43.8393 -62.1943 23.2388 49.485 43.8393 49.485 -68.2574 GPRESSAVG: 676700 -2.66555 -73.6741 42.9708 -53.8534 30.6142 54.7996 43.3508 44.7424 -76.9641 ENERGY: 676700 2929.8291 12551.4532 6483.3754 265.9647 -121007.5323 1259.8018 0.0000 0.0000 32124.1126 -65392.9956 312.8198 -65168.5308 -65177.5974 311.2311 -166.0988 -125.6135 457264.7944 -16.0227 -16.3385 PRESSURE: 676750 -160.81 9.46094 -76.2026 9.46094 -627.989 -48.9047 -76.2026 -48.9047 -53.1003 GPRESSURE: 676750 -64.7486 -108.51 -65.1629 -60.3289 -593.362 100.852 -218.499 18.2007 -79.784 PRESSAVG: 676750 8.31279 -85.038 -111.444 -85.038 -5.76903 46.6716 -111.444 46.6716 28.9099 GPRESSAVG: 676750 4.83548 -75.021 -116.39 -84.2812 -6.15392 45.7097 -107.912 58.4011 31.4121 ENERGY: 676750 2924.5242 12629.2583 6520.1865 281.2093 -120702.3752 1281.5962 0.0000 0.0000 31711.2345 -65354.3661 308.7993 -65130.5395 -65134.7686 312.0376 -280.6330 -245.9650 457982.9123 10.4846 10.0312 PRESSURE: 676800 -12.41 -72.7382 -294.113 -72.7382 18.9091 400.799 -294.113 400.799 193.332 GPRESSURE: 676800 -37.9919 -7.95689 -220.822 -66.0816 -3.41487 328.874 -189.372 218.293 313.555 PRESSAVG: 676800 -16.578 53.2664 -66.1955 53.2664 17.7197 -5.89011 -66.1955 -5.89011 54.794 GPRESSAVG: 676800 -8.3879 58.5676 -71.5695 60.2833 13.935 -9.27844 -61.3343 -14.4815 50.0345 ENERGY: 676800 2883.4084 12469.2003 6523.7253 242.4634 -120748.5883 1338.2395 0.0000 0.0000 31905.0184 -65386.5330 310.6863 -65163.4707 -65165.1480 310.7682 66.6105 90.7159 457999.6308 18.6452 18.5272 PRESSURE: 676850 -434.795 47.3579 -210.156 47.3579 -194.908 138.589 -210.156 138.589 -27.2624 GPRESSURE: 676850 -432.174 -50.4074 -194.408 41.8363 -182.544 61.936 -66.0822 136.996 -2.12667 PRESSAVG: 676850 35.4797 -69.1158 -103.838 -69.1158 -101.38 -47.1401 -103.838 -47.1401 19.637 GPRESSAVG: 676850 23.9514 -67.3635 -96.5379 -75.7333 -97.5313 -42.4676 -101.411 -49.5004 26.9109 ENERGY: 676850 2908.1557 12398.6305 6538.5302 246.0322 -120725.9635 1289.6895 0.0000 0.0000 31943.6804 -65401.2449 311.0628 -65178.6925 -65176.8223 310.5156 -218.9885 -205.6149 458732.4386 -15.4213 -15.5564 PRESSURE: 676900 231.082 350.444 -187.359 350.444 -96.7334 -74.4901 -187.359 -74.4901 -80.8008 GPRESSURE: 676900 342.905 198.72 -191.787 212.866 -140.715 -110.141 -263.314 -255.181 -83.2431 PRESSAVG: 676900 55.6668 82.7568 -56.1767 82.7568 35.6229 2.93584 -56.1767 2.93584 -111.127 GPRESSAVG: 676900 62.066 84.3756 -52.6992 67.1839 27.8197 1.17738 -59.8463 -1.01826 -117.322 ENERGY: 676900 2863.3326 12459.5562 6549.3475 256.7152 -121073.1118 1519.2073 0.0000 0.0000 32024.8417 -65400.1114 311.8531 -65179.9215 -65170.3263 311.1829 17.8494 39.6490 457646.0689 -6.6125 -9.1453 PRESSURE: 676950 149.182 -264.79 -106.861 -264.79 58.7946 -232.17 -106.861 -232.17 -517.176 GPRESSURE: 676950 275.222 -217.088 -169.772 -351.569 114.607 -158.051 -36.2614 -174.473 -640.028 PRESSAVG: 676950 13.0816 24.7626 -102.954 24.7626 -91.4422 2.66819 -102.954 2.66819 33.9401 GPRESSAVG: 676950 12.6521 30.9057 -114.542 27.2329 -81.8288 -2.62033 -108.518 4.32033 26.7077 ENERGY: 676950 2849.2383 12502.5269 6537.7878 262.1035 -120960.4957 1274.7293 0.0000 0.0000 32151.6659 -65382.4440 313.0881 -65162.9955 -65150.2290 311.8921 -103.0665 -83.3996 457632.3980 -14.8068 -14.1564 WRITING COORDINATES TO DCD FILE AT STEP 677000 WRITING COORDINATES TO RESTART FILE AT STEP 677000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 677000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 677000 193.332 -171.605 211.275 -171.605 -168.588 -167.947 211.275 -167.947 -20.968 GPRESSURE: 677000 286.859 -80.6571 312.939 -91.9508 -133.368 -192.535 247.767 29.351 -47.7319 PRESSAVG: 677000 87.0718 71.7377 26.9161 71.7377 77.9302 46.5724 26.9161 46.5724 36.3827 GPRESSAVG: 677000 90.2777 64.7247 39.9911 82.5234 74.4891 40.6536 32.1426 49.1408 36.3386 TIMING: 677000 CPU: 4947.23, 0.0281423/step Wall: 4947.23, 0.0281423/step, 0.586298 hours remaining, 81639 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: 677000 2937.7777 12454.2850 6521.4598 253.8281 -120806.7705 1281.2231 0.0000 0.0000 31899.0807 -65459.1161 310.6285 -65235.4097 -65239.4915 311.0290 1.2587 35.2531 457699.7116 67.1282 67.0351 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 677000 PRESSURE: 677050 55.0964 -345.566 131.533 -345.566 -50.7041 161.563 131.533 161.563 -87.2168 GPRESSURE: 677050 43.1944 -284.04 25.707 -143.263 32.6464 123.031 105.828 149.279 -90.3265 PRESSAVG: 677050 18.5383 -129.833 75.4935 -129.833 -87.9232 30.5001 75.4935 30.5001 68.697 GPRESSAVG: 677050 13.6279 -114.644 62.013 -131.366 -83.8381 40.1407 73.9641 27.4596 69.9542 ENERGY: 677050 2876.2920 12467.0024 6527.3515 255.5987 -120808.0675 1181.8966 0.0000 0.0000 32030.0826 -65469.8436 311.9042 -65247.1514 -65250.3071 311.0768 -27.6081 -4.8285 458321.6639 -0.2293 -0.0853 PRESSURE: 677100 -476.533 -129.091 -11.2432 -129.091 -168.91 101.225 -11.2432 101.225 83.4961 GPRESSURE: 677100 -361.37 -261.917 -5.68111 -147.292 -223.317 28.3157 48.9697 -69.7192 142.108 PRESSAVG: 677100 -0.95011 -36.6574 -153.269 -36.6574 -62.7522 -0.942072 -153.269 -0.942072 34.1065 GPRESSAVG: 677100 -7.50167 -47.9224 -154.356 -28.4716 -62.4841 -4.80343 -145.523 9.25401 43.6367 ENERGY: 677100 2929.5709 12550.2512 6517.0244 272.7404 -120913.3989 1274.6965 0.0000 0.0000 31928.6147 -65440.5007 310.9161 -65216.6524 -65222.6105 310.2542 -187.3156 -147.5263 457957.0597 -9.8653 -8.7830 PRESSURE: 677150 269.356 -92.925 93.9558 -92.925 294.653 -147.22 93.9558 -147.22 331.72 GPRESSURE: 677150 310.608 -222.844 145.483 -184.466 368.721 -176.286 -17.9932 -130.987 294.792 PRESSAVG: 677150 -55.0099 143.028 -126.429 143.028 -42.5147 -27.9453 -126.429 -27.9453 -0.649343 GPRESSAVG: 677150 -47.6992 145.31 -122.257 134.543 -39.602 -19.8041 -144.261 -27.3433 -2.31764 ENERGY: 677150 2900.8122 12366.1270 6535.5207 258.2938 -121032.9312 1570.7924 0.0000 0.0000 31935.2444 -65466.1406 310.9806 -65245.4377 -65243.9542 310.6048 298.5765 324.7068 458632.4874 -32.7246 -29.8729 PRESSURE: 677200 -47.7565 23.2117 83.6935 23.2117 -606.26 141.874 83.6935 141.874 -298.507 GPRESSURE: 677200 -102.585 76.1583 74.4936 56.887 -588.516 97.8781 103.14 219.834 -222.326 PRESSAVG: 677200 46.7049 49.1064 24.3215 49.1064 -22.8033 51.4371 24.3215 51.4371 45.5911 GPRESSAVG: 677200 37.4913 55.0187 15.9178 50.7269 -15.8415 28.311 22.7441 67.028 46.7564 ENERGY: 677200 2906.7842 12406.7788 6557.0201 247.9605 -120581.4875 1149.5357 0.0000 0.0000 31689.9086 -65623.4997 308.5916 -65403.5050 -65396.9338 309.9521 -317.5080 -304.4758 459462.2149 23.1642 22.8021 PRESSURE: 677250 -19.873 -13.9867 -45.5988 -13.9867 36.8716 41.1014 -45.5988 41.1014 45.6446 GPRESSURE: 677250 -112.479 -16.8205 35.2561 37.1121 20.6094 34.3404 -38.0349 251.549 208.988 PRESSAVG: 677250 -48.2887 -103.527 -74.4826 -103.527 35.7664 55.8609 -74.4826 55.8609 -30.8059 GPRESSAVG: 677250 -49.5638 -103.153 -75.4793 -102.504 24.4329 62.9905 -74.0788 47.6406 -30.212 ENERGY: 677250 2871.1533 12364.0339 6557.0389 262.3766 -120888.1213 1376.2677 0.0000 0.0000 31847.3128 -65609.9381 310.1244 -65391.2899 -65380.8625 310.0228 20.8811 39.0393 459056.8469 -14.4428 -18.4476 PRESSURE: 677300 -260.69 185.849 -123.599 185.849 201.25 391.289 -123.599 391.289 -83.835 GPRESSURE: 677300 -123.231 54.1148 -155.158 196.405 206.064 371.04 -187.786 367.336 -107.398 PRESSAVG: 677300 123.831 117.58 -130.23 117.58 35.7854 -58.1068 -130.23 -58.1068 60.8851 GPRESSAVG: 677300 120.165 118.817 -125.856 114.601 42.5174 -49.8606 -125.911 -68.3139 56.923 ENERGY: 677300 2833.7775 12449.9249 6616.1616 265.4267 -121196.0096 1410.6580 0.0000 0.0000 31812.8477 -65807.2134 309.7887 -65588.7574 -65576.5367 310.7559 -47.7584 -8.1884 457849.9343 73.5004 73.2017 PRESSURE: 677350 269.602 107.991 23.7326 107.991 272.927 52.5839 23.7326 52.5839 312.834 GPRESSURE: 677350 444.995 249.596 -55.9685 329.68 252.61 -54.0433 -59.0583 184.693 272.582 PRESSAVG: 677350 64.5254 55.5658 -7.85593 55.5658 60.5512 25.8751 -7.85593 25.8751 48.6263 GPRESSAVG: 677350 77.343 58.8377 -13.2394 73.8516 53.4073 19.4399 2.28963 26.3095 47.4 ENERGY: 677350 2807.0393 12387.8489 6593.5925 255.7891 -121114.1668 1436.6990 0.0000 0.0000 31916.1020 -65717.0959 310.7942 -65494.6889 -65504.7110 309.8816 285.1209 323.3957 458581.7549 57.9010 59.3834 PRESSURE: 677400 0.104497 162.045 74.7554 162.045 -80.3099 -241.008 74.7554 -241.008 -358.622 GPRESSURE: 677400 -22.3486 83.305 -25.9875 83.5684 -57.6494 -120.905 17.0867 -260.921 -265.054 PRESSAVG: 677400 -56.2426 106.647 73.8392 106.647 -34.2627 -1.45142 73.8392 -1.45142 63.8036 GPRESSAVG: 677400 -61.6756 94.7952 74.6393 98.1395 -33.0697 2.64346 67.2621 -2.85918 62.4448 ENERGY: 677400 2934.0229 12518.6761 6613.7888 265.7675 -121062.1332 1455.6748 0.0000 0.0000 31622.4551 -65651.7479 307.9347 -65428.0581 -65440.7634 309.8263 -146.2759 -115.0173 458839.6328 -8.9006 -10.7668 PRESSURE: 677450 -55.4776 -22.9153 -120.139 -22.9153 216.593 448.692 -120.139 448.692 548.518 GPRESSURE: 677450 -7.58009 49.9657 -71.3278 59.0079 183.274 338.547 -135.54 351.71 584.721 PRESSAVG: 677450 -23.363 184.372 -2.67796 184.372 -65.1835 68.2927 -2.67796 68.2927 -66.8108 GPRESSAVG: 677450 -29.1938 187.089 1.78866 181.676 -67.3843 62.9242 -8.8721 52.955 -64.2401 ENERGY: 677450 2871.6979 12462.4932 6584.3455 249.1502 -121180.6358 1551.1180 0.0000 0.0000 31721.0460 -65740.7849 308.8948 -65518.5132 -65519.2226 309.7931 236.5446 253.4716 458445.9174 -51.7858 -53.6061 PRESSURE: 677500 -3.76744 -220.046 11.981 -220.046 86.1795 -30.9105 11.981 -30.9105 -141.603 GPRESSURE: 677500 53.4971 -171.15 -134.455 -150.605 -109.312 43.2538 -69.2 -8.55007 72.0458 PRESSAVG: 677500 -30.5493 111.698 2.63274 111.698 -28.8818 -63.7096 2.63274 -63.7096 4.79166 GPRESSAVG: 677500 -27.9969 123.066 0.379382 110.98 -37.1803 -56.8311 -8.28141 -64.9048 7.18243 TIMING: 677500 CPU: 4961.27, 0.0280678/step Wall: 4961.27, 0.0280678/step, 0.580848 hours remaining, 81631 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: 677500 2843.4131 12482.0957 6534.4327 248.5472 -121094.1016 1452.3394 0.0000 0.0000 31908.8109 -65624.4627 310.7232 -65404.4797 -65398.0630 310.3030 -19.7303 5.4103 458019.1705 -18.2131 -19.3316 PRESSURE: 677550 81.3453 41.5979 27.0254 41.5979 -202.475 240.166 27.0254 240.166 -215.119 GPRESSURE: 677550 170.784 87.7609 -76.369 113.574 -230.236 265.91 107.278 156.222 -168.907 PRESSAVG: 677550 61.8796 21.5391 17.6341 21.5391 -27.0863 36.0882 17.6341 36.0882 16.3845 GPRESSAVG: 677550 67.1986 12.5381 15.0086 21.1816 -25.9181 29.3046 22.6096 38.4674 9.51898 ENERGY: 677550 2870.5201 12435.0675 6601.9335 263.3689 -120626.7127 1171.6471 0.0000 0.0000 31407.8701 -65876.3055 305.8451 -65654.1904 -65654.9042 309.5235 -112.0829 -76.1195 458483.4562 17.0593 16.9332 PRESSURE: 677600 143.379 -158.043 -142.853 -158.043 -368.989 -185.565 -142.853 -185.565 57.8798 GPRESSURE: 677600 140.316 -154.544 -290.334 -102.114 -312.907 -162.048 -46.111 -116.891 47.632 PRESSAVG: 677600 -7.67885 88.2561 54.3332 88.2561 16.479 -55.9623 54.3332 -55.9623 -88.0779 GPRESSAVG: 677600 -10.5206 88.9818 53.449 88.805 17.5352 -49.4438 52.2492 -62.8853 -90.5531 ENERGY: 677600 2851.0372 12392.8057 6539.5414 239.9571 -121184.3434 1432.0648 0.0000 0.0000 31774.3206 -65954.6166 309.4136 -65731.9833 -65737.7418 308.5914 -55.9103 -41.6528 457741.5714 -26.4259 -27.8462 PRESSURE: 677650 317.419 246.205 266.852 246.205 -199.853 50.9441 266.852 50.9441 -87.7094 GPRESSURE: 677650 171.498 153.641 112.709 181.426 -27.8421 75.7659 204.358 60.2949 -8.76315 PRESSAVG: 677650 -15.6074 58.5574 63.9771 58.5574 -64.7834 72.9804 63.9771 72.9804 91.6228 GPRESSAVG: 677650 -18.6325 52.8363 58.8476 63.8691 -64.0582 63.2429 63.9994 80.256 97.2066 ENERGY: 677650 2898.1650 12422.2021 6558.8069 243.3592 -120999.9795 1222.8885 0.0000 0.0000 31723.1887 -65931.3691 308.9157 -65708.4432 -65714.2367 308.2201 9.9521 44.9642 457888.5744 3.7440 4.8386 PRESSURE: 677700 -308.555 -119.862 -175.032 -119.862 440.682 -23.6134 -175.032 -23.6134 537.64 GPRESSURE: 677700 -121.837 17.2058 -213.012 -102.36 378.161 -95.4613 -210.956 -76.2239 455.712 PRESSAVG: 677700 -27.3846 68.7875 -8.50213 68.7875 -62.1092 51.3131 -8.50213 51.3131 -56.8837 GPRESSAVG: 677700 -26.613 67.8281 6.37654 61.6679 -54.9471 43.4166 -15.9269 63.6536 -51.0359 ENERGY: 677700 2822.2529 12417.0934 6529.7994 271.9315 -121012.8677 1459.1769 0.0000 0.0000 31587.5670 -65925.0466 307.5950 -65703.7555 -65705.5623 308.5647 223.2555 237.3455 457852.9085 -48.7925 -44.1986 PRESSURE: 677750 -256.076 -77.6188 134.363 -77.6188 372.996 138.255 134.363 138.255 -367.573 GPRESSURE: 677750 -238.86 -129.861 208.496 15.6077 348.041 102.306 152.793 96.4286 -287.86 PRESSAVG: 677750 41.1335 115.293 46.8048 115.293 19.981 -28.331 46.8048 -28.331 5.90913 GPRESSAVG: 677750 48.9874 122.523 27.2013 126.862 17.5061 -20.7367 46.6959 -30.2472 3.25331 ENERGY: 677750 2839.1078 12430.5831 6533.3854 250.8064 -120731.3530 1239.5411 0.0000 0.0000 31643.2916 -65794.6376 308.1376 -65577.8000 -65563.8514 308.1084 -83.5508 -59.5596 458745.9267 22.3412 23.2489 PRESSURE: 677800 -297.176 193.996 67.9028 193.996 -171.867 227.716 67.9028 227.716 -122.05 GPRESSURE: 677800 -200.406 197.641 24.0572 209.207 -196.087 271.324 15.1905 252.669 -149.972 PRESSAVG: 677800 -23.2066 54.7442 40.2428 54.7442 -13.1438 20.4816 40.2428 20.4816 47.5699 GPRESSAVG: 677800 -18.1464 53.7461 44.0424 45.7667 -9.57264 19.5317 48.059 12.8192 45.8403 ENERGY: 677800 2879.5851 12474.5953 6517.0887 258.5292 -121084.0717 1318.8183 0.0000 0.0000 31698.1557 -65937.2994 308.6719 -65717.7931 -65712.4756 307.5718 -197.0314 -182.1553 458338.1647 3.7398 6.0404 PRESSURE: 677850 76.8815 54.0322 -140.488 54.0322 33.9503 -13.8712 -140.488 -13.8712 -75.0092 GPRESSURE: 677850 160.838 -4.89441 -89.1808 -81.5409 35.6624 105.498 -204.609 270.274 -93.571 PRESSAVG: 677850 48.2528 113.949 120.27 113.949 -106.244 69.1836 120.27 69.1836 -17.8585 GPRESSAVG: 677850 48.9824 106.017 121.546 103.581 -106.85 73.9598 110.314 65.9852 -19.099 ENERGY: 677850 2881.7894 12513.0771 6501.3818 247.1471 -121104.4420 1437.4206 0.0000 0.0000 31570.8400 -65952.7860 307.4321 -65732.5864 -65729.7339 308.4941 11.9409 34.3100 457217.8974 -25.2833 -25.6556 PRESSURE: 677900 -345.606 65.0231 37.3001 65.0231 -297.137 428.249 37.3001 428.249 -471.295 GPRESSURE: 677900 -317.637 151.661 77.0479 152.226 -283.96 255.228 -15.7908 351.488 -398.539 PRESSAVG: 677900 12.3441 128.794 0.893361 128.794 104.562 11.9646 0.893361 11.9646 37.2216 GPRESSAVG: 677900 22.8541 126.358 7.23011 141.008 96.4087 7.34867 7.5757 29.5967 43.035 ENERGY: 677900 2863.6938 12360.5313 6575.8930 258.1354 -120887.9646 1250.4210 0.0000 0.0000 31728.8045 -65850.4858 308.9703 -65627.4966 -65638.6372 308.8754 -371.3460 -333.3788 458007.2589 51.3758 54.0993 PRESSURE: 677950 215.885 89.8224 59.9503 89.8224 397.827 -67.7909 59.9503 -67.7909 522.456 GPRESSURE: 677950 286.004 96.411 174.789 47.8358 430.82 -82.196 4.31828 -144.478 484.578 PRESSAVG: 677950 53.8232 -36.5946 61.4903 -36.5946 20.2308 -47.2986 61.4903 -47.2986 -31.4669 GPRESSAVG: 677950 44.0423 -27.7473 50.0757 -43.5808 28.1643 -52.3762 61.1 -52.4298 -28.9096 ENERGY: 677950 2821.6262 12345.7820 6533.1585 262.2694 -120973.3956 1471.5294 0.0000 0.0000 31621.5721 -65917.4579 307.9261 -65700.4217 -65690.4880 308.2400 378.7225 400.4673 458119.0777 14.1957 14.4324 PRESSURE: 678000 336.958 153.851 -268.644 153.851 -434.078 -380.698 -268.644 -380.698 -241.934 GPRESSURE: 678000 263.168 232.783 -11.3518 -22.6312 -365.698 -383.8 -283.101 -291.558 -156.183 PRESSAVG: 678000 35.3871 81.3388 -105.992 81.3388 -23.0352 -54.4941 -105.992 -54.4941 -37.7993 GPRESSAVG: 678000 27.8935 88.244 -95.0582 74.0046 -23.5401 -41.7996 -111.799 -52.0799 -33.5098 TIMING: 678000 CPU: 4975.42, 0.0282968/step Wall: 4975.42, 0.0282968/step, 0.581657 hours remaining, 81772 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: 678000 2925.6871 12358.6764 6521.3780 266.4558 -120921.3160 1407.6977 0.0000 0.0000 31557.5263 -65883.8947 307.3025 -65665.3418 -65662.6029 308.4457 -113.0178 -86.2376 458445.1209 -8.4825 -9.7188 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 678000 WRITING COORDINATES TO DCD FILE AT STEP 678000 WRITING COORDINATES TO RESTART FILE AT STEP 678000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 678000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 678050 287.211 81.9322 95.9055 81.9322 -0.010587 184.43 95.9055 184.43 325.22 GPRESSURE: 678050 405.955 339.821 178.549 22.6693 58.8056 19.4653 -89.8828 82.7759 203.209 PRESSAVG: 678050 95.4191 76.3639 -30.061 76.3639 -52.3186 59.3057 -30.061 59.3057 48.616 GPRESSAVG: 678050 102.102 67.7078 -24.621 93.024 -54.5442 50.8853 -19.8452 64.0245 52.7104 ENERGY: 678050 2829.1002 12332.0696 6556.6789 275.7014 -121044.1751 1548.3522 0.0000 0.0000 31668.2069 -65834.0659 308.3803 -65611.2666 -65624.7481 308.4854 204.1400 222.6563 458038.8580 30.5722 33.4227 PRESSURE: 678100 86.5569 -164.715 -9.81602 -164.715 299.27 25.1449 -9.81602 25.1449 63.6242 GPRESSURE: 678100 130.59 -93.8782 -3.70076 -207.17 347.781 53.2225 -96.6495 -59.2762 -19.7226 PRESSAVG: 678100 -21.5705 137.227 -41.0264 137.227 68.9862 -42.4138 -41.0264 -42.4138 -11.686 GPRESSAVG: 678100 -21.3357 142.048 -48.9294 128.795 65.0697 -42.6366 -44.4653 -47.2061 -13.172 ENERGY: 678100 2828.7227 12409.7854 6521.0889 263.9429 -121022.3954 1467.5707 0.0000 0.0000 31702.3773 -65828.9075 308.7130 -65611.9381 -65601.0996 308.5501 149.8169 152.8828 458068.6973 11.9099 10.1873 PRESSURE: 678150 -420.14 -168.465 -106.781 -168.465 -144.084 79.5677 -106.781 79.5677 -10.0125 GPRESSURE: 678150 -376.323 -93.1214 -34.8065 -145.807 -179.728 31.6762 -239.827 27.3323 53.1828 PRESSAVG: 678150 85.3861 98.07 52.0538 98.07 65.4443 87.5936 52.0538 87.5936 29.5012 GPRESSAVG: 678150 81.9497 96.1932 59.5488 91.3008 62.2215 86.0102 47.6743 85.3034 26.6005 ENERGY: 678150 2889.8589 12361.7160 6573.6781 278.1210 -121090.4267 1426.0304 0.0000 0.0000 31768.8081 -65792.2142 309.3599 -65572.2843 -65572.9482 308.5574 -191.4119 -167.6229 458163.9962 60.1105 56.9239 PRESSURE: 678200 205.513 462.496 -310.258 462.496 -158.413 52.4821 -310.258 52.4821 227.167 GPRESSURE: 678200 240.662 267.151 -342.017 420.81 -181.494 191.868 -288.204 12.2405 302.253 PRESSAVG: 678200 100.382 -55.2006 -205.219 -55.2006 -41.5256 90.9007 -205.219 90.9007 22.5241 GPRESSAVG: 678200 105.922 -58.5347 -207.753 -49.3769 -44.4519 99.3848 -205.533 93.8993 20.0035 ENERGY: 678200 2825.3278 12318.3715 6557.1326 267.3995 -120970.1879 1433.9454 0.0000 0.0000 31813.4041 -65754.6070 309.7942 -65531.2467 -65543.0509 309.7954 91.4223 120.4738 459208.5032 27.1270 27.1580 PRESSURE: 678250 -604.005 139.235 -348.124 139.235 -485.574 227.572 -348.124 227.572 -502.559 GPRESSURE: 678250 -466.14 230.165 -385.649 193.08 -528.54 261.408 -374.587 161.66 -505.298 PRESSAVG: 678250 -26.7609 129.778 -127.838 129.778 -65.5081 90.4146 -127.838 90.4146 -9.54829 GPRESSAVG: 678250 -27.1611 139.951 -128.499 120.543 -60.5389 87.8021 -126.303 83.7626 -18.1265 ENERGY: 678250 2945.5613 12473.9261 6521.9029 254.6154 -121264.0107 1430.8505 0.0000 0.0000 31857.2815 -65779.8730 310.2214 -65559.5127 -65560.2231 309.2533 -530.7124 -499.9927 459530.1409 -33.9391 -35.2755 PRESSURE: 678300 509.291 353.998 334.612 353.998 -124.495 -164.289 334.612 -164.289 238.087 GPRESSURE: 678300 546.298 355.711 336.102 281.797 -152.51 -135.929 295.966 -299.384 378.301 PRESSAVG: 678300 50.7366 113.109 123.127 113.109 70.1598 26.8166 123.127 26.8166 -35.4673 GPRESSAVG: 678300 58.3444 116.162 123.776 110.539 61.044 27.6426 130.21 24.8256 -28.8107 ENERGY: 678300 2905.9228 12440.7545 6588.8415 256.9327 -121140.7722 1587.0898 0.0000 0.0000 31571.6419 -65789.5891 307.4399 -65568.5552 -65571.4292 308.8112 207.6275 257.3625 459676.5637 28.4763 30.1926 PRESSURE: 678350 -231.952 134.856 -24.5941 134.856 44.6837 -28.1837 -24.5941 -28.1837 310.822 GPRESSURE: 678350 -174.168 73.7768 -24.2496 164.365 169.675 -46.2636 -84.5795 132.171 264.228 PRESSAVG: 678350 38.5023 20.221 83.306 20.221 -57.8775 -81.6746 83.306 -81.6746 9.48503 GPRESSAVG: 678350 33.8235 17.4192 78.7434 19.2275 -52.1766 -80.7949 80.1812 -78.3831 16.2963 ENERGY: 678350 2948.3723 12409.2193 6569.8776 274.4374 -121455.3007 1856.4422 0.0000 0.0000 31694.7968 -65702.1551 308.6392 -65480.9555 -65484.4456 309.6137 41.1843 86.5786 459498.9964 -3.2967 -0.6856 LDB: TIME 4993 LOAD: AVG 2.57238 MAX 2.69811 PROXIES: TOTAL 426 MAXPE 7 MAXPATCH 8 None 0.657283 LDB: TIME 4993 LOAD: AVG 2.57238 MAX 2.61958 PROXIES: TOTAL 446 MAXPE 9 MAXPATCH 9 Refine 0.657283 PRESSURE: 678400 -253.895 321.485 315.509 321.485 -197.356 -243.763 315.509 -243.763 -54.1201 GPRESSURE: 678400 -122.112 367.872 249.891 342.959 -173.57 -53.0379 228.358 -123.742 -96.4502 PRESSAVG: 678400 -36.0454 50.0413 77.6025 50.0413 -20.5679 -162.925 77.6025 -162.925 -23.9912 GPRESSAVG: 678400 -31.821 50.8935 76.8049 56.7676 -19.3435 -157.766 71.8603 -163.757 -26.0844 ENERGY: 678400 2949.4553 12405.4258 6564.5222 262.7072 -120557.8809 1091.1744 0.0000 0.0000 31631.3034 -65653.2927 308.0209 -65432.3459 -65433.8325 309.3245 -168.4571 -130.7108 460395.4244 -26.8682 -25.7497 PRESSURE: 678450 226.037 145.074 -151.267 145.074 -217.885 8.36088 -151.267 8.36088 -299.571 GPRESSURE: 678450 235.525 158.716 -227.814 31.2022 -268.498 -144.168 -81.5637 -110.126 -202.657 PRESSAVG: 678450 40.879 156.215 -21.6291 156.215 -49.0359 23.3857 -21.6291 23.3857 -1.96705 GPRESSAVG: 678450 43.4901 144.339 -21.0645 161.242 -55.8494 12.3713 -23.5526 24.3646 -2.19859 ENERGY: 678450 2934.9875 12331.2531 6562.7131 240.2723 -121009.2112 1469.6229 0.0000 0.0000 31872.7473 -65597.6150 310.3720 -65377.4892 -65376.7055 309.9622 -97.1395 -78.5431 459306.9160 -3.3747 -4.8527 PRESSURE: 678500 40.9328 -185.23 -12.2407 -185.23 -13.9226 57.7483 -12.2407 57.7483 96.2426 GPRESSURE: 678500 25.8477 -84.3924 -92.9516 -218.045 -10.3576 104.561 118.275 -222.104 178.556 PRESSAVG: 678500 -26.7483 -13.0087 -18.2236 -13.0087 15.9801 -35.7799 -18.2236 -35.7799 56.0843 GPRESSAVG: 678500 -34.718 -7.42151 -23.3523 -14.9064 21.5423 -26.2653 -15.1787 -39.9689 52.9944 TIMING: 678500 CPU: 4989.66, 0.0284951/step Wall: 4989.66, 0.0284951/step, 0.581775 hours remaining, 81698 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: 678500 2811.7281 12573.2977 6518.8126 266.7032 -120909.8326 1400.0230 0.0000 0.0000 31937.8575 -65401.4106 311.0061 -65177.6226 -65189.9332 310.4640 41.0843 64.6820 459571.7601 15.1054 13.2729 PRESSURE: 678550 -47.67 97.6522 -159.975 97.6522 -49.851 216.179 -159.975 216.179 162.492 GPRESSURE: 678550 -43.6299 110.688 -154.411 147.196 -24.5847 288.43 -58.768 98.352 275.341 PRESSAVG: 678550 28.4037 -84.6534 25.2814 -84.6534 -25.8009 22.4182 25.2814 22.4182 -6.86277 GPRESSAVG: 678550 29.21 -85.342 19.5069 -92.2843 -24.2784 26.059 31.0227 30.8194 -5.78487 ENERGY: 678550 2945.7558 12402.1672 6538.8619 257.7559 -120885.8343 1598.7242 0.0000 0.0000 31865.4505 -65277.1189 310.3010 -65057.7590 -65052.0877 310.4105 21.6570 69.0421 459028.8651 -1.4200 -0.2844 PRESSURE: 678600 446.546 -151.432 -86.6125 -151.432 279.522 113.591 -86.6125 113.591 680.288 GPRESSURE: 678600 428.485 -209.245 -281.528 -225.91 274.934 33.5839 -82.067 9.28011 759.617 PRESSAVG: 678600 -1.52988 18.7771 -93.1198 18.7771 -66.4357 -5.87945 -93.1198 -5.87945 18.6244 GPRESSAVG: 678600 -8.25409 9.61483 -95.2886 22.1067 -69.5424 -2.97597 -95.8667 -4.48597 18.9312 ENERGY: 678600 2846.2972 12534.5827 6566.3527 277.7752 -120973.4031 1527.4191 0.0000 0.0000 31900.0081 -65320.9681 310.6375 -65098.3787 -65101.5036 309.8087 468.7855 487.6786 458347.4943 -16.4471 -19.6218 PRESSURE: 678650 -412.292 -649.973 -228.657 -649.973 71.2485 131.004 -228.657 131.004 -347.499 GPRESSURE: 678650 -250.498 -643.906 -155.364 -424.963 113.401 101.238 -320.725 56.2241 -424.43 PRESSAVG: 678650 -80.0817 55.4838 -6.59067 55.4838 -74.4601 -79.7406 -6.59067 -79.7406 15.2058 GPRESSAVG: 678650 -78.9314 60.7508 -4.62939 47.1604 -68.7937 -78.281 -6.71166 -76.7843 11.725 ENERGY: 678650 2876.3337 12356.3011 6548.9288 290.8376 -120982.2523 1461.3927 0.0000 0.0000 32202.8440 -65245.6143 313.5865 -65020.0543 -65033.0152 311.6667 -229.5141 -187.1757 458642.0517 -46.4454 -45.3334 PRESSURE: 678700 -92.7228 -82.5208 35.0824 -82.5208 423.067 -5.97837 35.0824 -5.97837 288.196 GPRESSURE: 678700 26.8818 6.23825 95.0736 -155.514 320.667 89.6832 23.8915 -138.936 382.288 PRESSAVG: 678700 49.6815 -66.6338 -67.7537 -66.6338 44.3456 0.0349884 -67.7537 0.0349884 73.4995 GPRESSAVG: 678700 53.9599 -79.9852 -79.2253 -59.4513 39.9212 -1.84203 -67.0619 -8.95965 73.7679 ENERGY: 678700 2897.6334 12606.1874 6593.8464 275.4335 -120854.8004 1344.1903 0.0000 0.0000 31781.0531 -65356.4564 309.4791 -65131.9792 -65138.5000 310.8486 206.1802 243.2787 457632.3004 55.8422 55.8830 PRESSURE: 678750 138.708 445.416 26.4029 445.416 -27.8126 -87.7199 26.4029 -87.7199 51.0369 GPRESSURE: 678750 182.282 431.47 40.868 230.421 8.77441 -136.319 80.2204 -186.809 56.7566 PRESSAVG: 678750 8.5039 75.8731 -56.2309 75.8731 26.4561 4.15227 -56.2309 4.15227 40.3764 GPRESSAVG: 678750 6.03623 79.7413 -49.6232 78.4139 18.7879 9.24493 -58.8192 -3.43407 43.0383 ENERGY: 678750 2900.3654 12503.2616 6508.6847 273.0347 -120864.9561 1302.8182 0.0000 0.0000 32049.5848 -65327.2066 312.0941 -65105.5188 -65104.3879 310.5736 53.9775 82.6042 458591.2849 25.1121 22.6208 PRESSURE: 678800 256.784 -48.24 -13.199 -48.24 -251.022 -41.0236 -13.199 -41.0236 -229.267 GPRESSURE: 678800 337.285 51.7474 -62.3479 23.3719 -215.052 -70.1371 36.3074 -83.318 -247.479 PRESSAVG: 678800 70.3406 -0.0866618 -49.9005 -0.0866618 85.1511 43.9921 -49.9005 43.9922 -31.8462 GPRESSAVG: 678800 65.0994 1.11858 -54.1161 2.12684 92.4547 36.917 -42.9793 47.592 -35.9986 ENERGY: 678800 2950.4205 12374.1064 6563.3290 282.9876 -121026.4177 1422.9431 0.0000 0.0000 32056.0521 -65376.5790 312.1570 -65155.2632 -65149.0689 311.4237 -74.5016 -41.7487 459227.1746 41.2152 40.5185 PRESSURE: 678850 -500.83 -205.433 -300.782 -205.433 -554.178 219.11 -300.782 219.11 -482.518 GPRESSURE: 678850 -413.226 -372.004 -301.329 -300.76 -627.368 189.391 -379.778 276.61 -401.836 PRESSAVG: 678850 -45.9788 -14.0783 13.6611 -14.0783 -45.7642 -4.21976 13.6611 -4.21976 28.6047 GPRESSAVG: 678850 -49.484 -12.5298 17.3447 -16.453 -49.802 2.63303 9.88641 -2.23106 36.716 ENERGY: 678850 2926.8033 12394.1627 6543.9691 265.1194 -120554.0015 1181.2556 0.0000 0.0000 31902.3049 -65340.3866 310.6599 -65116.1903 -65120.1242 310.2786 -512.5086 -480.8097 460486.9688 -21.0461 -20.8566 PRESSURE: 678900 258.521 -118.545 -127.749 -118.545 -315.72 104.001 -127.749 104.001 -504.125 GPRESSURE: 678900 274.455 -20.6168 -54.4536 -100.818 -257.449 113.826 -55.3436 42.1748 -549.747 PRESSAVG: 678900 -7.65072 30.204 -76.9751 30.204 68.109 84.4526 -76.9751 84.4526 52.7495 GPRESSAVG: 678900 -0.488682 23.7031 -78.662 25.2923 68.8467 76.8772 -78.1491 87.1412 36.9236 ENERGY: 678900 2948.2538 12542.6650 6566.5922 258.8799 -121042.1926 1637.4198 0.0000 0.0000 31842.4434 -65245.9385 310.0769 -65018.5084 -65032.8833 311.3087 -187.1079 -177.5804 460457.1867 37.7359 35.0939 PRESSURE: 678950 419.962 28.3561 -141.884 28.3561 105.977 30.6642 -141.884 30.6642 218.004 GPRESSURE: 678950 402.14 -43.8589 -54.9162 -24.4278 174.564 -28.7899 -136.961 233.398 224.277 PRESSAVG: 678950 -68.3478 -26.6251 38.6728 -26.6251 -147.964 73.8905 38.6728 73.8905 10.6822 GPRESSAVG: 678950 -73.7885 -23.8988 34.3687 -25.0164 -136.341 67.1204 33.2704 75.5956 2.48697 ENERGY: 678950 2827.9003 12684.2186 6537.1174 255.3409 -120939.4758 1527.7474 0.0000 0.0000 31841.4413 -65265.7099 310.0672 -65036.3682 -65055.9810 310.8285 247.9812 266.9937 459859.2669 -68.5433 -69.2142 PRESSURE: 679000 203.004 109.472 -201.144 109.472 -410.638 174.062 -201.144 174.062 150.939 GPRESSURE: 679000 275.292 132.069 -230.336 106.573 -366.595 223.216 -86.4857 205.759 130.848 PRESSAVG: 679000 142.109 89.474 -254.998 89.474 -19.5809 215.217 -254.998 215.217 120.23 GPRESSAVG: 679000 138.064 85.6048 -235.437 85.7357 -23.8439 216.367 -244.626 222.692 132.449 TIMING: 679000 CPU: 5004.05, 0.0287798/step Wall: 5004.05, 0.0287798/step, 0.58359 hours remaining, 81747 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: 679000 2882.0460 12429.1636 6539.9597 262.8441 -121043.1611 1660.3441 0.0000 0.0000 31941.8925 -65326.9111 311.0454 -65105.4099 -65098.0853 310.5770 -18.8981 13.1817 460165.3818 80.9192 82.2231 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 679000 WRITING COORDINATES TO DCD FILE AT STEP 679000 WRITING COORDINATES TO RESTART FILE AT STEP 679000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 679000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 679050 564.623 38.8754 -24.3677 38.8754 195.538 356.41 -24.3677 356.41 -173.392 GPRESSURE: 679050 543 44.1405 -217.084 87.1063 192.535 264.595 50.7521 301.65 -118.924 PRESSAVG: 679050 -19.7026 -59.0398 -26.3749 -59.0398 -93.5471 181.584 -26.3749 181.584 19.7303 GPRESSAVG: 679050 -16.3115 -53.5881 -27.6908 -55.517 -88.0451 178.27 -23.7127 167.136 10.5904 ENERGY: 679050 2884.9693 12467.2611 6532.3705 240.6163 -121053.4685 1507.7127 0.0000 0.0000 31987.6751 -65432.8634 311.4912 -65210.9565 -65206.2762 310.0610 195.5896 205.5370 460543.3985 -31.1731 -31.2554 PRESSURE: 679100 13.3515 -252.732 -172.517 -252.732 -425.299 -58.9728 -172.517 -58.9728 -90.8843 GPRESSURE: 679100 -0.286759 -156.469 -224.351 -232.376 -320.622 -52.269 -170.691 -96.5444 -112.04 PRESSAVG: 679100 -22.19 59.1353 -17.2618 59.1353 -124.31 43.1062 -17.2618 43.1062 -58.6638 GPRESSAVG: 679100 -19.0417 58.9886 -17.8739 66.212 -129.333 50.4447 -21.2882 46.5248 -51.7592 ENERGY: 679100 2912.8128 12459.1037 6592.9780 274.5871 -120802.7395 1310.5070 0.0000 0.0000 31864.3531 -65388.3978 310.2903 -65166.8864 -65162.6815 309.7818 -167.6105 -144.3160 460271.5494 -68.3881 -66.7113 PRESSURE: 679150 175.889 208.025 -242.503 208.025 344.673 55.3082 -242.503 55.3082 863.899 GPRESSURE: 679150 217.609 159.527 -227.39 161.883 416.514 180.322 -78.5847 -58.8999 830.516 PRESSAVG: 679150 39.5248 -25.7976 -31.5643 -25.7976 32.4864 12.7248 -31.5643 12.7248 61.7096 GPRESSAVG: 679150 28.8828 -24.9416 -27.472 -35.7928 32.9443 6.94577 -20.9539 10.9548 67.8188 ENERGY: 679150 2882.2155 12344.8233 6604.0181 257.0193 -121069.6991 1608.4020 0.0000 0.0000 31951.5978 -65421.6230 311.1399 -65199.7858 -65194.1345 310.4209 461.4871 488.2130 458982.0502 44.5736 43.2153 PRESSURE: 679200 -107.911 -31.9242 -33.8374 -31.9242 406.906 229.408 -33.8374 229.408 -68.9276 GPRESSURE: 679200 17.0653 -37.7025 -68.9048 13.6928 373.606 311.92 27.0692 174.096 -152.836 PRESSAVG: 679200 -67.4579 -70.3927 10.0192 -70.3927 9.75987 158.543 10.0192 158.543 -53.2639 GPRESSAVG: 679200 -57.9668 -69.451 11.1264 -69.2437 9.85542 162.424 9.69853 157.355 -58.6106 ENERGY: 679200 2873.1141 12494.1625 6593.0195 264.2394 -121208.8187 1642.7988 0.0000 0.0000 31935.7513 -65405.7331 310.9856 -65180.5934 -65186.2188 310.9753 76.6894 79.2785 459241.4331 -36.9873 -35.5740 PRESSURE: 679250 -14.44 -52.074 0.11492 -52.074 -81.8151 103.346 0.11492 103.346 36.2424 GPRESSURE: 679250 -70.1627 -3.54168 -9.40121 -35.4028 -68.5543 136.847 -137.24 -95.2561 162.066 PRESSAVG: 679250 34.4255 -9.06854 -90.7952 -9.06854 -22.5459 16.8051 -90.7952 16.8051 71.3104 GPRESSAVG: 679250 40.0276 -5.73323 -99.6233 -8.54179 -24.7283 16.6576 -91.2646 24.5151 68.079 ENERGY: 679250 2869.9038 12508.8805 6619.6063 253.8632 -120936.6529 1360.0168 0.0000 0.0000 31833.9609 -65490.4212 309.9943 -65267.4033 -65267.3279 310.0654 -20.0042 7.7828 459994.3692 27.7300 27.7928 PRESSURE: 679300 -406.025 105.88 177.394 105.88 -497.025 124.975 177.394 124.975 207.361 GPRESSURE: 679300 -382.594 143.07 271.528 133.085 -376.008 202.041 172.167 -61.8189 122.264 PRESSAVG: 679300 -45.0048 5.94858 36.1445 5.94858 25.4035 11.4593 36.1445 11.4593 -12.2784 GPRESSAVG: 679300 -44.9985 14.2356 43.228 14.4387 13.4348 21.3578 29.1929 -13.8358 -4.9256 ENERGY: 679300 2902.5056 12532.3322 6557.3986 284.6258 -120744.2997 1334.3943 0.0000 0.0000 31813.2786 -65319.7647 309.7929 -65099.6626 -65090.1069 309.7994 -231.8961 -212.1129 460613.9525 -10.6266 -12.1631 PRESSURE: 679350 -414.332 182.049 37.9586 182.049 -132.497 4.50706 37.9586 4.50706 -179.365 GPRESSURE: 679350 -386.315 228.143 -13.104 192.489 -113.454 -30.4376 -70.0965 1.20907 -176.422 PRESSAVG: 679350 32.8864 -7.18315 -39.8405 -7.18315 -14.8665 4.4798 -39.8405 4.4798 -45.3747 GPRESSAVG: 679350 37.3091 -7.47725 -37.9316 -12.3318 -8.36697 -2.4017 -28.5987 24.5315 -52.9858 ENERGY: 679350 2990.6544 12427.9066 6578.2731 258.3950 -120812.3896 1258.7510 0.0000 0.0000 31963.0935 -65335.3160 311.2518 -65113.0132 -65111.4943 309.9011 -242.0646 -225.3967 459218.9885 -9.1183 -8.0146 PRESSURE: 679400 111.218 316.092 148.794 316.092 614.566 -42.103 148.794 -42.103 -210.751 GPRESSURE: 679400 113.527 196.586 150.943 231.644 468.913 34.1921 222.215 -191.229 -61.8444 PRESSAVG: 679400 1.19993 -60.7738 122.961 -60.7738 12.0078 -45.0695 122.961 -45.0695 -11.8085 GPRESSAVG: 679400 -4.56728 -56.1352 112.923 -57.893 4.64054 -37.4108 118.362 -47.3289 2.31823 ENERGY: 679400 2894.1896 12566.9062 6551.5048 254.7884 -121203.7009 1490.9353 0.0000 0.0000 32052.6195 -65392.7571 312.1236 -65169.5560 -65168.5574 310.6815 171.6776 173.5317 457781.5701 0.4664 0.7972 PRESSURE: 679450 -9.78223 231.123 -58.957 231.123 -41.5498 108.597 -58.957 108.597 239.907 GPRESSURE: 679450 46.297 118.486 -88.6541 148.21 83.8287 176.841 -87.751 63.7337 158.237 PRESSAVG: 679450 4.05693 52.4563 7.13115 52.4563 47.0831 42.5224 7.13115 42.5224 -29.7851 GPRESSAVG: 679450 12.4413 43.5079 11.2381 47.7369 47.3118 30.0456 -0.485426 43.444 -38.1798 ENERGY: 679450 2945.9950 12528.3179 6590.7174 278.1230 -120956.0141 1370.3056 0.0000 0.0000 31857.8012 -65384.7540 310.2265 -65163.5244 -65156.7720 309.9060 62.8584 96.1208 458040.0864 7.1183 7.1911 PRESSURE: 679500 -1.41847 -451.234 208.401 -451.234 -131.356 -191.049 208.401 -191.049 -356.379 GPRESSURE: 679500 66.2812 -361.221 274.923 -368.022 -158.339 -154.633 218.53 -98.3056 -312.614 PRESSAVG: 679500 115.536 -96.626 12.0891 -96.626 -52.327 108.099 12.0891 108.099 -111.407 GPRESSAVG: 679500 113.086 -94.1073 14.1481 -98.3444 -52.875 115.323 7.85509 108.288 -106.947 TIMING: 679500 CPU: 5018.34, 0.0285778/step Wall: 5018.34, 0.0285778/step, 0.575525 hours remaining, 81672 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: 679500 2887.4504 12494.0139 6562.8120 267.4361 -120910.9607 1355.3137 0.0000 0.0000 31851.0753 -65492.8594 310.1610 -65270.0203 -65270.1407 310.5695 -163.0510 -134.8906 458715.4279 -16.0659 -15.5789 PRESSURE: 679550 -20.5545 247.255 553.401 247.255 -255.633 112.802 553.401 112.802 -75.237 GPRESSURE: 679550 -79.041 261.928 481.611 188.866 -133.334 174.724 415.45 201.372 -154.993 PRESSAVG: 679550 -104.861 51.8628 144.285 51.8628 10.813 -63.2732 144.285 -63.2732 9.71382 GPRESSAVG: 679550 -103.754 53.3759 138.344 71.1352 11.1717 -62.8031 147.912 -61.7759 6.83833 ENERGY: 679550 2932.4725 12328.2195 6554.1709 285.7149 -120929.2932 1349.5014 0.0000 0.0000 31890.5313 -65588.6828 310.5452 -65365.0697 -65367.8396 310.4393 -117.1415 -122.4560 459263.7353 -28.1115 -28.5813 PRESSURE: 679600 33.7113 188.772 106.169 188.772 283.105 16.3627 106.169 16.3627 181.56 GPRESSURE: 679600 56.4325 190.858 84.5213 91.4516 221.247 -126.03 138.582 19.2586 325.118 PRESSAVG: 679600 40.4971 -21.8115 -82.9224 -21.8115 109.117 -9.85277 -82.9224 -9.85277 103.487 GPRESSAVG: 679600 40.5748 -22.4364 -78.4864 -31.3895 115.225 -24.4841 -81.4667 -5.48139 96.3278 ENERGY: 679600 2971.1158 12505.1254 6530.9194 266.2181 -121081.4836 1521.3561 0.0000 0.0000 31704.9002 -65581.8486 308.7376 -65357.5075 -65368.4382 309.4607 166.1255 200.9324 459341.8497 84.3672 84.0424 PRESSURE: 679650 -590.043 14.0187 240.975 14.0187 22.1565 -126.738 240.975 -126.738 -264.324 GPRESSURE: 679650 -574.754 -115.276 314.472 -97.9056 35.3884 -115.408 53.1947 6.73679 -189.149 PRESSAVG: 679650 68.2546 144.224 48.4336 144.224 -19.5581 -21.6377 48.4336 -21.6377 -118.774 GPRESSAVG: 679650 71.7833 141.803 48.6826 147.216 -21.1377 -7.5449 46.8941 -19.4581 -119.162 ENERGY: 679650 2908.9864 12454.4651 6618.5197 289.5458 -120984.6936 1367.9149 0.0000 0.0000 31779.1375 -65566.1242 309.4605 -65340.8755 -65354.9564 310.7032 -277.4034 -242.8382 459985.1331 -23.3592 -22.8389 PRESSURE: 679700 179.13 -37.4442 39.0323 -37.4442 -2.14772 -146.898 39.0323 -146.898 69.8074 GPRESSURE: 679700 208.175 -58.7511 -139.933 -46.3687 5.36787 -296.113 5.51864 -167.627 74.1895 PRESSAVG: 679700 -37.2634 -44.1299 127.123 -44.1299 45.535 121.43 127.123 121.43 -49.03 GPRESSAVG: 679700 -35.8683 -40.3936 127.95 -44.3373 45.4255 115.522 133.982 119.891 -53.7401 ENERGY: 679700 2905.3604 12529.6388 6565.4678 267.8055 -121246.8962 1554.4312 0.0000 0.0000 31920.8692 -65503.3233 310.8406 -65276.4978 -65293.5673 310.8130 82.2631 95.9107 460031.6176 -13.5861 -14.7276 PRESSURE: 679750 -199.361 52.0173 184.763 52.0173 -166.499 91.5841 184.763 91.5841 181.019 GPRESSURE: 679750 -174.325 -110.441 195.834 40.2404 -159.9 2.52606 110.661 131.167 218.414 PRESSAVG: 679750 -44.6822 40.5111 77.0314 40.5111 -19.7505 99.7417 77.0314 99.7417 75.8389 GPRESSAVG: 679750 -49.4099 43.9669 61.8792 43.0049 -21.3469 94.8692 67.315 102.279 76.0783 ENERGY: 679750 2898.4610 12460.3934 6576.6437 261.9057 -120807.6581 1525.3330 0.0000 0.0000 31645.4307 -65439.4907 308.1585 -65220.6205 -65209.6712 310.1225 -61.6138 -38.6036 460678.5034 3.8020 1.7738 PRESSURE: 679800 -102.73 10.7651 123.106 10.7651 45.7607 506.829 123.106 506.829 330.783 GPRESSURE: 679800 -43.7151 -12.7069 249.665 83.7166 189.459 513.434 128.399 468.848 277.454 PRESSAVG: 679800 48.3989 -17.5636 111.069 -17.5636 11.0395 205.232 111.069 205.232 -53.2411 GPRESSAVG: 679800 42.4467 -19.7694 126.233 -13.1408 15.023 218.939 100.44 200.948 -58.0243 ENERGY: 679800 2871.8969 12409.0826 6511.5180 253.1305 -121065.7502 1462.5551 0.0000 0.0000 31983.7342 -65573.8328 311.4528 -65353.6676 -65346.9278 309.7098 91.2714 141.0658 460528.8921 2.0658 -0.1849 PRESSURE: 679850 102.097 -121.156 114.483 -121.156 -244.651 213.55 114.483 213.55 19.4453 GPRESSURE: 679850 221.466 8.97472 168.568 -118.049 -358.095 258.32 119.135 145.471 43.2167 PRESSAVG: 679850 -71.4184 35.4436 -0.960225 35.4436 42.2224 29.7786 -0.960225 29.7786 8.60587 GPRESSAVG: 679850 -62.5795 34.0545 -8.9495 27.2575 36.1118 29.1147 10.7463 42.6344 0.969022 ENERGY: 679850 2889.8714 12422.5512 6599.4619 257.1624 -121041.1987 1527.4193 0.0000 0.0000 31840.7518 -65503.9808 310.0605 -65281.2618 -65284.5286 310.1814 -41.0362 -31.1375 460883.0490 -6.8634 -8.4996 PRESSURE: 679900 120.322 -239.915 -11.6513 -239.915 161.016 -286.422 -11.6513 -286.422 48.5497 GPRESSURE: 679900 142.546 -169.475 -87.9193 -216.201 237.414 -212.988 50.9055 -240.85 20.1982 PRESSAVG: 679900 16.0396 -104.578 36.4244 -104.578 80.8573 52.1447 36.4244 52.1447 30.7654 GPRESSAVG: 679900 13.5334 -96.0346 40.4769 -85.4681 82.7498 58.0035 28.2889 45.9478 36.2765 ENERGY: 679900 2847.2533 12360.4681 6513.0758 242.3150 -120735.9501 1352.3350 0.0000 0.0000 31920.1274 -65500.3755 310.8334 -65284.3095 -65263.7990 309.4759 109.9625 133.3861 460969.8287 42.5541 44.1866 PRESSURE: 679950 258.372 -54.137 27.3988 -54.137 215.974 -135.278 27.3988 -135.278 296.557 GPRESSURE: 679950 391.37 -16.6539 70.3159 -171.219 209.407 -140.433 21.429 -118.782 209.015 PRESSAVG: 679950 2.14661 83.1972 112.599 83.1972 -22.4164 -92.4499 112.599 -92.4499 29.3888 GPRESSAVG: 679950 -0.970664 72.5808 109.678 70.6923 -13.8532 -95.0446 120.065 -87.924 24.0921 ENERGY: 679950 2882.1074 12470.2538 6532.6546 271.7750 -121229.2129 1664.2770 0.0000 0.0000 31738.1819 -65669.9631 309.0617 -65446.9247 -65448.5154 309.7634 256.9675 269.9311 460204.4069 3.0397 3.0894 WRITING COORDINATES TO DCD FILE AT STEP 680000 WRITING COORDINATES TO RESTART FILE AT STEP 680000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 680000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 680000 110.922 -31.2271 -109.305 -31.2271 -181.327 -194.332 -109.305 -194.332 -223.89 GPRESSURE: 680000 93.9218 106.968 -131.31 75.0078 -102.27 -223.049 -128.435 -150.573 -152.926 PRESSAVG: 680000 75.5994 -85.3964 111.969 -85.3964 61.8473 66.377 111.969 66.377 -69.4884 GPRESSAVG: 680000 71.9432 -71.797 111.633 -84.8713 61.6695 63.137 106.344 64.5095 -62.9179 TIMING: 680000 CPU: 5032.68, 0.0286773/step Wall: 5032.68, 0.0286773/step, 0.573546 hours remaining, 81730 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: 680000 2919.0669 12419.3984 6511.8371 256.0579 -121109.4662 1495.6163 0.0000 0.0000 31751.7610 -65755.7286 309.1939 -65531.8518 -65541.6790 308.9180 -98.0985 -53.7580 459791.3190 22.6528 23.5650 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 680000 PRESSURE: 680050 -181.415 188.597 221.662 188.597 185.866 409.714 221.662 409.714 -174.466 GPRESSURE: 680050 -69.975 87.1884 77.0048 -23.6243 32.1964 259.126 261.074 246.811 -92.8634 PRESSAVG: 680050 38.5896 141.295 94.5848 141.295 -97.3448 71.6543 94.5848 71.6543 -4.89908 GPRESSAVG: 680050 32.4754 129.58 101.135 140.64 -103.011 81.8229 92.0573 57.1604 9.05469 ENERGY: 680050 2900.3285 12393.5316 6551.1563 284.3485 -121008.8697 1505.9950 0.0000 0.0000 31671.6629 -65701.8468 308.4139 -65481.8050 -65479.2357 309.0567 -56.6717 -43.5473 459441.8788 -21.2181 -20.4937 PRESSURE: 680100 193.612 251.845 -114.033 251.845 -1.62756 -90.079 -114.033 -90.079 58.9993 GPRESSURE: 680100 233.593 310.452 -180.249 184.33 42.0799 51.3051 -41.2145 -146.886 33.1643 PRESSAVG: 680100 24.9906 49.7942 104.241 49.7942 -5.06643 -5.35152 104.241 -5.35152 137.551 GPRESSAVG: 680100 32.6883 56.081 96.2751 43.0546 -6.11737 -17.701 120.808 -9.10837 135.778 ENERGY: 680100 2866.9369 12629.2256 6532.0073 271.0293 -121099.5731 1390.1210 0.0000 0.0000 31592.3549 -65817.8981 307.6416 -65595.6941 -65598.2004 308.3977 83.6614 102.9458 459299.9217 52.4917 54.1163 PRESSURE: 680150 -528.73 -158.145 -421.798 -158.145 -512.822 306.566 -421.798 306.566 -354.405 GPRESSURE: 680150 -660.398 -37.0507 -447.673 -208.009 -433.868 350.942 -354.026 290.891 -205.851 PRESSAVG: 680150 -0.675269 28.2006 -51.4109 28.2006 24.7661 -47.0882 -51.4109 -47.0882 18.5922 GPRESSAVG: 680150 -1.50552 29.1053 -42.4981 34.6623 33.2354 -41.4023 -54.7258 -36.7192 10.3765 ENERGY: 680150 2924.3043 12406.9589 6515.3575 264.8960 -120919.5315 1310.3801 0.0000 0.0000 31786.2011 -65711.4337 309.5293 -65490.3712 -65488.7655 309.7631 -465.3191 -433.3725 460023.8925 14.2277 14.0354 PRESSURE: 680200 -12.1377 262.127 -86.4565 262.127 -385.992 55.9731 -86.4565 55.9731 102.801 GPRESSURE: 680200 47.2159 107.34 -36.2784 194.051 -354.904 114.146 -77.312 55.4254 110.362 PRESSAVG: 680200 -59.7438 47.2197 -144.182 47.2197 -168.656 114.367 -144.182 114.367 -42.7965 GPRESSAVG: 680200 -59.5443 38.5296 -149.291 44.892 -166.924 105.377 -138.014 111.915 -39.8013 ENERGY: 680200 2871.5072 12517.5338 6615.0577 267.7198 -120948.8790 1251.3468 0.0000 0.0000 31714.2738 -65711.4398 308.8289 -65488.7688 -65491.2120 309.8218 -98.4428 -65.7753 459981.6798 -90.3987 -88.7567 PRESSURE: 680250 407.609 121.85 95.8286 121.85 278.069 104.645 95.8286 104.645 630.919 GPRESSURE: 680250 388.836 53.9001 124.254 162.022 249.206 48.4637 31.9484 -49.319 722.446 PRESSAVG: 680250 -24.213 20.8752 14.4912 20.8752 -10.191 -13.9183 14.4912 -13.9183 -71.802 GPRESSAVG: 680250 -15.5183 25.238 16.6889 18.1719 -9.3481 -15.1549 9.47144 -16.277 -74.4469 ENERGY: 680250 2860.8978 12478.6408 6591.6363 271.8051 -121418.9113 1616.8840 0.0000 0.0000 31872.6462 -65726.4011 310.3711 -65504.4463 -65505.6944 309.4487 438.8657 453.4960 457981.3594 -35.4020 -33.1044 PRESSURE: 680300 -438.439 54.4075 -80.7154 54.4075 -542.847 286.752 -80.7154 286.752 -53.265 GPRESSURE: 680300 -496.953 161.352 31.5136 -107.129 -388.104 140.87 -189.702 198.019 -49.7045 PRESSAVG: 680300 -13.4517 11.0643 -13.6405 11.0643 -17.1489 9.12417 -13.6405 9.12417 -22.0576 GPRESSAVG: 680300 -26.314 1.54857 -8.42829 8.52434 -14.9124 6.52246 -6.88675 5.13811 -15.4166 ENERGY: 680300 2943.7521 12408.2099 6630.7377 298.6673 -121000.3720 1328.4103 0.0000 0.0000 31608.9113 -65781.6835 307.8028 -65561.5763 -65560.3538 309.6571 -344.8503 -311.5871 459201.9723 -17.5527 -18.8810 PRESSURE: 680350 -13.7229 339.888 31.8139 339.888 -148.581 277.12 31.8139 277.12 34.0113 GPRESSURE: 680350 24.0543 183.27 -79.0475 323.561 -128.179 244.786 97.2056 174.388 40.5083 PRESSAVG: 680350 29.4528 16.0257 -16.2994 16.0257 44.7453 62.4197 -16.2994 62.4197 65.2101 GPRESSAVG: 680350 37.9588 15.3461 -16.7092 19.1783 46.3595 55.5334 -19.6754 74.4518 55.2158 ENERGY: 680350 2919.1572 12442.6984 6566.6455 245.7293 -121034.9786 1274.0497 0.0000 0.0000 31743.5956 -65843.1030 309.1144 -65615.4956 -65640.6466 308.7875 -42.7642 -21.2054 458569.6463 46.4694 46.5114 PRESSURE: 680400 -311.142 287.34 -93.2492 287.34 -105.972 89.0466 -93.2492 89.0466 -297.735 GPRESSURE: 680400 -427.326 260.117 -0.243153 305.38 -33.2284 30.5074 -35.8961 123.978 -163.838 PRESSAVG: 680400 83.6557 120.115 20.1158 120.115 -22.5936 93.3665 20.1158 93.3665 59.8865 GPRESSAVG: 680400 86.4597 127.472 19.4556 114.642 -25.5195 98.6051 25.9441 89.0028 66.4727 ENERGY: 680400 2818.7541 12431.3381 6603.2354 268.3817 -121124.0460 1207.3985 0.0000 0.0000 31728.3986 -66066.5396 308.9664 -65847.3228 -65842.1386 308.5923 -238.2827 -208.1311 457613.2183 40.3162 42.4710 PRESSURE: 680450 -667.139 -137.492 -159.025 -137.492 -290.024 72.2841 -159.025 72.2841 -193.852 GPRESSURE: 680450 -671.061 -208.008 -134.296 -113.82 -250.859 135.621 93.8264 164.573 -94.4896 PRESSAVG: 680450 17.389 33.7833 -84.6443 33.7833 -43.1655 100.876 -84.6443 100.876 18.8849 GPRESSAVG: 680450 20.1214 22.3508 -72.9938 43.2296 -43.2239 103.231 -87.6853 96.999 24.4613 ENERGY: 680450 2894.0199 12357.7308 6629.4916 268.2087 -121142.3751 1326.6474 0.0000 0.0000 31668.3944 -65997.8824 308.3821 -65774.2325 -65786.7974 308.4814 -383.6719 -338.8033 459373.8369 -2.2972 0.4529 PRESSURE: 680500 319.394 -271.798 -123.081 -271.798 592.222 -158.596 -123.081 -158.596 433.575 GPRESSURE: 680500 326.601 -257.718 -100.855 -136.845 541.425 -109.465 -129.931 -138.896 556.598 PRESSAVG: 680500 -33.7411 -78.7811 -11.2018 -78.7811 80.095 71.9311 -11.2018 71.9311 105.841 GPRESSAVG: 680500 -26.0532 -74.7993 -22.0387 -73.6264 82.8972 66.1504 -19.9622 78.7872 102.484 TIMING: 680500 CPU: 5046.98, 0.0285918/step Wall: 5046.98, 0.0285918/step, 0.567865 hours remaining, 81690 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: 680500 2879.3240 12301.5300 6568.0623 265.0396 -121060.4119 1424.4436 0.0000 0.0000 31696.2270 -65925.7852 308.6531 -65703.2908 -65712.8723 308.8258 448.3969 474.8744 459005.4568 50.7315 53.1092 PRESSURE: 680550 -491.555 -30.1109 183.498 -30.1109 -198.858 226.266 183.498 226.266 407.535 GPRESSURE: 680550 -486.206 -40.9772 162.316 -97.7107 -153.992 186.682 100.857 74.3586 421.58 PRESSAVG: 680550 14.958 -85.9864 -31.2748 -85.9864 -36.1959 123.121 -31.2748 123.121 -148.242 GPRESSAVG: 680550 1.97352 -87.4163 -34.6577 -85.4657 -36.7447 120.296 -29.1806 120.77 -140.167 ENERGY: 680550 2861.9245 12393.3769 6613.1211 260.3806 -120992.7097 1188.2768 0.0000 0.0000 31756.4963 -65919.1336 309.2400 -65699.0979 -65699.5465 308.1072 -94.2926 -72.8727 458759.8344 -56.4932 -58.3128 PRESSURE: 680600 -111.938 261.152 -42.8226 261.152 83.2406 -99.1215 -42.8226 -99.1215 133.323 GPRESSURE: 680600 -111.467 175.568 -91.5997 193.889 122.278 -23.1736 -109.946 -203.102 159.283 PRESSAVG: 680600 29.0434 39.5175 -14.5154 39.5175 14.6426 38.5785 -14.5154 38.5785 24.6562 GPRESSAVG: 680600 42.1106 40.6537 -8.17807 42.1386 7.81115 42.1201 -11.9361 38.7093 22.5789 ENERGY: 680600 2856.1359 12329.3203 6575.3409 277.1906 -121442.4984 1597.9568 0.0000 0.0000 31903.6946 -65902.8592 310.6734 -65680.2749 -65689.3482 308.9821 34.8750 56.6982 458312.8421 22.7807 24.1669 PRESSURE: 680650 -6.27629 -381.453 173.328 -381.453 297.345 -345.024 173.328 -345.024 -56.7474 GPRESSURE: 680650 24.5621 -325.144 133.359 -241.784 264.823 -493.114 139.396 -220.127 20.6538 PRESSAVG: 680650 -2.98685 38.0489 -23.1859 38.0489 58.9287 -17.1312 -23.1859 -17.1312 43.2568 GPRESSAVG: 680650 -6.11049 43.585 -18.9909 32.5077 59.7851 -17.7673 -13.4332 -6.56484 50.405 ENERGY: 680650 2852.7994 12395.0066 6566.6168 258.4552 -121156.0428 1388.1147 0.0000 0.0000 31782.5904 -65912.4598 309.4941 -65694.3657 -65687.7330 308.9952 78.1071 103.3462 457803.7580 33.0662 34.6932 PRESSURE: 680700 259.328 195.198 133.858 195.198 -185.3 -145.13 133.858 -145.13 -30.538 GPRESSURE: 680700 247.7 111.016 190.979 159.45 -61.3405 -100.12 78.0571 -195.53 -64.1902 PRESSAVG: 680700 -76.2996 -14.1485 1.44304 -14.1485 -9.60187 -60.0477 1.44304 -60.0477 -41.8748 GPRESSAVG: 680700 -91.0535 -13.3421 4.50262 -9.15166 4.78024 -69.6928 -0.267432 -60.9597 -44.3533 ENERGY: 680700 2831.5089 12389.1294 6543.3083 263.5062 -121276.1687 1535.0739 0.0000 0.0000 31725.3817 -65988.2603 308.9370 -65766.6056 -65770.3531 308.9089 14.4969 40.7232 457559.3165 -42.5921 -43.5422 PRESSURE: 680750 74.6313 -24.2581 -321.366 -24.2581 383.573 199.937 -321.366 199.937 -18.8026 GPRESSURE: 680750 175.791 -71.8268 -295.705 -48.7992 348.394 242.086 -241.15 189.118 -3.06395 PRESSAVG: 680750 25.8633 53.4263 -57.7798 53.4263 -15.0904 70.3415 -57.7798 70.3415 -117.233 GPRESSAVG: 680750 35.2877 48.0446 -61.5572 66.0213 -21.4919 74.2406 -57.6287 61.4488 -119.496 ENERGY: 680750 2863.4040 12461.1278 6592.6508 255.7092 -121190.1943 1511.4291 0.0000 0.0000 31598.5827 -65907.2907 307.7023 -65688.8107 -65681.7978 308.4193 146.4671 173.7069 458239.2073 -35.4866 -35.2335 PRESSURE: 680800 -134.776 19.8919 -250.584 19.8919 337.755 -23.5017 -250.584 -23.5017 -135.455 GPRESSURE: 680800 -153.701 187.139 -255.252 -43.5351 437.484 57.4183 -235.273 -71.0775 -137.633 PRESSAVG: 680800 -19.7664 114.597 -47.31 114.597 -106.553 -56.0632 -47.31 -56.0632 -0.251166 GPRESSAVG: 680800 -25.1822 108.442 -42.5805 103.664 -110.893 -51.9736 -32.3785 -60.2654 0.11678 ENERGY: 680800 2885.4898 12271.4166 6581.6173 261.8573 -120761.3674 1180.4199 0.0000 0.0000 31649.0339 -65931.5328 308.1936 -65710.1765 -65713.8396 308.5740 22.5080 48.7164 458978.1628 -42.1902 -45.3196 PRESSURE: 680850 117.505 147.578 -164.052 147.578 -337.77 107.907 -164.052 107.907 -4.87662 GPRESSURE: 680850 149.024 208.693 -119.039 51.3374 -386.852 110.274 -227.461 146.656 82.9598 PRESSAVG: 680850 -8.46746 147.765 -100.81 147.765 -79.904 21.6802 -100.81 21.6802 -110.36 GPRESSAVG: 680850 -12.2454 156.306 -95.5076 158.789 -71.1548 13.5032 -104.542 22.0392 -117.315 ENERGY: 680850 2809.9304 12468.2250 6574.3734 291.4447 -121376.8236 1615.1346 0.0000 0.0000 31648.4924 -65969.2231 308.1883 -65747.5481 -65756.7233 307.9247 -75.0474 -51.6230 459023.3135 -66.2439 -66.9050 PRESSURE: 680900 324.376 -95.3225 -152.407 -95.3225 204.469 28.3584 -152.407 28.3584 337.651 GPRESSURE: 680900 473.794 -140.799 -159.097 -196.565 186.978 158.506 -103.495 217.743 250.264 PRESSAVG: 680900 16.6416 6.9609 -38.0781 6.9609 7.81552 -15.283 -38.0781 -15.283 -14.2684 GPRESSAVG: 680900 21.6658 -7.12222 -37.5996 -11.8856 -1.85616 -0.688828 -47.7266 -14.9668 -14.4779 ENERGY: 680900 2880.3138 12409.8276 6543.9072 267.8882 -121248.6740 1414.9264 0.0000 0.0000 31740.1748 -65991.6360 309.0811 -65770.0049 -65775.3620 308.9276 288.8321 303.6787 458879.1688 3.3962 1.7773 PRESSURE: 680950 -99.0013 -56.197 107.732 -56.197 396.376 -108.561 107.732 -108.561 -150.62 GPRESSURE: 680950 -1.27896 -55.9795 123.019 -53.2376 333.069 -173.459 -28.9618 -93.1211 -125.4 PRESSAVG: 680950 33.5119 -2.14304 21.8232 -2.14304 -31.2768 -35.8541 21.8232 -35.8541 5.64353 GPRESSAVG: 680950 42.8865 3.60655 15.8707 5.73395 -32.5194 -37.0178 30.1686 -37.4763 7.50913 ENERGY: 680950 2884.4232 12445.7693 6527.5568 249.2440 -121401.1836 1627.4501 0.0000 0.0000 31641.8014 -66024.9389 308.1231 -65806.1190 -65799.5857 307.9329 48.9180 68.7965 458581.6573 2.6262 5.9587 PRESSURE: 681000 -310.066 -16.4962 88.2293 -16.4962 -356.695 -92.2858 88.2293 -92.2858 -466.553 GPRESSURE: 681000 -360.051 3.7046 150.154 -5.37744 -274.224 -158.972 -1.83328 76.8938 -473.348 PRESSAVG: 681000 -38.0216 79.2388 -9.9494 79.2388 55.8807 -6.35046 -9.9494 -6.35046 40.3828 GPRESSAVG: 681000 -51.9547 75.6954 -9.90571 83.3165 61.5428 -9.31646 -7.01783 0.85369 41.5884 TIMING: 681000 CPU: 5061.21, 0.028457/step Wall: 5061.21, 0.028457/step, 0.561235 hours remaining, 81775 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: 681000 2878.9889 12440.6699 6537.7356 271.2911 -121037.1114 1307.0890 0.0000 0.0000 31600.5465 -66000.7904 307.7214 -65779.7168 -65781.6924 308.2985 -377.7714 -369.2079 459289.2657 19.4140 17.0588 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 681000 WRITING COORDINATES TO DCD FILE AT STEP 681000 WRITING COORDINATES TO RESTART FILE AT STEP 681000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 681000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 681050 36.2196 145.046 -261.55 145.046 -70.7848 -99.6203 -261.55 -99.6203 110.535 GPRESSURE: 681050 164.504 212.952 -141.761 90.2916 -73.7454 -153.464 -389.156 -55.5582 53.8992 PRESSAVG: 681050 -126.783 16.6103 1.51774 16.6103 -64.6931 -42.4702 1.51774 -42.4702 -78.5333 GPRESSAVG: 681050 -117.001 15.9672 6.50738 20.1307 -66.7139 -34.9817 -9.7493 -46.7493 -81.7736 ENERGY: 681050 2839.7034 12304.0553 6554.6541 281.8237 -121062.4629 1451.6153 0.0000 0.0000 31674.5623 -65956.0488 308.4421 -65738.6183 -65726.7305 308.4092 25.3232 48.2193 458978.9165 -90.0031 -88.4962 PRESSURE: 681100 -573.633 208.907 225.404 208.907 239.229 -117.275 225.404 -117.275 192.243 GPRESSURE: 681100 -485.587 173.421 133.184 298.698 192.94 -93.9025 176.835 -143.913 266.118 PRESSAVG: 681100 -0.0211602 114.594 -21.1035 114.594 11.399 -13.3706 -21.1035 -13.3706 116.092 GPRESSAVG: 681100 -2.78361 111.19 -18.347 110.96 11.6627 -22.7521 -21.7369 -10.0522 120.114 ENERGY: 681100 2885.1651 12317.4962 6491.7357 275.7722 -121350.3203 1535.2908 0.0000 0.0000 31924.6666 -65920.1938 310.8776 -65699.5009 -65696.8157 308.5380 -47.3870 -8.8431 458632.0618 42.4898 42.9977 PRESSURE: 681150 -190.335 -49.3428 28.229 -49.3428 -78.6313 404.979 28.229 404.979 -173.66 GPRESSURE: 681150 -111.808 165.453 101.67 -58.3662 -135.557 396.356 -7.83941 351.92 -113.195 PRESSAVG: 681150 34.3689 24.1644 43.3821 24.1644 50.0401 104.008 43.3821 104.008 36.4159 GPRESSAVG: 681150 26.2228 35.0505 33.1358 17.8339 51.6157 105.851 35.6966 99.8005 38.0538 ENERGY: 681150 2838.6314 12410.4647 6547.1067 272.2446 -120938.4043 1302.8411 0.0000 0.0000 31650.3457 -65916.7700 308.2063 -65695.2572 -65696.7100 308.5288 -147.5423 -120.1867 459348.0517 40.2750 38.6308 PRESSURE: 681200 227.689 -145.373 281.554 -145.373 170.767 89.1022 281.554 89.1022 -61.4807 GPRESSURE: 681200 192.08 -172.92 252.781 -22.2633 149.554 108.521 260.703 21.3498 59.1911 PRESSAVG: 681200 -28.0372 -2.40848 -119.118 -2.40848 -55.4268 50.8145 -119.118 50.8145 -32.0283 GPRESSAVG: 681200 -17.3191 -2.8175 -127.27 -3.62676 -60.1313 46.9256 -98.0341 61.2127 -34.6558 ENERGY: 681200 2845.9342 12541.5605 6477.0392 260.7367 -121069.5110 1468.8098 0.0000 0.0000 31529.8858 -65945.5448 307.0333 -65727.8708 -65713.1381 307.8911 112.3248 133.6087 458716.1206 -38.4974 -37.3687 PRESSURE: 681250 421.224 199.05 57.8584 199.05 83.1073 207.132 57.8584 207.132 -23.0814 GPRESSURE: 681250 385.323 257.157 26.2292 171.748 161.803 179.432 -107.036 279.953 31.5183 PRESSAVG: 681250 12.9628 110.228 58.0698 110.228 -32.8118 67.2095 58.0698 67.2095 20.3332 GPRESSAVG: 681250 13.4027 109.112 68.0387 110.945 -33.4086 59.3531 44.9861 66.7503 16.1393 ENERGY: 681250 2889.8426 12470.3327 6466.3716 258.1663 -121267.3582 1686.3728 0.0000 0.0000 31654.2068 -65842.0654 308.2439 -65622.3238 -65617.7714 308.0894 160.4165 192.8816 458532.7431 0.1614 -1.2889 PRESSURE: 681300 -551.859 125.473 152.303 125.473 -145.705 116.125 152.303 116.125 -143.468 GPRESSURE: 681300 -560.679 57.3942 131.309 47.9905 -34.6997 41.7016 112.788 198.526 -104.765 PRESSAVG: 681300 36.9744 -1.26516 1.81073 -1.26516 -1.12506 48.6617 1.81073 48.6617 -54.515 GPRESSAVG: 681300 33.7824 -10.5758 0.527654 6.65482 2.51959 48.6684 5.29495 46.4693 -53.9226 ENERGY: 681300 2812.9089 12307.2059 6505.1396 255.0752 -120859.6138 1278.8256 0.0000 0.0000 31646.2605 -66054.1981 308.1665 -65833.4891 -65831.5318 307.8811 -280.3439 -233.3813 460206.6523 -6.2219 -5.8735 PRESSURE: 681350 193.435 96.5291 12.5887 96.5291 545.819 72.828 12.5887 72.828 190.721 GPRESSURE: 681350 192.196 21.0766 -38.037 137.502 462.286 37.214 -40.4042 117.042 225.534 PRESSAVG: 681350 -94.2874 70.7715 107.766 70.7715 -39.9197 50.1034 107.766 50.1034 78.6377 GPRESSAVG: 681350 -105.476 63.8818 102.207 68.2368 -36.1318 47.4521 100.304 55.0114 77.4752 ENERGY: 681350 2862.3102 12387.4568 6556.8979 271.4340 -121485.0215 1579.0836 0.0000 0.0000 31572.2071 -66255.6318 307.4454 -66036.1526 -66029.6291 306.7462 309.9918 293.3386 459156.5001 -18.5232 -21.3775 PRESSURE: 681400 318.669 -72.4191 -93.2355 -72.4191 20.3815 -59.7673 -93.2355 -59.7673 4.40808 GPRESSURE: 681400 358.445 -131.352 -150.598 63.9664 132.003 40.931 -63.8869 -29.2471 -64.4549 PRESSAVG: 681400 52.9082 74.6661 -41.3663 74.6661 -40.8128 110.88 -41.3663 110.88 -24.1131 GPRESSAVG: 681400 50.7881 81.377 -41.8186 69.8951 -50.1529 105.107 -31.8988 108.827 -19.5715 ENERGY: 681400 2828.4852 12372.7173 6526.5898 270.0457 -121354.2138 1607.3001 0.0000 0.0000 31588.2763 -66160.7994 307.6019 -65937.5697 -65951.5506 307.3766 114.4862 141.9976 460092.5527 -4.0059 -6.3121 PRESSURE: 681450 -384.854 425.254 -1.5082 425.254 115.694 13.2867 -1.5082 13.2867 140.019 GPRESSURE: 681450 -391.297 302.721 64.6396 263.848 105.928 43.5692 -72.5761 -99.884 219.653 PRESSAVG: 681450 16.8816 -16.5128 11.045 -16.5128 -32.7979 27.6484 11.045 27.6484 -46.1053 GPRESSAVG: 681450 18.593 -9.38216 14.1995 -20.7222 -32.7015 38.7393 13.8424 14.8264 -45.2365 ENERGY: 681450 2850.3454 12313.9169 6548.8459 243.8087 -121281.6843 1662.8603 0.0000 0.0000 31439.5850 -66222.3220 306.1540 -66000.9443 -66010.6886 306.6421 -43.0470 -21.9054 460610.7228 -20.6739 -19.7817 PRESSURE: 681500 249.72 56.9996 -267.662 56.9996 286.083 75.3334 -267.662 75.3334 -194.227 GPRESSURE: 681500 254.399 -38.3376 -322.724 17.7227 209.601 183.622 -162.743 231.737 -98.3228 PRESSAVG: 681500 0.392091 97.3582 -67.4463 97.3582 38.8868 -18.719 -67.4463 -18.719 21.9428 GPRESSAVG: 681500 -1.54084 97.7971 -72.9051 94.889 35.1526 -12.2925 -58.3005 -19.742 27.433 TIMING: 681500 CPU: 5075.53, 0.0286401/step Wall: 5075.53, 0.0286401/step, 0.560868 hours remaining, 81712 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: 681500 2927.4557 12177.4376 6511.7755 252.4906 -121456.9291 1638.2029 0.0000 0.0000 31660.4218 -66289.1449 308.3044 -66069.5798 -66071.7786 307.2229 113.8584 121.8923 459952.0184 20.4072 20.3482 PRESSURE: 681550 151.52 55.2111 -11.0702 55.2111 -284.678 -2.57514 -11.0702 -2.57514 114.021 GPRESSURE: 681550 233.503 235.428 -99.4715 31.2799 -229.953 73.7345 162.029 -30.264 78.9714 PRESSAVG: 681550 48.6675 15.1031 105.141 15.1031 90.4255 51.3856 105.141 51.3856 58.8965 GPRESSAVG: 681550 53.6639 13.0775 112.461 23.9113 90.3898 44.1882 102.357 54.7606 53.147 ENERGY: 681550 2828.4797 12405.6759 6545.6849 256.8341 -121180.2781 1423.8285 0.0000 0.0000 31481.2050 -66238.5700 306.5593 -66014.7136 -66033.7798 307.1531 -6.3790 27.5071 459272.4270 65.9965 65.7336 PRESSURE: 681600 158.715 231.25 -81.7135 231.25 -386.851 109.328 -81.7135 109.328 -422.673 GPRESSURE: 681600 198.586 293.58 -101.642 115.464 -273.106 45.3298 -45.0498 217.998 -519.505 PRESSAVG: 681600 -8.8976 104.293 77.3922 104.293 -1.69224 -3.22462 77.3922 -3.22462 -87.8962 GPRESSAVG: 681600 -8.69166 101.737 79.071 103.98 1.95581 -8.81949 79.5366 -6.01989 -88.4456 ENERGY: 681600 2846.6662 12356.4013 6557.4501 263.3673 -121230.1258 1562.7314 0.0000 0.0000 31401.4364 -66242.0730 305.7825 -66019.7381 -66032.3321 306.2622 -216.9363 -198.0083 459914.7615 -32.8287 -31.7271 PRESSURE: 681650 -134.934 202.994 77.8633 202.994 495.071 44.3715 77.8633 44.3715 182.698 GPRESSURE: 681650 -48.0927 149.583 243.251 304.024 483.817 14.9618 226.682 38.0139 204.748 PRESSAVG: 681650 -9.34293 43.6115 14.8454 43.6115 74.7655 -66.8223 14.8454 -66.8223 -15.4087 GPRESSAVG: 681650 -7.99762 41.4938 20.2742 48.463 70.7654 -67.3044 17.7698 -60.7099 -9.50178 ENERGY: 681650 2820.2690 12323.3340 6524.4443 262.4738 -121409.6249 1495.7068 0.0000 0.0000 31733.3677 -66250.0294 309.0148 -66029.9822 -66031.0140 307.2324 180.9454 213.4906 459420.2068 16.6713 17.7553 PRESSURE: 681700 -90.5583 168.801 12.2645 168.801 67.7081 147.322 12.2645 147.322 -63.1207 GPRESSURE: 681700 -27.6671 134.883 -36.0255 136.893 33.8304 136.08 30.0184 51.3049 -72.9914 PRESSAVG: 681700 -47.0105 18.2604 83.5957 18.2604 -148.886 -22.9656 83.5957 -22.9656 69.2226 GPRESSAVG: 681700 -45.0828 23.3568 83.8734 0.945181 -148.346 -30.387 80.3748 -38.5114 68.8412 ENERGY: 681700 2885.5754 12264.7275 6597.5533 250.9579 -121306.6082 1529.4385 0.0000 0.0000 31654.6620 -66123.6936 308.2484 -65905.8037 -65899.1482 307.2148 -28.6570 -22.2760 458856.6171 -42.2246 -41.5291 PRESSURE: 681750 171.349 184.179 41.4874 184.179 416.41 -261.881 41.4874 -261.881 362.05 GPRESSURE: 681750 164.769 193.061 -60.2741 228.178 274.878 -265.528 -36.9611 -300.932 599.723 PRESSAVG: 681750 58.1137 87.6402 101.082 87.6402 32.1666 -44.781 101.082 -44.781 31.0101 GPRESSAVG: 681750 60.0248 92.2767 88.9328 90.6787 34.5732 -47.5445 106.894 -41.982 29.7306 ENERGY: 681750 2792.1434 12338.8158 6539.4487 256.7296 -121439.1609 1566.0314 0.0000 0.0000 31867.4308 -66078.5612 310.3203 -65856.4327 -65865.0780 308.3954 316.6030 346.4568 458419.8049 40.4301 41.4429 PRESSURE: 681800 -55.2733 18.3716 -185.693 18.3716 -578.159 -218.43 -185.693 -218.43 225.421 GPRESSURE: 681800 3.13091 -10.7792 -25.2343 107.221 -428.91 -220.438 -68.1628 -202.992 133.058 PRESSAVG: 681800 22.9443 16.6903 -18.7373 16.6903 -47.5446 -131.598 -18.7373 -131.598 70.1745 GPRESSAVG: 681800 22.9749 8.0857 -12.9823 32.0363 -50.9255 -120.288 -30.6859 -132.058 69.3708 ENERGY: 681800 2903.5649 12416.6038 6550.8824 251.0597 -121236.0827 1409.3259 0.0000 0.0000 31703.2714 -66001.3746 308.7217 -65779.8236 -65785.4441 308.8745 -136.0037 -97.5737 458605.8743 15.1914 13.8067 PRESSURE: 681850 -302.796 118.623 -149.547 118.623 -206.392 22.0938 -149.547 22.0938 89.6023 GPRESSURE: 681850 -247.473 136.287 -19.3617 129.764 -248.589 -108.784 -37.5519 -9.21344 167.511 PRESSAVG: 681850 62.5055 -22.6301 -53.6268 -22.6301 -78.4779 -114.128 -53.6268 -114.128 -55.9495 GPRESSAVG: 681850 56.6025 -16.0097 -48.9338 -30.2631 -75.2612 -122.43 -44.7609 -106.389 -51.1296 ENERGY: 681850 2927.4167 12408.3394 6557.7182 258.7172 -121026.7382 1255.3150 0.0000 0.0000 31739.1327 -65880.0989 309.0709 -65659.5022 -65657.8161 308.8072 -139.8617 -109.5170 458526.5523 -23.9740 -23.2628 PRESSURE: 681900 265.383 -39.8067 128.02 -39.8067 446.885 -322.048 128.02 -322.048 388.066 GPRESSURE: 681900 292.69 -19.7952 88.9492 -179.091 460.812 -273.652 90.1706 -312.583 401.037 PRESSAVG: 681900 -60.4933 85.8458 44.8275 85.8458 -38.7771 33.8376 44.8275 33.8376 -27.9533 GPRESSAVG: 681900 -58.1324 84.5109 50.2704 78.2555 -36.8612 37.4023 46.4849 23.2689 -29.4561 ENERGY: 681900 2883.0253 12393.8495 6499.5628 268.5023 -121152.2011 1647.5157 0.0000 0.0000 31703.4975 -65756.2480 308.7239 -65534.8639 -65536.2215 308.9389 366.7781 384.8462 458415.3242 -42.4079 -41.4832 PRESSURE: 681950 -64.9927 -257.751 117.215 -257.751 -35.2101 -236.512 117.215 -236.512 21.6239 GPRESSURE: 681950 16.9335 -225.508 117.073 -165.516 -61.7546 -295.03 154.524 -20.9125 34.9713 PRESSAVG: 681950 44.899 22.0372 -18.0753 22.0372 105 20.8029 -18.0753 20.8029 53.1876 GPRESSAVG: 681950 52.5668 16.3763 -13.741 33.7907 102.49 25.9167 -19.7396 13.7435 47.7771 ENERGY: 681950 2899.1644 12489.7851 6552.5219 279.7429 -121357.5378 1639.7349 0.0000 0.0000 31542.3072 -65954.2814 307.1543 -65729.9022 -65738.4202 309.0416 -26.1930 -3.2832 458128.7776 67.6956 67.6115 WRITING COORDINATES TO DCD FILE AT STEP 682000 WRITING COORDINATES TO RESTART FILE AT STEP 682000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 682000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 682000 -118.141 119.093 -6.98064 119.093 300.484 -113.662 -6.98064 -113.662 102.419 GPRESSURE: 682000 -169.388 44.3221 -21.1721 80.7916 464.404 -135.684 -56.2231 -57.6751 104.474 PRESSAVG: 682000 -48.206 9.52619 24.4659 9.52619 39.3136 -20.2319 24.4659 -20.2319 -45.805 GPRESSAVG: 682000 -51.6613 24.1443 15.6149 2.48647 37.8303 -22.114 29.2893 -0.295503 -43.3807 TIMING: 682000 CPU: 5089.78, 0.0285016/step Wall: 5089.78, 0.0285016/step, 0.554197 hours remaining, 81733 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: 682000 2904.0155 12253.4101 6545.5796 259.3890 -120942.0881 1329.4421 0.0000 0.0000 31676.2923 -65973.9595 308.4590 -65754.4687 -65746.0165 308.2805 94.9210 133.1637 458592.4418 -18.2325 -19.0706 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 682000 PRESSURE: 682050 -66.7448 210.597 -115.001 210.597 -363.369 5.72697 -115.001 5.72697 -267.167 GPRESSURE: 682050 -35.8451 243.514 -120.156 202.374 -305.466 -19.9982 -192.828 -103.309 -250.98 PRESSAVG: 682050 -58.4736 109.415 -75.61 109.415 23.2276 90.6165 -75.61 90.6165 23.9412 GPRESSAVG: 682050 -57.6069 106.824 -72.2234 101.848 20.7149 85.3885 -76.2809 85.3261 19.3236 ENERGY: 682050 2942.6324 12370.1950 6523.4924 254.4249 -121078.0054 1468.9626 0.0000 0.0000 31477.1792 -66041.1189 306.5201 -65816.8329 -65827.9229 307.7345 -232.4267 -197.4306 458295.1887 -3.7682 -5.8561 PRESSURE: 682100 -56.7377 -134.211 138.976 -134.211 183.896 45.956 138.976 45.956 -408.42 GPRESSURE: 682100 23.4689 -69.164 176.894 -6.3362 252.6 -36.9511 139.432 36.8361 -438.911 PRESSAVG: 682100 -44.8943 97.4744 60.2729 97.4744 74.5217 -53.9008 60.2729 -53.9008 -11.0514 GPRESSAVG: 682100 -49.0921 95.0587 56.8508 104.446 71.7715 -62.4621 62.8459 -56.9518 -4.49669 ENERGY: 682100 2856.9467 12314.8168 6563.8123 261.9455 -120978.1221 1345.8675 0.0000 0.0000 31583.7542 -66050.9792 307.5579 -65829.0872 -65833.7881 306.9364 -93.7538 -54.2808 458443.8288 6.1920 6.0609 PRESSURE: 682150 229.47 -21.5447 -132.72 -21.5447 -163.296 1.42692 -132.72 1.42692 -156.755 GPRESSURE: 682150 139.396 -191.014 33.9808 47.5641 -63.5054 -9.95554 -149.676 163.177 -56.9919 PRESSAVG: 682150 -2.13479 11.5405 1.42985 11.5405 57.621 88.9651 1.42985 88.9651 -17.1023 GPRESSAVG: 682150 0.819075 5.22652 6.65862 7.73469 59.8026 100.7 -1.69198 93.282 -20.1204 ENERGY: 682150 2902.9740 12393.5136 6511.6002 272.1755 -121380.2394 1492.9125 0.0000 0.0000 31777.4920 -66029.5716 309.4445 -65808.0261 -65808.3434 308.3766 -30.1940 6.2995 457542.0764 12.7946 13.5004 PRESSURE: 682200 -396.535 18.0445 27.7968 18.0445 40.2102 329.513 27.7968 329.513 16.2916 GPRESSURE: 682200 -216.275 -7.96788 -15.7717 -54.65 -32.9121 143.642 -81.5977 298.779 -6.1997 PRESSAVG: 682200 2.86895 -13.9791 24.0595 -13.9791 62.7869 72.1816 24.0595 72.1816 24.8102 GPRESSAVG: 682200 -1.12097 -9.47403 25.1684 -15.1922 64.2254 78.3415 10.8848 63.1498 23.2471 ENERGY: 682200 2918.3040 12572.5670 6554.5882 281.3607 -121125.5517 1412.1673 0.0000 0.0000 31354.8257 -66031.7387 305.3286 -65809.0977 -65813.5528 308.3086 -113.3444 -85.1291 457693.9090 30.1554 28.7839 PRESSURE: 682250 377.149 237.966 -158.04 237.966 -93.5849 180.01 -158.04 180.01 -286.357 GPRESSURE: 682250 445.441 210.646 -163.622 234.917 -179.006 144.176 -120.967 240.43 -237.938 PRESSAVG: 682250 -117.113 78.9249 -73.5906 78.9249 -3.57626 49.9113 -73.5906 49.9113 -17.604 GPRESSAVG: 682250 -111.243 81.5127 -81.4651 71.8867 -13.9621 39.9357 -58.3465 60.1703 -17.438 ENERGY: 682250 2848.0773 12512.1922 6561.9563 256.1963 -121334.3312 1535.2726 0.0000 0.0000 31556.3473 -66064.2894 307.2910 -65845.2585 -65836.5787 307.3782 -0.9312 9.4993 457975.0414 -46.0978 -47.5477 PRESSURE: 682300 81.3169 109.961 130.535 109.961 281.004 14.0736 130.535 14.0736 278.052 GPRESSURE: 682300 51.9269 57.8585 217.756 146.683 261.5 6.09112 -53.6366 139.47 413.878 PRESSAVG: 682300 -12.5277 61.934 46.967 61.934 32.3321 -70.7608 46.967 -70.7608 27.952 GPRESSAVG: 682300 -21.7572 50.156 42.3441 69.1139 34.9047 -70.4813 36.9838 -75.4525 33.1829 ENERGY: 682300 2869.9864 12278.6268 6552.3358 246.1874 -121247.0985 1467.8769 0.0000 0.0000 31746.9520 -66085.1333 309.1471 -65864.3620 -65859.5747 308.2746 213.4577 242.4349 457991.1368 15.9188 15.4435 PRESSURE: 682350 -571.487 197.518 22.8872 197.518 -68.3116 -162.534 22.8872 -162.534 -176.992 GPRESSURE: 682350 -407.152 224.557 -14.0713 148.803 -149.046 -183.056 -7.50539 -47.9493 -168.997 PRESSAVG: 682350 -50.0019 100.286 -119.301 100.286 27.8635 -36.7513 -119.301 -36.7513 -58.4782 GPRESSAVG: 682350 -42.8994 111.452 -118.166 92.3213 26.8238 -30.1228 -121.74 -38.0737 -60.8379 ENERGY: 682350 2857.1387 12303.2186 6556.2523 275.8297 -121149.6831 1417.2956 0.0000 0.0000 31567.8447 -66172.1036 307.4029 -65956.7822 -65934.8304 307.7058 -272.2636 -241.7315 457997.2806 -26.8722 -25.6378 LDB: TIME 5107.49 LOAD: AVG 2.57886 MAX 2.72242 PROXIES: TOTAL 426 MAXPE 7 MAXPATCH 8 None 0.656129 LDB: TIME 5107.49 LOAD: AVG 2.57886 MAX 2.62707 PROXIES: TOTAL 446 MAXPE 9 MAXPATCH 9 Refine 0.656129 PRESSURE: 682400 -100.606 67.5973 -233.71 67.5973 -274.344 -119.982 -233.71 -119.982 252.347 GPRESSURE: 682400 -67.8364 99.6611 -208.18 164.619 -350.005 -206.133 -385.625 -115.286 331.334 PRESSAVG: 682400 -56.9627 154.912 30.1514 154.912 -19.8997 -94.6435 30.1514 -94.6435 166.444 GPRESSAVG: 682400 -52.3359 146.696 37.3844 155.767 -15.7297 -102.796 40.8781 -98.8715 162.07 ENERGY: 682400 2932.0122 12286.9603 6529.1762 254.3575 -121458.7510 1549.5562 0.0000 0.0000 31787.6511 -66119.0376 309.5434 -65895.8568 -65905.8034 308.3043 -40.8674 -28.8359 457679.0973 29.8606 31.3348 PRESSURE: 682450 6.85997 97.3025 -229.518 97.3025 -36.3194 184.281 -229.518 184.281 885.12 GPRESSURE: 682450 48.8335 98.8665 -284.223 141.213 -40.0672 246.527 -178.35 199.742 934.442 PRESSAVG: 682450 38.7528 60.3258 30.9356 60.3258 36.8355 20.1641 30.9356 20.1641 -49.7599 GPRESSAVG: 682450 26.6424 62.1194 18.0143 58.0382 37.5923 29.1933 29.5909 20.1075 -41.3642 ENERGY: 682450 2827.7303 12397.9127 6616.2534 270.4197 -121296.5601 1554.5794 0.0000 0.0000 31633.7629 -65995.9018 308.0448 -65774.3440 -65778.0357 307.8676 285.2202 314.4028 458709.8620 8.6095 7.6235 PRESSURE: 682500 -113.593 279.959 -291.47 279.959 212.799 553.023 -291.47 553.023 16.7495 GPRESSURE: 682500 -35.599 315.669 -261.873 90.5302 307.038 517.02 -207.061 565.33 -48.7995 PRESSAVG: 682500 56.1657 54.6529 -118.86 54.6529 38.0165 -82.3068 -118.86 -82.3068 24.9251 GPRESSAVG: 682500 59.1452 62.3074 -112.966 58.2888 36.0999 -78.3793 -127.386 -83.4053 17.5612 TIMING: 682500 CPU: 5104.16, 0.0287661/step Wall: 5104.16, 0.0287661/step, 0.555345 hours remaining, 81705 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: 682500 2851.2360 12414.2108 6538.0775 262.6036 -121216.7470 1614.6763 0.0000 0.0000 31461.4793 -66074.4634 306.3672 -65852.8376 -65854.2391 307.8558 38.6518 74.2130 459182.8027 39.7024 37.6021 PRESSURE: 682550 -347.331 -57.948 -61.8619 -57.948 521.522 269.616 -61.8619 269.616 -378.894 GPRESSURE: 682550 -289.383 -63.7994 -81.7691 -50.6976 538.036 225.328 -35.7242 199.755 -308.147 PRESSAVG: 682550 -121.721 -38.88 12.9249 -38.88 62.6154 -44.1827 12.9249 -44.1827 -46.3694 GPRESSAVG: 682550 -117.59 -41.2186 16.1163 -47.6061 69.0042 -57.5041 19.064 -51.035 -49.6364 ENERGY: 682550 2890.8054 12480.0571 6597.1664 246.6420 -121153.6540 1593.3995 0.0000 0.0000 31328.5658 -66017.0178 305.0729 -65793.3253 -65804.9108 307.5279 -68.2343 -19.8312 459198.9479 -35.1582 -32.7409 PRESSURE: 682600 74.6402 -257.038 -114.785 -257.038 -93.2574 164.006 -114.785 164.006 -188.807 GPRESSURE: 682600 157.71 19.2011 -48.472 -187.519 -72.1948 118.195 -110.062 191.219 -181.819 PRESSAVG: 682600 -97.7863 32.965 -29.6481 32.965 -42.6695 103.606 -29.6481 103.606 -52.2244 GPRESSAVG: 682600 -96.2932 40.1516 -32.3307 35.9004 -52.1444 108.017 -22.7427 101.953 -37.8405 ENERGY: 682600 2883.5505 12290.1386 6543.2117 263.2103 -120892.4491 1472.9783 0.0000 0.0000 31681.7524 -65757.6073 308.5122 -65537.0159 -65537.1157 307.5414 -69.1415 -32.1013 458665.9244 -64.2267 -62.0927 PRESSURE: 682650 302.868 191.608 -62.0663 191.608 424.433 95.7976 -62.0663 95.7976 -402.946 GPRESSURE: 682650 347.805 84.3619 -102.576 30.3426 433.302 154.563 10.7999 86.2283 -377.925 PRESSAVG: 682650 125.702 1.7635 -54.6211 1.7635 90.0284 28.0078 -54.6211 28.0078 -24.3542 GPRESSAVG: 682650 121.058 1.44019 -52.7798 -4.99981 99.1323 27.5055 -50.4234 39.0112 -25.9134 ENERGY: 682650 2846.1635 12270.8878 6514.9647 259.7204 -120900.0864 1599.9183 0.0000 0.0000 31756.4045 -65652.0272 309.2391 -65436.6453 -65413.9958 308.9941 108.1184 134.3942 459311.0026 63.7921 64.7591 PRESSURE: 682700 282.477 131.156 -185.096 131.156 137.886 -193.596 -185.096 -193.596 -109.726 GPRESSURE: 682700 300.902 167.316 -289.428 231.335 130.171 -71.6805 -337.847 -110.45 -24.1754 PRESSAVG: 682700 -2.68612 -5.88187 -16.2923 -5.88187 78.9722 -50.5895 -16.2923 -50.5895 25.0789 GPRESSAVG: 682700 -3.25505 5.62239 -15.2152 -10.4713 78.3627 -52.1894 -35.0564 -44.4809 21.15 ENERGY: 682700 2857.4670 12413.4573 6540.1154 268.9509 -121246.2149 1785.5521 0.0000 0.0000 31736.4692 -65644.2030 309.0450 -65421.7736 -65427.7689 308.8508 103.5457 135.6323 459209.2316 33.7883 32.0859 PRESSURE: 682750 183.464 366.645 155.236 366.645 -442.371 -106.826 155.236 -106.826 -283.57 GPRESSURE: 682750 159.054 356.351 268.63 415.919 -440.352 -208.16 106.837 -56.6794 -218.621 PRESSAVG: 682750 51.6704 88.7017 78.8993 88.7017 -149.485 35.8426 78.8993 35.8426 -40.7869 GPRESSAVG: 682750 48.6892 86.9325 80.7933 87.9641 -149.787 40.1054 92.0703 41.1765 -36.9067 ENERGY: 682750 2890.7734 12331.8470 6560.4126 258.2234 -120801.0504 1405.4115 0.0000 0.0000 31803.8745 -65550.5079 309.7014 -65332.8951 -65321.5041 308.8859 -180.8258 -166.6398 460092.6444 -46.2006 -46.0014 PRESSURE: 682800 219.852 -4.51782 261.63 -4.51782 -88.932 -45.479 261.63 -45.479 -72.8511 GPRESSURE: 682800 294.415 67.82 205.476 76.8258 -20.4665 -14.5855 168.35 -131.609 -157.908 PRESSAVG: 682800 89.7064 79.5631 32.4877 79.5631 56.1427 48.4199 32.4877 48.4199 24.3362 GPRESSAVG: 682800 82.5296 64.1931 35.8333 93.9212 61.6383 45.1749 30.2631 44.2495 19.1845 ENERGY: 682800 2879.5752 12288.3721 6611.8539 257.7478 -120894.8314 1454.1432 0.0000 0.0000 31807.3633 -65595.7759 309.7353 -65375.9663 -65370.5753 309.5593 19.3563 38.6804 459705.1444 56.7285 54.4508 PRESSURE: 682850 -205.836 45.948 217.522 45.948 -112.017 -150.036 217.522 -150.036 75.5022 GPRESSURE: 682850 -190.39 80.8559 206.486 0.574388 -36.2735 -176.798 123.29 -175.723 80.8045 PRESSAVG: 682850 -8.95156 40.8732 -36.5353 40.8732 -34.1957 -23.9399 -36.5353 -23.9399 37.3206 GPRESSAVG: 682850 1.01519 44.4353 -31.9651 36.911 -39.6561 -16.0372 -41.2546 -19.8291 35.0389 ENERGY: 682850 2873.4650 12148.2687 6603.6033 277.7115 -120860.3091 1461.6768 0.0000 0.0000 31864.5486 -65631.0353 310.2922 -65412.0936 -65402.2390 309.4928 -80.7838 -48.6196 459854.3958 -1.9422 -1.2007 PRESSURE: 682900 236.359 298.002 -343.736 298.002 -247.285 -275.64 -343.736 -275.64 -4.17894 GPRESSURE: 682900 286.789 164.538 -206.109 248.506 -166.349 -193.572 -284.279 -261.799 -97.31 PRESSAVG: 682900 23.7055 105.16 -43.897 105.16 49.4854 -57.6121 -43.897 -57.6121 33.0021 GPRESSAVG: 682900 17.1327 110.718 -52.2826 94.9355 55.3582 -61.0776 -44.4124 -48.116 32.4397 ENERGY: 682900 2875.0953 12515.2717 6574.8225 262.5665 -121089.4682 1545.9036 0.0000 0.0000 31856.4978 -65459.3108 310.2138 -65238.0510 -65239.2010 309.9245 -5.0347 7.7100 459791.3697 35.3977 34.9768 PRESSURE: 682950 168.162 -213.367 -191.367 -213.367 287.233 -22.1982 -191.367 -22.1982 -288.562 GPRESSURE: 682950 253.804 -139.666 -183.698 20.6075 252.138 -84.2209 -117.387 -167.963 -271.175 PRESSAVG: 682950 -42.5671 61.2727 -2.78931 61.2727 33.5558 -8.72361 -2.78931 -8.72361 -69.0892 GPRESSAVG: 682950 -42.3269 70.8452 9.55256 63.3345 31.8084 -8.72667 -14.418 -9.97488 -67.2953 ENERGY: 682950 2902.4201 12476.5374 6501.6384 244.7383 -121159.6031 1506.2502 0.0000 0.0000 31987.9068 -65540.1119 311.4934 -65317.6400 -65318.6179 310.2691 55.6112 78.2556 459654.4749 -26.0335 -25.9379 WRITING COORDINATES TO DCD FILE AT STEP 683000 WRITING COORDINATES TO RESTART FILE AT STEP 683000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 683000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 683000 -204.658 247.353 -260.319 247.353 -260.635 207.784 -260.319 207.784 38.0085 GPRESSURE: 683000 -229.839 229.255 -132.222 24.345 -180.919 320.458 -265.921 174.423 41.2423 PRESSAVG: 683000 37.8802 136.286 -35.501 136.286 -17.3358 -43.3575 -35.501 -43.3575 -12.378 GPRESSAVG: 683000 41.9963 136.758 -43.2413 131.295 -26.0548 -49.2336 -28.4717 -46.2236 -10.676 TIMING: 683000 CPU: 5118.54, 0.0287498/step Wall: 5118.54, 0.0287498/step, 0.551037 hours remaining, 81721 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: 683000 2914.0893 12442.7241 6578.5009 254.5653 -121143.5923 1567.7446 0.0000 0.0000 31832.0901 -65553.8781 309.9761 -65333.1934 -65328.0909 309.5524 -142.4282 -123.1718 460048.1399 2.7221 1.7552 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 683000 PRESSURE: 683050 12.7914 -159.441 153.9 -159.441 549.612 -156.11 153.9 -156.11 413.077 GPRESSURE: 683050 128.087 -148.097 227.349 -0.159584 528.023 -32.2678 93.841 -149.282 382.098 PRESSAVG: 683050 69.507 9.90587 17.4455 9.90587 -48.718 -3.20307 17.4455 -3.20307 5.34435 GPRESSAVG: 683050 61.0419 8.19823 12.6648 8.52531 -36.5155 5.81983 34.6135 0.692955 1.61273 ENERGY: 683050 2878.0207 12373.8100 6578.7063 260.2992 -121137.2240 1750.0556 0.0000 0.0000 31928.9520 -65367.3803 310.9194 -65146.5663 -65144.7859 310.1812 325.1603 346.0695 459889.3911 8.7111 8.7130 PRESSURE: 683100 -66.2387 60.47 36.7526 60.47 35.6955 136.726 36.7526 136.726 26.0969 GPRESSURE: 683100 24.5532 70.6995 -42.249 67.59 -3.21714 132.865 75.0586 -13.11 -59.1718 PRESSAVG: 683100 64.2399 114.838 122.218 114.838 -9.8854 85.0107 122.218 85.0107 51.7227 GPRESSAVG: 683100 71.9886 105.844 125.982 123.691 -5.84601 83.7829 112.211 90.6278 43.4401 ENERGY: 683100 2836.1001 12562.2508 6639.1711 262.6125 -121129.2956 1573.0252 0.0000 0.0000 31838.5334 -65417.6025 310.0389 -65192.5524 -65203.0946 310.4845 -1.4821 -12.6119 460033.4844 35.3591 36.5276 PRESSURE: 683150 -235.914 -128.416 2.28737 -128.416 -241.451 286.212 2.28737 286.212 -300.327 GPRESSURE: 683150 -225.023 -141.133 -66.0649 -153.87 -204.204 232.627 78.738 248.154 -298.018 PRESSAVG: 683150 36.6117 35.9343 45.4688 35.9343 -32.4759 47.9073 45.4688 47.9073 -80.0123 GPRESSAVG: 683150 32.1856 35.2294 43.6323 21.9212 -38.8596 41.7657 39.2094 45.3546 -71.0749 ENERGY: 683150 2954.6558 12421.9597 6606.0950 268.9847 -120951.8005 1363.1694 0.0000 0.0000 31822.5428 -65514.3932 309.8832 -65290.0998 -65298.2382 309.9246 -259.2307 -242.4149 459798.9017 -25.2922 -25.9163 PRESSURE: 683200 108.135 102.749 300.347 102.749 27.711 -23.8059 300.347 -23.8059 -132.599 GPRESSURE: 683200 84.4886 206.109 223.294 93.9846 149.409 -21.8869 185.511 -54.2471 -157.37 PRESSAVG: 683200 50.8976 -19.8537 35.6093 -19.8537 -15.3312 41.4396 35.6093 41.4396 -40.9417 GPRESSAVG: 683200 48.6103 -12.1692 39.762 -21.4672 -14.7331 46.6923 28.2592 39.8807 -45.7401 ENERGY: 683200 2880.7477 12306.5817 6556.3792 265.1416 -121034.9068 1503.1081 0.0000 0.0000 32108.6022 -65414.3464 312.6688 -65196.1382 -65182.9761 311.1099 1.0826 25.5092 459848.7917 -1.7918 -3.9543 PRESSURE: 683250 -98.6047 -206.471 -200.9 -206.471 -574.178 -38.1624 -200.9 -38.1624 -90.4615 GPRESSURE: 683250 -54.9207 -128.513 -174.23 -280.69 -513.874 16.8995 -42.8396 178.47 -76.7887 PRESSAVG: 683250 -35.8206 -12.1776 19.3905 -12.1776 29.9313 26.8798 19.3905 26.8798 26.5066 GPRESSAVG: 683250 -35.5929 -13.8757 17.0305 -13.3133 39.0266 20.0276 26.5591 33.3446 18.5313 ENERGY: 683250 2920.7878 12478.0950 6565.5449 273.0773 -120926.8097 1336.3166 0.0000 0.0000 31872.7131 -65480.2750 310.3717 -65261.6831 -65248.8536 310.8062 -254.4148 -215.1946 460091.7845 6.8724 7.3217 PRESSURE: 683300 -348.444 -146.4 -30.6414 -146.4 -184.938 94.0709 -30.6414 94.0709 107.762 GPRESSURE: 683300 -278.88 -35.22 -69.6047 -266.281 -170.922 74.7433 -161.836 96.201 101.057 PRESSAVG: 683300 -138.253 -35.6803 -169.398 -35.6803 -75.3949 34.5459 -169.398 34.5459 -11.694 GPRESSAVG: 683300 -137.73 -36.7936 -166.517 -33.0689 -78.8127 30.4611 -162.892 35.8616 -10.5684 ENERGY: 683300 2950.1530 12460.5370 6571.4172 275.4756 -120933.4569 1280.6209 0.0000 0.0000 31857.9848 -65537.2682 310.2283 -65315.2027 -65315.0878 310.4038 -141.8736 -116.2481 460221.9743 -75.1138 -75.7036 PRESSURE: 683350 -93.5218 218.632 -301.777 218.632 -26.4644 188.303 -301.777 188.303 97.6078 GPRESSURE: 683350 -106.374 225.389 -373.613 256.147 16.414 200.066 -235.012 167.919 153.129 PRESSAVG: 683350 72.0351 -89.5646 -31.7809 -89.5646 36.5644 97.3767 -31.7809 97.3767 78.7279 GPRESSAVG: 683350 75.4841 -88.314 -42.3935 -89.772 33.8882 104.549 -24.052 99.5537 84.8782 ENERGY: 683350 2884.7798 12479.7508 6619.5873 269.2697 -121344.6888 1630.4009 0.0000 0.0000 31818.9526 -65641.9478 309.8482 -65419.1307 -65422.7281 310.6328 -7.4595 21.0564 458335.4524 62.4425 64.7502 PRESSURE: 683400 -359.088 73.0875 -203.3 73.0875 188.327 -140.172 -203.3 -140.172 16.0638 GPRESSURE: 683400 -350.624 159.48 -161.092 60.6919 154.113 18.2367 -145.097 -188.124 62.6515 PRESSAVG: 683400 -34.0004 66.5701 -184.914 66.5701 145.073 19.1446 -184.914 19.1446 47.2395 GPRESSAVG: 683400 -33.7318 76.4838 -179.701 78.4691 146.766 12.4556 -190.006 20.1671 40.1097 ENERGY: 683400 2896.4272 12427.8129 6585.5512 263.0152 -120993.8071 1347.3253 0.0000 0.0000 31719.4864 -65754.1888 308.8796 -65529.9788 -65541.4993 310.3118 -51.5658 -44.6198 459104.0456 52.7708 51.0480 PRESSURE: 683450 -326.034 102.583 -112.221 102.583 -283.008 -55.7089 -112.221 -55.7089 -497.806 GPRESSURE: 683450 -183.463 -9.38189 -5.46765 279.415 -263.396 4.83204 -82.0359 26.7563 -484.141 PRESSAVG: 683450 -36.0563 -73.9599 -23.9679 -73.9599 -64.3253 65.0197 -23.9679 65.0197 -37.1992 GPRESSAVG: 683450 -37.2371 -85.825 -21.9033 -77.881 -70.4581 81.9269 -23.402 57.8561 -25.8101 ENERGY: 683450 2807.2486 12578.6722 6589.2372 258.5758 -120998.4317 1338.0940 0.0000 0.0000 31608.8586 -65817.7453 307.8023 -65598.5665 -65591.0863 308.7110 -368.9491 -310.3333 459612.9725 -45.8603 -44.5018 PRESSURE: 683500 276.537 135.369 41.4439 135.369 119.16 67.7366 41.4439 67.7366 606.512 GPRESSURE: 683500 359.863 87.6791 -146.293 278.458 141.592 73.7303 33.4755 -16.1021 554.528 PRESSAVG: 683500 -46.8547 4.28956 -48.6887 4.28956 -14.9857 -160.321 -48.6887 -160.321 -156.69 GPRESSAVG: 683500 -47.6324 19.9743 -44.1895 -1.97126 -15.3327 -165.029 -55.0075 -157.969 -158.15 TIMING: 683500 CPU: 5132.87, 0.0286717/step Wall: 5132.87, 0.0286717/step, 0.545559 hours remaining, 81730 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: 683500 2877.3101 12477.0888 6533.1169 265.4479 -121353.6759 1646.4323 0.0000 0.0000 31583.9439 -65970.3359 307.5597 -65749.0190 -65750.7695 308.7491 334.0698 351.9942 458534.5448 -72.8434 -73.7049 PRESSURE: 683550 121.13 108.781 -169.566 108.781 25.03 241.618 -169.566 241.618 -456.041 GPRESSURE: 683550 91.2167 -103.787 -182.532 200.045 45.7176 251.365 -234.952 183.523 -385.451 PRESSAVG: 683550 49.5697 -14.3404 -132.815 -14.3404 144.164 72.1446 -132.815 72.1446 -22.3959 GPRESSAVG: 683550 35.4192 -18.5467 -139.327 0.30786 146.039 78.0976 -127.355 64.7093 -16.9001 ENERGY: 683550 2869.9149 12310.4649 6556.1562 263.3180 -121008.8987 1201.6451 0.0000 0.0000 31942.2597 -65865.1399 311.0489 -65648.6282 -65635.7498 309.2215 -103.2937 -82.8389 459080.8746 57.1126 54.8527 PRESSURE: 683600 425.496 -99.4086 24.9236 -99.4086 143.143 -249.161 24.9236 -249.161 179.05 GPRESSURE: 683600 434.391 -189.821 -44.409 -109.427 203.401 -285.836 -3.23786 -296.26 154.776 PRESSAVG: 683600 57.464 -49.455 50.2986 -49.455 38.5954 -76.5163 50.2986 -76.5163 -60.3284 GPRESSAVG: 683600 65.2171 -55.4443 53.2731 -59.4337 31.2692 -84.3427 53.2318 -68.3093 -59.9365 ENERGY: 683600 2844.9138 12410.0364 6537.1305 261.8235 -121170.1945 1504.1833 0.0000 0.0000 31696.6734 -65915.4336 308.6575 -65692.5893 -65701.4284 308.9900 249.2297 264.1896 458845.2101 11.9103 12.1832 PRESSURE: 683650 -276.758 39.3924 -114.939 39.3924 204.053 -290.635 -114.939 -290.635 161.477 GPRESSURE: 683650 -144.712 -71.0335 -64.2995 70.7588 282.321 -325.427 -176.37 -315.941 55.7659 PRESSAVG: 683650 -114.551 -33.9671 -0.730702 -33.9671 -18.3639 -29.6009 -0.730702 -29.6009 53.8076 GPRESSAVG: 683650 -113.384 -35.949 -3.26284 -30.1779 -14.4904 -31.9677 -4.13356 -26.7422 46.8554 ENERGY: 683650 2807.6534 12396.2509 6560.9201 260.7763 -121028.8504 1248.5039 0.0000 0.0000 31763.7633 -65990.9825 309.3108 -65772.1510 -65768.2123 308.6768 29.5906 64.4585 458700.0401 -26.3692 -27.0064 PRESSURE: 683700 239.519 -146.018 35.1994 -146.018 540.379 111.287 35.1994 111.287 -275.044 GPRESSURE: 683700 260.303 -54.2238 101.291 -97.2827 517.924 204.571 -14.5052 81.765 -197.092 PRESSAVG: 683700 99.0368 2.60825 14.1528 2.60825 40.1647 -75.6761 14.1528 -75.6761 -30.3543 GPRESSAVG: 683700 96.3679 13.6679 8.13785 8.88844 36.9791 -79.7034 14.3171 -74.4097 -19.5341 ENERGY: 683700 2838.1863 12354.0242 6554.3561 260.4584 -121284.2649 1606.0732 0.0000 0.0000 31723.6863 -65947.4804 308.9205 -65725.4623 -65733.5513 309.2146 168.2848 193.7117 457951.5075 36.2824 37.9377 PRESSURE: 683750 305.827 190.073 -255.661 190.073 7.48754 288.847 -255.661 288.847 160.647 GPRESSURE: 683750 216.511 87.959 -169.69 106.774 129.889 239.514 -276.356 164.382 153.799 PRESSAVG: 683750 -87.6528 69.1688 -122.413 69.1688 98.7164 -12.475 -122.413 -12.475 7.33049 GPRESSAVG: 683750 -83.5167 57.2467 -122.672 56.6659 98.5058 -12.4276 -123.341 -11.1989 8.05944 ENERGY: 683750 2857.3032 12477.5607 6524.6778 239.6927 -120950.5549 1329.7768 0.0000 0.0000 31705.4272 -65816.1166 308.7427 -65594.3075 -65600.9156 308.3331 157.9870 166.7333 459578.5024 6.1314 7.6828 PRESSURE: 683800 -4.39613 2.17085 53.143 2.17085 -306.38 3.59091 53.143 3.59091 -234.241 GPRESSURE: 683800 74.4018 152.391 7.56676 20.3035 -283.436 206.11 -49.2283 124.687 -271.099 PRESSAVG: 683800 119.913 -102.794 -28.7429 -102.794 20.1535 9.93886 -28.7429 9.93886 43.8659 GPRESSAVG: 683800 114.077 -96.6884 -37.7608 -111.472 23.1433 8.66601 -36.2551 10.8224 45.2391 ENERGY: 683800 2944.9481 12541.0241 6566.1855 274.6080 -121065.7376 1258.5687 0.0000 0.0000 31786.1528 -65694.2504 309.5288 -65474.2092 -65471.3385 310.2592 -181.6723 -160.0445 458633.6515 61.3109 60.8198 PRESSURE: 683850 -171.78 -282.418 -166.881 -282.418 -151.23 -105.003 -166.881 -105.003 -250.623 GPRESSURE: 683850 -92.6591 -322.971 -125.321 -388.961 -163.301 -54.2812 -164.15 56.9407 -298.006 PRESSAVG: 683850 -24.3624 -75.6258 -25.2217 -75.6258 8.14318 129.823 -25.2217 129.823 -13.3295 GPRESSAVG: 683850 -15.2339 -62.0978 -23.7548 -75.6696 0.16135 134.506 -17.2124 129.709 -16.2984 ENERGY: 683850 2882.9673 12649.5592 6514.3291 267.5382 -120703.7281 1182.3657 0.0000 0.0000 31590.8425 -65616.1262 307.6269 -65393.0944 -65403.5822 310.0805 -191.2110 -184.6554 459423.5687 -9.8496 -10.4570 PRESSURE: 683900 317.911 -159.464 -103.088 -159.464 -201.526 142.684 -103.088 142.684 -66.4276 GPRESSURE: 683900 355.49 -230.997 -99.8633 -237.271 -94.4092 112.358 -90.8234 114.858 -109.412 PRESSAVG: 683900 -51.3359 -148.224 -68.5756 -148.224 97.8167 -74.0678 -68.5756 -74.0678 -87.5863 GPRESSAVG: 683900 -51.0502 -153.509 -70.9644 -147.964 92.2416 -74.1517 -65.3566 -67.1588 -79.4052 ENERGY: 683900 2873.0423 12522.4382 6517.5697 254.2783 -121164.3179 1552.0507 0.0000 0.0000 31957.6633 -65487.2754 311.1989 -65266.1957 -65268.2182 309.5494 16.6523 50.5563 459172.5355 -13.7018 -12.7379 PRESSURE: 683950 -52.665 18.9651 -214.96 18.9651 -34.698 274.362 -214.96 274.362 45.6608 GPRESSURE: 683950 70.3719 22.2848 -239.406 91.4711 -51.4502 154.552 -228.024 265.2 -43.0413 PRESSAVG: 683950 69.8566 -54.1466 -44.1645 -54.1466 -64.8496 -18.3672 -44.1645 -18.3672 82.7023 GPRESSAVG: 683950 68.9411 -59.8935 -32.2232 -46.9112 -54.7717 -18.8134 -54.373 -30.4088 76.8558 ENERGY: 683950 2813.2743 12552.1898 6550.0390 262.5414 -120675.9722 1187.9320 0.0000 0.0000 31826.4587 -65483.5369 309.9213 -65264.7025 -65258.5333 310.7056 -13.9007 -8.0399 459310.1802 29.2365 30.3417 WRITING COORDINATES TO DCD FILE AT STEP 684000 WRITING COORDINATES TO RESTART FILE AT STEP 684000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 684000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 684000 302.531 237.515 -93.6806 237.515 30.1131 238.91 -93.6806 238.91 -149.266 GPRESSURE: 684000 390.584 272.726 -90.8476 158.75 11.0746 264.306 -201.357 129.624 -121.303 PRESSAVG: 684000 26.6856 -6.5831 58.6819 -6.5831 56.5807 49.2268 58.6819 49.2268 -50.4553 GPRESSAVG: 684000 34.0843 -13.5531 51.4807 -11.2036 44.8516 47.8565 67.778 57.3433 -42.826 TIMING: 684000 CPU: 5147.47, 0.0291972/step Wall: 5147.47, 0.0291972/step, 0.551503 hours remaining, 81728 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: 684000 2906.1132 12487.8709 6534.2586 274.6753 -121321.0393 1730.7263 0.0000 0.0000 31992.3188 -65395.0761 311.5364 -65176.9125 -65166.0246 310.4284 61.1260 93.4519 458381.8625 10.9370 12.0366 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 684000 PRESSURE: 684050 -39.6693 331.44 93.1758 331.44 -417.251 -33.7 93.1758 -33.7 -546.472 GPRESSURE: 684050 -95.8918 464.847 146.189 235.91 -301.753 41.3832 64.9027 -20.7474 -578.185 PRESSAVG: 684050 15.0922 47.8843 -0.227365 47.8843 -68.6067 -17.4534 -0.227365 -17.4534 8.38625 GPRESSAVG: 684050 12.5292 59.3534 3.07725 45.2035 -64.4633 -19.4783 -15.745 -10.4494 4.46427 ENERGY: 684050 2897.6333 12408.1761 6555.5316 279.1536 -120717.1043 1384.3546 0.0000 0.0000 31789.3487 -65402.9063 309.5599 -65178.5639 -65189.6440 310.5222 -334.4641 -325.2766 459797.9473 -15.0427 -15.8233 PRESSURE: 684100 -31.767 112.598 24.5051 112.598 26.6124 53.6611 24.5051 53.6611 13.423 GPRESSURE: 684100 123.02 72.4923 -42.2034 241.554 -14.1577 124.779 -155.358 108.531 -12.088 PRESSAVG: 684100 23.811 156.259 -147.749 156.259 -55.4071 81.3674 -147.749 81.3674 -12.1087 GPRESSAVG: 684100 21.1697 154.104 -162.375 149.956 -57.2801 95.3284 -131.232 75.7096 -11.8877 ENERGY: 684100 2879.7873 12383.7511 6592.3659 299.3089 -120997.0455 1546.1745 0.0000 0.0000 31986.9115 -65308.7462 311.4838 -65084.5720 -65095.8933 310.5716 2.7561 32.2580 459967.1214 -14.5683 -15.9994 PRESSURE: 684150 -374.64 186.584 84.3472 186.584 -85.1612 -26.8342 84.3472 -26.8342 310.648 GPRESSURE: 684150 -296.315 274.238 75.3282 152.752 -124.369 49.3764 71.8608 68.4764 376.337 PRESSAVG: 684150 -91.6414 23.9768 -3.87167 23.9768 86.8148 4.89253 -3.87167 4.89253 90.6777 GPRESSAVG: 684150 -89.0685 24.4462 -7.29652 43.82 80.6385 -3.57519 -25.493 10.4916 95.566 ENERGY: 684150 2847.8866 12446.6485 6595.5354 285.7867 -120748.5260 1350.9821 0.0000 0.0000 31878.4209 -65343.2658 310.4273 -65123.9556 -65115.7242 310.6886 -49.7178 -14.7823 459144.2593 28.6170 29.0453 PRESSURE: 684200 -406.179 -431.601 -281.992 -431.601 -33.4621 -273.267 -281.992 -273.267 216.06 GPRESSURE: 684200 -460.013 -401.934 -284.729 -368.389 152.713 -289.703 -185.23 -239.683 230.278 PRESSAVG: 684200 25.3985 -34.6401 -53.9543 -34.6401 -80.128 80.705 -53.9543 80.705 49.1819 GPRESSAVG: 684200 16.9368 -29.9483 -50.6122 -35.1408 -70.2763 75.238 -45.113 83.7972 46.2408 ENERGY: 684200 2885.4802 12369.5407 6501.9695 262.8482 -120543.3694 1284.2248 0.0000 0.0000 32015.1270 -65224.1790 311.7585 -65004.3218 -64996.9785 310.2180 -74.5270 -25.6741 459451.9916 -1.8492 -2.3662 PRESSURE: 684250 196.738 223.463 254.596 223.463 -40.4742 -159.43 254.596 -159.43 459.288 GPRESSURE: 684250 223.928 162.808 340.513 174.925 17.5537 -247.845 35.6038 -171.424 433.16 PRESSAVG: 684250 -85.2395 35.1386 73.9073 35.1386 -27.0927 -36.1287 73.9073 -36.1287 -84.5186 GPRESSAVG: 684250 -85.7517 37.3455 70.3603 19.9801 -26.1436 -35.1998 70.3915 -39.9619 -87.4853 ENERGY: 684250 2881.0357 12451.3130 6634.6612 281.1597 -120793.5651 1302.5309 0.0000 0.0000 32026.6563 -65216.2084 311.8708 -64993.2531 -64997.6204 310.6121 205.1840 224.8804 458633.2516 -65.6169 -66.4602 PRESSURE: 684300 -312.636 287.706 186.664 287.706 -33.4829 40.1791 186.664 40.1791 -271.196 GPRESSURE: 684300 -216.791 241.967 134.276 251.827 -186.164 117.03 355.755 125.404 -125.707 PRESSAVG: 684300 31.3041 14.8803 149.766 14.8803 54.9936 17.4336 149.766 17.4336 3.65715 GPRESSAVG: 684300 42.6801 10.8074 150.595 17.1047 48.0166 8.8259 155.044 22.2459 -1.9565 ENERGY: 684300 2970.3253 12481.7638 6561.4670 280.3148 -120838.6828 1486.0286 0.0000 0.0000 31795.6543 -65263.1291 309.6213 -65039.1816 -65048.4747 311.2995 -205.7718 -176.2204 459340.2556 29.9849 29.5801 PRESSURE: 684350 -389.576 261.962 152.496 261.962 -628.453 130.284 152.496 130.284 -35.0326 GPRESSURE: 684350 -435.6 176.113 45.0644 253.6 -494.826 167.963 95.0542 138.917 -24.0977 PRESSAVG: 684350 61.3837 134.754 114.645 134.754 5.00272 19.7615 114.645 19.7615 118.182 GPRESSAVG: 684350 56.6864 136.533 121.159 128.691 3.65177 41.112 122.312 6.24307 125.218 ENERGY: 684350 2998.8710 12395.6302 6512.0258 272.1169 -120774.7016 1389.4567 0.0000 0.0000 31988.2468 -65218.3543 311.4968 -64994.4240 -65004.4065 310.7539 -351.0203 -318.1746 459843.0304 61.5228 61.8519 PRESSURE: 684400 37.0786 -56.1757 336.33 -56.1757 351.3 85.4413 336.33 85.4413 -95.9823 GPRESSURE: 684400 104.509 141.714 291.225 -4.33899 434.371 71.8131 358.104 258.454 -104.313 PRESSAVG: 684400 -14.0797 62.7799 60.8915 62.7799 -37.6738 2.69764 60.8915 2.69764 -38.6468 GPRESSAVG: 684400 -11.0565 61.9023 61.5383 72.6751 -33.6211 -10.0416 46.7713 7.17521 -42.0861 ENERGY: 684400 2797.2944 12525.6316 6548.6960 273.4189 -120562.3966 1180.0876 0.0000 0.0000 31996.2626 -65241.0055 311.5748 -65019.6616 -65020.8448 311.1175 97.4653 144.8557 459521.6694 -30.1334 -28.9213 PRESSURE: 684450 -229.596 -217.865 -178.379 -217.865 139.957 81.0828 -178.379 81.0828 192.648 GPRESSURE: 684450 -131.681 -262.594 -167.684 -150.297 90.9435 25.5994 -276.848 39.0508 205.483 PRESSAVG: 684450 29.8696 -109.151 130.858 -109.151 -74.2696 -50.5604 130.858 -50.5604 -13.3837 GPRESSAVG: 684450 26.4313 -104.404 138.519 -117.845 -70.3552 -43.8388 139.455 -49.2565 -16.8975 ENERGY: 684450 2786.0980 12468.1558 6559.0243 267.9047 -120672.9949 1417.9109 0.0000 0.0000 31964.8777 -65209.0236 311.2692 -64988.4235 -64988.2289 310.5834 34.3363 54.9151 459008.8677 -19.2612 -20.2738 PRESSURE: 684500 274.859 356.378 285.234 356.378 -403.882 11.0517 285.234 11.0517 -86.7054 GPRESSURE: 684500 255.998 312.329 162 403.365 -290.504 -63.9618 208.818 40.8428 -54.5813 PRESSAVG: 684500 100.851 12.6602 44.8418 12.6602 118.295 -64.0024 44.8418 -64.0024 85.3094 GPRESSAVG: 684500 96.4481 2.71587 38.4211 25.6725 113.764 -73.14 40.6133 -71.4108 85.3819 TIMING: 684500 CPU: 5161.8, 0.0286664/step Wall: 5161.8, 0.0286664/step, 0.537494 hours remaining, 81698 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: 684500 2958.8987 12571.0950 6595.6443 249.4077 -120805.4418 1375.6030 0.0000 0.0000 31768.7440 -65286.0490 309.3593 -65064.7605 -65064.2176 310.9868 -71.9095 -29.6960 458764.9530 101.4852 98.5313 PRESSURE: 684550 231.798 -70.6635 -43.2481 -70.6635 -12.9781 -141.999 -43.2481 -141.999 514.989 GPRESSURE: 684550 283.168 -230.639 -51.0481 144.274 84.3336 -36.693 -48.4972 -143.579 454.808 PRESSAVG: 684550 -69.8382 64.6928 26.814 64.6928 -140.013 -44.2735 26.814 -44.2735 -23.9935 GPRESSAVG: 684550 -74.3845 63.3591 17.3726 52.7894 -132.263 -32.7254 31.949 -43.5716 -26.1668 ENERGY: 684550 2880.7519 12462.3031 6586.6758 265.7460 -120755.9552 1408.6928 0.0000 0.0000 31898.8777 -65252.9078 310.6265 -65032.9403 -65027.6426 310.7922 244.6031 274.1033 459111.8344 -77.9482 -77.6048 PRESSURE: 684600 217.618 157.022 294.907 157.022 5.60111 -244.379 294.907 -244.379 -249.731 GPRESSURE: 684600 315.892 29.4632 246.666 101.077 -97.6457 -246.125 261.451 -126.899 -190.484 PRESSAVG: 684600 -65.2421 -131.087 121.19 -131.087 -24.7227 24.2961 121.19 24.2961 -48.7451 GPRESSAVG: 684600 -56.7161 -131.052 125.25 -125.171 -28.1154 20.3358 105.6 19.897 -56.1381 ENERGY: 684600 2841.4886 12408.4478 6598.9195 275.5148 -120855.6088 1552.9707 0.0000 0.0000 31766.1793 -65412.0881 309.3343 -65189.3162 -65192.6262 310.0768 -8.8374 9.2540 459131.9464 -46.2367 -46.9899 PRESSURE: 684650 -368.492 161.813 288.381 161.813 -14.9896 109.119 288.381 109.119 -419.993 GPRESSURE: 684650 -351.358 240.587 264.642 197.188 76.8796 82.6973 345.586 105.357 -463.809 PRESSAVG: 684650 18.6493 75.388 49.6345 75.388 0.0634475 4.83653 49.6345 4.83653 7.87782 GPRESSAVG: 684650 8.05316 74.8262 51.5821 64.6034 0.789175 3.65034 52.5521 10.9218 10.2104 ENERGY: 684650 2873.3552 12442.3133 6600.5589 243.8846 -120912.2290 1436.2193 0.0000 0.0000 31897.2555 -65418.6422 310.6107 -65198.1163 -65192.8505 310.0248 -267.8246 -246.0956 459056.4906 8.8635 6.3509 PRESSURE: 684700 -198.304 109.868 -18.9165 109.868 -227.911 14.7372 -18.9165 14.7372 -159.617 GPRESSURE: 684700 -149.841 142.166 -61.7351 203.683 -277.218 40.8472 -87.262 -4.92777 -170.096 PRESSAVG: 684700 -24.4572 129.92 86.8235 129.92 -53.1352 20.0535 86.8235 20.0535 71.758 GPRESSAVG: 684700 -28.0988 130.281 73.1372 148.904 -42.9063 19.5859 98.8391 23.4859 72.3588 ENERGY: 684700 2917.6172 12417.6252 6572.9354 265.4009 -120642.3649 1214.0234 0.0000 0.0000 31873.8200 -65380.9427 310.3825 -65158.1476 -65160.4719 310.4038 -195.2773 -199.0519 459678.3180 -1.9448 0.4512 PRESSURE: 684750 -3.53911 -29.1239 184.229 -29.1239 400.072 432.823 184.229 432.823 -63.6039 GPRESSURE: 684750 81.4774 -12.2791 149.337 -3.14056 372.357 401.157 182.364 338.641 -17.4091 PRESSAVG: 684750 -29.1036 -13.5159 -80.9519 -13.5159 16.187 5.13759 -80.9519 5.13759 -100.742 GPRESSAVG: 684750 -11.9827 -2.38954 -70.7861 -26.8358 3.75632 8.55997 -80.1175 8.30059 -108.522 ENERGY: 684750 2890.8017 12404.8011 6531.0685 256.5632 -120719.6111 1370.4396 0.0000 0.0000 31972.7249 -65293.2120 311.3456 -65069.7475 -65073.0167 310.1628 110.9763 145.4751 459433.2444 -37.8863 -38.9163 PRESSURE: 684800 518.154 -11.7119 -162.536 -11.7119 -139.409 -176.676 -162.536 -176.676 423.841 GPRESSURE: 684800 468.012 95.4195 -60.5412 111.019 -31.8369 -229.155 -225.021 -151.754 393.329 PRESSAVG: 684800 -55.4341 10.6544 -33.3823 10.6544 12.8753 3.86485 -33.3823 3.86485 66.119 GPRESSAVG: 684800 -72.9495 2.94829 -33.0311 21.8041 14.8737 6.67475 -36.1833 -6.29318 77.7874 ENERGY: 684800 2908.7767 12496.6385 6612.7806 285.2134 -121187.7675 1726.0340 0.0000 0.0000 31710.7689 -65447.5554 308.7947 -65224.8869 -65224.4721 309.6019 267.5287 276.5013 458729.3110 7.8534 6.5706 PRESSURE: 684850 -133.141 -24.4452 161.058 -24.4452 -231.46 63.5286 161.058 63.5286 -580.412 GPRESSURE: 684850 -104.611 16.9307 160.145 -79.1238 -209.43 113.203 42.2901 24.2505 -574.413 PRESSAVG: 684850 48.1199 7.61401 -4.55244 7.61401 -94.3781 24.4506 -4.55244 24.4506 -5.32261 GPRESSAVG: 684850 57.4907 2.87614 9.1202 -4.91705 -88.2266 21.9715 -5.96678 24.2019 -18.2036 ENERGY: 684850 2898.8258 12524.1444 6533.8644 257.3268 -120698.7519 1298.7945 0.0000 0.0000 31835.9959 -65349.8000 310.0142 -65126.4970 -65132.1918 309.9713 -315.0044 -296.1511 460490.0523 -17.1936 -16.3132 PRESSURE: 684900 -417.5 215.801 -369.999 215.801 14.5504 -56.0549 -369.999 -56.0549 -98.2929 GPRESSURE: 684900 -224.427 316.95 -282.22 185.727 -112.609 -54.8265 -295.417 -104.545 -78.1455 PRESSAVG: 684900 -91.2917 -42.2733 -146.368 -42.2733 -21.6449 -18.9092 -146.368 -18.9092 -70.5474 GPRESSAVG: 684900 -93.2955 -44.3772 -152.919 -28.8586 -33.7367 -20.281 -139.832 -16.5653 -67.6812 ENERGY: 684900 2923.0520 12557.4446 6555.0645 243.2377 -120902.4305 1430.4143 0.0000 0.0000 31902.7529 -65290.4644 310.6642 -65066.8692 -65072.4908 310.3901 -167.0808 -138.3936 459519.4124 -61.1613 -64.9045 PRESSURE: 684950 168.817 -49.4846 -42.299 -49.4846 -347.333 69.6305 -42.299 69.6305 35.3756 GPRESSURE: 684950 195.555 -29.426 112.657 -51.5438 -198.135 6.92276 -90.4841 -28.8384 -52.6845 PRESSAVG: 684950 -4.09979 47.6133 92.9516 47.6133 -25.2158 -74.3842 92.9516 -74.3842 4.45942 GPRESSAVG: 684950 -1.65889 41.2166 92.5088 53.1641 -24.1401 -85.0761 97.0682 -72.4487 2.45525 ENERGY: 684950 2895.9752 12483.3903 6559.1648 254.8753 -120913.1088 1405.4184 0.0000 0.0000 32128.0785 -65186.2062 312.8584 -64963.9441 -64963.9344 311.1429 -47.7135 -18.4217 459621.8273 -8.2854 -7.7812 WRITING COORDINATES TO DCD FILE AT STEP 685000 WRITING COORDINATES TO RESTART FILE AT STEP 685000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 685000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 685000 -485.575 313.068 81.4498 313.068 369.364 148.346 81.4498 148.346 299.081 GPRESSURE: 685000 -418.022 418.132 -123.805 108.035 312.62 191.469 -54.5488 95.4003 300.401 PRESSAVG: 685000 -14.0997 54.8086 -59.0553 54.8086 -62.5126 51.9886 -59.0553 51.9886 78.7504 GPRESSAVG: 685000 -24.8096 60.3623 -68.7482 35.9352 -53.4454 62.2527 -67.4886 35.9946 81.1355 TIMING: 685000 CPU: 5176, 0.028389/step Wall: 5176, 0.028389/step, 0.52835 hours remaining, 81729 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: 685000 2870.1555 12454.1605 6579.1857 244.3535 -120953.8922 1466.4408 0.0000 0.0000 32061.2605 -65278.3358 312.2078 -65055.4880 -65054.8360 311.2795 60.9565 64.9997 459482.0130 0.7127 0.9602 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 685000 PRESSURE: 685050 -279.257 250.784 197.931 250.784 -325.42 323.176 197.931 323.176 -95.7821 GPRESSURE: 685050 -238.514 372.69 -23.539 248.818 -287.737 310.775 85.2484 292.293 -92.4202 PRESSAVG: 685050 0.244015 67.5494 -7.26758 67.5494 15.3537 -47.7905 -7.26758 -47.7905 -14.9703 GPRESSAVG: 685050 13.8968 65.6132 -1.18098 74.4009 7.61871 -48.5739 -10.9784 -37.2238 -23.0815 ENERGY: 685050 2937.4414 12506.0362 6589.0585 277.0274 -120916.7118 1444.7394 0.0000 0.0000 31778.6704 -65383.7386 309.4559 -65160.8926 -65161.0747 310.6268 -233.4866 -206.2239 459337.7929 0.2091 -0.5220 PRESSURE: 685100 284.947 -233.211 -144.964 -233.211 54.273 -56.4257 -144.964 -56.4257 283.288 GPRESSURE: 685100 171.978 -102.89 51.9391 -448.723 168.712 -2.88508 -79.5914 -23.1407 377.287 PRESSAVG: 685100 -18.3776 -30.4355 96.9348 -30.4355 -12.0394 13.9344 96.9348 13.9344 -62.2937 GPRESSAVG: 685100 -30.6 -28.5114 93.0871 -26.0706 -16.1651 14.2931 109.883 23.329 -46.0924 ENERGY: 685100 2876.5345 12486.3377 6593.2689 264.3641 -121153.2292 1620.9361 0.0000 0.0000 31876.8232 -65434.9647 310.4117 -65214.2797 -65207.0770 310.2521 207.5029 239.3255 459148.7073 -30.9036 -30.9525 PRESSURE: 685150 100.104 34.4275 220.285 34.4275 286.902 -299.12 220.285 -299.12 315.08 GPRESSURE: 685150 192.545 12.633 253.975 18.1697 242.624 -313.135 155.653 -252.76 312.334 PRESSAVG: 685150 18.2455 60.3853 69.4859 60.3853 24.5667 -87.0521 69.4859 -87.0521 44.9728 GPRESSAVG: 685150 21.7866 54.223 79.1393 53.8996 25.061 -92.604 51.9088 -96.4043 35.7918 ENERGY: 685150 2917.4299 12535.9174 6619.8960 271.4875 -121076.0299 1505.2269 0.0000 0.0000 31743.0473 -65483.0250 309.1090 -65261.0380 -65261.7349 309.8175 234.0287 249.1677 458888.0126 29.2616 27.5465 PRESSURE: 685200 -360.967 118.109 99.9874 118.109 -126.087 -92.3722 99.9874 -92.3722 243.974 GPRESSURE: 685200 -278.274 190.98 90.0388 56.1601 -32.6398 -202.327 161.724 -45.5139 183.557 PRESSAVG: 685200 30.8093 28.6072 122.332 28.6072 -30.4129 -56.1756 122.332 -56.1756 37.6168 GPRESSAVG: 685200 36.26 23.3391 113.43 40.8938 -38.6899 -52.3893 143.354 -57.3693 39.8205 ENERGY: 685200 2909.7592 12423.3916 6587.0220 263.0209 -121017.4278 1578.5473 0.0000 0.0000 31917.1380 -65338.5487 310.8043 -65113.8970 -65125.2421 310.8582 -81.0265 -42.4521 458520.0083 12.6711 12.4635 PRESSURE: 685250 385.525 47.1275 -11.7184 47.1275 302.472 -9.04594 -11.7184 -9.04594 -36.1711 GPRESSURE: 685250 298.896 -20.2226 24.6828 -35.9408 401.413 107.181 -27.8875 7.83946 14.795 PRESSAVG: 685250 29.0815 31.4155 5.96951 31.4155 5.00562 45.4486 5.96951 45.4486 -13.8154 GPRESSAVG: 685250 22.4062 41.1488 3.57234 24.8115 10.3255 45.9189 8.35142 48.3167 -10.4529 ENERGY: 685250 2792.7383 12533.5221 6566.1426 267.5921 -120768.8668 1428.1439 0.0000 0.0000 31692.5968 -65488.1311 308.6178 -65263.7865 -65270.4867 310.2125 217.2754 238.3682 459091.3417 6.7572 7.4263 PRESSURE: 685300 215.405 199.165 7.77571 199.165 166.604 -127.001 7.77571 -127.001 -486.178 GPRESSURE: 685300 389.397 251.591 -31.418 164.044 151.107 -43.4893 73.6743 20.0143 -575.109 PRESSAVG: 685300 128.739 71.5956 -23.0131 71.5956 130.847 -149.182 -23.0131 -149.182 13.3335 GPRESSAVG: 685300 124.152 63.0004 -16.8947 67.9768 133.828 -150.928 -39.0614 -149.63 14.2214 ENERGY: 685300 2851.3410 12439.2771 6543.1266 252.9933 -120758.4032 1320.3181 0.0000 0.0000 31846.3429 -65505.0042 310.1149 -65285.7339 -65273.7953 309.3071 -34.7233 -11.5351 457969.2117 90.9733 90.7336 PRESSURE: 685350 211.543 352.642 -8.34604 352.642 57.228 -37.0125 -8.34604 -37.0125 81.3603 GPRESSURE: 685350 231.848 294.863 -56.7793 424.666 -15.5782 147.283 153.811 -145.366 212.439 PRESSAVG: 685350 -75.6062 136.341 3.8404 136.341 -5.6211 -16.0995 3.8404 -16.0995 -14.9412 GPRESSAVG: 685350 -67.9744 143.94 5.75932 134.595 -7.40241 -20.6221 15.81 -16.9091 -22.1448 ENERGY: 685350 2777.3026 12357.8334 6579.1639 255.0772 -120836.7957 1406.0239 0.0000 0.0000 31899.2602 -65562.1345 310.6302 -65343.2859 -65331.8892 309.2177 116.7104 142.9029 458050.9874 -32.0562 -32.5072 PRESSURE: 685400 41.0634 -85.3427 -79.0504 -85.3427 -374.08 225.312 -79.0504 225.312 -344.934 GPRESSURE: 685400 26.0814 -114.726 -157.85 -97.5125 -331.114 268.627 20.8189 142.602 -333.069 PRESSAVG: 685400 17.4445 91.1176 25.0962 91.1176 32.154 52.2572 25.0962 52.2572 40.4838 GPRESSAVG: 685400 17.3728 102.57 19.7661 92.9778 27.195 60.7101 24.2753 55.9269 47.9688 ENERGY: 685400 2817.6253 12384.5483 6572.0821 261.7840 -120461.6526 1160.9726 0.0000 0.0000 31857.3947 -65407.2455 310.2225 -65185.7295 -65185.4342 310.0209 -225.9835 -212.7006 459337.2120 30.0274 30.8455 PRESSURE: 685450 -115.998 48.3991 -2.39361 48.3991 -26.3154 -40.3375 -2.39361 -40.3375 192.229 GPRESSURE: 685450 -25.4299 81.5161 -49.0796 15.76 19.5807 -89.8367 94.9363 -69.0264 151.342 PRESSAVG: 685450 5.38635 -7.18357 52.9475 -7.18357 42.0925 0.648859 52.9475 0.648859 11.9046 GPRESSAVG: 685450 5.75692 -23.5446 48.809 -8.16118 45.7974 -1.4483 52.4423 -3.45808 12.03 ENERGY: 685450 2838.2012 12494.3045 6601.8256 272.4242 -121086.7847 1441.0933 0.0000 0.0000 32093.3629 -65345.5730 312.5204 -65122.8661 -65128.3893 310.7182 16.6386 48.4975 458032.3872 19.7945 21.1948 PRESSURE: 685500 -278.418 -313.411 61.958 -313.411 -85.407 -224.499 61.958 -224.499 122.802 GPRESSURE: 685500 -271.223 -271.862 -19.4362 -121.603 -111.087 -239.548 -25.2104 -247.488 212.961 PRESSAVG: 685500 -71.0077 -130.389 131.235 -130.389 -76.1499 -3.93227 131.235 -3.93227 93.1508 GPRESSAVG: 685500 -70.6213 -125.557 130.174 -124.001 -68.561 -10.6734 127.982 1.50029 89.0032 TIMING: 685500 CPU: 5190.36, 0.0287328/step Wall: 5190.36, 0.0287328/step, 0.530758 hours remaining, 81652 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: 685500 2881.8058 12568.6958 6534.8773 255.4986 -120959.2348 1383.1411 0.0000 0.0000 31983.5433 -65351.6729 311.4510 -65132.1016 -65125.4628 311.8370 -80.3413 -56.4499 459589.2089 -18.0023 -16.7264 PRESSURE: 685550 -103.124 -174.942 78.9106 -174.942 57.2259 28.9943 78.9106 28.9943 -151.46 GPRESSURE: 685550 -71.1439 -13.0235 -13.0915 -3.701 137.848 37.4557 63.3151 -61.4235 -131.137 PRESSAVG: 685550 55.6335 -87.3904 77.3197 -87.3904 -22.2059 -57.9575 77.3197 -57.9575 -21.7661 GPRESSAVG: 685550 50.5784 -82.3698 75.1485 -97.2825 -20.0481 -46.4431 67.54 -65.0731 -16.8412 ENERGY: 685550 2836.4357 12432.5954 6491.8466 254.6742 -120827.7369 1372.6235 0.0000 0.0000 31923.1737 -65516.3879 310.8631 -65294.1100 -65296.5491 309.8035 -65.7860 -21.4779 460106.8276 3.8872 4.5630 PRESSURE: 685600 294.304 254.653 94.1614 254.653 335.736 343.418 94.1614 343.418 -226.226 GPRESSURE: 685600 332.49 174.26 49.0981 111.532 378.48 149.556 280.805 365.948 -244.82 PRESSAVG: 685600 -43.8918 -40.3009 -60.2223 -40.3009 2.42811 50.5645 -60.2223 50.5645 -12.7979 GPRESSAVG: 685600 -41.2931 -36.9538 -62.0077 -37.6937 -0.127434 40.9389 -54.7537 46.493 -12.0383 ENERGY: 685600 2949.4817 12492.7805 6499.7490 261.9428 -121003.0503 1452.6299 0.0000 0.0000 31769.1883 -65577.2781 309.3636 -65355.2017 -65357.7732 309.2813 134.6044 155.3833 459355.7362 -18.0872 -17.8196 PRESSURE: 685650 -307.396 -346.501 43.4841 -346.501 -457.38 -2.15772 43.4841 -2.15772 82.2677 GPRESSURE: 685650 -287.462 -371.094 -25.6544 -304.118 -385.938 -1.66609 89.3899 -197.053 30.1263 PRESSAVG: 685650 69.8356 3.6409 98.3126 3.6409 21.435 -22.2975 98.3126 -22.2975 -64.9091 GPRESSAVG: 685650 78.1599 -7.45735 90.9815 0.329904 16.8222 -21.3403 105.598 -17.6189 -73.6467 ENERGY: 685650 2896.9834 12380.6762 6545.7913 266.2587 -121005.6515 1429.3549 0.0000 0.0000 31827.6397 -65658.9473 309.9328 -65439.1649 -65431.1992 310.1514 -227.5028 -214.4246 459038.7866 8.7872 7.1118 PRESSURE: 685700 221.634 -46.1475 -29.2852 -46.1475 11.9495 169.144 -29.2852 169.144 173.017 GPRESSURE: 685700 221.249 152.254 126.195 33.2108 23.0448 192.622 -175.148 100.543 236.182 PRESSAVG: 685700 -46.9342 -52.9751 -58.2441 -52.9751 -59.1452 75.9395 -58.2441 75.9395 84.4422 GPRESSAVG: 685700 -62.4137 -46.6764 -52.431 -51.8886 -55.968 69.4065 -67.9427 63.5255 92.0269 ENERGY: 685700 2915.0155 12498.3963 6547.4123 250.5303 -121110.9769 1593.1738 0.0000 0.0000 31593.5597 -65712.8889 307.6534 -65491.0483 -65493.6123 309.4575 135.5333 160.1586 458447.3148 -7.2124 -8.7849 PRESSURE: 685750 53.9995 126.563 47.2915 126.563 149.274 -3.65036 47.2915 -3.65036 82.9524 GPRESSURE: 685750 126.855 40.3461 78.7261 76.3045 107.38 -5.56185 -98.742 -169.399 135.421 PRESSAVG: 685750 21.0364 -43.996 -12.681 -43.996 31.4495 -46.3043 -12.681 -46.3043 -56.947 GPRESSAVG: 685750 22.7346 -35.7412 -5.04273 -38.3587 29.9625 -46.4322 -10.7415 -36.9386 -55.8349 ENERGY: 685750 2834.4878 12277.7753 6540.7685 267.4612 -121170.8823 1557.1563 0.0000 0.0000 31794.6919 -65898.5413 309.6120 -65678.1002 -65677.1574 308.6816 95.4087 123.2188 458298.6747 -1.4870 -1.0459 PRESSURE: 685800 -162.968 81.1434 -60.7904 81.1434 -113.266 35.7535 -60.7904 35.7535 -775.482 GPRESSURE: 685800 -182.445 197.812 -199.447 41.8817 -107.872 107.19 16.9985 26.0287 -739.908 PRESSAVG: 685800 -56.7601 26.001 6.49783 26.001 35.6629 7.15046 6.49783 7.15046 -12.1987 GPRESSAVG: 685800 -47.2557 7.85658 1.0556 26.9812 33.4579 12.2876 14.1716 8.8558 -19.5452 ENERGY: 685800 2843.9264 12531.2418 6491.2522 255.8895 -120776.7396 1235.6695 0.0000 0.0000 31547.2394 -65871.5207 307.2023 -65647.7060 -65659.8685 308.1153 -350.5718 -343.4082 458936.9220 -11.0986 -11.1143 PRESSURE: 685850 -239.747 -25.6356 -366.856 -25.6356 -25.581 -84.2756 -366.856 -84.2756 425.57 GPRESSURE: 685850 -175.73 -133.866 -245.533 -44.3778 32.9614 -127.956 -502.445 -179.9 359.495 PRESSAVG: 685850 -22.8767 -11.4641 -42.374 -11.4641 -48.1731 -30.4146 -42.374 -30.4146 25.7675 GPRESSAVG: 685850 -25.2976 -8.06343 -41.8544 -6.2506 -45.3918 -30.7482 -52.0825 -38.4845 19.8686 ENERGY: 685850 2785.1454 12513.4672 6552.2024 265.0747 -121017.7194 1480.7594 0.0000 0.0000 31506.9663 -65914.1041 306.8101 -65688.9186 -65705.9382 308.1432 53.4143 72.2421 457586.1135 -15.0941 -16.9403 PRESSURE: 685900 -112.158 277.549 82.2125 277.549 224.993 -343.215 82.2125 -343.215 -179.109 GPRESSURE: 685900 -11.7936 239.245 79.846 359.652 172.669 -257.668 -55.1646 -192.003 -155.446 PRESSAVG: 685900 3.15544 21.1704 32.4151 21.1704 -31.3402 -73.8248 32.4151 -73.8248 3.53729 GPRESSAVG: 685900 3.44484 21.7238 43.1645 20.0847 -40.532 -84.6829 33.8063 -67.4141 4.23255 ENERGY: 685900 2886.6126 12418.4622 6571.6771 266.0998 -121207.8479 1512.4243 0.0000 0.0000 31577.5975 -65974.9744 307.4979 -65752.7108 -65757.1359 308.5208 -22.0914 1.8096 457657.4369 -8.2158 -10.9515 PRESSURE: 685950 -173.231 463.904 -234.541 463.904 -27.895 -240.475 -234.541 -240.475 -135.025 GPRESSURE: 685950 -95.0528 413.305 -172.273 424.502 -28.8254 -352.661 -239.892 -114.178 -133.365 PRESSAVG: 685950 -33.1967 71.1681 -5.73039 71.1681 -39.4609 -81.5111 -5.73039 -81.5111 -61.8976 GPRESSAVG: 685950 -27.3067 75.1536 -21.3067 82.8137 -36.7464 -69.3727 0.373639 -73.953 -72.3333 ENERGY: 685950 2828.1403 12448.6825 6563.1234 272.2906 -121335.6029 1426.1574 0.0000 0.0000 31809.5211 -65987.6876 309.7564 -65772.0712 -65752.5039 308.3322 -112.0505 -85.7477 458294.0910 -44.8517 -45.4621 WRITING COORDINATES TO DCD FILE AT STEP 686000 WRITING COORDINATES TO RESTART FILE AT STEP 686000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 686000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 686000 58.2564 -443.494 140.413 -443.494 516.398 -41.2284 140.413 -41.2284 324.074 GPRESSURE: 686000 36.6621 -379.934 74.7491 -390.845 600.832 -83.1488 113.15 -72.9832 345.868 PRESSAVG: 686000 98.0917 29.1519 1.06957 29.1519 -111.488 -61.3462 1.06957 -61.3462 14.1836 GPRESSAVG: 686000 89.4253 37.0637 -6.69919 7.82586 -107.447 -67.3966 9.2917 -63.5926 19.5589 TIMING: 686000 CPU: 5204.75, 0.0287702/step Wall: 5204.75, 0.0287702/step, 0.527453 hours remaining, 81731 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: 686000 2876.6932 12466.1778 6566.4383 259.7093 -121274.8196 1564.0771 0.0000 0.0000 31687.1670 -65854.5569 308.5649 -65633.0622 -65637.8137 309.2654 299.5760 327.7874 457877.9003 0.2626 0.5125 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 686000 PRESSURE: 686050 32.7883 -43.5693 20.304 -43.5693 -140.786 -515.15 20.304 -515.15 -537.944 GPRESSURE: 686050 14.388 -9.83213 21.4458 39.5194 -146.18 -530.706 -104.042 -401.019 -458.699 PRESSAVG: 686050 -161.58 -40.6266 -2.8548 -40.6266 38.1319 -189.83 -2.8548 -189.83 14.5894 GPRESSAVG: 686050 -158.2 -37.9388 -3.22036 -26.1071 25.2578 -184.186 -6.12341 -185.536 19.8218 ENERGY: 686050 2823.4396 12443.4369 6558.0977 258.4403 -120883.8951 1141.2052 0.0000 0.0000 31848.3497 -65810.9258 310.1345 -65591.6376 -65586.4727 309.5847 -215.3140 -196.8305 458247.4499 -36.2861 -37.7070 PRESSURE: 686100 -1.11872 -63.8528 -161.965 -63.8528 164.712 76.6756 -161.965 76.6756 -372.201 GPRESSURE: 686100 93.2421 -113.448 -176.761 10.9565 130.704 38.7446 -70.2356 -68.6189 -337.008 PRESSAVG: 686100 32.0564 -5.74048 15.7808 -5.74048 89.2128 -41.1817 15.7808 -41.1817 56.3423 GPRESSAVG: 686100 23.5437 -8.55678 17.7969 -16.0898 96.5066 -45.1164 18.1003 -41.1013 55.9659 ENERGY: 686100 2866.8842 12433.5051 6582.1409 267.2454 -121242.3986 1365.1736 0.0000 0.0000 31834.0119 -65893.4375 309.9948 -65672.5656 -65669.9462 308.7325 -69.5360 -37.6873 459207.6390 59.2038 58.6721 PRESSURE: 686150 -117.527 89.6019 416.32 89.6019 -70.3643 48.3554 416.32 48.3554 -246.51 GPRESSURE: 686150 -76.2673 96.7676 272.274 106.356 -76.2319 -124.867 445.509 152.486 -166.387 PRESSAVG: 686150 -101.463 -89.0304 18.9561 -89.0304 6.73613 -101.162 18.9561 -101.162 -17.7166 GPRESSAVG: 686150 -88.1508 -93.0437 13.4521 -81.0716 -0.797375 -104.323 18.4223 -112.47 -19.0637 ENERGY: 686150 2826.2967 12444.8995 6567.0782 262.2905 -121039.3220 1326.3175 0.0000 0.0000 31858.4861 -65753.9534 310.2332 -65530.4832 -65539.4339 308.9835 -144.8001 -106.2955 459551.6052 -37.4812 -36.0040 PRESSURE: 686200 -43.731 -20.2855 239.966 -20.2855 -316.103 -163.657 239.966 -163.657 -222.892 GPRESSURE: 686200 -4.68258 -125.088 354.104 162.837 -309.437 -255.639 232.345 -196 -231.394 PRESSAVG: 686200 8.34429 -106.764 137.17 -106.764 -76.8345 -53.4456 137.17 -53.4456 -19.5911 GPRESSAVG: 686200 7.25238 -104.915 143.201 -106.907 -79.4068 -59.0742 129.499 -44.6366 -15.1317 ENERGY: 686200 2910.8738 12513.2257 6515.3678 260.1495 -120924.3508 1332.4160 0.0000 0.0000 31687.9786 -65704.3394 308.5728 -65479.9684 -65489.7473 309.4318 -194.2423 -181.8378 459291.2540 -29.3604 -29.0954 PRESSURE: 686250 -133.094 19.3846 37.3674 19.3846 -215.986 125.994 37.3674 125.994 -177.176 GPRESSURE: 686250 -90.0722 -20.6768 -80.4156 37.3309 -131.49 226.229 136.357 -12.6114 -249.278 PRESSAVG: 686250 -49.5675 79.7633 105.239 79.7633 92.7519 -41.2094 105.239 -41.2094 73.1195 GPRESSAVG: 686250 -44.6533 80.335 103.458 82.3577 91.8025 -26.9658 101.049 -54.9119 67.0093 ENERGY: 686250 2938.3522 12505.5589 6576.1625 275.3076 -120954.0441 1265.7101 0.0000 0.0000 31757.7021 -65635.2505 309.2517 -65412.6068 -65416.7176 309.8727 -175.4188 -156.9470 458395.8137 38.7680 38.0528 PRESSURE: 686300 -7.48453 80.6358 52.0634 80.6358 72.9242 -386.3 52.0634 -386.3 -142.987 GPRESSURE: 686300 76.3255 31.5245 49.2507 138.51 109.322 -288.362 126.318 -421.471 -201.007 PRESSAVG: 686300 55.6082 37.478 -63.323 37.478 14.9764 -57.3802 -63.323 -57.3802 -8.16977 GPRESSAVG: 686300 50.4698 37.9865 -55.003 37.06 20.1981 -51.5552 -58.3094 -49.3393 -8.51724 ENERGY: 686300 2840.2032 12369.7466 6546.1920 268.7609 -120789.0441 1252.6802 0.0000 0.0000 31808.1225 -65703.3387 309.7427 -65480.5083 -65481.8175 309.3909 -25.8491 -5.1199 457344.2970 20.8049 20.7169 PRESSURE: 686350 -646.511 -307.11 -0.699189 -307.11 -364.116 77.4613 -0.699189 77.4613 -359.779 GPRESSURE: 686350 -663.971 -250.514 37.3214 -295.252 -340.993 30.3517 -95.3672 61.7541 -258.332 PRESSAVG: 686350 -74.5392 65.894 5.2825 65.894 -4.23964 135.362 5.2825 135.362 -75.7533 GPRESSAVG: 686350 -82.1726 67.7208 6.85874 70.4925 -2.27576 117.308 5.9277 139.918 -69.5232 ENERGY: 686350 2989.0606 12501.5139 6514.8021 265.5578 -120976.9633 1353.7953 0.0000 0.0000 31715.5007 -65636.7328 308.8408 -65410.5028 -65423.5371 310.1373 -456.8020 -421.0989 458777.5972 -51.5107 -51.3238 LDB: TIME 5222.48 LOAD: AVG 2.57889 MAX 2.70011 PROXIES: TOTAL 426 MAXPE 7 MAXPATCH 8 None 0.657157 LDB: TIME 5222.48 LOAD: AVG 2.57889 MAX 2.6301 PROXIES: TOTAL 446 MAXPE 9 MAXPATCH 9 Refine 0.657157 PRESSURE: 686400 11.7578 86.8854 -210.72 86.8854 -295.569 -107.074 -210.72 -107.074 321.1 GPRESSURE: 686400 171.291 137.675 -241.999 71.4827 -351.827 40.4608 -341.159 -146.446 266.815 PRESSAVG: 686400 -21.7566 53.1497 -25.7088 53.1497 -42.9476 -93.2938 -25.7088 -93.2938 51.0873 GPRESSAVG: 686400 -17.4571 48.6685 -35.743 51.2973 -43.7355 -83.8574 -28.1391 -98.5962 47.9027 ENERGY: 686400 2928.7115 12376.1659 6515.9776 261.9643 -120975.6128 1515.8321 0.0000 0.0000 31829.6692 -65547.2923 309.9526 -65323.4974 -65328.3128 310.2521 12.4297 28.7598 459909.7433 -4.5390 -4.4300 PRESSURE: 686450 -402.718 31.2928 128.96 31.2928 226.986 -9.7509 128.96 -9.7509 61.4023 GPRESSURE: 686450 -403.362 44.7668 216.665 189.034 332.107 -88.1578 24.9151 -98.0548 43.9846 PRESSAVG: 686450 6.78638 83.9032 1.31872 83.9032 -4.60835 43.8511 1.31872 43.8511 21.7373 GPRESSAVG: 686450 6.65297 88.5526 4.98898 87.8932 -3.71792 29.3588 -7.16845 54.7082 21.884 ENERGY: 686450 2908.2292 12396.6549 6514.3855 283.2630 -121058.4548 1471.4462 0.0000 0.0000 32037.8416 -65446.6345 311.9797 -65225.1818 -65224.1365 309.6292 -38.1100 -9.0899 459450.7995 7.9718 8.2730 PRESSURE: 686500 621.8 -58.2085 236.479 -58.2085 139.945 -31.7801 236.479 -31.7801 -17.772 GPRESSURE: 686500 692.284 -80.3346 173.194 46.4035 110.775 -42.5618 178.126 -131.309 71.8275 PRESSAVG: 686500 -58.1718 101.56 104.03 101.56 10.098 33.0061 104.03 33.0061 -28.3837 GPRESSAVG: 686500 -58.5873 102.855 103.966 98.0674 12.0903 37.5944 101.331 21.3916 -25.3156 TIMING: 686500 CPU: 5219.16, 0.0288128/step Wall: 5219.16, 0.0288128/step, 0.524233 hours remaining, 81656 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: 686500 2867.3217 12458.5001 6560.8848 254.0849 -121097.1221 1628.0882 0.0000 0.0000 31849.3793 -65478.8632 310.1445 -65258.6146 -65251.1737 309.4583 247.9911 291.6288 458275.8975 -25.4858 -23.9375 PRESSURE: 686550 -531.923 -59.7376 51.4701 -59.7376 146.793 50.5998 51.4701 50.5998 -254.143 GPRESSURE: 686550 -489.471 -51.2511 -96.2013 68.3556 163.9 150.202 69.8571 -88.3722 -289.885 PRESSAVG: 686550 144.116 74.8255 -75.0412 74.8255 42.587 -179.973 -75.0412 -179.973 8.97745 GPRESSAVG: 686550 144.75 82.6783 -72.5607 72.5078 47.0386 -166.143 -71.0954 -179.379 3.26186 ENERGY: 686550 2960.8713 12371.5635 6572.6549 283.6624 -120814.4347 1276.1742 0.0000 0.0000 31799.5042 -65550.0042 309.6588 -65327.1618 -65328.7405 309.9731 -213.0909 -205.1524 459413.3680 65.2268 65.0168 PRESSURE: 686600 -125.801 121.193 -283.056 121.193 34.1915 -44.0872 -283.056 -44.0872 151.859 GPRESSURE: 686600 -98.3976 60.1284 -216.988 66.0991 159.838 -204.602 -299.943 83.6921 89.2892 PRESSAVG: 686600 40.3945 68.6822 -111.459 68.6822 21.3902 40.0585 -111.459 40.0585 -50.3334 GPRESSAVG: 686600 37.0026 71.1358 -113.072 58.535 16.2543 31.53 -103.874 49.2263 -45.796 ENERGY: 686600 2915.4740 12482.0852 6553.4520 270.3610 -120936.4339 1445.6361 0.0000 0.0000 31916.9040 -65352.5214 310.8020 -65131.7911 -65127.5241 310.0645 20.0831 50.2430 460204.3765 3.8171 2.4870 PRESSURE: 686650 -327.88 -71.0787 -120.211 -71.0787 -499.7 2.19215 -120.211 2.19215 -495.073 GPRESSURE: 686650 -270.845 -130.35 -151.436 -124.894 -524.584 -158.61 -176.205 -5.08202 -448.191 PRESSAVG: 686650 -153.191 9.99059 -110.586 9.99059 -49.0614 -57.8382 -110.586 -57.8382 -14.0333 GPRESSAVG: 686650 -150.694 -1.94583 -97.5637 17.6352 -53.2721 -46.3496 -118.745 -62.8068 -14.9401 ENERGY: 686650 2913.6317 12417.1792 6554.6364 260.8845 -120571.8118 1199.1804 0.0000 0.0000 31651.5316 -65574.7679 308.2179 -65356.0596 -65344.2407 309.4423 -440.8842 -414.5399 461634.6522 -72.0951 -72.9686 PRESSURE: 686700 45.581 26.8908 -3.97962 26.8908 253.85 20.5298 -3.97962 20.5298 -107.978 GPRESSURE: 686700 87.6331 119.262 -35.5386 3.00335 303.659 -8.70196 86.3299 69.5223 -127.395 PRESSAVG: 686700 -11.806 -57.2218 66.5994 -57.2218 8.25401 -45.6301 66.5994 -45.6301 9.06571 GPRESSAVG: 686700 -16.0292 -49.5229 51.6838 -53.606 9.23299 -44.799 76.9646 -36.9417 12.0963 ENERGY: 686700 2879.6550 12357.8772 6559.0957 260.2821 -120662.1377 1434.7097 0.0000 0.0000 31775.8246 -65394.6934 309.4282 -65174.9436 -65170.5192 309.6992 63.8176 87.9657 460998.4858 1.8379 1.7667 PRESSURE: 686750 -252.556 -137.455 166.519 -137.455 239.849 -286.97 166.519 -286.97 -186.918 GPRESSURE: 686750 -152.881 -223.321 84.0501 -125.355 131.678 -69.999 142.632 -184.5 -117.977 PRESSAVG: 686750 46.2421 70.2801 -81.3438 70.2801 -50.7749 -28.3096 -81.3438 -28.3096 49.2278 GPRESSAVG: 686750 51.7746 66.5044 -68.7137 61.636 -48.8257 -33.8618 -88.798 -22.1543 41.9844 ENERGY: 686750 2808.3353 12443.0413 6554.4138 275.6407 -120912.2356 1593.6802 0.0000 0.0000 31789.7576 -65447.3668 309.5639 -65227.6331 -65218.8204 309.1767 -66.5417 -46.3935 460669.7035 14.8983 14.9778 PRESSURE: 686800 -143.195 221.461 141.658 221.461 -290.793 -321.645 141.658 -321.645 -143.011 GPRESSURE: 686800 -133.229 271.507 225.494 114.328 -228.946 -317.564 164.452 -181.076 -148.985 PRESSAVG: 686800 -48.364 85.1032 104.192 85.1032 -37.744 -138.372 104.192 -138.372 -112.388 GPRESSAVG: 686800 -41.6689 70.8653 110.327 89.2044 -43.1957 -136.469 109.572 -134.985 -113.698 ENERGY: 686800 2924.5661 12515.2435 6552.7319 261.2583 -120817.5889 1454.7742 0.0000 0.0000 31732.5084 -65376.5064 309.0064 -65149.0195 -65170.0288 309.2636 -192.3330 -170.3865 460211.6885 -66.1655 -66.1875 PRESSURE: 686850 68.1329 -28.6017 61.8843 -28.6017 -230.737 -68.9129 61.8843 -68.9129 577.201 GPRESSURE: 686850 122.272 76.8433 134.543 -91.2851 -119.713 -48.8976 -31.3054 12.8288 532.46 PRESSAVG: 686850 90.8391 -103.389 62.8281 -103.389 -1.91016 -37.0698 62.8281 -37.0698 23.9131 GPRESSAVG: 686850 84.2603 -102.433 59.0481 -97.0782 -5.2179 -33.487 47.2865 -35.3652 31.9982 ENERGY: 686850 2860.1808 12479.8260 6516.7337 272.3837 -120677.9353 1462.9311 0.0000 0.0000 31612.1474 -65473.7326 307.8344 -65247.7807 -65261.2263 309.6854 138.1990 178.3396 460798.4918 37.6140 37.0135 PRESSURE: 686900 188.131 -98.07 78.3735 -98.07 534.447 -87.844 78.3735 -87.844 494.631 GPRESSURE: 686900 98.975 -120.146 158.465 -122.725 601.277 -245.604 88.7412 84.4923 558.816 PRESSAVG: 686900 -32.4703 -28.2275 68.4804 -28.2275 77.6988 -52.661 68.4804 -52.661 -23.409 GPRESSAVG: 686900 -27.0982 -13.22 65.7313 -35.1965 80.8309 -58.7175 88.8531 -52.3272 -32.6419 ENERGY: 686900 2869.9051 12503.8821 6525.3584 280.3695 -120878.4072 1521.6493 0.0000 0.0000 31775.1939 -65402.0488 309.4221 -65182.5485 -65173.9599 309.3386 405.7365 419.6893 460238.2118 7.2731 7.0303 PRESSURE: 686950 -76.8424 -292.964 -362.549 -292.964 -316.712 77.5917 -362.549 77.5917 -704.977 GPRESSURE: 686950 -49.314 -171.191 -303.554 -387.924 -406.806 54.2715 -441.027 11.9938 -617.668 PRESSAVG: 686950 -25.7867 -6.54655 30.3063 -6.54655 39.3824 -104.882 30.3063 -104.882 44.2097 GPRESSAVG: 686950 -32.1094 -6.64979 40.6693 -7.09586 41.8081 -98.6594 21.25 -114.506 51.3268 ENERGY: 686950 2880.6939 12531.0552 6479.4534 272.9790 -120785.9393 1297.9592 0.0000 0.0000 31869.1591 -65454.6393 310.3371 -65226.6903 -65246.3043 309.9705 -366.1770 -357.9296 460481.6262 19.2685 20.3418 PRESSURE: 687000 -305.599 -109.656 193.812 -109.656 -59.0512 -229.932 193.812 -229.932 -112.165 GPRESSURE: 687000 -205.448 -225.114 232.012 -194.038 -153.938 -221.581 162.386 -65.3691 -22.8761 PRESSAVG: 687000 -18.0776 51.1195 68.2395 51.1195 -9.55209 -47.2419 68.2395 -47.2419 -4.57288 GPRESSAVG: 687000 -14.5155 36.2607 61.1715 52.8346 -13.1433 -50.3656 66.4276 -37.1596 -2.27371 TIMING: 687000 CPU: 5233.25, 0.0281866/step Wall: 5233.25, 0.0281866/step, 0.508925 hours remaining, 81720 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: 687000 2859.5470 12578.1492 6484.8620 274.8146 -121089.3313 1704.4343 0.0000 0.0000 31805.8421 -65381.6822 309.7205 -65164.1534 -65144.5538 310.6011 -158.9386 -127.4206 461567.2921 -10.7342 -9.9775 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 687000 WRITING COORDINATES TO DCD FILE AT STEP 687000 WRITING COORDINATES TO RESTART FILE AT STEP 687000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 687000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 687050 232.708 -70.6971 -137.374 -70.6971 -194.424 -37.0294 -137.374 -37.0294 61.0938 GPRESSURE: 687050 290.977 49.5841 -158.893 -49.6112 -150.2 -166.281 34.4559 -81.3784 -44.064 PRESSAVG: 687050 -86.0268 35.9385 85.7237 35.9385 -70.7311 -21.6913 85.7237 -21.6913 6.30416 GPRESSAVG: 687050 -83.0051 49.6985 71.0722 27.1662 -74.3979 -17.3275 100.967 -33.978 10.3192 ENERGY: 687050 2875.3702 12513.0869 6484.3865 257.1057 -120719.2988 1447.4145 0.0000 0.0000 31882.9416 -65258.9934 310.4713 -65036.2071 -65038.8708 310.6427 33.1260 32.2377 460924.9561 -50.1512 -49.0279 PRESSURE: 687100 315.687 -120.269 119.552 -120.269 26.161 222.88 119.552 222.88 -15.5327 GPRESSURE: 687100 263.026 -35.1195 51.0108 -80.9051 97.8647 257.77 86.486 27.391 -10.0289 PRESSAVG: 687100 -21.0228 22.0137 -5.4456 22.0137 -19.0377 10.5864 -5.4456 10.5864 -9.86617 GPRESSAVG: 687100 -17.4284 18.1996 1.52543 34.878 -11.4596 15.6451 -26.4463 9.97102 -14.1943 ENERGY: 687100 2886.2278 12526.1756 6514.5661 245.0904 -120960.2233 1509.0307 0.0000 0.0000 32063.0533 -65216.0795 312.2252 -64995.6637 -64989.0792 310.9201 108.7717 116.9540 459306.1426 -16.6422 -14.3607 PRESSURE: 687150 246.318 76.1757 183.062 76.1757 8.7682 118.479 183.062 118.479 68.9759 GPRESSURE: 687150 193.012 59.0675 248.354 1.66736 -35.9744 87.3132 194.053 195.836 208.12 PRESSAVG: 687150 53.2481 80.4456 -63.1067 80.4456 -52.9804 61.0519 -63.1067 61.0519 -49.0113 GPRESSAVG: 687150 42.4413 82.3394 -66.8932 69.9367 -52.7139 49.6908 -53.2365 74.09 -43.0659 ENERGY: 687150 2882.4860 12468.1201 6534.9201 257.7191 -120845.2062 1577.0186 0.0000 0.0000 32069.5705 -65055.3718 312.2887 -64831.2015 -64838.8401 312.0130 108.0206 121.7189 459318.5569 -16.2478 -17.7795 PRESSURE: 687200 410.128 -433.013 192.152 -433.013 -101.377 174.33 192.152 174.33 -41.745 GPRESSURE: 687200 333.97 -351.677 289.785 -334.807 -51.531 184.161 65.7704 251.522 70.2434 PRESSAVG: 687200 -59.0446 -114.133 -11.0344 -114.133 15.2879 48.4148 -11.0344 48.4148 -36.1951 GPRESSAVG: 687200 -61.3973 -118.318 -8.79277 -105.607 10.1702 48.733 -10.5714 43.0512 -32.9818 ENERGY: 687200 2836.8630 12530.1975 6541.6882 263.8318 -120995.8792 1529.3851 0.0000 0.0000 32106.1355 -65187.7782 312.6447 -64960.8167 -64976.8574 312.0181 89.0021 117.5606 458574.9493 -26.6506 -28.0696 PRESSURE: 687250 -24.4305 -209.244 233.781 -209.244 -140.373 155.225 233.781 155.225 -282.574 GPRESSURE: 687250 -146.951 -42.1714 177.21 -204.046 -118.386 -10.6588 240.461 34.4879 -80.7657 PRESSAVG: 687250 -19.6836 -67.8051 10 -67.8051 -0.211933 -47.2608 10 -47.2608 50.9197 GPRESSAVG: 687250 -18.211 -63.6417 14.3393 -68.1324 4.76785 -45.4297 -1.62644 -40.2661 48.342 ENERGY: 687250 2804.7813 12567.9235 6553.3247 264.0770 -120385.1532 1015.3626 0.0000 0.0000 32029.7393 -65149.9447 311.9008 -64926.4235 -64929.3467 312.1711 -149.1257 -115.3676 459021.7801 10.3414 11.6330 PRESSURE: 687300 524.19 165.81 -314.728 165.81 -205.063 -132.168 -314.728 -132.168 370.472 GPRESSURE: 687300 543.422 -23.1899 -346.157 192.795 -191.916 12.131 -220.377 -111.835 399.712 PRESSAVG: 687300 35.2437 -67.6358 -79.3204 -67.6358 -22.9836 -76.1254 -79.3204 -76.1254 4.30037 GPRESSAVG: 687300 34.3453 -60.3299 -80.4108 -84.5914 -27.288 -68.2079 -78.1673 -84.4279 10.3563 ENERGY: 687300 2976.0183 12462.0455 6585.5408 254.8480 -120941.1632 1537.9193 0.0000 0.0000 31918.2698 -65206.5216 310.8153 -64979.8582 -64993.6460 312.0343 229.8663 250.4061 457870.0529 5.5202 5.8046 PRESSURE: 687350 -29.8061 115.084 -162.634 115.084 184.536 125.617 -162.634 125.617 514.642 GPRESSURE: 687350 28.9063 208.891 -153.657 96.529 248.915 170.516 -12.747 263.716 516.911 PRESSAVG: 687350 32.584 102.574 -80.2682 102.574 99.9894 -8.37329 -80.2682 -8.37329 22.9723 GPRESSAVG: 687350 40.0447 88.5308 -71.9489 103.381 95.7174 -2.75076 -79.984 -1.43447 16.3291 ENERGY: 687350 2818.7846 12537.2474 6542.1296 279.0641 -120695.3852 1393.5775 0.0000 0.0000 31782.2736 -65342.3085 309.4910 -65117.2657 -65124.7095 311.2861 223.1242 264.9109 458169.6394 51.8485 50.6971 PRESSURE: 687400 4.39195 -68.6061 106.471 -68.6061 -264.708 -48.7528 106.471 -48.7528 -431.12 GPRESSURE: 687400 -39.8554 -44.5887 138.224 -7.28336 -191.162 -79.8181 98.3945 39.0156 -400.283 PRESSAVG: 687400 -1.33407 -3.25141 -48.0924 -3.25141 23.4916 -16.7432 -48.0924 -16.7432 -13.659 GPRESSAVG: 687400 -2.2249 3.49078 -59.0925 -2.84533 32.9726 -14.659 -37.9551 -22.3198 -18.8593 ENERGY: 687400 2917.5084 12556.1442 6525.5406 252.7253 -120615.4942 1097.9871 0.0000 0.0000 31805.6120 -65459.9767 309.7183 -65238.9605 -65233.1713 309.9363 -230.4786 -210.4334 458675.6618 2.8328 3.9628 PRESSURE: 687450 -53.1179 -32.2825 160.776 -32.2825 77.6137 160.381 160.776 160.381 261.568 GPRESSURE: 687450 39.9095 92.3064 136.521 -3.39873 15.677 171.332 148.603 44.2742 314.422 PRESSAVG: 687450 32.5297 -48.9702 1.50722 -48.9702 25.0783 -22.2473 1.50722 -22.2473 -37.0752 GPRESSAVG: 687450 36.6381 -47.7672 -2.52458 -55.57 15.8363 -17.3184 4.92684 -23.6802 -21.2358 ENERGY: 687450 2875.1267 12497.5072 6547.2834 261.4597 -120876.4925 1333.0659 0.0000 0.0000 31884.0928 -65477.9569 310.4825 -65252.2193 -65265.1399 310.2747 95.3548 123.3362 458353.3461 6.8443 10.4128 PRESSURE: 687500 -609.859 -207.83 -206.563 -207.83 -73.3044 35.1366 -206.563 35.1366 206.252 GPRESSURE: 687500 -539.309 -52.4179 -293.953 -196.518 -115.373 23.2833 -105.867 -97.5247 217.683 PRESSAVG: 687500 116.298 10.4527 -68.0908 10.4527 57.9139 63.143 -68.0908 63.143 18.508 GPRESSAVG: 687500 111.46 18.5845 -60.3615 8.30769 66.393 60.6838 -83.1809 55.4335 12.7267 TIMING: 687500 CPU: 5247.51, 0.0285239/step Wall: 5247.51, 0.0285239/step, 0.511053 hours remaining, 81662 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: 687500 2906.9025 12474.7911 6544.1562 247.9159 -120904.3637 1409.0855 0.0000 0.0000 31954.6286 -65366.8838 311.1694 -65144.0255 -65145.7006 311.1395 -158.9704 -145.6664 459111.4939 64.2399 63.5265 PRESSURE: 687550 176.522 260.504 90.3411 260.504 -354.57 289.814 90.3411 289.814 -55.6263 GPRESSURE: 687550 166.893 120.282 179.834 212.46 -424.944 310.843 56.6104 283.481 122.629 PRESSAVG: 687550 45.7266 41.7725 9.23232 41.7725 -40.9565 -85.744 9.23232 -85.744 -66.3414 GPRESSAVG: 687550 42.7861 34.2488 5.31939 45.4458 -35.7119 -84.3274 27.4867 -82.3829 -62.0724 ENERGY: 687550 2859.5813 12537.2805 6546.4444 281.0296 -120774.9789 1304.2018 0.0000 0.0000 31915.2994 -65331.1420 310.7864 -65110.3374 -65103.3209 311.5633 -77.8915 -45.1409 460051.0039 -20.5238 -18.3328 PRESSURE: 687600 -329.599 -5.0044 54.8827 -5.0044 -57.6918 -7.49078 54.8827 -7.49078 -110.08 GPRESSURE: 687600 -216.894 -23.9555 11.1189 5.61596 -109.865 7.56447 -94.3218 -17.8933 -93.6211 PRESSAVG: 687600 -47.736 -89.1442 -56.3786 -89.1442 -12.0637 -54.7993 -56.3786 -54.7993 96.4175 GPRESSAVG: 687600 -36.0443 -86.0294 -50.3992 -99.5679 -15.5514 -45.9434 -75.5857 -58.2998 83.2612 ENERGY: 687600 2966.3032 12592.3352 6518.3271 266.7706 -120968.7144 1516.9088 0.0000 0.0000 31602.4078 -65505.6616 307.7395 -65284.0115 -65282.5754 309.9316 -165.7902 -140.1266 459517.3573 12.2059 10.5552 PRESSURE: 687650 -310.529 -48.6187 -219.103 -48.6187 -109.995 -124.046 -219.103 -124.046 62.6435 GPRESSURE: 687650 -244.212 -55.7488 -92.9224 236.058 -120.946 -144.694 -173.712 -72.1545 66.7077 PRESSAVG: 687650 5.93086 18.7214 -64.3388 18.7214 42.1045 8.53218 -64.3388 8.53218 -110.9 GPRESSAVG: 687650 -4.74727 12.2127 -67.5776 32.8129 45.8654 12.8317 -64.4878 14.8096 -101.124 ENERGY: 687650 2914.6407 12377.3831 6585.6925 273.6045 -120872.5462 1119.4780 0.0000 0.0000 31992.4245 -65609.3228 311.5374 -65391.7154 -65377.5870 309.7634 -119.2935 -99.4836 458558.2922 -20.9548 -20.0020 PRESSURE: 687700 -197.79 -50.1782 -135.663 -50.1782 -356.253 -120.901 -135.663 -120.901 -358.589 GPRESSURE: 687700 -120.244 -93.217 -38.3322 -37.6619 -325.347 -152.678 -133.888 -29.027 -411.677 PRESSAVG: 687700 -22.51 -17.4992 52.3807 -17.4992 -95.1532 1.2527 52.3807 1.2527 45.3685 GPRESSAVG: 687700 -22.7345 -14.4616 54.944 -13.294 -97.1823 -2.63568 70.1348 -12.2271 45.0089 ENERGY: 687700 2898.9147 12391.8946 6519.0143 254.8950 -120769.2453 1320.7464 0.0000 0.0000 31631.2956 -65752.4848 308.0208 -65529.5380 -65534.8835 309.0123 -304.2104 -285.7562 459593.2415 -24.0982 -24.9693 PRESSURE: 687750 563.527 -152.81 249.615 -152.81 104.049 -340.551 249.615 -340.551 277.456 GPRESSURE: 687750 500.591 -209.846 5.7348 -189.242 231.139 -234.308 233.579 -249.929 321.655 PRESSAVG: 687750 14.1886 7.62829 104.603 7.62829 37.5421 -101.673 104.603 -101.673 60.8355 GPRESSAVG: 687750 13.505 5.16986 96.0596 -5.86027 34.296 -103.723 96.4193 -99.7891 61.7454 ENERGY: 687750 2842.1827 12450.1948 6529.1213 246.9007 -121209.2725 1739.5251 0.0000 0.0000 31639.9797 -65761.3682 308.1054 -65540.0779 -65542.3996 309.2381 315.0108 351.1284 458991.3154 37.5221 36.5155 PRESSURE: 687800 278.466 -107.458 -159.316 -107.458 222.854 -80.0849 -159.316 -80.0849 -4.17008 GPRESSURE: 687800 268.773 -52.6764 -138.334 -130.079 319.474 -108.53 -217.412 -81.6208 22.8957 PRESSAVG: 687800 45.3082 27.4217 16.6429 27.4217 72.086 -21.1807 16.6429 -21.1807 -44.2755 GPRESSAVG: 687800 40.9567 22.8495 20.6271 32.1394 76.56 -20.4572 13.18 -19.8714 -38.6962 ENERGY: 687800 2798.0319 12391.6060 6559.2988 260.6756 -120853.3935 1431.1967 0.0000 0.0000 31571.7293 -65840.8552 307.4408 -65618.5523 -65623.1529 308.1992 165.7164 203.7142 458512.1847 24.3729 26.2735 PRESSURE: 687850 67.0909 24.1053 -124.67 24.1053 249.105 -0.82887 -124.67 -0.82887 -547.545 GPRESSURE: 687850 205.175 105.484 -86.7216 -128.636 159.279 -146.189 -202.039 -26.0679 -500.708 PRESSAVG: 687850 10.3654 18.8826 -130.768 18.8826 79.0357 -38.1647 -130.768 -38.1647 -27.6397 GPRESSAVG: 687850 15.63 22.5493 -125.954 15.4263 78.9348 -47.17 -123.533 -33.9393 -29.6392 ENERGY: 687850 2866.1511 12444.6006 6533.1336 253.4668 -121128.9170 1519.5901 0.0000 0.0000 31746.1128 -65765.8621 309.1389 -65547.5102 -65542.9583 308.7767 -77.1164 -45.4179 458407.3264 20.5871 21.6419 PRESSURE: 687900 -26.408 58.3993 54.9082 58.3993 499.108 -131.653 54.9082 -131.653 -243.71 GPRESSURE: 687900 -37.2508 162.166 44.5869 46.5131 512.773 -9.70935 -145.058 -159.779 -142.639 PRESSAVG: 687900 -1.45028 29.5075 -98.7082 29.5075 21.2517 -26.1691 -98.7082 -26.1691 87.366 GPRESSAVG: 687900 -1.21108 46.2097 -99.1535 15.0774 23.5534 -5.10249 -112.614 -33.3191 88.6209 ENERGY: 687900 2826.1068 12537.7196 6550.1665 254.7167 -120953.2761 1419.6437 0.0000 0.0000 31535.8024 -65829.1204 307.0909 -65606.0568 -65618.8391 309.7095 76.3301 110.9611 459579.6775 35.7225 36.9877 PRESSURE: 687950 -228.786 -48.9117 -280.505 -48.9117 246.758 -91.8818 -280.505 -91.8818 -969.161 GPRESSURE: 687950 -261.427 -85.019 -197.992 -254.36 130.916 -3.60847 -334.716 -24.5056 -802.84 PRESSAVG: 687950 -42.9679 -9.04218 -19.9981 -9.04218 -13.4745 -24.2077 -19.9981 -24.2077 -76.2198 GPRESSAVG: 687950 -44.5495 -14.327 -22.9501 -13.9741 -14.0833 -33.9235 -20.4007 -21.2235 -77.6418 ENERGY: 687950 2904.8394 12469.7297 6518.7155 253.7854 -120879.9634 1274.7403 0.0000 0.0000 31633.4803 -65824.6728 308.0421 -65602.5252 -65613.1102 308.6712 -317.0631 -311.1169 460015.0838 -44.2207 -45.4249 WRITING COORDINATES TO DCD FILE AT STEP 688000 WRITING COORDINATES TO RESTART FILE AT STEP 688000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 688000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 688000 309.065 221.551 -394.771 221.551 646.659 -229.256 -394.771 -229.256 253.468 GPRESSURE: 688000 351.911 281.146 -422.024 51.4578 695.322 -202.326 -202.31 -140.362 218.587 PRESSAVG: 688000 -62.0141 -31.8413 -22.3036 -31.8413 -65.4189 -113.432 -22.3036 -113.432 -31.6689 GPRESSAVG: 688000 -63.5194 -38.5931 -9.47252 -26.9613 -66.9036 -113.202 -12.97 -112.321 -34.6519 TIMING: 688000 CPU: 5261.8, 0.028589/step Wall: 5261.8, 0.028589/step, 0.50825 hours remaining, 81784 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: 688000 2797.3354 12421.3651 6540.2152 265.8968 -121396.4734 1639.5198 0.0000 0.0000 31853.3667 -65878.7745 310.1833 -65664.1011 -65647.0486 309.1256 403.0643 421.9399 458617.6634 -53.0340 -55.0250 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 688000 PRESSURE: 688050 382.153 -370.793 -44.4233 -370.793 177.891 -6.38674 -44.4233 -6.38674 348.785 GPRESSURE: 688050 418.953 -186.98 -232.148 -139.237 135.238 86.1993 52.1762 -156.041 317.312 PRESSAVG: 688050 28.3875 -30.0047 -135.992 -30.0047 -23.013 -86.5941 -135.992 -86.5941 -29.1367 GPRESSAVG: 688050 31.0015 -28.449 -151.042 -21.0704 -28.1082 -80.3238 -129.24 -91.2852 -24.9773 ENERGY: 688050 2841.0895 12358.4059 6484.8306 253.0814 -121311.1224 1621.1585 0.0000 0.0000 31940.5987 -65811.9578 311.0328 -65592.5107 -65591.8195 309.5131 302.9428 290.5007 458764.6921 -7.9207 -7.3613 PRESSURE: 688100 -434.486 147.585 107.279 147.585 -173.499 -190.916 107.279 -190.916 345.146 GPRESSURE: 688100 -418.136 72.9696 112.699 100.176 -5.69834 -283.942 201.961 43.5305 291.266 PRESSAVG: 688100 8.95422 37.072 -81.8862 37.072 90.0216 -80.3411 -81.8862 -80.3411 -1.60485 GPRESSAVG: 688100 15.1013 34.5426 -76.029 17.9171 86.5992 -80.987 -83.1032 -80.5159 2.51426 ENERGY: 688100 2848.5247 12339.2568 6568.2321 265.5360 -120769.4198 1394.7974 0.0000 0.0000 31649.3017 -65703.7711 308.1962 -65478.1795 -65499.1106 309.6325 -87.6129 -44.1895 460083.2307 32.4570 34.7382 PRESSURE: 688150 -76.8163 -250.717 -285.369 -250.717 -169.725 1.29751 -285.369 1.29751 -123.63 GPRESSURE: 688150 -0.759006 -85.0193 -329.157 -154.523 -108.907 -0.51836 -215.84 -2.30708 -159.991 PRESSAVG: 688150 -60.2809 67.9288 16.3499 67.9288 -48.8363 43.4608 16.3499 43.4608 -5.4053 GPRESSAVG: 688150 -65.886 71.116 14.3689 66.1137 -36.9768 44.405 8.7709 46.4539 -3.62155 ENERGY: 688150 2846.6225 12358.7782 6572.9332 266.7776 -120675.3369 1299.2251 0.0000 0.0000 31685.9975 -65645.0028 308.5535 -65426.0227 -65419.5749 308.2525 -123.3903 -89.8855 461026.0037 -38.1742 -35.4948 PRESSURE: 688200 -25.1195 -157.824 121.27 -157.824 -74.3859 -3.95232 121.27 -3.95232 40.3891 GPRESSURE: 688200 -70.1108 -147.247 51.8267 55.9768 -93.3047 92.1708 145.406 -68.5312 128.63 PRESSAVG: 688200 -19.0371 108.189 -29.3925 108.189 -18.9132 -90.0123 -29.3925 -90.0123 -17.6374 GPRESSAVG: 688200 -10.9267 103.597 -26.6097 116.801 -29.0713 -87.2688 -31.642 -101.349 -9.64583 ENERGY: 688200 2855.0463 12402.7066 6552.6629 248.6037 -120782.7599 1330.2110 0.0000 0.0000 31786.3876 -65607.1418 309.5311 -65388.8168 -65379.1027 308.7713 -19.7054 -11.5951 459593.2311 -18.5293 -16.5479 PRESSURE: 688250 -32.6272 -49.7805 161.864 -49.7805 241.132 -65.3531 161.864 -65.3531 194.931 GPRESSURE: 688250 87.0885 -178.13 155.562 -131.221 261.267 -105.354 204.001 -58.066 122.579 PRESSAVG: 688250 63.6696 -10.6985 -0.981292 -10.6985 -57.55 -80.3913 -0.981292 -80.3913 42.004 GPRESSAVG: 688250 63.8142 -5.9187 -0.187987 -8.88139 -53.0042 -84.9025 8.25146 -76.277 37.2828 ENERGY: 688250 2797.2375 12366.1469 6573.2786 241.6849 -120760.5345 1290.5833 0.0000 0.0000 31829.0729 -65662.5304 309.9467 -65441.2524 -65441.6149 309.1616 134.4787 156.9780 459640.0362 16.0412 16.0309 PRESSURE: 688300 240.242 -68.8713 46.8925 -68.8713 124.198 -5.26889 46.8925 -5.26889 370.425 GPRESSURE: 688300 276.719 -133.226 33.7753 -95.1142 131.687 39.8638 68.303 -60.2416 411.429 PRESSAVG: 688300 -1.83556 -68.2319 16.4745 -68.2319 9.52522 -11.856 16.4745 -11.856 102.548 GPRESSAVG: 688300 1.9954 -80.8678 21.4995 -67.9957 7.65923 -10.4849 15.0203 -12.5816 98.9759 ENERGY: 688300 2835.2521 12508.5939 6496.8476 263.5546 -120954.5026 1390.7456 0.0000 0.0000 31774.9295 -65684.5793 309.4195 -65461.8039 -65469.1816 309.2860 244.9551 273.2783 459912.3015 36.7458 36.2102 PRESSURE: 688350 -565.807 177.172 -25.4471 177.172 -149.623 -225.75 -25.4471 -225.75 -333.39 GPRESSURE: 688350 -557.215 127.26 -18.2787 321.264 -175.225 -411.531 -82.0884 -148.698 -217.463 PRESSAVG: 688350 33.39 107.067 112.461 107.067 -23.291 1.86079 112.461 1.86079 -5.0018 GPRESSAVG: 688350 31.7436 115.725 113.968 115.835 -27.6069 0.565456 112.736 4.61225 0.24388 ENERGY: 688350 2878.4975 12304.5149 6583.7694 261.2032 -120849.7250 1329.2880 0.0000 0.0000 31943.7801 -65548.6720 311.0637 -65332.0189 -65316.4423 311.1526 -349.6065 -316.6343 460324.9414 1.6991 1.4602 PRESSURE: 688400 159.417 79.1189 -257.306 79.1189 -292.238 89.6229 -257.306 89.6229 172.881 GPRESSURE: 688400 120.79 98.5209 -221.139 -51.6065 -176.907 36.7262 -254.394 151.63 127.358 PRESSAVG: 688400 77.6564 10.3164 72.591 10.3164 -37.1777 -15.6243 72.591 -15.6243 -9.90101 GPRESSAVG: 688400 70.5869 5.31065 70.1168 7.03807 -30.8791 -22.6011 72.9385 -18.8777 -6.53047 ENERGY: 688400 2887.6055 12376.1336 6444.4779 260.7297 -120804.8474 1365.8826 0.0000 0.0000 32057.7855 -65412.2326 312.1739 -65192.9069 -65186.1315 311.0503 13.3531 23.7471 460066.3496 10.1926 11.0591 PRESSURE: 688450 -18.2503 205.546 41.3162 205.546 19.0651 181.778 41.3162 181.778 215.163 GPRESSURE: 688450 126.892 194.994 73.7406 211.672 -67.1304 148.387 -7.26993 311.715 165.77 PRESSAVG: 688450 -14.2699 -117.695 -41.958 -117.695 55.2655 87.4616 -41.958 87.4616 -68.9782 GPRESSAVG: 688450 -6.0112 -117.22 -31.6377 -129.856 42.6294 105.324 -35.06 96.8357 -70.5889 ENERGY: 688450 2879.2170 12451.0804 6573.8853 266.2694 -120535.8556 1258.0994 0.0000 0.0000 31621.8186 -65485.4854 307.9285 -65255.4246 -65285.9699 310.0156 71.9925 75.1770 460266.1847 -9.3275 -11.3235 PRESSURE: 688500 464.922 -14.3923 3.76775 -14.3923 -207.984 71.8983 3.76775 71.8983 40.9426 GPRESSURE: 688500 423.608 70.5793 -100.024 31.4823 -73.0218 -66.2669 -131.061 126.463 14.5476 PRESSAVG: 688500 -4.14796 62.194 1.67537 62.194 -36.6986 11.968 1.67537 11.968 49.1681 GPRESSAVG: 688500 -6.65176 55.606 -5.01004 81.187 -29.4357 8.03737 -14.57 2.99827 48.8277 TIMING: 688500 CPU: 5275.98, 0.0283524/step Wall: 5275.98, 0.0283524/step, 0.500105 hours remaining, 81656 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: 688500 2932.5869 12377.7754 6523.2502 258.2040 -120845.9445 1521.7413 0.0000 0.0000 31848.8012 -65383.5855 310.1389 -65162.4361 -65156.9641 310.2612 99.2936 121.7114 458656.8548 2.7738 4.2467 PRESSURE: 688550 83.57 -101.939 -123.53 -101.939 426.324 -56.6644 -123.53 -56.6644 390.085 GPRESSURE: 688550 126.467 -112.808 -188.881 -97.716 434.648 -55.3544 -105.916 -109.877 432.665 PRESSAVG: 688550 43.4556 -14.9498 -112.369 -14.9498 22.093 -56.2468 -112.369 -56.2468 -11.6099 GPRESSAVG: 688550 40.9494 -5.96413 -125.86 -33.3213 28.1266 -72.8627 -102.964 -43.8035 -7.26633 ENERGY: 688550 2907.5938 12530.6926 6512.8723 267.5659 -120892.1448 1395.7597 0.0000 0.0000 31960.3040 -65317.3565 311.2247 -65091.9881 -65100.1686 311.0186 299.9932 331.2599 458270.5775 17.9796 20.6032 PRESSURE: 688600 -314.891 -96.5231 -26.0854 -96.5231 -137.646 35.6419 -26.0854 35.6419 -650.073 GPRESSURE: 688600 -377.926 -93.5062 77.1531 -71.6079 -39.2186 58.0019 -17.429 132.514 -634.176 PRESSAVG: 688600 -11.6496 -3.49022 6.5212 -3.49022 -65.985 130.313 6.5212 130.313 -55.3216 GPRESSAVG: 688600 -14.7765 -12.7048 11.553 -0.0813198 -71.8083 133.498 0.449284 119.455 -51.075 ENERGY: 688600 2934.3200 12390.7281 6550.4093 273.3201 -120698.0317 1124.3590 0.0000 0.0000 31960.0891 -65464.8062 311.2226 -65244.9501 -65232.3649 310.8345 -367.5366 -350.4403 459701.9557 -44.3188 -45.8866 PRESSURE: 688650 -187.887 -11.4811 -10.5422 -11.4811 116.728 19.7989 -10.5422 19.7989 -46.7211 GPRESSURE: 688650 -88.9185 126.001 -4.08637 254.501 121.204 169.626 -47.5841 3.93471 -62.6502 PRESSAVG: 688650 -52.7538 101.029 -32.6641 101.029 74.2078 81.7339 -32.6641 81.7339 -28.3366 GPRESSAVG: 688650 -50.7327 111.711 -20.1794 109.284 75.2491 82.3885 -31.3577 89.3462 -33.8853 ENERGY: 688650 2899.5251 12520.9876 6529.9872 265.4823 -120711.4982 1268.5252 0.0000 0.0000 31719.2711 -65507.7196 308.8775 -65284.7284 -65284.2966 310.9291 -39.2935 -10.1214 460451.6273 -2.2942 -3.1230 PRESSURE: 688700 13.9152 105.84 -132.405 105.84 17.606 74.5883 -132.405 74.5883 378.692 GPRESSURE: 688700 100.328 83.0877 -75.4818 78.9462 -49.4801 74.6105 -104.281 55.6606 446.845 PRESSAVG: 688700 -51.8615 -40.9858 -57.5169 -40.9858 -25.4981 -64.6982 -57.5169 -64.6982 72.5604 GPRESSAVG: 688700 -43.3837 -44.7293 -79.9918 -45.8878 -26.5956 -56.6634 -45.0652 -72.7518 72.2579 ENERGY: 688700 2872.4232 12414.9924 6546.2133 273.0836 -120955.9161 1487.7382 0.0000 0.0000 31873.3550 -65488.1103 310.3780 -65268.8978 -65255.7409 309.9753 136.7378 165.8974 459178.7615 -1.5997 0.7595 PRESSURE: 688750 -82.7946 322.093 -29.2406 322.093 -5.83523 181.047 -29.2406 181.047 -123.071 GPRESSURE: 688750 49.7519 289.462 -2.86417 307.3 -40.9821 328.235 12.426 116.643 -98.7629 PRESSAVG: 688750 -24.0949 160.667 41.0484 160.667 -78.6446 -8.33577 41.0484 -8.33577 -34.6404 GPRESSAVG: 688750 -32.6391 160.042 48.018 158.69 -77.1725 -20.9386 28.2682 0.80285 -32.3922 ENERGY: 688750 2953.6326 12590.6618 6484.4314 257.1450 -120753.2223 1347.8315 0.0000 0.0000 31854.2326 -65265.2874 310.1917 -65039.1123 -65055.5652 310.1702 -70.5671 -29.9977 459422.1441 -45.7933 -47.4013 PRESSURE: 688800 164.791 -90.5942 -196.29 -90.5942 102.404 27.7224 -196.29 27.7224 303.443 GPRESSURE: 688800 194.687 -109.18 -234.138 87.217 104.174 -67.2041 -254.549 48.7176 342.974 PRESSAVG: 688800 -83.8534 36.0203 -70.9553 36.0203 9.39697 55.0434 -70.9553 55.0434 -71.0195 GPRESSAVG: 688800 -87.8485 49.0483 -65.0607 50.5304 14.2911 51.2422 -72.4233 51.4654 -76.1605 ENERGY: 688800 2988.3065 12481.5012 6512.3802 280.3884 -120630.5429 1344.0679 0.0000 0.0000 31808.4565 -65215.4423 309.7460 -64989.1016 -65003.9068 310.9314 190.2127 213.9450 460661.4382 -48.4920 -49.9060 PRESSURE: 688850 494.695 -1.7892 49.0623 -1.7892 -302.19 42.7468 49.0623 42.7468 -170.498 GPRESSURE: 688850 410.176 98.9881 -15.884 -110.984 -210.134 179.603 51.9622 234.694 -67.6215 PRESSAVG: 688850 -34.4531 27.2076 -9.39298 27.2076 2.89249 29.7996 -9.39298 29.7996 51.8895 GPRESSAVG: 688850 -32.1027 13.8438 -12.3493 23.7882 -4.26503 39.3626 -12.5651 22.4198 53.4012 ENERGY: 688850 2917.0035 12466.7223 6553.8971 275.3556 -120717.7105 1439.3069 0.0000 0.0000 31866.1527 -65199.2723 310.3078 -64976.5581 -64976.0340 311.1128 7.3358 44.1403 460732.6823 6.7763 5.6778 PRESSURE: 688900 -153.437 -59.6637 7.27793 -59.6637 -226.594 -232.577 7.27793 -232.577 -103.284 GPRESSURE: 688900 -260.701 -227.666 -22.5597 5.53272 -158.543 -196.747 121.525 -133.849 12.7945 PRESSAVG: 688900 52.6841 1.70084 -96.5656 1.70084 0.202924 0.115947 -96.5656 0.115947 1.88506 GPRESSAVG: 688900 40.5915 -0.235904 -99.7062 -2.04747 10.7173 -9.1063 -98.4631 4.30775 1.06441 ENERGY: 688900 2913.1723 12559.9166 6440.2673 264.1370 -120659.9524 1317.2017 0.0000 0.0000 32070.3745 -65094.8829 312.2965 -64876.0724 -64858.8774 311.3950 -161.1046 -135.4830 460467.9242 18.2574 17.4577 PRESSURE: 688950 -442.219 -197.507 73.1861 -197.507 -289.827 -108.457 73.1861 -108.457 -77.0897 GPRESSURE: 688950 -339.285 -244.938 73.2118 -79.187 -258.621 -82.2255 76.5282 -75.799 -142.5 PRESSAVG: 688950 -27.6008 49.3763 7.33402 49.3763 14.1807 32.6871 7.33402 32.6871 -36.5026 GPRESSAVG: 688950 -17.0141 47.2833 9.17148 39.0358 11.7939 38.5252 15.2199 34.0879 -40.255 ENERGY: 688950 2948.2509 12600.0751 6518.5531 253.2552 -120631.7250 1305.4282 0.0000 0.0000 32004.7451 -65001.4174 311.6574 -64774.9192 -64785.3518 311.8407 -269.7118 -246.8018 459157.4896 -16.6409 -15.1584 PRESSURE: 689000 -34.2422 -218.586 119.245 -218.586 211.065 -196.145 119.245 -196.145 -353.209 GPRESSURE: 689000 -179.977 -203.358 134.345 -324.256 378.856 -132.909 183.503 32.5652 -262.964 PRESSAVG: 689000 76.2813 9.57223 34.4803 9.57223 42.1539 138.021 34.4803 138.021 -58.716 GPRESSAVG: 689000 73.5674 18.2288 37.9548 14.8822 36.3897 146.886 33.615 139.868 -48.089 TIMING: 689000 CPU: 5290.09, 0.0282162/step Wall: 5290.09, 0.0282162/step, 0.493784 hours remaining, 81735 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: 689000 2928.1088 12465.6205 6561.7954 256.3683 -120569.9821 1218.1392 0.0000 0.0000 32147.4476 -64992.5024 313.0470 -64766.3234 -64774.1084 312.0058 -58.7956 -21.3615 459897.5561 19.9064 20.6227 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 689000 WRITING COORDINATES TO DCD FILE AT STEP 689000 WRITING COORDINATES TO RESTART FILE AT STEP 689000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 689000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 689050 14.2786 -15.3825 -145.858 -15.3825 56.7041 -67.8282 -145.858 -67.8282 24.0411 GPRESSURE: 689050 45.6332 -64.9597 -217.542 36.7737 117.924 -28.1875 -36.5711 -51.9397 7.60948 PRESSAVG: 689050 -33.1712 -54.2122 -26.2928 -54.2122 -50.4151 -45.0778 -26.2928 -45.0778 7.042 GPRESSAVG: 689050 -41.7504 -55.4567 -34.2006 -56.262 -46.1821 -47.5883 -31.4977 -41.1617 5.09056 ENERGY: 689050 2922.3315 12617.3738 6539.2246 263.9064 -121037.7947 1663.5432 0.0000 0.0000 32091.7108 -64939.7044 312.5043 -64714.5607 -64716.0224 312.3319 31.6746 57.0555 460350.2505 -25.5148 -27.6140 PRESSURE: 689100 421.777 -21.5831 -334.265 -21.5831 -226.984 62.945 -334.265 62.945 -125.768 GPRESSURE: 689100 451.097 -49.5793 -303.49 -98.0832 -208.022 1.93911 -182.507 -72.5941 -76.3637 PRESSAVG: 689100 24.8491 110.494 -53.7494 110.494 33.2532 -58.588 -53.7494 -58.588 124.188 GPRESSAVG: 689100 39.2045 107.452 -50.3764 98.7292 34.4186 -68.1251 -58.1144 -69.2134 111.855 ENERGY: 689100 2912.5541 12591.7661 6535.1693 236.7533 -120684.7033 1485.8705 0.0000 0.0000 31884.9305 -65037.6594 310.4907 -64811.8900 -64816.3058 312.3880 23.0084 55.5707 460856.1391 60.7633 61.8261 PRESSURE: 689150 128.738 6.00423 15.6539 6.00423 -364.177 291.089 15.6539 291.089 48.2223 GPRESSURE: 689150 110.324 73.2157 -4.65847 80.582 -317.699 209.196 -67.5408 302.379 57.8336 PRESSAVG: 689150 1.86274 61.9126 5.9369 61.9126 -2.62931 8.54409 5.9369 8.54409 -46.918 GPRESSAVG: 689150 -1.75822 47.7591 -3.07142 72.4136 -11.1995 13.9895 7.31018 -0.454792 -36.1923 ENERGY: 689150 2932.6485 12632.2139 6558.5301 243.5288 -120999.6267 1505.9058 0.0000 0.0000 32002.0676 -65124.7320 311.6313 -64902.5506 -64893.7158 311.5335 -62.4056 -49.8473 460232.1791 -15.8948 -16.3833 PRESSURE: 689200 -100.864 220.202 -105.472 220.202 -188.524 -258.967 -105.472 -258.967 207.631 GPRESSURE: 689200 -72.3739 214.841 -118.665 184.23 -123.528 -240.725 -90.4247 -235.243 160.117 PRESSAVG: 689200 3.2952 165.935 -70.4886 165.935 48.0059 -6.29167 -70.4886 -6.29167 -14.5067 GPRESSAVG: 689200 -0.843296 180.472 -71.35 159.671 51.7636 -12.6634 -59.499 2.85885 -13.5305 ENERGY: 689200 2907.4531 12515.2123 6532.1506 259.7860 -120979.6080 1462.2272 0.0000 0.0000 32141.7995 -65160.9794 312.9920 -64936.1327 -64940.6540 311.8518 -27.2524 -11.9280 459691.9188 12.2648 12.4633 PRESSURE: 689250 10.0927 -260.365 -396.642 -260.365 -450.721 -372.121 -396.642 -372.121 -435.584 GPRESSURE: 689250 -10.7999 -281.429 -320.996 -228.865 -445.581 -241.594 -337.561 -338.252 -326.253 PRESSAVG: 689250 -80.7766 132.72 -90.3214 132.72 -106.746 68.7912 -90.3214 68.7912 -11.6592 GPRESSAVG: 689250 -77.8387 121.146 -84.1666 136.486 -108.99 80.4174 -93.5285 62.3537 -10.7847 ENERGY: 689250 2913.5663 12538.8410 6563.3942 267.9924 -120741.3017 1356.2351 0.0000 0.0000 31857.1418 -65244.1309 310.2201 -65017.3042 -65029.0343 311.3775 -292.0708 -260.8781 460217.4202 -66.3941 -65.8713 PRESSURE: 689300 226.851 205.227 113.213 205.227 460.677 35.793 113.213 35.793 274.042 GPRESSURE: 689300 191.408 189.028 24.7653 277.75 569.713 80.8708 244.159 56.2007 283.583 PRESSAVG: 689300 -6.681 107.321 49.9577 107.321 -52.9074 89.7506 49.9577 89.7506 -4.93575 GPRESSAVG: 689300 -2.94764 104.417 50.5441 108.017 -59.3072 88.5455 47.5941 96.8198 -3.49308 ENERGY: 689300 2853.2899 12619.1511 6525.9112 275.1398 -121180.5446 1675.2175 0.0000 0.0000 32014.9356 -65216.8996 311.7567 -64992.7283 -64995.2677 311.2852 320.5230 348.2347 458998.2971 -21.5081 -21.9160 PRESSURE: 689350 -39.2432 126.722 -346.812 126.722 317.684 243.08 -346.812 243.08 276.702 GPRESSURE: 689350 -6.70475 123.733 -383.613 67.3861 377.802 61.3097 -310.992 256.213 225.114 PRESSAVG: 689350 16.6408 161.584 -158.943 161.584 4.66578 163.889 -158.943 163.889 19.1178 GPRESSAVG: 689350 16.1346 167.695 -151.535 154.238 10.3479 161.619 -161.449 163.216 12.8227 ENERGY: 689350 2845.8449 12616.7920 6547.6345 260.8263 -120999.9843 1570.0596 0.0000 0.0000 32055.1181 -65103.7089 312.1479 -64882.7201 -64873.5052 311.9376 185.0477 198.7372 459125.1761 13.4748 13.1017 PRESSURE: 689400 115.188 190.099 -194.539 190.099 376.881 -167.234 -194.539 -167.234 15.368 GPRESSURE: 689400 66.6495 215.674 -188.683 240.01 441.253 -264.901 -240.335 -190.434 62.0255 PRESSAVG: 689400 -9.88965 66.6746 -66.8004 66.6746 37.3356 -141.509 -66.8004 -141.509 -87.0753 GPRESSAVG: 689400 -4.65901 59.6408 -78.5306 87.4195 27.4634 -138.486 -62.3992 -147.577 -84.0872 ENERGY: 689400 2878.6787 12542.5131 6533.3163 278.5864 -120984.8034 1601.3063 0.0000 0.0000 32080.1991 -65070.2035 312.3922 -64845.9543 -64849.5939 312.1384 169.1457 189.9759 458398.5363 -19.8765 -20.4276 PRESSURE: 689450 54.1203 114.394 -197.509 114.394 -644.708 -44.4062 -197.509 -44.4062 248.631 GPRESSURE: 689450 21.2928 47.4859 -125.685 -1.34812 -577.98 74.4163 -334.595 -192.509 252.039 PRESSAVG: 689450 -39.6809 -109.553 -57.161 -109.553 -31.5102 70.4987 -57.161 70.4987 47.4849 GPRESSAVG: 689450 -46.7633 -103.63 -52.3144 -123.848 -17.6533 75.3262 -54.2692 73.1348 38.5804 ENERGY: 689450 2933.2787 12399.8531 6481.6345 253.4956 -120669.1572 1442.3396 0.0000 0.0000 32097.3119 -65061.2437 312.5588 -64835.0050 -64848.7871 311.5457 -113.9857 -101.5493 459729.1970 -7.9021 -8.6120 PRESSURE: 689500 -38.9943 141.301 -67.558 141.301 347.252 -31.4383 -67.558 -31.4383 -95.4277 GPRESSURE: 689500 35.949 161.504 -157.855 139.391 218.004 89.6629 -91.9727 -63.867 18.4051 PRESSAVG: 689500 -49.9001 152.675 -84.1352 152.675 -64.5985 14.3369 -84.1352 14.3369 -87.6607 GPRESSAVG: 689500 -46.8189 156.159 -87.5436 152.892 -70.6234 14.136 -76.4186 13.4081 -80.8094 TIMING: 689500 CPU: 5304.28, 0.0283772/step Wall: 5304.28, 0.0283772/step, 0.492659 hours remaining, 81655 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: 689500 2892.5258 12426.1256 6601.5984 269.2250 -120846.5768 1524.5936 0.0000 0.0000 32035.3625 -65097.1460 311.9556 -64872.0688 -64882.3187 312.3410 70.9434 90.7862 459785.5069 -67.3865 -66.0839 PRESSURE: 689550 -78.7733 75.6692 257.676 75.6692 -361.506 67.4125 257.676 67.4125 91.1761 GPRESSURE: 689550 84.3274 262.536 151.729 -123.657 -463.823 20.6944 316.943 159.13 95.9385 PRESSAVG: 689550 24.2015 35.0562 118.074 35.0562 -2.81972 51.3583 118.074 51.3583 -30.7115 GPRESSAVG: 689550 30.5819 25.1308 126.967 41.1904 -1.73495 53.5257 111.516 51.3295 -35.6858 ENERGY: 689550 2920.8329 12569.0111 6549.9371 267.2279 -120908.6784 1491.1924 0.0000 0.0000 31890.8812 -65219.5958 310.5486 -64996.4209 -64997.5106 311.9138 -116.3678 -94.5191 458973.9329 -3.1099 -2.2796 PRESSURE: 689600 202.526 223.174 133.697 223.174 -67.8819 49.3266 133.697 49.3266 -87.3837 GPRESSURE: 689600 118.227 196.363 143.659 70.3212 -33.5838 134.288 185.926 63.4537 69.4638 PRESSAVG: 689600 -68.938 -74.6114 23.017 -74.6114 78.8606 -17.1036 23.017 -17.1036 43.8965 GPRESSAVG: 689600 -71.0336 -80.0968 18.2674 -83.6597 79.7237 -36.1407 30.1646 -9.67589 48.7792 ENERGY: 689600 2828.0205 12406.7791 6531.3632 269.4324 -120677.4815 1361.3494 0.0000 0.0000 31935.5971 -65344.9398 310.9841 -65125.9705 -65109.5419 311.6558 15.7534 51.3689 458054.2358 17.9397 19.1564 PRESSURE: 689650 -303.016 47.508 324.295 47.508 -504.652 -112.365 324.295 -112.365 134.41 GPRESSURE: 689650 -193.826 130.253 240.447 -69.6791 -513.449 0.098251 224.423 -98.6673 80.3683 PRESSAVG: 689650 -56.0611 99.7095 109.812 99.7095 -63.855 30.1944 109.812 30.1944 -91.9862 GPRESSAVG: 689650 -54.3405 91.3011 112.773 100.804 -62.4304 48.1154 108.986 13.4916 -91.1953 ENERGY: 689650 2867.6790 12512.5994 6549.4025 270.5571 -120478.3223 1086.9143 0.0000 0.0000 31868.3871 -65322.7829 310.3296 -65105.3616 -65086.5184 310.1263 -224.4194 -208.9691 459106.7004 -70.6341 -69.3221 PRESSURE: 689700 248.635 174.625 -278.599 174.625 446.133 147.49 -278.599 147.49 226.312 GPRESSURE: 689700 339.956 238.06 -135.751 212.194 550.021 64.9565 -198.275 38.7333 188.968 PRESSAVG: 689700 18.494 72.9598 -15.3201 72.9598 74.8508 67.2391 -15.3201 67.2391 54.4983 GPRESSAVG: 689700 23.4153 82.8777 -18.3373 73.9506 79.4688 46.4536 -12.0457 69.1607 47.601 ENERGY: 689700 2838.2280 12459.5060 6589.2290 272.8007 -120942.0089 1465.9605 0.0000 0.0000 32170.7187 -65145.5659 313.2736 -64921.2344 -64930.9751 312.0630 307.0266 359.6485 457762.9776 49.2810 50.1617 PRESSURE: 689750 -96.1934 -86.8051 85.7702 -86.8051 -107.796 39.1097 85.7702 39.1097 -46.4072 GPRESSURE: 689750 -79.1646 -94.9109 -62.2466 43.0728 -16.4884 184.69 164.895 106.188 -61.04 PRESSAVG: 689750 -21.2408 -61.7091 -9.56838 -61.7091 -33.9175 -120.665 -9.56838 -120.665 35.4453 GPRESSAVG: 689750 -21.4497 -66.7399 -3.25837 -56.0665 -31.4524 -108.452 -17.4233 -116.676 38.3019 ENERGY: 689750 2903.6873 12441.4401 6565.7430 259.3158 -120908.5800 1475.5243 0.0000 0.0000 31980.0755 -65282.7940 311.4172 -65058.4925 -65064.9822 311.6030 -83.4656 -52.2310 458563.8188 -6.5710 -4.8667 PRESSURE: 689800 35.9752 -206.437 -127.717 -206.437 27.2303 -26.3555 -127.717 -26.3555 237.763 GPRESSURE: 689800 23.8222 -137.314 -235.378 -201.788 50.116 -12.6435 -26.2331 -124.202 288.972 PRESSAVG: 689800 -35.1655 14.1246 39.6952 14.1246 -59.0279 14.0304 39.6952 14.0304 -0.801264 GPRESSAVG: 689800 -36.5704 12.7565 28.789 12.748 -59.0411 5.78453 47.8659 14.0728 1.34304 ENERGY: 689800 2867.4464 12531.2757 6573.3737 263.0231 -121394.5201 1780.3356 0.0000 0.0000 31994.2563 -65384.8093 311.5553 -65163.4622 -65160.8223 312.0343 100.3229 120.9699 458507.9564 -31.6649 -31.4228 PRESSURE: 689850 -471.873 63.0423 -97.8162 63.0423 -112.098 8.72249 -97.8162 8.72249 -172.171 GPRESSURE: 689850 -436.62 95.4241 -51.2236 72.0244 -114.56 52.4358 -220.634 7.21963 -142.094 PRESSAVG: 689850 -40.6033 -23.198 -7.07121 -23.198 49.9159 -89.2741 -7.07121 -89.2741 12.6232 GPRESSAVG: 689850 -41.5264 -12.7236 -10.381 -20.3632 58.1762 -80.8039 -7.37144 -81.5108 8.28699 ENERGY: 689850 2849.2601 12499.3377 6627.6581 268.8749 -120813.4366 1314.9220 0.0000 0.0000 31976.4748 -65276.9091 311.3821 -65058.1559 -65048.0476 310.9417 -252.0472 -231.0911 459145.9307 7.3119 8.3123 PRESSURE: 689900 119.981 33.7822 187.337 33.7822 316.74 -9.85893 187.337 -9.85893 344.814 GPRESSURE: 689900 154.767 10.3284 187.427 36.9448 275.929 -59.0541 186.05 -19.5143 448.028 PRESSAVG: 689900 109.901 1.66212 10.0228 1.66212 45.6209 114.744 10.0228 114.744 -98.8337 GPRESSAVG: 689900 117.655 -4.73094 12.4929 1.34679 37.6577 116.973 7.27794 113.648 -95.5507 ENERGY: 689900 2849.3900 12544.0332 6557.9357 262.9388 -121204.5679 1780.4759 0.0000 0.0000 31887.6623 -65322.1320 310.5173 -65100.5461 -65099.9132 310.7821 260.5117 292.9079 459147.3766 18.8961 19.9207 PRESSURE: 689950 -215.174 6.28312 -369.721 6.28312 82.6594 5.87033 -369.721 5.87033 241.169 GPRESSURE: 689950 -159.139 -36.5617 -266.663 -114.326 49.5752 8.68791 -447.538 188.827 295.825 PRESSAVG: 689950 -28.2325 66.7077 60.3297 66.7077 9.96617 0.897166 60.3297 0.897166 25.3712 GPRESSAVG: 689950 -30.3368 69.0375 46.4397 70.3354 12.059 -6.2722 61.4058 15.1845 20.5655 ENERGY: 689950 2910.4884 12605.0238 6544.9812 268.7095 -120878.7116 1319.1458 0.0000 0.0000 31970.0343 -65260.3287 311.3194 -65038.4595 -65041.0246 310.6205 36.2182 62.0870 459792.9096 2.3683 0.7626 PRESSURE: 690000 -291.304 51.5327 271.088 51.5327 -331.23 -137.959 271.088 -137.959 198.982 GPRESSURE: 690000 -255.903 -94.7766 394.504 193.652 -326.226 -114.075 -10.9212 -209.779 221.579 PRESSAVG: 690000 47.6259 17.7383 -48.393 17.7383 -97.9207 120.672 -48.393 120.672 -10.9444 GPRESSAVG: 690000 46.7352 21.035 -42.0415 21.4402 -96.8644 117.8 -57.2827 115.398 -12.8474 TIMING: 690000 CPU: 5318.5, 0.0284514/step Wall: 5318.5, 0.0284514/step, 0.489997 hours remaining, 81731 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: 690000 2884.1965 12461.5085 6553.0291 261.0840 -120783.5052 1354.5214 0.0000 0.0000 31974.0025 -65295.1633 311.3581 -65072.1347 -65075.4855 311.1183 -141.1841 -120.1836 459018.0434 -20.4131 -20.9922 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 690000 WRITING COORDINATES TO DCD FILE AT STEP 690000 WRITING COORDINATES TO RESTART FILE AT STEP 690000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 690000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 690050 98.3913 -15.5701 -210.449 -15.5701 142.524 47.9439 -210.449 47.9439 5.66939 GPRESSURE: 690050 78.1695 -17.8919 -103.565 -50.1305 163.7 64.3585 -356.389 -56.5999 123.598 PRESSAVG: 690050 6.85383 109.137 55.5491 109.137 -41.3288 -93.65 55.5491 -93.65 39.266 GPRESSAVG: 690050 4.91521 115.751 57.3356 104.241 -45.9214 -86.1976 49.1927 -101.321 37.6452 ENERGY: 690050 2872.4880 12433.7861 6609.7584 260.7412 -120830.8552 1350.4109 0.0000 0.0000 32070.6869 -65232.9838 312.2995 -65010.2594 -65011.8291 310.5551 82.1949 121.8225 458369.8835 1.5970 -1.1203 PRESSURE: 690100 235.963 -204.937 264.319 -204.937 439.952 126.149 264.319 126.149 25.2787 GPRESSURE: 690100 288.773 -224.619 283.419 -303.854 423.327 172.117 217.892 80.3937 64.6985 PRESSAVG: 690100 64.3052 -31.4439 83.6935 -31.4439 85.1097 20.2543 83.6935 20.2543 15.844 GPRESSAVG: 690100 65.2075 -28.0602 81.2283 -32.2059 83.3791 20.0365 87.8007 16.3097 17.967 ENERGY: 690100 2911.0889 12605.7288 6542.7667 280.9353 -121165.8237 1705.3591 0.0000 0.0000 31844.0504 -65275.8945 310.0926 -65053.6248 -65053.4442 310.9106 233.7313 258.9328 457519.7276 55.0863 55.5178 PRESSURE: 690150 722.333 -154.614 438.394 -154.614 352.07 194.08 438.394 194.08 733.21 GPRESSURE: 690150 683.378 -190.273 305.418 -97.0336 456.779 326.668 282.463 256.018 721.983 PRESSAVG: 690150 27.567 15.2515 40.1629 15.2515 26.3881 72.0774 40.1629 72.0774 14.9023 GPRESSAVG: 690150 35.3605 12.4314 45.3391 15.6983 24.3874 71.7765 30.7081 79.8244 9.10283 ENERGY: 690150 2897.4351 12455.5205 6553.9221 263.3737 -121121.3367 1586.5933 0.0000 0.0000 32060.9685 -65303.5235 312.2049 -65081.9386 -65080.5069 311.3637 602.5376 620.7135 457294.6449 22.9525 22.9503 PRESSURE: 690200 -120.165 -188.018 193.475 -188.018 121.715 -38.1578 193.475 -38.1578 -439.472 GPRESSURE: 690200 -50.1268 -97.7895 56.1138 -192.324 74.1163 -27.09 100.07 -140.375 -362.424 PRESSAVG: 690200 101.374 -0.307844 55.6591 -0.307844 -100.976 41.1619 55.6591 41.1619 75.9619 GPRESSAVG: 690200 97.4903 17.2929 52.6047 -4.70379 -99.8904 45.4649 65.4626 32.9763 82.582 ENERGY: 690200 2888.4444 12433.1215 6545.2077 271.8986 -120870.3553 1532.3834 0.0000 0.0000 32012.3157 -65186.9840 311.7311 -64963.6495 -64970.2754 311.2880 -145.9741 -112.8114 458629.0420 25.4533 26.7273 PRESSURE: 690250 303.397 573.759 116.771 573.759 223.52 43.7471 116.771 43.7471 257.738 GPRESSURE: 690250 258.572 520.608 83.8308 416.535 248.23 14.8922 246.056 36.8365 276.59 PRESSAVG: 690250 19.2671 111.046 11.0323 111.046 95.7397 82.0924 11.0323 82.0924 68.689 GPRESSAVG: 690250 24.3961 95.4777 14.9708 103.253 94.6087 73.0519 10.4595 85.5498 64.2676 ENERGY: 690250 2857.8083 12493.5571 6618.6289 249.6971 -120861.2327 1567.2277 0.0000 0.0000 31793.6667 -65280.6468 309.6020 -65057.0894 -65059.3186 311.6796 261.5516 261.1310 458411.7350 61.2319 61.0908 PRESSURE: 690300 496.339 -306.219 -82.5951 -306.219 -405.959 -241.326 -82.5951 -241.326 -107.111 GPRESSURE: 690300 526.767 -335.141 20.6799 -191.916 -362.156 -155.081 -77.8753 -311.93 -106.998 PRESSAVG: 690300 104.602 84.7607 -7.10953 84.7607 -0.117375 64.8199 -7.10953 64.8199 -99.9567 GPRESSAVG: 690300 105.336 89.806 -18.779 87.63 3.31504 64.179 -1.83271 67.9646 -107.483 ENERGY: 690300 2879.9831 12515.0650 6563.1273 255.7532 -121062.9076 1511.5150 0.0000 0.0000 32032.1005 -65305.3636 311.9238 -65080.8320 -65089.0702 311.9032 -5.5771 19.2042 458829.8444 1.5094 0.3892 PRESSURE: 690350 356.881 383.959 377.325 383.959 -28.6731 -82.8493 377.325 -82.8493 172.514 GPRESSURE: 690350 236.905 460.062 342.492 293.656 113.835 60.2962 320.921 -161.902 168.448 PRESSAVG: 690350 29.4299 98.3667 -88.6692 98.3667 -81.7099 26.6254 -88.6692 26.6254 167.424 GPRESSAVG: 690350 30.999 101.762 -82.8549 110.335 -83.2943 31.552 -90.5764 22.5388 168.614 ENERGY: 690350 2896.6859 12528.2325 6574.5944 262.1089 -120950.5279 1404.3066 0.0000 0.0000 31989.1458 -65295.4538 311.5055 -65071.4889 -65081.5797 311.2834 166.9072 173.0629 458772.7592 38.3812 38.7729 LDB: TIME 5336.04 LOAD: AVG 2.57678 MAX 2.72739 PROXIES: TOTAL 426 MAXPE 7 MAXPATCH 8 None 0.653848 LDB: TIME 5336.04 LOAD: AVG 2.57678 MAX 2.62795 PROXIES: TOTAL 446 MAXPE 9 MAXPATCH 9 Refine 0.653848 PRESSURE: 690400 -55.8226 -271.288 134.38 -271.288 36.6445 -9.23193 134.38 -9.23193 -15.7812 GPRESSURE: 690400 -55.1235 -275.471 141.329 -260.992 45.0001 -37.8909 101.297 -38.9854 45.3191 PRESSAVG: 690400 -22.4139 85.9377 81.9943 85.9377 10.374 -23.0833 81.9943 -23.0833 -15.3783 GPRESSAVG: 690400 -25.6521 88.394 84.9821 64.1696 8.27136 -29.5589 80.2254 -18.7211 -7.60278 ENERGY: 690400 2852.6266 12497.5794 6518.3045 247.6066 -120801.7247 1345.8254 0.0000 0.0000 32012.1160 -65327.6662 311.7292 -65105.7389 -65104.6510 311.0962 -11.6531 11.7319 459227.3579 -9.1394 -8.3278 PRESSURE: 690450 146.811 152.898 3.61684 152.898 -54.5957 19.0722 3.61684 19.0722 -78.4961 GPRESSURE: 690450 133.502 -28.1103 63.2699 15.062 23.5396 -65.1507 -96.5829 -89.1803 -105.071 PRESSAVG: 690450 31.838 -112.158 -39.5969 -112.158 -104.917 73.6843 -39.5969 73.6843 100.497 GPRESSAVG: 690450 27.346 -108.732 -33.6924 -111.07 -94.1532 74.1887 -53.1092 64.37 84.8866 ENERGY: 690450 2877.2632 12409.8930 6555.5489 269.7123 -120817.1868 1472.1373 0.0000 0.0000 31753.3360 -65479.2960 309.2092 -65261.8964 -65247.7111 310.6977 4.5730 17.3234 458975.9229 9.1396 6.0265 PRESSURE: 690500 18.1064 -169.954 2.86964 -169.954 81.3647 121.141 2.86964 121.141 -478.169 GPRESSURE: 690500 61.7961 -51.369 35.6258 -39.2397 84.7692 107.545 167.302 54.2227 -449.775 PRESSAVG: 690500 30.3982 26.5701 25.4863 26.5701 -13.907 -10.0208 25.4863 -10.0208 -0.00530922 GPRESSAVG: 690500 35.4109 25.167 27.2977 30.4418 -22.8593 -12.4712 34.9248 -5.64734 3.19974 TIMING: 690500 CPU: 5332.71, 0.0284091/step Wall: 5332.71, 0.0284091/step, 0.485322 hours remaining, 81645 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: 690500 2871.8192 12485.8893 6534.0054 260.7927 -120798.9594 1340.5404 0.0000 0.0000 31840.5243 -65465.3882 310.0583 -65244.4288 -65244.6025 310.2777 -126.2328 -101.0699 459366.3178 5.4953 5.2504 PRESSURE: 690550 256.849 227.454 54.6055 227.454 497.991 -95.9822 54.6055 -95.9822 -351.128 GPRESSURE: 690550 307.135 87.4263 -59.5606 289.679 414.081 -137.735 48.7468 27.7668 -234.524 PRESSAVG: 690550 -16.4297 36.1002 -9.06231 36.1002 8.85012 26.0928 -9.06231 26.0928 -17.8066 GPRESSAVG: 690550 -13.1066 22.893 -21.9805 39.3287 11.6485 23.8766 -10.5659 22.5618 -15.8192 ENERGY: 690550 2841.6644 12380.7573 6554.2692 246.6711 -120957.1027 1524.8597 0.0000 0.0000 31841.0801 -65567.8010 310.0637 -65348.2526 -65342.0762 310.2580 134.5707 162.2304 458338.6047 -8.4621 -5.7591 PRESSURE: 690600 103.376 -226.539 133.052 -226.539 233.905 -58.4755 133.052 -58.4755 178.989 GPRESSURE: 690600 171.756 -255.601 52.4324 -198.981 192.834 -81.0059 245.884 3.12892 188.119 PRESSAVG: 690600 9.98111 33.6739 37.9889 33.6739 -16.6111 -6.15545 37.9889 -6.15545 -15.6554 GPRESSAVG: 690600 3.26918 42.7038 46.2765 34.2247 -20.006 2.75606 37.2987 3.78093 -9.27026 ENERGY: 690600 2901.0180 12390.5552 6527.4646 285.6433 -120962.7013 1527.9748 0.0000 0.0000 31850.1897 -65479.8556 310.1524 -65256.2658 -65268.2154 309.8645 172.0900 184.2364 457752.0302 -7.4284 -8.6690 PRESSURE: 690650 -125.112 -100.671 121.325 -100.671 137.588 -247.146 121.325 -247.146 41.0181 GPRESSURE: 690650 -20.8358 -84.0211 27.1783 -38.133 141.607 -130.534 7.57485 -360.689 54.7376 PRESSAVG: 690650 19.6566 -65.8646 -23.9287 -65.8646 6.43214 93.2047 -23.9287 93.2047 35.4347 GPRESSAVG: 690650 19.0274 -66.7157 -19.3042 -55.4772 11.0947 85.8046 -38.3724 87.0463 29.3367 ENERGY: 690650 2888.5120 12345.2667 6537.0544 278.5625 -120917.4960 1322.9777 0.0000 0.0000 31934.8184 -65610.3043 310.9765 -65390.5069 -65385.4208 310.4092 17.8316 58.5029 457778.4005 20.5078 19.8196 PRESSURE: 690700 -84.4087 -38.3417 128.57 -38.3417 -371.598 -59.8006 128.57 -59.8006 -50.3419 GPRESSURE: 690700 -19.7145 46.8264 105.271 -173.093 -389.778 -71.3907 249.633 -14.2571 -5.39335 PRESSAVG: 690700 -28.4668 -6.79353 -25.1295 -6.79353 -1.31228 34.0239 -25.1295 34.0239 20.1506 GPRESSAVG: 690700 -23.2807 -2.96621 -38.2411 -20.8285 -10.1417 22.0063 -9.39309 54.2692 21.2042 ENERGY: 690700 2934.6093 12512.8430 6514.4536 265.9701 -120988.0920 1309.1897 0.0000 0.0000 31902.0225 -65549.0038 310.6571 -65326.1955 -65329.4434 310.4555 -168.7828 -138.2954 458097.8414 -3.2095 -4.0728 PRESSURE: 690750 184.825 -124.86 -180.875 -124.86 271.914 -66.7826 -180.875 -66.7826 -193.096 GPRESSURE: 690750 234.061 66.427 -326.154 -59.8843 219.939 -190.768 -56.8487 -35.652 -152.736 PRESSAVG: 690750 109.559 -0.939588 29.61 -0.939588 19.1311 -97.496 29.61 -97.496 94.4899 GPRESSAVG: 690750 116.029 -1.45282 29.2367 5.10141 18.0394 -84.1513 38.0832 -105.882 89.1302 ENERGY: 690750 2937.2235 12576.8071 6542.3061 264.4725 -121480.3070 1669.9840 0.0000 0.0000 32021.7955 -65467.7182 311.8235 -65244.0239 -65251.7899 311.1989 87.8810 100.4211 456941.5347 74.3933 74.3994 PRESSURE: 690800 232.559 149.861 -83.6568 149.861 -198.038 221.216 -83.6568 221.216 158.637 GPRESSURE: 690800 285.267 140.453 83.8802 70.1585 -205.886 206.44 -145.054 94.1824 170.074 PRESSAVG: 690800 -11.6566 20.8707 9.92211 20.8707 -9.36611 6.28327 9.92211 6.28327 -120.746 GPRESSAVG: 690800 -18.3055 25.0751 14.469 23.5779 0.599672 -5.09464 -4.12821 14.0578 -122.582 ENERGY: 690800 2909.6516 12536.4808 6529.2959 271.0490 -120776.4055 1286.8685 0.0000 0.0000 31817.0335 -65426.0261 309.8295 -65205.9082 -65200.0778 311.1252 64.3858 83.1519 458386.8569 -47.2564 -46.7625 PRESSURE: 690850 -122.868 -283.653 -39.2655 -283.653 -136.912 -281.547 -39.2655 -281.547 210.918 GPRESSURE: 690850 -164.233 -241.748 31.9853 -179.448 -162.659 -256.53 114.321 -145.786 317.126 PRESSAVG: 690850 56.2607 -54.5378 67.6179 -54.5378 -49.0965 48.3335 67.6179 48.3335 83.0608 GPRESSAVG: 690850 52.8255 -58.7208 60.8701 -57.6489 -54.2276 54.6113 71.5789 33.6806 90.1212 ENERGY: 690850 2923.3004 12444.3140 6579.5230 261.9020 -121293.4905 1715.3358 0.0000 0.0000 32045.4391 -65323.6762 312.0537 -65098.3764 -65109.8646 310.8371 -16.2872 -3.2556 458386.9949 30.0750 29.5730 PRESSURE: 690900 -201.368 23.8251 93.2854 23.8251 -117.84 381.161 93.2854 381.161 -313.063 GPRESSURE: 690900 -250.472 -2.93496 148.194 -23.0712 -65.5282 402.658 -17.5641 209.581 -272.74 PRESSAVG: 690900 63.5681 -131.197 119.435 -131.197 -36.3312 -67.2157 119.435 -67.2157 10.8438 GPRESSAVG: 690900 60.7677 -126.793 127.325 -130.395 -32.4554 -72.0988 118.933 -50.5553 6.0916 ENERGY: 690900 2925.6458 12545.4708 6538.9165 260.0769 -120909.4225 1418.7461 0.0000 0.0000 31851.8059 -65368.7605 310.1681 -65146.2883 -65144.8852 311.2118 -210.7568 -196.2468 459696.1601 12.6936 11.4679 PRESSURE: 690950 10.2021 154.75 276.542 154.75 -473.021 231.486 276.542 231.486 48.0655 GPRESSURE: 690950 63.4077 54.6822 213.218 69.9328 -423.754 136.742 159.264 85.3729 -19.3748 PRESSAVG: 690950 -50.9802 -26.5707 -15.9112 -26.5707 33.7324 -121.61 -15.9112 -121.61 24.2891 GPRESSAVG: 690950 -45.07 -27.0763 -26.4639 -40.3297 27.0424 -112.978 -30.8239 -144.767 18.2516 ENERGY: 690950 2882.0335 12583.8326 6564.8201 270.5941 -121144.0927 1488.4464 0.0000 0.0000 31945.3496 -65409.0163 311.0790 -65183.8855 -65193.2193 311.2345 -138.2512 -126.5736 458343.4850 2.3471 0.0747 WRITING COORDINATES TO DCD FILE AT STEP 691000 WRITING COORDINATES TO RESTART FILE AT STEP 691000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 691000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 691000 -15.5577 4.32929 -95.9472 4.32929 -80.1795 -65.7625 -95.9472 -65.7625 -237.048 GPRESSURE: 691000 -67.3395 85.3492 18.182 -52.4136 41.9953 -173.328 -31.4695 3.55439 -208.299 PRESSAVG: 691000 86.3035 -59.7146 -22.9676 -59.7146 21.281 25.8345 -22.9676 25.8345 85.2846 GPRESSAVG: 691000 81.014 -66.8438 -0.0837974 -56.0705 20.7831 28.0799 -25.6461 37.751 87.1224 TIMING: 691000 CPU: 5346.96, 0.0284961/step Wall: 5346.96, 0.0284961/step, 0.482851 hours remaining, 81765 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: 691000 2874.2627 12559.8142 6579.1167 268.5305 -120729.4146 1206.5409 0.0000 0.0000 31843.3493 -65397.8004 310.0858 -65173.7016 -65176.4325 310.8223 -110.9285 -77.8812 458463.4783 64.2897 62.9732 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 691000 PRESSURE: 691050 263.471 -283.318 256.527 -283.318 -21.9122 -59.8791 256.527 -59.8791 247.458 GPRESSURE: 691050 284.543 -271.403 191.804 -202.887 -12.2411 -138.259 310.019 115.732 234.946 PRESSAVG: 691050 29.9438 -151.624 158.86 -151.624 -49.965 84.081 158.86 84.081 -96.6934 GPRESSAVG: 691050 26.8207 -155.123 141.612 -138.459 -50.406 73.8151 174.228 84.1164 -91.0467 ENERGY: 691050 2888.8821 12593.9771 6572.1591 262.5511 -121159.5127 1520.7771 0.0000 0.0000 31831.6450 -65489.5213 309.9718 -65266.3501 -65266.0612 310.3312 163.0054 169.0825 458483.3729 -38.9049 -38.2107 PRESSURE: 691100 -169.506 57.1184 -178.314 57.1184 489.826 75.0368 -178.314 75.0368 226.84 GPRESSURE: 691100 -74.0373 3.55493 -109.948 -160.803 609.966 125.697 -164.951 63.898 135.646 PRESSAVG: 691100 77.8806 61.0518 48.0204 61.0518 28.7178 -31.8901 48.0204 -31.8901 -39.777 GPRESSAVG: 691100 79.5742 64.9524 55.2669 53.3616 34.3347 -31.512 39.0557 -20.5026 -45.7159 ENERGY: 691100 2877.8738 12398.2166 6532.3074 265.1603 -121024.9247 1671.3692 0.0000 0.0000 31934.8450 -65345.1524 310.9767 -65120.5945 -65127.9962 310.6409 182.3868 223.8583 459438.1911 22.2738 22.7310 PRESSURE: 691150 -194.011 8.94066 -45.9903 8.94066 -154.142 135.343 -45.9903 135.343 6.26578 GPRESSURE: 691150 -171.902 -6.00062 -75.9436 -48.1642 -132.688 129.954 -2.8289 20.9647 43.6712 PRESSAVG: 691150 -72.2029 -65.4459 98.4752 -65.4459 118.703 65.1779 98.4752 65.1779 53.4425 GPRESSAVG: 691150 -71.1652 -74.5974 91.376 -76.0165 117.986 69.4266 98.8703 61.0202 51.1233 ENERGY: 691150 2845.0913 12488.8047 6550.4534 264.5514 -120829.5627 1370.1813 0.0000 0.0000 31959.4224 -65351.0583 311.2161 -65134.4821 -65107.3832 310.9382 -113.9625 -86.9727 459769.7171 33.3142 32.6481 PRESSURE: 691200 350.318 0.767579 43.6673 0.767579 639.224 43.0147 43.6673 43.0147 446.845 GPRESSURE: 691200 432.664 42.4145 158.639 115.756 657.933 -19.3591 50.9806 62.7362 440.829 PRESSAVG: 691200 -50.1766 23.7773 158.946 23.7773 -46.3059 65.3257 158.946 65.3257 1.64646 GPRESSAVG: 691200 -52.3808 34.404 162.446 29.5576 -52.0813 71.453 171.229 53.1102 9.41959 ENERGY: 691200 2920.6060 12566.1025 6507.9971 271.2302 -121182.4086 1529.1532 0.0000 0.0000 32002.6547 -65384.6650 311.6371 -65159.3391 -65166.3773 310.6966 478.7955 510.4753 459129.0339 -31.6120 -31.6808 PRESSURE: 691250 -302.291 399.513 -79.069 399.513 -99.4947 297.005 -79.069 297.005 -308.339 GPRESSURE: 691250 -204.844 213.188 -45.9209 214.279 -84.3061 337.17 -25.5415 324.091 -352.639 PRESSAVG: 691250 126.37 45.2907 19.4138 45.2907 38.0304 24.3148 19.4138 24.3148 7.4599 GPRESSAVG: 691250 125.681 41.5156 13.0967 39.0216 38.2259 14.8053 12.4824 23.307 8.24867 ENERGY: 691250 2937.4848 12467.5739 6530.0687 245.9212 -120706.8684 1286.5076 0.0000 0.0000 31779.1622 -65460.1501 309.4607 -65236.0084 -65240.3832 310.6616 -236.7082 -213.9297 460138.7161 57.2868 57.3854 PRESSURE: 691300 801.965 -0.497507 43.815 -0.497507 423.844 315.404 43.815 315.404 819.144 GPRESSURE: 691300 782.587 31.8225 -24.2044 98.0913 575.394 276.109 -12.9245 91.0748 767.653 PRESSAVG: 691300 28.6766 56.7375 68.9775 56.7375 -15.0071 98.0205 68.9775 98.0205 -37.241 GPRESSAVG: 691300 23.3292 62.1688 69.0488 53.3662 -4.29503 96.8905 65.027 103.589 -37.148 ENERGY: 691300 2890.4627 12505.7926 6579.1970 265.1430 -121143.0885 1803.7833 0.0000 0.0000 31795.5738 -65303.1361 309.6205 -65080.5915 -65086.3605 310.3775 681.6512 708.5447 458996.0486 -7.8572 -6.0379 PRESSURE: 691350 -73.4358 37.6485 12.1318 37.6485 148.575 -374.685 12.1318 -374.685 -162.647 GPRESSURE: 691350 -73.8461 36.7302 108.926 -43.4931 105.202 -342.1 -66.3158 -378.227 -72.1665 PRESSAVG: 691350 21.1246 99.6 -123.968 99.6 73.8969 156.583 -123.968 156.583 -68.5116 GPRESSAVG: 691350 30.4808 88.2549 -129.646 113.546 62.9581 161.21 -118.043 166.224 -64.5053 ENERGY: 691350 2843.2844 12610.5614 6470.5372 255.7948 -120813.8296 1410.3310 0.0000 0.0000 31905.7148 -65317.6062 310.6931 -65093.7917 -65101.2598 310.7167 -29.1692 -13.6035 459770.9587 8.8366 9.6445 PRESSURE: 691400 -11.7363 -188.822 -22.4215 -188.822 57.6241 145.201 -22.4215 145.201 -50.2844 GPRESSURE: 691400 121.142 -197.833 -51.6452 -100.915 49.8851 46.5617 49.4874 212.668 -24.8722 PRESSAVG: 691400 -12.3138 98.3694 -80.6886 98.3694 -8.03123 -56.9031 -80.6886 -56.9031 -27.8263 GPRESSAVG: 691400 -14.0625 94.1887 -82.8301 95.7861 -7.22158 -57.4584 -75.7014 -55.1884 -28.5127 ENERGY: 691400 2889.0721 12478.3430 6552.8406 263.1939 -120942.2931 1508.3843 0.0000 0.0000 31942.3367 -65308.1224 311.0497 -65083.9049 -65088.9207 310.8310 -1.4655 48.7184 459753.4999 -16.0571 -16.5989 PRESSURE: 691450 -275.024 107 -101.81 107 283.854 204.45 -101.81 204.45 54.4358 GPRESSURE: 691450 -344.248 149.055 61.981 -18.2761 269.392 313.595 -44.036 147.848 155.485 PRESSAVG: 691450 -64.8133 -87.6825 -57.8537 -87.6825 -11.1689 78.721 -57.8537 78.721 -66.4855 GPRESSAVG: 691450 -58.0393 -78.8158 -62.0849 -94.8116 -13.6891 70.0253 -53.6504 73.8009 -67.3167 ENERGY: 691450 2829.5922 12432.8540 6578.5213 263.2209 -121027.6278 1439.5601 0.0000 0.0000 32200.6422 -65283.2370 313.5650 -65063.4431 -65052.9344 310.8030 21.0885 26.8763 459092.7884 -47.4893 -46.3484 PRESSURE: 691500 263.833 235.896 240.966 235.896 56.496 204.2 240.966 204.2 55.9144 GPRESSURE: 691500 174.983 198.633 291.098 136.519 81.796 257.91 187.475 468.193 184.291 PRESSAVG: 691500 55.7423 -9.50153 96.6493 -9.50153 -18.4267 -45.0714 96.6493 -45.0714 74.244 GPRESSAVG: 691500 51.1815 -20.1754 95.2086 -18.8535 -13.4763 -39.8088 89.5546 -45.193 83.4997 TIMING: 691500 CPU: 5361.05, 0.0281787/step Wall: 5361.05, 0.0281787/step, 0.473559 hours remaining, 81639 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: 691500 2783.5806 12556.4909 6575.5364 269.2678 -120921.9504 1532.5331 0.0000 0.0000 31857.9681 -65346.5734 310.2281 -65126.3828 -65115.3766 310.2508 125.4144 147.0235 458655.4667 37.1865 40.4016 PRESSURE: 691550 -631.448 -163.27 -298.415 -163.27 91.7985 -97.7566 -298.415 -97.7566 -163.269 GPRESSURE: 691550 -491.018 -105.231 -220.217 -69.5043 57.9844 -136.155 -269.755 -0.463713 -144.141 PRESSAVG: 691550 -31.3803 35.978 -24.9569 35.978 -43.2653 112.185 -24.9569 112.185 -21.9844 GPRESSAVG: 691550 -24.6195 32.9363 -33.0498 51.915 -44.2542 129.682 -16.4146 105.816 -25.4819 ENERGY: 691550 2860.9998 12455.6002 6558.1582 243.5761 -120859.8822 1231.6980 0.0000 0.0000 31997.2950 -65512.5550 311.5849 -65290.1948 -65287.5798 310.5956 -234.3063 -192.3916 459401.8262 -32.2100 -31.4519 PRESSURE: 691600 399.194 -10.6015 383.095 -10.6015 133.621 -84.2608 383.095 -84.2608 -112.558 GPRESSURE: 691600 365.551 -22.8602 404.806 113.72 79.3929 -196.261 441.756 -175.797 68.0408 PRESSAVG: 691600 -3.0399 -42.7122 40.6128 -42.7122 -16.1175 -51.2877 40.6128 -51.2877 -48.255 GPRESSAVG: 691600 -0.578182 -30.0671 51.8821 -55.7407 -27.419 -70.191 37.2915 -46.9379 -47.091 ENERGY: 691600 2896.7472 12599.5974 6567.8229 259.6531 -121026.9488 1490.2409 0.0000 0.0000 31662.8214 -65550.0659 308.3278 -65323.5797 -65338.5360 310.4641 140.0856 170.9947 457759.4475 -22.4708 -25.0294 PRESSURE: 691650 246.262 -44.7641 137.411 -44.7641 -167.36 20.2368 137.411 20.2368 186.119 GPRESSURE: 691650 254.36 -52.8126 2.02919 -0.106531 -76.8603 7.39095 127.413 87.2122 139.79 PRESSAVG: 691650 13.5427 90.2874 -42.3006 90.2874 -55.2836 77.4092 -42.3006 77.4092 -50.907 GPRESSAVG: 691650 5.76365 88.8414 -50.1142 94.7566 -44.3272 83.7776 -42.9848 76.6192 -46.2607 ENERGY: 691650 2872.8465 12451.9174 6616.5351 267.3544 -121128.3488 1428.0058 0.0000 0.0000 31805.6114 -65686.0782 309.7183 -65458.5242 -65475.0009 310.8394 88.3402 105.7634 457569.2750 -30.8826 -28.2747 PRESSURE: 691700 -337.519 -237.711 -225.026 -237.711 -172.153 231.3 -225.026 231.3 -164.876 GPRESSURE: 691700 -189.019 -123.726 -165.869 -279.19 -194.217 274.695 -160.566 278.287 -217.297 PRESSAVG: 691700 86.0381 -83.6873 86.6968 -83.6873 -19.912 -12.2933 86.6968 -12.2933 74.2586 GPRESSAVG: 691700 82.2988 -83.9747 89.6552 -81.9817 -11.0632 -17.2015 87.0573 -10.0808 66.1378 ENERGY: 691700 2843.9372 12460.5695 6586.7771 240.7363 -121101.4335 1486.4781 0.0000 0.0000 31715.7776 -65767.1577 308.8435 -65541.1804 -65552.4820 308.9750 -224.8495 -200.1777 458798.7761 46.7949 45.7911 PRESSURE: 691750 -281.729 -182.159 104.83 -182.159 521.068 107.318 104.83 107.318 442.022 GPRESSURE: 691750 -132.888 -180.931 101.624 -82.9776 341.01 6.58371 108.965 -10.1425 528.757 PRESSAVG: 691750 -49.4957 -37.3129 7.69045 -37.3129 64.1024 62.344 7.69045 62.344 38.1079 GPRESSAVG: 691750 -45.7345 -39.0498 6.02693 -30.9658 44.7853 74.1752 19.7822 56.5205 47.5477 ENERGY: 691750 2833.1411 12531.7750 6538.3333 247.6149 -121331.5274 1561.9357 0.0000 0.0000 31884.1748 -65734.5527 310.4833 -65515.8688 -65498.7318 308.9607 227.1202 245.6263 458593.9713 17.5715 15.5328 PRESSURE: 691800 -310.682 183.206 41.4978 183.206 -95.6039 -175.526 41.4978 -175.526 9.70683 GPRESSURE: 691800 -386.627 -41.4579 -22.1433 262.432 6.63122 -188.796 64.9641 -189.052 33.8902 PRESSAVG: 691800 64.5293 -57.2584 -53.7259 -57.2584 -0.64134 74.3733 -53.7259 74.3733 58.6483 GPRESSAVG: 691800 59.2159 -69.8691 -56.33 -55.761 8.42947 72.6151 -63.1295 72.2758 55.4238 ENERGY: 691800 2947.7420 12517.3010 6508.4011 255.0039 -121238.8431 1404.8984 0.0000 0.0000 31979.7480 -65625.7488 311.4140 -65403.0630 -65404.0695 309.6525 -132.1932 -115.3685 458243.9243 40.8454 41.0231 PRESSURE: 691850 143.633 -25.0649 209.491 -25.0649 71.3652 -46.1194 209.491 -46.1194 -183.062 GPRESSURE: 691850 80.1305 107.548 88.4845 -144.573 143.037 -167.094 330.463 -63.1165 -112.048 PRESSAVG: 691850 71.4449 39.2967 44.3528 39.2967 5.80514 -49.0326 44.3528 -49.0326 -30.3449 GPRESSAVG: 691850 64.359 51.4663 52.4484 16.1982 10.5555 -61.7076 47.4647 -47.4311 -32.2192 ENERGY: 691850 2908.8360 12546.9694 6543.2415 243.4967 -121013.6597 1399.1630 0.0000 0.0000 31605.0213 -65766.9319 307.7650 -65542.3003 -65548.5724 309.0069 10.6452 37.0399 458098.5705 15.6350 14.2318 PRESSURE: 691900 -279.619 112.838 -11.7575 112.838 -450.791 166.424 -11.7575 166.424 -179.361 GPRESSURE: 691900 -208.324 160.791 -17.8929 297.582 -447.721 164.892 63.1662 118.475 -173.181 PRESSAVG: 691900 -102.352 -41.3929 -64.8595 -41.3929 66.6349 -10.4298 -64.8595 -10.4298 96.7612 GPRESSAVG: 691900 -97.1478 -46.0985 -73.2972 -39.102 68.2367 -11.7705 -60.7171 -6.47705 97.8748 ENERGY: 691900 2887.7285 12419.2723 6546.2275 281.9103 -121081.6696 1184.5977 0.0000 0.0000 31990.4321 -65771.5012 311.5180 -65552.4159 -65538.1388 309.4080 -303.2570 -276.4085 457449.8532 20.3480 22.9879 PRESSURE: 691950 281.072 209.597 50.236 209.597 136.309 -81.8035 50.236 -81.8035 51.1647 GPRESSURE: 691950 325.929 298.162 136.256 118.986 144.309 -77.3536 113.634 73.6224 39.3936 PRESSAVG: 691950 -56.1516 64.944 4.78572 64.944 1.90519 122.383 4.78572 122.383 11.9026 GPRESSAVG: 691950 -55.9128 63.7069 5.79492 62.5658 -1.24955 124.298 11.0964 130.694 15.4445 ENERGY: 691950 2901.6258 12559.5608 6574.1544 253.9217 -121136.8379 1355.0069 0.0000 0.0000 31634.6973 -65857.8711 308.0539 -65631.9796 -65646.0269 308.5208 156.1821 169.8775 458151.7826 -14.1146 -13.9060 WRITING COORDINATES TO DCD FILE AT STEP 692000 WRITING COORDINATES TO RESTART FILE AT STEP 692000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 692000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 692000 -141.693 -143.428 134.86 -143.428 -335.513 -53.7313 134.86 -53.7313 -482.881 GPRESSURE: 692000 -122.241 -176.29 145.763 -120.182 -236.23 -140.324 226.567 -127.606 -512.02 PRESSAVG: 692000 40.5684 73.3955 44.8987 73.3955 32.196 -47.7044 44.8987 -47.7044 -5.4991 GPRESSAVG: 692000 38.2898 72.1431 43.9834 80.6472 33.309 -51.2486 39.525 -44.1756 -9.93102 TIMING: 692000 CPU: 5375.14, 0.0281984/step Wall: 5375.14, 0.0281984/step, 0.469973 hours remaining, 81664 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: 692000 2937.4278 12502.8173 6569.2269 258.6228 -121182.9870 1384.0573 0.0000 0.0000 31642.9404 -65887.8945 308.1342 -65664.3175 -65671.4157 308.4937 -320.0290 -290.1637 458668.3316 22.4218 20.5559 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 692000 PRESSURE: 692050 -95.2414 -228.619 67.8184 -228.619 -122.43 35.3125 67.8184 35.3125 -286.614 GPRESSURE: 692050 -63.0855 -206.859 99.0069 -166.402 -31.1856 -158.125 3.29078 -150.131 -309.065 PRESSAVG: 692050 -16.7017 36.1355 -143.163 36.1355 31.413 41.3995 -143.163 41.3995 5.74542 GPRESSAVG: 692050 -13.799 36.9244 -141.154 36.5103 32.1695 43.0955 -139.307 27.3305 2.80137 ENERGY: 692050 2847.5698 12486.2796 6562.2271 251.5560 -120980.0085 1371.6114 0.0000 0.0000 31688.2933 -65772.4714 308.5759 -65545.9560 -65564.0715 308.7746 -168.0954 -134.4455 457984.1657 6.8189 7.0573 PRESSURE: 692100 -415.692 56.4273 254.274 56.4273 84.5181 -48.1865 254.274 -48.1865 -67.5777 GPRESSURE: 692100 -387.351 70.4566 230.413 30.6418 171.407 108.436 186.826 113.174 -180.821 PRESSAVG: 692100 21.4206 85.9996 21.6257 85.9996 -21.1094 24.1545 21.6257 24.1545 -65.2896 GPRESSAVG: 692100 12.3718 90.8553 20.0591 88.6635 -20.3633 33.1219 14.3947 30.6193 -62.9362 ENERGY: 692100 2830.0932 12599.1953 6567.9489 261.9787 -120979.3374 1327.1516 0.0000 0.0000 31714.2168 -65678.7529 308.8283 -65458.3630 -65449.1256 309.8216 -132.9172 -132.2549 458675.3653 -21.6595 -23.6426 PRESSURE: 692150 305.969 310.058 -79.1997 310.058 254.465 -134.15 -79.1997 -134.15 -93.7734 GPRESSURE: 692150 413.709 352.437 -39.7265 289.967 276.783 -230.772 -119.618 -188.055 -129.527 PRESSAVG: 692150 67.1755 135.724 -93.6374 135.724 66.1047 -0.143557 -93.6374 -0.143557 10.6929 GPRESSAVG: 692150 82.7029 135.699 -90.1074 132.275 61.9507 -17.2632 -96.9848 5.46426 -0.922716 ENERGY: 692150 2842.1799 12657.2206 6527.0034 267.5055 -121069.9808 1376.9462 0.0000 0.0000 31720.3530 -65678.7722 308.8880 -65456.7638 -65451.6681 310.1825 155.5538 186.9882 458115.9214 47.9910 47.9103 PRESSURE: 692200 -853.417 65.539 79.0467 65.539 -216.295 -109.198 79.0467 -109.198 -27.9464 GPRESSURE: 692200 -788.802 208.428 87.0006 -7.17089 -245.033 -84.2102 77.9563 -164.419 20.2394 PRESSAVG: 692200 -61.843 -5.91853 91.8624 -5.91853 -18.3218 32.9853 91.8624 32.9853 3.88063 GPRESSAVG: 692200 -65.2834 -18.7677 90.247 -8.04769 -22.2131 44.6907 97.6814 9.12523 16.997 ENERGY: 692200 2922.5840 12543.5138 6558.0712 262.3852 -121291.2015 1411.5466 0.0000 0.0000 31880.6627 -65712.4380 310.4491 -65485.8766 -65500.1082 310.0046 -365.8860 -337.8653 457835.0729 -25.4281 -23.4998 PRESSURE: 692250 471.493 119.912 -33.2507 119.912 219.562 -94.0832 -33.2507 -94.0832 180.317 GPRESSURE: 692250 452.357 220.355 112.692 -25.6875 286.579 13.477 -140.868 -121.505 193.478 PRESSAVG: 692250 78.4133 4.07509 -29.673 4.07509 -34.1066 44.5162 -29.673 44.5162 74.2138 GPRESSAVG: 692250 75.9073 6.65775 -37.544 13.2468 -40.8902 44.7905 -22.7179 55.1015 76.5956 ENERGY: 692250 2872.4486 12511.4069 6521.5758 249.7718 -121333.6756 1562.2547 0.0000 0.0000 31920.1377 -65696.0801 310.8335 -65470.2030 -65479.6034 310.7651 290.4574 310.8047 457300.9039 39.5068 37.2042 PRESSURE: 692300 63.8807 -58.6657 55.1632 -58.6657 -204.153 53.9788 55.1632 53.9788 -104.038 GPRESSURE: 692300 39.5088 -55.36 66.6067 -168.528 -163.561 -67.6038 115.785 64.5973 -80.0349 PRESSAVG: 692300 19.1468 0.960758 121.443 0.960758 15.1528 66.65 121.443 66.65 -7.34818 GPRESSAVG: 692300 13.2664 2.56653 129.986 -3.08306 16.1075 55.8156 119.344 66.841 -6.75828 ENERGY: 692300 2868.7744 12455.3889 6534.3669 249.4423 -121263.4249 1428.6802 0.0000 0.0000 31839.9158 -65886.8564 310.0523 -65667.0642 -65652.3783 310.3213 -81.4368 -68.0291 457631.7749 8.9838 7.5385 PRESSURE: 692350 312.518 179.438 -52.4461 179.438 -14.6309 -68.1914 -52.4461 -68.1914 218.544 GPRESSURE: 692350 391.31 217.379 -107.876 181.398 -42.497 95.8221 42.5754 3.42009 167.677 PRESSAVG: 692350 35.3093 61.0067 -50.7191 61.0067 9.39896 90.8054 -50.7191 90.8054 -35.8779 GPRESSAVG: 692350 43.6788 54.8494 -45.3337 62.6524 5.85743 93.2927 -49.7281 100.634 -35.5873 ENERGY: 692350 2895.7348 12452.9888 6587.3280 263.4128 -121353.2622 1625.5719 0.0000 0.0000 31601.3111 -65926.9149 307.7288 -65701.9050 -65711.8382 309.4445 172.1438 172.1633 458431.5471 2.9435 4.6496 PRESSURE: 692400 -191.325 -80.9688 77.8561 -80.9688 273.979 -109.282 77.8561 -109.282 283.403 GPRESSURE: 692400 -124.996 -61.9122 103.169 -31.253 316.837 -26.6741 187.16 -27.7945 278.964 PRESSAVG: 692400 36.5745 148.443 38.8672 148.443 -30.9228 -26.1555 38.8672 -26.1555 -127.679 GPRESSAVG: 692400 38.7531 144.329 42.9949 152.751 -31.2591 -14.3323 41.9951 -35.9962 -126.481 ENERGY: 692400 2852.1269 12395.0165 6631.8538 275.1459 -121315.8974 1604.8045 0.0000 0.0000 31697.4959 -65859.4539 308.6655 -65636.0653 -65644.0341 308.3100 122.0189 156.9349 458951.9342 -40.6758 -39.6622 PRESSURE: 692450 -130.985 -293.208 67.8944 -293.208 -271.267 204.259 67.8944 204.259 120.716 GPRESSURE: 692450 -154.006 -186.407 147.122 -324.517 -269.596 56.5583 -82.1674 280.369 145.293 PRESSAVG: 692450 27.4662 21.2942 118.13 21.2942 32.9977 15.5149 118.13 15.5149 78.0407 GPRESSAVG: 692450 19.2873 20.3645 118.936 21.3322 39.5127 15.3702 115.91 15.7219 74.6008 ENERGY: 692450 2794.2730 12477.8132 6589.9806 249.3946 -121411.4446 1673.1365 0.0000 0.0000 31715.4330 -65911.4137 308.8401 -65690.5312 -65687.9457 309.0751 -93.8454 -92.7695 458607.0652 46.1682 44.4669 PRESSURE: 692500 288.255 406.28 29.8031 406.28 154.828 34.3972 29.8031 34.3972 -297.765 GPRESSURE: 692500 218.253 282.416 137.889 279.124 111.854 110.236 -72.3275 -51.0794 -124.93 PRESSAVG: 692500 4.28399 9.78657 -58.072 9.78657 14.8231 11.1147 -58.072 11.1147 44.2568 GPRESSAVG: 692500 10.6835 10.3507 -68.9905 9.87903 13.8673 8.60828 -54.7255 5.29399 40.9593 TIMING: 692500 CPU: 5389.19, 0.0280885/step Wall: 5389.19, 0.0280885/step, 0.46424 hours remaining, 81645 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: 692500 2927.1644 12417.7299 6540.4264 257.7492 -121368.6587 1647.7992 0.0000 0.0000 31640.6597 -65937.1299 308.1120 -65716.7956 -65716.1983 308.6159 48.4392 68.3923 459032.6021 21.1213 21.8367 PRESSURE: 692550 53.2854 105.279 -45.7311 105.279 369.719 305.962 -45.7311 305.962 -148.384 GPRESSURE: 692550 -22.1382 131.518 -108.063 221.474 438.234 302.378 -245.259 462.573 -72.5016 PRESSAVG: 692550 48.2228 92.1455 -27.0777 92.1455 -23.6376 -53.6339 -27.0777 -53.6339 66.0359 GPRESSAVG: 692550 42.9612 97.6224 -24.1304 84.8597 -26.1988 -49.9213 -40.3129 -39.3879 70.8187 ENERGY: 692550 2890.8218 12436.8774 6575.0525 262.3464 -121289.3131 1423.9880 0.0000 0.0000 31807.8554 -65892.3716 309.7401 -65669.1882 -65675.9901 308.6200 91.5402 114.5314 459351.3674 30.2071 29.1937 PRESSURE: 692600 -174.286 156.773 -100.433 156.773 -430.969 -4.85735 -100.433 -4.85735 22.827 GPRESSURE: 692600 -153.524 139.656 -106.964 214.935 -427.184 -40.3102 40.8954 44.532 9.22997 PRESSAVG: 692600 -22.5625 70.5805 1.93063 70.5805 107.755 56.1446 1.93063 56.1446 -1.1384 GPRESSAVG: 692600 -23.5167 58.1334 -1.56883 82.0546 109.773 57.3601 13.9728 54.3619 -6.25853 ENERGY: 692600 2879.6338 12480.7645 6549.9297 264.3898 -121187.7917 1356.2842 0.0000 0.0000 31863.4843 -65793.3055 310.2818 -65569.3492 -65578.5318 309.1164 -194.1427 -190.4926 460245.6546 28.0181 26.6659 PRESSURE: 692650 360.186 -37.8246 -266.983 -37.8246 448.906 -21.2216 -266.983 -21.2216 111.382 GPRESSURE: 692650 346.352 -79.4932 -319.287 27.0964 575.288 -198.33 -184.757 127.712 84.8317 PRESSAVG: 692650 23.5172 -45.5062 -34.0341 -45.5062 26.3057 138.57 -34.0341 138.57 141.804 GPRESSAVG: 692650 21.1283 -40.573 -39.3899 -48.0259 29.1169 118.669 -29.1001 147.915 142.579 ENERGY: 692650 2910.2244 12540.8577 6512.0104 265.5080 -121469.2337 1853.1341 0.0000 0.0000 31620.8928 -65766.6063 307.9195 -65542.8630 -65550.3187 309.3097 306.8248 335.4908 458787.8366 63.8755 64.2746 PRESSURE: 692700 493.878 -204.913 -115.99 -204.913 -108.491 26.2439 -115.99 26.2439 398.822 GPRESSURE: 692700 453.834 -305.945 -209.782 -260.321 -109.161 -64.6466 23.0735 -28.0952 531.268 PRESSAVG: 692700 -85.2948 20.0835 -34.1789 20.0835 33.88 51.1343 -34.1789 51.1343 -64.0416 GPRESSAVG: 692700 -89.1243 24.0416 -27.6849 20.9027 28.4325 57.1216 -28.8437 51.0717 -51.3074 ENERGY: 692700 2861.5608 12375.0134 6554.6934 239.6923 -121337.5411 1508.9631 0.0000 0.0000 31857.5172 -65940.1010 310.2237 -65720.9467 -65707.7975 308.7664 261.4029 291.9801 458868.9869 -38.4854 -37.3331 PRESSURE: 692750 -168.671 228.713 -130.847 228.713 -120.221 290.42 -130.847 290.42 -221.257 GPRESSURE: 692750 -144.854 354.727 -170.356 126.43 -24.5708 118.367 -282.498 314.982 -221.472 PRESSAVG: 692750 -33.1814 -17.8241 -22.6235 -17.8241 0.375422 -8.42113 -22.6235 -8.42113 13.8827 GPRESSAVG: 692750 -32.6949 -17.2921 -22.9347 -24.3552 -4.58773 -13.0515 -27.768 -11.2143 17.1358 ENERGY: 692750 2794.5496 12289.3908 6532.4002 261.3735 -121225.9277 1454.1237 0.0000 0.0000 31757.1076 -66136.9824 309.2460 -65913.4397 -65923.7292 309.3631 -170.0495 -130.2990 458733.6788 -6.3077 -6.7156 PRESSURE: 692800 6.39472 304.35 -350.819 304.35 -315.29 175.257 -350.819 175.257 417.671 GPRESSURE: 692800 115.456 370.764 -266.417 247.638 -250.171 181.811 -161.101 67.6729 341.21 PRESSAVG: 692800 15.3844 148.382 -27.986 148.382 38.3313 -28.787 -27.986 -28.787 102.603 GPRESSAVG: 692800 21.4886 143.45 -21.5766 149.442 43.0147 -15.1408 -29.8735 -27.0045 92.2791 ENERGY: 692800 2866.6523 12436.3119 6538.7633 257.3767 -121175.6779 1413.1469 0.0000 0.0000 31687.8196 -65975.6072 308.5712 -65753.2504 -65762.0261 308.4734 36.2585 68.8316 457989.1456 52.1061 52.2608 PRESSURE: 692850 190.544 12.1079 -177.538 12.1079 397.209 32.8136 -177.538 32.8136 21.9137 GPRESSURE: 692850 197.296 -13.0429 -104.551 -83.6075 449.277 -56.5859 -287.077 -56.7857 46.5099 PRESSAVG: 692850 59.7373 -20.2201 -199.115 -20.2201 -15.4178 -77.4631 -199.115 -77.4631 -11.9789 GPRESSAVG: 692850 60.3369 -5.89593 -213.251 -24.5233 -22.5627 -80.6048 -188.292 -86.4397 -4.49086 ENERGY: 692850 2873.9753 12460.7714 6522.8157 274.3094 -121410.2040 1667.4765 0.0000 0.0000 31729.7817 -65881.0740 308.9799 -65660.0208 -65662.7473 309.1606 203.2225 231.0279 457281.7242 10.7802 11.0945 PRESSURE: 692900 -3.61395 202.679 -38.2134 202.679 146.74 11.878 -38.2134 11.878 134.013 GPRESSURE: 692900 94.6114 198.481 34.869 157.746 229.275 135.921 -96.3634 18.8837 48.2663 PRESSAVG: 692900 12.3148 115.824 -67.3445 115.824 20.3055 57.1582 -67.3445 57.1582 41.408 GPRESSAVG: 692900 18.8429 104.649 -60.0864 125.503 15.3159 54.17 -87.3921 60.9929 40.6394 ENERGY: 692900 2770.9562 12405.4674 6532.2235 264.9435 -121280.5061 1439.4671 0.0000 0.0000 31957.6629 -65909.7855 311.1989 -65689.5820 -65686.4364 309.3884 92.3797 124.0508 457539.2728 24.6761 24.9327 PRESSURE: 692950 193.637 136.382 -306.93 136.382 -180.148 13.2175 -306.93 13.2175 -16.4558 GPRESSURE: 692950 183.917 -75.5148 -342.883 283.47 -152.378 51.3373 -252.665 15.3149 38.6572 PRESSAVG: 692950 113.211 18.9538 4.4457 18.9538 -55.1063 63.3196 4.4457 63.3196 7.95172 GPRESSAVG: 692950 110.107 15.8896 -0.766015 17.4673 -55.412 65.2258 21.7462 73.4635 4.79944 ENERGY: 692950 2910.6645 12475.2152 6441.1376 247.1149 -121058.0530 1230.7959 0.0000 0.0000 31758.9219 -65994.2031 309.2636 -65774.5397 -65767.8848 309.1368 -0.9888 23.3990 457471.6512 22.0187 19.8314 WRITING COORDINATES TO DCD FILE AT STEP 693000 WRITING COORDINATES TO RESTART FILE AT STEP 693000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 693000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 693000 184.962 -327.325 -158.296 -327.325 -83.8145 110.548 -158.296 110.548 134.546 GPRESSURE: 693000 321.491 -145.812 -112.122 -339.871 -84.1916 21.8008 -179.566 187.093 83.7103 PRESSAVG: 693000 -23.9674 12.8972 -20.1604 12.8972 -86.6231 70.7338 -20.1604 70.7338 0.128742 GPRESSAVG: 693000 -23.8288 22.6039 -17.2997 17.7203 -88.4221 61.9262 -23.5988 67.304 -7.07899 TIMING: 693000 CPU: 5403.18, 0.0279881/step Wall: 5403.18, 0.0279881/step, 0.458694 hours remaining, 81669 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: 693000 2881.3125 12415.3227 6546.7271 282.6465 -120853.0907 1159.4880 0.0000 0.0000 31615.0288 -65952.5651 307.8624 -65730.7715 -65733.1948 308.6382 78.5643 107.0032 458266.5903 -36.8206 -39.7766 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 693000 PRESSURE: 693050 -103.731 -120.35 108.963 -120.35 -522.66 -125.401 108.963 -125.401 -499.015 GPRESSURE: 693050 -30.7603 -232.208 111.533 -45.4242 -427.82 -60.8372 16.0693 -226.887 -594.467 PRESSAVG: 693050 58.2714 -86.004 -47.8393 -86.004 -79.6172 -36.525 -47.8393 -36.525 -39.2987 GPRESSAVG: 693050 59.4868 -98.7021 -47.6171 -71.2208 -75.234 -33.2537 -49.916 -29.8422 -42.3209 ENERGY: 693050 2934.4964 12347.1677 6477.8076 250.2375 -121286.6250 1537.0972 0.0000 0.0000 31838.3040 -65901.5146 310.0366 -65683.8571 -65674.8929 307.9578 -375.1354 -351.0155 457947.0479 -20.2148 -19.3560 PRESSURE: 693100 -36.7664 -80.2407 155.988 -80.2407 427.021 139.714 155.988 139.714 366.731 GPRESSURE: 693100 31.92 9.90614 178.918 -86.1979 421.961 102.747 218.375 95.8819 358.43 PRESSAVG: 693100 7.54775 23.3364 79.7087 23.3364 -1.33951 21.6835 79.7087 21.6835 82.633 GPRESSAVG: 693100 7.536 14.427 78.7073 13.0104 -7.16633 33.8853 76.4522 6.09513 83.5945 ENERGY: 693100 2884.6846 12543.3730 6534.3615 266.0630 -121050.9956 1370.3282 0.0000 0.0000 31650.1131 -65802.0722 308.2041 -65581.3154 -65581.2050 309.1105 252.3285 270.7704 458449.1696 29.6137 27.9880 PRESSURE: 693150 -236.634 -87.1545 -33.0983 -87.1545 -64.6392 -63.7538 -33.0983 -63.7538 -63.0081 GPRESSURE: 693150 -308.845 -42.7509 -91.7105 -118.243 32.4766 -50.0122 -55.2609 -99.0008 -1.13678 PRESSAVG: 693150 15.8406 -173.349 -88.2969 -173.349 40.9429 46.866 -88.2969 46.866 -8.82704 GPRESSAVG: 693150 8.51693 -173.858 -88.6461 -166.801 39.1192 39.7175 -80.3364 61.8261 -4.2819 ENERGY: 693150 2826.0509 12484.3442 6532.5804 266.3184 -121023.6872 1444.5395 0.0000 0.0000 31609.2091 -65860.6447 307.8057 -65639.8120 -65640.1968 308.6336 -121.4271 -92.5016 459518.2472 15.9855 14.4514 PRESSURE: 693200 -262.689 -78.6151 -69.2973 -78.6151 -31.9789 193.209 -69.2973 193.209 -47.2719 GPRESSURE: 693200 -177.609 -1.25829 -227.233 -164.519 -194.834 135.684 13.3298 254.382 90.5635 PRESSAVG: 693200 -36.062 -23.5985 -49.8089 -23.5985 20.8769 -20.2354 -49.8089 -20.2354 -12.2765 GPRESSAVG: 693200 -33.0692 -16.134 -46.9328 -36.3308 23.3309 -23.3707 -65.7907 -24.4155 -18.3479 ENERGY: 693200 2873.1441 12391.8902 6533.0474 272.3046 -121008.3434 1342.4881 0.0000 0.0000 31755.7049 -65839.7641 309.2323 -65621.1981 -65613.8465 309.1011 -113.9800 -93.9599 459072.2941 -9.1539 -9.3620 PRESSURE: 693250 234.55 -175.997 -125.685 -175.997 660.334 318.45 -125.685 318.45 693.598 GPRESSURE: 693250 287.927 -139.569 -88.117 -150.227 715.423 267.084 -155.819 465.747 664.552 PRESSAVG: 693250 -10.6205 -59.9988 -114.524 -59.9988 25.4318 79.7462 -114.524 79.7462 -15.7809 GPRESSAVG: 693250 -15.6546 -60.2067 -113.785 -53.4732 25.6086 84.5966 -98.3861 79.997 -13.9256 ENERGY: 693250 2839.2228 12539.5544 6546.5179 280.0325 -121124.0220 1339.4523 0.0000 0.0000 31915.3428 -65663.8994 310.7868 -65439.2048 -65451.2946 309.5329 529.4939 555.9672 457908.0241 -0.3232 -1.3239 PRESSURE: 693300 -293.036 208.871 14.0931 208.871 -120.587 65.2043 14.0931 65.2043 -70.3365 GPRESSURE: 693300 -219.357 74.9304 -88.9145 256.414 -216.865 28.2285 82.0379 134.844 -40.5179 PRESSAVG: 693300 -3.42877 -27.5416 -81.8577 -27.5416 110.919 110.494 -81.8577 110.494 171.023 GPRESSAVG: 693300 3.26178 -27.1934 -85.9757 -24.9607 110.545 105.898 -78.6042 106.367 168.981 ENERGY: 693300 2947.7035 12383.7370 6514.7759 266.4944 -120998.1212 1394.8028 0.0000 0.0000 31890.4945 -65600.1131 310.5449 -65379.4242 -65375.0103 310.1099 -161.3201 -158.9132 457940.2114 92.8377 94.2627 PRESSURE: 693350 212.236 146.48 76.3169 146.48 -350.069 -69.7015 76.3169 -69.7015 -232.129 GPRESSURE: 693350 220.48 172.337 47.2078 80.6604 -265.779 -110.215 218.656 37.3103 -307.62 PRESSAVG: 693350 34.6756 128.124 2.60398 128.124 -47.5964 94.1822 2.60398 94.1822 -73.8303 GPRESSAVG: 693350 35.6228 134.34 7.73237 102.944 -51.0101 96.6874 -7.31167 100.286 -74.3412 ENERGY: 693350 2869.9365 12454.1928 6523.2246 269.8176 -120998.9078 1383.8875 0.0000 0.0000 32057.2912 -65440.5576 312.1691 -65220.5563 -65212.6527 311.4297 -123.3209 -117.6394 457186.6926 -28.9170 -29.9095 PRESSURE: 693400 351.731 -226.983 -208.269 -226.983 324.325 -272.173 -208.269 -272.173 -127.735 GPRESSURE: 693400 298.594 -255.695 -225.883 -88.8656 336.504 -215.069 -141.788 -379.833 -69.053 PRESSAVG: 693400 -6.55769 -15.9894 -114.645 -15.9894 28.9293 -39.3756 -114.645 -39.3756 19.4535 GPRESSAVG: 693400 -4.62223 -11.3635 -117.247 -5.47503 23.824 -40.5088 -101.768 -43.6862 23.5325 ENERGY: 693400 2823.0571 12583.8710 6538.3804 254.9944 -120866.1990 1486.9623 0.0000 0.0000 31791.6099 -65387.3238 309.5819 -65165.3136 -65162.4980 311.3534 182.7737 188.6817 458133.7283 13.9417 14.2447 PRESSURE: 693450 -267.932 31.1566 4.20448 31.1566 -164.444 -54.157 4.20448 -54.157 128.47 GPRESSURE: 693450 -144.256 -29.0033 -113.168 31.7549 -119.772 -45.3523 112.676 17.9885 46.7169 PRESSAVG: 693450 -83.3009 -64.8095 -134.783 -64.8095 58.0663 23.541 -134.783 23.541 30.1651 GPRESSAVG: 693450 -80.997 -65.6918 -130.996 -67.3675 62.0485 28.8153 -130.47 26.626 22.5169 ENERGY: 693450 2905.0654 12448.9694 6525.5227 246.1285 -120849.8657 1352.8368 0.0000 0.0000 31896.1125 -65475.2303 310.5996 -65253.4983 -65250.8603 310.5504 -101.3017 -72.4370 458318.3361 1.6435 1.1895 PRESSURE: 693500 -532.669 -178.314 -62.4833 -178.314 219.589 55.8702 -62.4833 55.8702 -291.104 GPRESSURE: 693500 -455.195 -167.262 -199.135 -106.464 151.868 44.8231 49.7484 -10.7417 -234.366 PRESSAVG: 693500 -8.47768 136.622 -19.4622 136.622 20.2403 -32.5577 -19.4622 -32.5577 63.4601 GPRESSAVG: 693500 -12.4579 138.968 -29.1254 131.615 19.8528 -37.8226 -30.6517 -27.8427 60.8804 TIMING: 693500 CPU: 5417.44, 0.0285083/step Wall: 5417.44, 0.0285083/step, 0.463261 hours remaining, 81626 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: 693500 2948.1504 12463.7589 6483.0853 253.3439 -120966.2704 1354.7178 0.0000 0.0000 32083.6751 -65379.5390 312.4260 -65158.0917 -65156.9168 310.9510 -201.3949 -179.2307 458112.6939 25.0742 22.7584 PRESSURE: 693550 122.812 326.02 -102.573 326.02 525.882 269.402 -102.573 269.402 5.48511 GPRESSURE: 693550 68.1724 364.398 -228.511 399.341 519.498 214.635 -96.0734 141.45 91.0108 PRESSAVG: 693550 -63.1039 4.28136 -103.76 4.28136 -11.4364 45.087 -103.76 45.087 -4.15024 GPRESSAVG: 693550 -63.0977 1.32563 -103.004 14.4521 -13.2673 45.5225 -88.8951 38.8775 -2.02619 ENERGY: 693550 2888.4103 12400.8846 6553.4454 264.0727 -120702.7160 1332.0450 0.0000 0.0000 31840.0962 -65423.7620 310.0541 -65200.5617 -65204.0746 310.5543 218.0598 226.2270 458258.3270 -26.2302 -26.1304 PRESSURE: 693600 243.578 259.063 -261.019 259.063 -209.423 -43.5175 -261.019 -43.5175 515.702 GPRESSURE: 693600 188.736 138.029 -111.398 87.2105 -183.721 -68.1154 -281.213 -106.489 618.908 PRESSAVG: 693600 -42.0399 86.288 -102.604 86.288 16.1369 75.9841 -102.604 75.9841 31.7226 GPRESSAVG: 693600 -41.3813 81.221 -83.7394 94.8545 17.5172 80.0998 -115.233 73.7231 27.2012 ENERGY: 693600 2879.0429 12436.8810 6611.9680 265.9480 -120853.2088 1315.1188 0.0000 0.0000 31976.8364 -65367.4136 311.3856 -65139.2418 -65163.1254 311.0472 183.2857 207.9743 458294.4105 1.9399 1.1124 PRESSURE: 693650 -397.366 255.292 239.461 255.292 -168.497 183.571 239.461 183.571 -335.202 GPRESSURE: 693650 -469.275 306.212 187.102 89.1665 -72.4072 119.969 306.627 -31.6502 -239.448 PRESSAVG: 693650 95.029 152.755 -43.2726 152.755 52.0436 118.188 -43.2726 118.188 40.3667 GPRESSAVG: 693650 97.3761 151.162 -58.9431 143.2 53.1782 115.323 -30.9381 108.44 39.2886 ENERGY: 693650 2941.6488 12598.9408 6501.9778 248.7447 -120716.0893 1285.2626 0.0000 0.0000 31886.2625 -65253.2521 310.5037 -65030.8742 -65031.3912 311.1885 -300.3549 -260.3768 458984.5558 62.4798 63.2810 PRESSURE: 693700 -400.785 -222.658 -279.754 -222.658 462.311 175.445 -279.754 175.445 227.831 GPRESSURE: 693700 -193.618 -114.813 -126.37 -127.841 371.075 209.912 -236.88 98.1535 178.955 PRESSAVG: 693700 -69.6158 -21.6559 -107.361 -21.6559 94.6477 8.5166 -107.361 8.5166 -29.8015 GPRESSAVG: 693700 -69.3211 -16.276 -102.886 -11.853 87.8059 24.6372 -114.832 8.75136 -21.2115 ENERGY: 693700 2920.0238 12400.0028 6587.5310 268.0466 -120422.8812 1164.7702 0.0000 0.0000 31887.4323 -65195.0745 310.5150 -64974.9557 -64968.2031 311.7065 96.4523 118.8041 459363.7233 -1.5898 -0.9089 PRESSURE: 693750 -216.451 -40.9437 93.7773 -40.9437 -139.635 344.8 93.7773 344.8 208.162 GPRESSURE: 693750 -225.637 -30.4917 111.725 -149.586 -7.32468 147.771 91.2693 460.668 124.391 PRESSAVG: 693750 48.8552 23.4601 -121.188 23.4601 -0.753795 57.7932 -121.188 57.7932 -28.7168 GPRESSAVG: 693750 47.5565 9.56089 -120.898 21.4031 6.30459 42.3009 -117.77 51.9108 -37.1128 ENERGY: 693750 2923.8822 12521.3725 6571.9473 268.8821 -120960.4894 1477.7003 0.0000 0.0000 31863.3337 -65333.3713 310.2804 -65108.3793 -65116.1778 311.2075 -49.3080 -36.1902 458533.5783 6.4615 5.5828 PRESSURE: 693800 83.1914 -278.11 -156.455 -278.11 84.5326 -210.895 -156.455 -210.895 -77.903 GPRESSURE: 693800 42.5905 -196.604 -292.388 -197.432 24.3588 -286.617 -355.035 -122.54 48.3088 PRESSAVG: 693800 41.523 -59.2253 -49.6125 -59.2253 39.4261 90.8764 -49.6125 90.8764 70.2623 GPRESSAVG: 693800 41.2738 -52.3053 -59.3624 -78.5596 34.4763 83.3441 -51.3029 110.596 73.7686 ENERGY: 693800 2933.1659 12438.0701 6567.7544 268.5023 -120831.1128 1184.0533 0.0000 0.0000 32043.4234 -65396.1434 312.0341 -65173.0013 -65173.5447 311.2120 29.9403 38.4193 458026.9456 50.4038 49.8396 PRESSURE: 693850 166.717 154.903 -120.094 154.903 297.951 -34.6874 -120.094 -34.6874 276.361 GPRESSURE: 693850 84.8472 56.9578 -102.952 204.882 382.345 -7.98381 -238.487 -39.8532 329.87 PRESSAVG: 693850 10.3697 66.4097 -81.2342 66.4097 116.662 -2.46977 -81.2342 -2.46977 10.8118 GPRESSAVG: 693850 11.8285 59.1998 -80.7783 84.0478 114.354 7.91943 -93.9449 -8.15087 6.3442 ENERGY: 693850 2897.5626 12555.8080 6569.6698 269.0735 -121025.2639 1455.3670 0.0000 0.0000 32095.9495 -65181.8336 312.5456 -64959.9556 -64955.8754 311.2355 247.0098 265.6875 457324.2085 45.9477 44.1757 PRESSURE: 693900 -208.795 -329.976 -178.392 -329.976 -315.012 101.277 -178.392 101.277 -171.213 GPRESSURE: 693900 -134 -214.156 -200.313 -340.253 -219.761 157.628 -75.3043 90.8361 -288.954 PRESSAVG: 693900 -110.28 -61.6448 -102.741 -61.6448 58.5797 12.4651 -102.741 12.4651 15.5349 GPRESSAVG: 693900 -106.534 -47.8239 -98.9373 -72.5687 63.7732 5.66977 -89.1293 9.96574 11.6386 ENERGY: 693900 2878.7617 12458.5798 6555.8364 270.5352 -120481.4001 1222.1969 0.0000 0.0000 31900.7935 -65194.6966 310.6452 -64974.4844 -64963.8399 310.8021 -231.6733 -214.2384 458859.7349 -12.0551 -10.3742 PRESSURE: 693950 232.437 78.5659 56.9849 78.5659 515.617 26.8748 56.9849 26.8748 240.824 GPRESSURE: 693950 201.878 141.56 123.567 -13.7373 462.423 133.309 40.4585 63.32 405.05 PRESSAVG: 693950 57.8784 -26.3443 46.7448 -26.3443 -4.94483 33.4678 46.7448 33.4678 9.8738 GPRESSAVG: 693950 57.2003 -42.5187 43.2958 -18.8987 -8.16589 32.9691 45.9377 41.2984 17.957 ENERGY: 693950 2856.7128 12517.4699 6541.2265 272.2239 -120763.2318 1551.8533 0.0000 0.0000 31859.5295 -65164.2159 310.2433 -64938.8126 -64949.2119 310.3627 329.6261 356.4501 457758.2832 20.9358 22.3305 WRITING COORDINATES TO DCD FILE AT STEP 694000 WRITING COORDINATES TO RESTART FILE AT STEP 694000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 694000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 694000 -484.88 167.908 100.394 167.908 -259.635 178.44 100.394 178.44 171.41 GPRESSURE: 694000 -439.592 134.087 274.175 108.162 -150.353 204.215 87.4392 280.363 73.5289 PRESSAVG: 694000 113.684 52.3073 14.1032 52.3073 37.7841 -57.146 14.1032 -57.146 -80.7437 GPRESSAVG: 694000 112.983 58.5978 26.1984 51.4318 34.1194 -60.4086 8.09457 -60.7372 -75.2499 TIMING: 694000 CPU: 5431.87, 0.0288654/step Wall: 5431.87, 0.0288654/step, 0.465054 hours remaining, 81664 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: 694000 2919.9815 12592.5858 6569.8108 269.4719 -120649.2210 1246.5026 0.0000 0.0000 31838.5678 -65212.3007 310.0392 -64990.6409 -64989.2866 310.9714 -191.0350 -172.1387 459272.4700 23.5749 23.9508 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 694000 PRESSURE: 694050 -140.605 -59.4095 33.0006 -59.4095 -115.557 -385.999 33.0006 -385.999 -103.401 GPRESSURE: 694050 -99.4086 -36.9062 97.0691 -49.5702 -47.4706 -476.027 -97.1524 -303.763 -152.217 PRESSAVG: 694050 -56.2619 -7.42141 25.2774 -7.42141 -68.8373 37.416 25.2774 37.416 -73.6051 GPRESSAVG: 694050 -55.7724 -8.29503 24.1711 -8.4013 -69.4203 34.2407 28.9301 49.3929 -73.811 ENERGY: 694050 2889.2774 12382.6693 6557.9763 274.2102 -120717.0686 1376.8896 0.0000 0.0000 31885.4874 -65350.5584 310.4961 -65128.9945 -65128.8396 310.7411 -119.8542 -99.6988 459046.2215 -66.2348 -66.3346 PRESSURE: 694100 146.562 385.986 142.009 385.986 187.885 131.644 142.009 131.644 56.5765 GPRESSURE: 694100 104.407 389.485 159.776 287.935 245.476 318.442 368.291 99.8024 196.607 PRESSAVG: 694100 -4.14265 120.621 13.1948 120.621 41.3064 15.1946 13.1948 15.1946 91.8302 GPRESSAVG: 694100 -2.6059 113.885 16.1832 114.999 42.3424 17.5459 8.9128 1.49003 87.8942 ENERGY: 694100 2870.4929 12367.4689 6483.0375 281.0515 -121108.4951 1635.7094 0.0000 0.0000 32152.3614 -65318.3735 313.0949 -65099.2234 -65087.9429 310.7557 130.3411 182.1630 458526.8269 42.9980 42.5436 PRESSURE: 694150 374.531 -339.664 -108.514 -339.664 128.389 -198.263 -108.514 -198.263 -183.305 GPRESSURE: 694150 355.124 -251.286 -196.36 -132.976 115.468 -266.697 -43.3622 -69.8878 -135.045 PRESSAVG: 694150 8.82396 -31.8104 12.6479 -31.8104 -29.4245 -29.7459 12.6479 -29.7459 81.5248 GPRESSAVG: 694150 6.66892 -25.5323 19.9271 -28.3577 -33.098 -22.6962 4.69238 -26.3587 85.1922 ENERGY: 694150 2875.3799 12497.3401 6560.6345 254.8448 -120831.0842 1444.6981 0.0000 0.0000 31888.6976 -65309.4891 310.5274 -65090.1713 -65083.8685 310.1334 106.5384 111.8490 458770.9448 20.3081 19.5877 PRESSURE: 694200 449.168 290.804 70.3264 290.804 -171.197 -196.557 70.3264 -196.557 230.571 GPRESSURE: 694200 464.812 225.801 37.8533 289.79 -75.5947 -61.9664 70.1092 -335.968 231.548 PRESSAVG: 694200 -4.6379 51.6994 -72.6836 51.6994 63.9876 -28.2912 -72.6836 -28.2912 -124.171 GPRESSAVG: 694200 -12.7028 58.2251 -82.3409 53.3696 65.9709 -33.95 -60.8268 -27.9671 -120.035 ENERGY: 694200 2888.8623 12515.8773 6515.7135 267.1839 -120748.3956 1526.6219 0.0000 0.0000 31866.4636 -65167.6730 310.3109 -64945.5085 -64949.7480 311.3957 169.5137 206.9219 458018.0354 -21.6071 -22.2557 PRESSURE: 694250 -211.141 -92.0788 85.3312 -92.0788 312.211 -135.598 85.3312 -135.598 442.424 GPRESSURE: 694250 -61.3338 -53.3188 171.039 -136.072 323.755 -193.713 130.959 -176.221 368.148 PRESSAVG: 694250 -6.86568 34.8972 81.8855 34.8972 -57.6505 -3.23895 81.8855 -3.23895 -8.35374 GPRESSAVG: 694250 1.23631 23.7056 80.107 34.111 -51.7851 -6.43096 82.6296 -2.33795 -16.9467 ENERGY: 694250 2842.8195 12382.9265 6502.7799 269.1261 -120482.8097 1424.8496 0.0000 0.0000 31777.1201 -65283.1880 309.4408 -65061.8741 -65061.6640 310.0639 181.1647 210.1898 458606.3258 -24.2900 -22.4985 PRESSURE: 694300 -111.045 -63.8083 -5.31476 -63.8083 -512.499 12.3323 -5.31476 12.3323 41.5933 GPRESSURE: 694300 -90.1604 14.971 -62.8953 -87.1779 -453.186 -13.2773 116.533 114.141 8.32481 PRESSAVG: 694300 6.42588 -81.5336 -12.3533 -81.5336 -20.3027 -44.3634 -12.3533 -44.3634 -46.289 GPRESSAVG: 694300 7.88916 -77.0176 -20.2961 -75.3886 -24.1376 -46.4835 -13.5611 -44.5881 -42.4865 ENERGY: 694300 2864.6077 12469.0591 6544.7005 261.7669 -120684.6618 1373.9597 0.0000 0.0000 31925.8345 -65244.7333 310.8890 -65021.7990 -65028.1137 310.6192 -193.9835 -178.3404 458408.0810 -20.0553 -19.5783 PRESSURE: 694350 -52.4359 0.466753 7.81065 0.466753 -194.355 -299.2 7.81065 -299.2 516.92 GPRESSURE: 694350 -212.268 10.704 73.7429 -78.1196 -55.018 -357.401 84.6205 -279.637 567.549 PRESSAVG: 694350 106.391 -33.729 -31.0393 -33.729 -50.4796 3.15601 -31.0393 3.15601 94.0738 GPRESSAVG: 694350 98.5427 -32.4766 -29.8955 -30.6706 -49.5516 4.49602 -26.7487 -3.43594 97.189 ENERGY: 694350 2860.0215 12395.9587 6505.2670 239.0051 -120658.4606 1357.1715 0.0000 0.0000 31909.8910 -65391.1459 310.7337 -65170.6904 -65165.8875 309.9397 90.0432 100.0876 458854.3449 49.9949 48.7267 LDB: TIME 5449.59 LOAD: AVG 2.57773 MAX 2.71427 PROXIES: TOTAL 426 MAXPE 7 MAXPATCH 8 None 0.65809 LDB: TIME 5449.59 LOAD: AVG 2.57773 MAX 2.62647 PROXIES: TOTAL 446 MAXPE 9 MAXPATCH 9 Refine 0.65809 PRESSURE: 694400 -295.332 224.104 210.065 224.104 -136.122 205.687 210.065 205.687 33.8922 GPRESSURE: 694400 -169.456 233.566 170.417 229.333 -131.492 211.333 184.467 190.196 -24.9186 PRESSAVG: 694400 80.8438 37.2422 -55.8166 37.2422 13.0408 -10.3283 -55.8166 -10.3283 52.7456 GPRESSAVG: 694400 87.3821 29.5224 -50.677 33.7611 7.18873 -4.65139 -55.3829 -4.51427 55.1474 ENERGY: 694400 2882.1273 12475.7887 6514.9418 264.9743 -120477.9550 1214.5646 0.0000 0.0000 31831.1132 -65294.4451 309.9666 -65075.7329 -65067.8106 310.3573 -132.5208 -108.6222 458983.0970 48.8767 49.9061 PRESSURE: 694450 -83.2561 61.3567 -224.875 61.3567 124.281 113.862 -224.875 113.862 -81.6954 GPRESSURE: 694450 -29.6416 19.6524 -184.508 127.883 123.272 173.119 -160.526 96.9525 6.82872 PRESSAVG: 694450 -61.8297 74.3473 -130.123 74.3473 -40.0144 15.4448 -130.123 15.4448 80.085 GPRESSAVG: 694450 -60.1305 77.0606 -134.185 77.8094 -39.9767 24.7804 -126.544 14.3876 81.4513 ENERGY: 694450 2824.8421 12435.8348 6454.4384 255.7730 -120645.7064 1391.5763 0.0000 0.0000 31888.4470 -65394.7947 310.5249 -65174.6860 -65170.9113 311.1075 -13.5569 33.4865 458917.5045 -7.2531 -6.2186 PRESSURE: 694500 464.994 -79.8771 -56.3787 -79.8771 289.39 -139.126 -56.3787 -139.126 -44.6001 GPRESSURE: 694500 341.12 57.6423 -126.533 -94.0633 401.307 -3.48712 -19.458 -107.698 23.6012 PRESSAVG: 694500 -43.6181 62.4215 -142.214 62.4215 17.7493 -47.3316 -142.214 -47.3316 42.6125 GPRESSAVG: 694500 -42.9395 68.7022 -141.843 58.0412 12 -51.3747 -132.607 -46.3396 51.6101 TIMING: 694500 CPU: 5446.27, 0.0288055/step Wall: 5446.27, 0.0288055/step, 0.460088 hours remaining, 81629 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: 694500 2812.4881 12564.0521 6514.3070 270.8007 -120342.2329 1135.4119 0.0000 0.0000 31754.5349 -65290.6381 309.2209 -65067.1649 -65077.4002 310.1532 236.5949 255.3427 458703.1512 5.5812 6.8902 PRESSURE: 694550 26.6746 306.407 25.2504 306.407 215.899 184.391 25.2504 184.391 -39.1413 GPRESSURE: 694550 50.9464 258.032 -151.726 240.722 222.885 70.7238 83.7124 152.039 -27.3191 PRESSAVG: 694550 42.1035 62.6746 10.4588 62.6746 8.30349 -21.7102 10.4588 -21.7102 29.954 GPRESSAVG: 694550 43.7473 45.4962 6.77701 59.2337 12.5861 -27.4324 8.15939 -21.7513 27.4889 ENERGY: 694550 2849.8165 12306.9577 6451.6810 261.1612 -120706.8836 1577.7613 0.0000 0.0000 31894.3458 -65365.1601 310.5824 -65142.4763 -65147.5883 308.9361 67.8106 82.1707 458183.1104 26.7870 27.9408 PRESSURE: 694600 37.388 -88.5102 62.6902 -88.5102 149.393 -142.209 62.6902 -142.209 341.993 GPRESSURE: 694600 13.3087 45.5067 79.4357 66.9615 210.149 -159.132 116.234 30.9172 418.111 PRESSAVG: 694600 47.6946 39.0614 -94.9563 39.0614 -37.8689 132.487 -94.9563 132.487 -55.2981 GPRESSAVG: 694600 31.7448 42.177 -90.9907 34.6903 -29.0148 135.082 -95.7702 133.708 -46.7415 ENERGY: 694600 2846.4920 12184.2645 6530.6205 270.3949 -120407.1412 1281.2514 0.0000 0.0000 31892.0400 -65402.0779 310.5599 -65185.0888 -65167.3400 309.8442 176.2580 213.8560 459324.8674 -15.1575 -14.6705 PRESSURE: 694650 -433.434 -118.846 124.468 -118.846 -257.979 170.999 124.468 170.999 -67.8768 GPRESSURE: 694650 -429.487 -165.24 60.2159 -54.6244 -152.507 48.5053 212.235 246.603 -134.566 PRESSAVG: 694650 -36.9648 -36.1417 27.2097 -36.1417 -60.6848 -73.7485 27.2097 -73.7485 -28.6583 GPRESSAVG: 694650 -27.3267 -37.5876 17.7461 -23.8676 -65.737 -71.3362 30.0933 -77.5287 -39.1701 ENERGY: 694650 2970.7942 12435.2259 6501.5963 264.9529 -120703.8244 1373.7834 0.0000 0.0000 31861.4830 -65295.9888 310.2624 -65072.0091 -65081.6458 309.9200 -253.0964 -238.8535 458598.4810 -42.1026 -44.0779 PRESSURE: 694700 -89.2013 35.5526 156.613 35.5526 -122.354 -85.3008 156.613 -85.3008 477.6 GPRESSURE: 694700 -125.796 -63.97 228.605 159.101 -4.92845 -182.941 143.329 50.164 501.579 PRESSAVG: 694700 33.2518 68.0508 31.8241 68.0508 8.84109 -14.0251 31.8241 -14.0251 -20.922 GPRESSAVG: 694700 27.6598 70.5939 37.6871 61.8579 12.8221 -12.6252 23.075 -24.558 -21.1013 ENERGY: 694700 2851.5824 12519.2175 6499.4135 265.1465 -120832.4985 1296.7896 0.0000 0.0000 31939.2944 -65461.0546 311.0201 -65241.2926 -65234.4609 311.1203 88.6815 123.6182 457079.7521 7.0570 6.4602 PRESSURE: 694750 -285.491 234.327 172.376 234.327 -1.17449 2.07438 172.376 2.07438 -259.108 GPRESSURE: 694750 -288.07 234.55 203.868 319.892 -92.4823 -2.85719 58.7564 -22.9244 -117.194 PRESSAVG: 694750 -101.968 -51.0243 -1.94776 -51.0243 -15.4341 -31.9977 -1.94776 -31.9977 0.1425 GPRESSAVG: 694750 -98.2686 -52.3178 -6.10392 -51.7286 -19.3017 -36.1648 0.309662 -32.6792 -2.2539 ENERGY: 694750 2883.2488 12403.1930 6580.7031 269.5898 -120754.3369 1344.5597 0.0000 0.0000 31849.6127 -65423.4298 310.1468 -65203.1029 -65202.8996 310.3891 -181.9247 -165.9155 457167.6320 -39.0864 -39.9414 PRESSURE: 694800 -88.3199 -149.786 23.4366 -149.786 62.7046 276.685 23.4366 276.685 276.325 GPRESSURE: 694800 -64.7508 -239.303 17.8765 -73.9073 132.952 257.639 19.3092 221.949 239.766 PRESSAVG: 694800 -15.1989 68.4691 -42.3195 68.4691 41.5237 -64.4373 -42.3195 -64.4373 6.90243 GPRESSAVG: 694800 -18.4324 83.441 -37.3267 63.7495 36.0651 -65.052 -35.6871 -59.8054 8.94927 ENERGY: 694800 2947.5429 12360.5999 6508.7648 262.1613 -120805.6326 1376.6262 0.0000 0.0000 31987.4353 -65362.5022 311.4889 -65140.9423 -65141.2421 310.7840 83.5701 102.6556 456670.4903 11.0757 8.8607 PRESSURE: 694850 -40.2242 4.51244 186.005 4.51244 -304.862 -135.496 186.005 -135.496 -528.783 GPRESSURE: 694850 -91.1911 -45.7228 227.62 89.41 -258.307 -265.473 119.073 -28.3622 -454.882 PRESSAVG: 694850 -23.1604 -40.358 24.4032 -40.358 -28.11 60.6974 24.4032 60.6974 -9.9931 GPRESSAVG: 694850 -26.0489 -45.6661 27.3879 -31.7569 -25.762 66.4547 15.2814 60.5764 -6.82908 ENERGY: 694850 2943.0655 12415.4131 6564.3324 257.7014 -120532.8062 1205.9290 0.0000 0.0000 31723.6406 -65422.7243 308.9201 -65198.0109 -65211.6852 310.8260 -291.2899 -268.1268 458054.0553 -20.4212 -19.5467 PRESSURE: 694900 -171.108 -110.593 -59.6748 -110.593 33.1309 212.87 -59.6748 212.87 92.449 GPRESSURE: 694900 -158.521 -101.516 -0.892611 -99.75 40.618 13.6769 -85.6672 206.842 87.2098 PRESSAVG: 694900 61.4609 96.4181 7.61391 96.4181 17.9467 85.792 7.61391 85.792 36.1899 GPRESSAVG: 694900 61.7143 96.5771 -2.64455 91.1183 26.4246 83.3249 8.30047 68.8386 29.6888 ENERGY: 694900 2922.8814 12441.3123 6542.0394 281.6362 -120744.3407 1273.5047 0.0000 0.0000 31912.5962 -65370.3704 310.7601 -65150.6533 -65146.0213 309.9147 -15.1760 -10.2310 457756.4710 38.5325 39.2759 PRESSURE: 694950 -246.777 -173.134 -169.132 -173.134 474.369 120.195 -169.132 120.195 -130.265 GPRESSURE: 694950 30.9424 -207.667 -201.086 -165.323 292.022 131.464 -88.5987 129.683 -64.7524 PRESSAVG: 694950 -28.3529 -36.5186 -9.08052 -36.5186 -47.3586 81.0891 -9.08052 81.0891 5.89854 GPRESSAVG: 694950 -18.0042 -44.1365 -8.82051 -27.0061 -60.9863 81.1923 -9.6239 73.8107 12.7425 ENERGY: 694950 2913.9794 12488.6314 6572.6712 267.4644 -120988.0907 1344.3010 0.0000 0.0000 31791.1418 -65609.9014 309.5774 -65386.7119 -65390.6320 309.8958 32.4425 86.0707 457056.8177 -23.2710 -22.0826 PRESSURE: 695000 -337.36 -16.2041 131.931 -16.2041 -107.254 49.9006 131.931 49.9006 242.827 GPRESSURE: 695000 -292.091 -35.3775 172.862 -74.0339 36.0298 -16.0797 180.825 -24.8973 178.697 PRESSAVG: 695000 5.45811 56.556 -10.0202 56.556 11.3182 27.4903 -10.0202 27.4903 35.7045 GPRESSAVG: 695000 8.54501 69.8623 -3.90697 60.9783 24.1683 22.2775 -17.0146 39.9594 33.0264 TIMING: 695000 CPU: 5460.42, 0.028294/step Wall: 5460.42, 0.028294/step, 0.447989 hours remaining, 81717 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: 695000 2867.5776 12420.2130 6496.6149 265.4723 -120922.8395 1354.0901 0.0000 0.0000 31827.8269 -65691.0447 309.9346 -65474.0020 -65458.8128 309.5131 -67.2622 -25.7883 457263.6562 17.4936 21.9132 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 695000 WRITING COORDINATES TO DCD FILE AT STEP 695000 WRITING COORDINATES TO RESTART FILE AT STEP 695000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 695000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 695050 -264.302 -0.629381 -30.8158 -0.629381 67.1241 125.595 -30.8158 125.595 148.57 GPRESSURE: 695050 -203.89 -84.0433 -27.6141 -100.3 36.1904 76.8787 54.0168 147.856 172.283 PRESSAVG: 695050 75.173 -22.9078 -5.39742 -22.9078 9.52374 49.4192 -5.39742 49.4192 15.0536 GPRESSAVG: 695050 67.8138 -25.2019 -8.03808 -28.9782 3.8753 53.2235 1.94884 48.8658 19.507 ENERGY: 695050 2942.2824 12449.8279 6563.0407 248.7539 -120922.9461 1340.4433 0.0000 0.0000 31672.9345 -65705.6633 308.4263 -65481.9523 -65492.3540 309.3116 -16.2026 1.5277 457095.3821 33.2501 30.3987 PRESSURE: 695100 -70.4039 93.8008 354.531 93.8008 73.3591 98.4993 354.531 98.4993 -18.1398 GPRESSURE: 695100 8.01969 164.652 251.392 200.619 126.437 136.099 437.816 65.9094 -53.9078 PRESSAVG: 695100 15.0109 5.48996 55.2176 5.48996 -32.544 -60.0586 55.2176 -60.0586 55.9622 GPRESSAVG: 695100 20.8421 -7.11213 40.2364 13.3146 -29.8467 -56.0789 59.1838 -63.465 46.9399 ENERGY: 695100 2990.6578 12355.3132 6542.1385 254.2900 -120827.9359 1324.5462 0.0000 0.0000 31662.6615 -65698.3287 308.3263 -65473.6364 -65485.9502 309.4802 -5.0615 26.8497 457236.7156 12.8097 12.6451 PRESSURE: 695150 590.647 -72.6101 -181.011 -72.6101 113.991 159.891 -181.011 159.891 333.38 GPRESSURE: 695150 523.704 235.589 -71.986 -0.951169 200.51 295.248 -211.234 24.3791 379.22 PRESSAVG: 695150 -9.03795 -32.7947 61.5845 -32.7947 -12.6881 -8.0013 61.5845 -8.0013 14.6096 GPRESSAVG: 695150 -11.6317 -27.1358 76.0817 -25.9607 -14.9614 -4.64007 53.2584 -13.3509 20.5022 ENERGY: 695150 2840.6334 12537.0158 6515.9493 252.5242 -120935.0339 1422.4008 0.0000 0.0000 31639.3868 -65727.1235 308.0996 -65503.8968 -65512.0720 308.3930 346.0060 367.8113 457518.3064 -2.3721 -2.0303 PRESSURE: 695200 86.032 277.538 138.474 277.538 -33.2265 266.645 138.474 266.645 191.659 GPRESSURE: 695200 172.436 206.963 29.8677 240.349 112.294 145.627 129.255 305.089 -55.6259 PRESSAVG: 695200 24.5471 -15.2464 -124.73 -15.2464 -93.8398 54.3733 -124.73 54.3733 -99.5685 GPRESSAVG: 695200 29.8278 -17.4268 -126.193 -25.6863 -94.5051 49.2422 -125.402 51.2323 -103.475 ENERGY: 695200 2868.6064 12452.4304 6535.3697 264.1075 -120936.9640 1299.0733 0.0000 0.0000 31906.1697 -65611.2070 310.6975 -65394.2992 -65379.6379 309.6371 81.4882 76.3681 457638.3529 -56.2870 -56.0509 PRESSURE: 695250 -327.004 259.606 -173.096 259.606 -41.2512 -353.811 -173.096 -353.811 -289.968 GPRESSURE: 695250 -246.439 234.795 -142.498 301.682 -70.8402 -237.298 -114.635 -268.326 -267.061 PRESSAVG: 695250 83.5966 20.514 -51.2805 20.514 28.6881 93.8439 -51.2805 93.8439 -66.7781 GPRESSAVG: 695250 84.1107 13.1781 -52.6564 32.702 21.9465 96.4334 -50.8631 99.2666 -69.4789 ENERGY: 695250 2866.4699 12479.5632 6557.7183 275.5285 -121043.3407 1329.4356 0.0000 0.0000 31767.9129 -65766.7123 309.3512 -65545.7948 -65546.8375 309.3970 -219.4077 -194.7798 457654.5655 15.1689 12.1928 PRESSURE: 695300 139.983 200.809 -342.875 200.809 -158.484 120.579 -342.875 120.579 -449.073 GPRESSURE: 695300 161.736 153.864 -340.14 163.496 -181.692 161.366 -293.303 88.5178 -376.696 PRESSAVG: 695300 5.27056 35.8105 -34.6975 35.8105 -15.1479 85.6209 -34.6975 85.6209 -61.7753 GPRESSAVG: 695300 8.47525 35.9226 -32.7587 25.555 -21.4455 78.8739 -37.5945 81.2981 -54.3267 ENERGY: 695300 2845.5852 12401.3591 6561.4217 273.8912 -120769.1406 1266.5269 0.0000 0.0000 31657.2657 -65763.0908 308.2737 -65541.8852 -65545.0702 309.0662 -155.8579 -132.2176 457979.5699 -23.8842 -22.4323 PRESSURE: 695350 -60.1237 120.512 112.409 120.512 -223.479 136.624 112.409 136.624 -354.996 GPRESSURE: 695350 -41.3036 41.6118 108.372 220.71 -206.881 101.495 114.279 21.299 -335.585 PRESSAVG: 695350 -88.6645 82.9005 -43.8333 82.9005 -73.1782 58.5385 -43.8333 58.5385 -10.7415 GPRESSAVG: 695350 -93.2952 81.8521 -48.8149 89.7176 -63.7719 58.2648 -34.7732 55.9266 -17.2848 ENERGY: 695350 2911.3830 12443.5796 6463.8207 267.8358 -120961.4003 1279.5349 0.0000 0.0000 31775.5860 -65819.6602 309.4259 -65598.6458 -65602.8431 308.5216 -212.8663 -194.5902 458348.6623 -57.5281 -58.1173 PRESSURE: 695400 127.506 126.52 71.3847 126.52 -130.195 210.47 71.3847 210.47 106.931 GPRESSURE: 695400 138.589 -89.8432 -22.6057 42.8047 -18.2586 197.463 120.922 201.613 61.5891 PRESSAVG: 695400 26.3829 23.8199 -7.50116 23.8199 133.589 119.77 -7.50116 119.77 -45.4183 GPRESSAVG: 695400 23.7888 26.2446 -1.64759 28.2406 130.571 118.67 -9.20731 125.272 -49.3387 ENERGY: 695400 2854.5907 12338.9782 6544.9078 266.0797 -120932.6113 1305.6408 0.0000 0.0000 31682.9830 -65939.4311 308.5241 -65722.5551 -65710.6947 308.2289 34.7474 60.6397 458462.3674 38.1845 35.0069 PRESSURE: 695450 -2.77737 99.9623 -92.9908 99.9623 128.538 -161.147 -92.9908 -161.147 -303.867 GPRESSURE: 695450 67.0794 22.5621 55.0877 190.752 224.716 -72.2664 -39.5719 -79.4657 -432.474 PRESSAVG: 695450 52.7062 -13.7734 48.74 -13.7734 -45.7738 25.6238 48.74 25.6238 4.01491 GPRESSAVG: 695450 46.7974 -3.12833 59.3475 -28.6124 -34.1859 37.5126 39.835 12.9934 2.78623 ENERGY: 695450 2864.0571 12390.5295 6508.0003 270.4033 -121073.5391 1410.7665 0.0000 0.0000 31714.2842 -65915.4983 308.8290 -65697.5547 -65691.7120 308.1997 -59.3687 -46.8929 458797.1809 3.6491 5.1326 PRESSURE: 695500 61.1441 -76.2186 -25.5101 -76.2186 -57.7909 423.887 -25.5101 423.887 -386.606 GPRESSURE: 695500 114.967 -88.2524 -98.3149 -70.313 -60.7516 247.281 78.6367 388.817 -377.117 PRESSAVG: 695500 2.24435 3.79891 50.2441 3.79891 35.9429 118.53 50.2441 118.53 -42.6696 GPRESSAVG: 695500 -2.95939 -10.7116 39.1101 14.2359 35.8318 112.6 53.4398 116.514 -40.5881 TIMING: 695500 CPU: 5474.68, 0.0285283/step Wall: 5474.68, 0.0285283/step, 0.447735 hours remaining, 81637 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: 695500 2841.7720 12469.1283 6501.6582 274.1243 -120995.6505 1274.3388 0.0000 0.0000 31668.3953 -65966.2336 308.3821 -65747.0119 -65745.8853 308.5743 -127.7508 -107.6338 458768.2501 -1.4941 -2.5719 PRESSURE: 695550 -292.503 63.4394 130.972 63.4394 -172.117 306.032 130.972 306.032 -30.5049 GPRESSURE: 695550 -179.227 4.73294 81.3324 -14.6562 -215.466 318.927 -80.18 353.582 -58.1398 PRESSAVG: 695550 5.50317 -26.2698 39.896 -26.2698 -63.9981 55.9296 39.896 55.9296 -38.1325 GPRESSAVG: 695550 3.59994 -14.1341 42.5593 -36.5353 -69.4815 51.3546 35.0649 56.834 -35.3896 ENERGY: 695550 2864.7803 12345.0082 6509.3664 254.5505 -120828.8005 1267.1436 0.0000 0.0000 31568.0933 -66019.8582 307.4054 -65803.5678 -65794.4713 307.0585 -165.0416 -150.9440 459853.4268 -32.2091 -33.7571 PRESSURE: 695600 -332.399 39.4398 -288.863 39.4398 -513.588 80.9769 -288.863 80.9769 -156.162 GPRESSURE: 695600 -251.187 -6.33445 -174.592 32.0082 -473.677 -56.372 -229.265 99.466 -251.689 PRESSAVG: 695600 -4.40508 37.1706 94.0279 37.1706 6.04379 54.3443 94.0279 54.3443 -0.666573 GPRESSAVG: 695600 4.06354 32.0884 93.6098 38.6137 5.48778 62.7517 95.4372 48.8759 -7.07434 ENERGY: 695600 2886.0413 12325.0074 6554.3985 275.5136 -121053.7564 1313.2826 0.0000 0.0000 31674.4623 -66025.0507 308.4412 -65804.1861 -65815.6512 307.3308 -334.0495 -325.5178 459327.6809 0.3240 0.8257 PRESSURE: 695650 -173.661 -34.0678 -75.8292 -34.0678 -448.095 -17.6756 -75.8292 -17.6756 -726.022 GPRESSURE: 695650 -204.54 -48.4084 -36.7623 83.2348 -372.773 48.7135 -257.152 -183.72 -691.064 PRESSAVG: 695650 17.4251 12.1356 35.3873 12.1356 -11.8169 81.1232 35.3873 81.1232 10.0294 GPRESSAVG: 695650 19.0063 4.64855 40.565 29.3622 -13.497 70.6658 24.318 90.7836 12.4826 ENERGY: 695650 2927.2655 12418.5729 6482.7986 260.5943 -120943.5315 1320.8565 0.0000 0.0000 31426.4245 -66107.0192 306.0258 -65887.8095 -65891.6739 307.6240 -449.2593 -422.7924 459654.5789 5.2125 5.9973 PRESSURE: 695700 69.1675 -292.226 180.318 -292.226 -310.718 107.85 180.318 107.85 -337.007 GPRESSURE: 695700 142.775 -214.303 94.6326 -253.528 -267.757 188.063 147.005 16.1964 -357.581 PRESSAVG: 695700 -17.2977 -9.35361 -56.7525 -9.35361 26.2222 109.595 -56.7525 109.595 17.9742 GPRESSAVG: 695700 -18.2826 -9.04046 -60.433 -9.74668 23.362 101.557 -45.1486 102.388 13.5253 ENERGY: 695700 2830.5757 12399.5296 6516.9905 273.1761 -121104.4262 1515.3494 0.0000 0.0000 31543.3490 -66025.4560 307.1644 -65809.7945 -65802.3246 307.3632 -192.8525 -160.8542 459290.1816 8.9662 6.2016 PRESSURE: 695750 189.264 131.981 253.893 131.981 253.486 74.4813 253.893 74.4813 389.05 GPRESSURE: 695750 278.54 93.0066 121.945 11.3371 342.585 187.848 211.602 65.1397 301.671 PRESSAVG: 695750 38.4422 24.4732 53.4371 24.4732 -41.6891 -47.4327 53.4371 -47.4327 -19.5307 GPRESSAVG: 695750 37.999 24.5966 54.3427 22.3573 -34.26 -30.8395 58.6511 -39.0771 -20.5567 ENERGY: 695750 2827.6985 12346.1251 6555.0906 259.9506 -121226.6874 1565.5225 0.0000 0.0000 31639.1560 -66033.1440 308.0974 -65814.4840 -65819.5903 307.5032 277.2667 307.5985 458926.5064 -7.5926 -5.6059 PRESSURE: 695800 182.356 -149.76 -52.9143 -149.76 -291.007 -0.88259 -52.9143 -0.88259 103.48 GPRESSURE: 695800 251.546 -143.948 -39.9434 -121.969 -264.957 116.677 -16.7985 -81.7585 90.4634 PRESSAVG: 695800 19.7228 46.1716 102.672 46.1716 11.5767 102.801 102.672 102.801 -22.4826 GPRESSAVG: 695800 19.9175 48.2964 96.6004 36.4209 12.1138 98.3674 94.5636 98.2828 -19.909 ENERGY: 695800 2897.8008 12327.7313 6485.5493 242.6346 -120994.1559 1323.3276 0.0000 0.0000 31558.5326 -66158.5796 307.3123 -65939.2688 -65943.3159 307.3139 -1.7236 25.6841 458719.6729 2.9390 4.0408 PRESSURE: 695850 -303.628 -16.2638 330.164 -16.2638 -84.508 -213.856 330.164 -213.856 -407.698 GPRESSURE: 695850 -307.152 -30.086 386.464 35.0047 -71.4278 -132.501 452.593 -78.6519 -376.092 PRESSAVG: 695850 -32.9584 96.2719 40.5475 96.2719 -12.7579 38.9661 40.5475 38.9661 121.772 GPRESSAVG: 695850 -27.2404 98.4817 46.6057 102.681 -21.9802 31.698 39.1896 45.0182 119.949 ENERGY: 695850 2855.3787 12279.2627 6466.4869 261.0581 -121005.6910 1452.2329 0.0000 0.0000 31571.7064 -66119.5653 307.4406 -65900.5689 -65904.5965 307.4162 -265.2778 -251.5571 458841.1378 25.3518 23.5761 PRESSURE: 695900 20.1633 -164.233 266.004 -164.233 -303.037 -252.119 266.004 -252.119 -688.453 GPRESSURE: 695900 -142.694 -283.554 237.199 -215.721 -142.049 -239.25 255.477 -46.0954 -640.231 PRESSAVG: 695900 62.5497 6.66887 166.016 6.66887 -3.50521 -66.03 166.016 -66.03 -107.01 GPRESSAVG: 695900 47.6752 -0.588718 160.241 -2.46344 -7.91688 -63.157 176.066 -62.0666 -95.7205 ENERGY: 695900 2844.2286 12375.2342 6512.2978 262.4138 -120847.7978 1157.8422 0.0000 0.0000 31677.3573 -66018.4238 308.4694 -65799.9052 -65799.5447 308.2831 -323.7755 -308.3248 459845.5128 -15.9885 -18.6541 PRESSURE: 695950 -53.9932 -8.49468 218.592 -8.49468 349.285 57.3129 218.592 57.3129 172.723 GPRESSURE: 695950 -18.6884 -53.951 108.131 -49.8793 531.352 -138.147 327.376 118.939 53.2672 PRESSAVG: 695950 32.0744 117.041 33.3037 117.041 37.4196 15.6062 33.3037 15.6062 8.99818 GPRESSAVG: 695950 40.784 113.621 31.2595 120.517 44.0116 -5.03806 34.3853 18.2684 3.30327 ENERGY: 695950 2908.4581 12301.8620 6522.1134 261.4096 -121384.8352 1758.8000 0.0000 0.0000 31597.7507 -66034.4414 307.6942 -65813.3746 -65818.5778 307.9110 156.0050 188.6434 458433.6058 26.1640 29.3663 WRITING COORDINATES TO DCD FILE AT STEP 696000 WRITING COORDINATES TO RESTART FILE AT STEP 696000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 696000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 696000 -285.463 -40.0909 42.4773 -40.0909 -70.9466 197.98 42.4773 197.98 130.85 GPRESSURE: 696000 -278.235 34.4684 99.8308 -22.8849 -177.646 266.688 108.658 197.477 267.353 PRESSAVG: 696000 -28.6726 -6.04609 157.229 -6.04609 35.2904 68.2099 157.229 68.2099 -11.1201 GPRESSAVG: 696000 -26.5035 2.33089 158.139 -5.25944 31.3626 72.7902 157.936 73.2281 -11.6681 TIMING: 696000 CPU: 5488.83, 0.0282902/step Wall: 5488.83, 0.0282902/step, 0.440069 hours remaining, 81748 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: 696000 2844.0399 12455.7127 6509.6860 272.7499 -120776.2242 1259.1129 0.0000 0.0000 31545.0299 -65889.8929 307.1808 -65673.7052 -65661.2169 307.9130 -75.1866 -62.8425 458938.3810 -1.5008 -2.2697 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 696000 PRESSURE: 696050 354.006 -45.2526 210.029 -45.2526 -18.7824 90.9377 210.029 90.9377 533.136 GPRESSURE: 696050 234.005 -57.4841 53.8331 14.8675 116.848 -18.6514 165.124 -75.0955 586.346 PRESSAVG: 696050 -76.6588 -6.82324 4.92638 -6.82324 100.873 126.269 4.92638 126.269 60.2943 GPRESSAVG: 696050 -80.8167 -9.44338 3.10861 -5.77007 102.574 128.262 -4.71696 122.365 57.4174 ENERGY: 696050 2833.3158 12350.4177 6527.2921 269.9050 -121128.3660 1600.7696 0.0000 0.0000 31731.7020 -65814.9639 308.9986 -65593.1723 -65601.6191 308.5483 289.4533 312.3999 458656.0940 28.1696 26.3916 PRESSURE: 696100 -247.029 -92.2578 -6.19373 -92.2578 -469.008 -183.204 -6.19373 -183.204 -352.583 GPRESSURE: 696100 -238.609 -151.264 29.4299 -184.666 -349.419 -58.7673 199.928 -44.6585 -390.799 PRESSAVG: 696100 -36.5939 50.3276 53.731 50.3276 -34.8136 -88.6355 53.731 -88.6355 -13.5829 GPRESSAVG: 696100 -37.6919 44.0645 53.2387 48.0647 -37.8888 -81.6929 57.4388 -100.024 -10.1671 ENERGY: 696100 2866.6083 12305.4068 6448.8342 252.0981 -120829.5801 1278.5694 0.0000 0.0000 31827.8559 -65850.2073 309.9349 -65632.7994 -65623.1355 309.3810 -356.2066 -326.2756 459499.1229 -28.3301 -28.5826 PRESSURE: 696150 -225.331 53.6926 -95.3399 53.6926 138.951 -298.15 -95.3399 -298.15 97.1658 GPRESSURE: 696150 -133.831 -25.9572 -146.653 174.119 94.8306 -247.189 -66.7392 -185.018 143.344 PRESSAVG: 696150 -90.0778 35.5923 100.472 35.5923 45.8113 92.2272 100.472 92.2272 36.5063 GPRESSAVG: 696150 -85.2578 39.057 103.92 39.8807 47.607 95.7999 108.512 100.537 28.5601 ENERGY: 696150 2860.3967 12522.4597 6473.9508 264.6059 -120871.0629 1439.3160 0.0000 0.0000 31486.9303 -65823.4035 306.6150 -65603.5334 -65607.0566 309.0641 3.5954 34.7812 459255.6565 -2.5868 -3.0302 PRESSURE: 696200 485.319 -177.387 -126.593 -177.387 -388.101 -93.7775 -126.593 -93.7775 -168.736 GPRESSURE: 696200 336.682 -160.031 -122.589 -90.8174 -319.714 -156.336 42.9709 -211.478 -23.9584 PRESSAVG: 696200 5.17029 -21.6103 -43.8674 -21.6103 91.384 -11.7413 -43.8674 -11.7413 29.0278 GPRESSAVG: 696200 2.81916 -15.9449 -45.6341 -21.0267 85.8304 -17.9705 -53.1356 -9.57995 35.062 ENERGY: 696200 2835.1185 12461.3173 6488.5103 262.0543 -121134.2813 1552.3778 0.0000 0.0000 31689.7984 -65845.1047 308.5905 -65626.0763 -65623.7691 308.1659 -23.8394 -2.3302 458919.6045 41.8607 41.2372 PRESSURE: 696250 -71.4357 175.035 109.824 175.035 417.651 162.574 109.824 162.574 207.703 GPRESSURE: 696250 -52.0037 240.834 102.563 122.75 428.486 155.121 52.8676 151.397 229.635 PRESSAVG: 696250 86.9196 -13.5082 195.362 -13.5082 48.4476 -4.11702 195.362 -4.11702 -36.5829 GPRESSAVG: 696250 77.2431 -15.2736 196.979 -11.9414 58.4392 -14.1391 214.721 12.4098 -40.6241 ENERGY: 696250 2819.2848 12404.0102 6481.4379 242.1452 -121023.2254 1514.6452 0.0000 0.0000 31760.1370 -65801.5652 309.2755 -65581.7104 -65581.4251 308.8211 184.6393 202.0391 459094.6234 32.9281 31.6861 PRESSURE: 696300 231.021 144.466 170.106 144.466 146.653 -105.454 170.106 -105.454 -60.8246 GPRESSURE: 696300 293.767 104.834 58.5537 4.77701 188.889 37.5967 55.5812 -151.65 -35.4678 PRESSAVG: 696300 -75.0268 52.4616 23.652 52.4616 -15.3055 -65.2276 23.652 -65.2276 -17.701 GPRESSAVG: 696300 -65.3427 53.6467 30.0337 50.8028 -18.1269 -50.6309 15.3647 -74.7584 -13.3669 ENERGY: 696300 2869.2755 12502.4518 6501.4310 251.8688 -121164.4459 1480.2430 0.0000 0.0000 31786.4922 -65772.6837 309.5321 -65552.1861 -65553.7058 309.1920 105.6163 149.0628 458765.7230 -36.0111 -32.2788 PRESSURE: 696350 -481.051 240.66 338.184 240.66 -194.634 27.3222 338.184 27.3222 -186.219 GPRESSURE: 696350 -421.866 326.535 391.65 201.031 -130.28 18.082 135.062 -28.5188 -208.835 PRESSAVG: 696350 104.357 114.212 56.5247 114.212 -6.28735 9.85994 56.5247 9.85994 56.0105 GPRESSAVG: 696350 107.495 116.45 56.6428 115.266 1.3342 2.11953 40.5895 -1.00985 50.88 ENERGY: 696350 2844.2882 12515.9201 6461.8440 272.4479 -120677.9798 1236.0594 0.0000 0.0000 31622.3018 -65725.1183 307.9332 -65499.1859 -65519.2360 308.6156 -287.3014 -253.6603 459443.6100 51.3602 53.2363 PRESSURE: 696400 -332.663 -158.14 -10.7603 -158.14 385.434 -334.438 -10.7603 -334.438 -87.5466 GPRESSURE: 696400 -246.609 -339.342 152.308 -98.4298 391.931 -309.241 139.364 -283.14 -114.785 PRESSAVG: 696400 -52.5879 25.1774 123.527 25.1774 60.3669 -120.258 123.527 -120.258 -69.7807 GPRESSAVG: 696400 -55.4371 18.3231 124.171 36.2242 66.0653 -130.484 130.56 -115.829 -72.6873 ENERGY: 696400 2850.1334 12510.1165 6541.6292 271.7066 -120939.9991 1401.9469 0.0000 0.0000 31629.3142 -65735.1524 308.0015 -65513.5568 -65517.5848 307.9787 -11.5918 10.1789 458177.4503 -20.6672 -20.6864 PRESSURE: 696450 349.311 175.807 -36.6932 175.807 156.706 -104.95 -36.6932 -104.95 -125.41 GPRESSURE: 696450 373.477 217.073 86.3129 206.418 235.597 -95.7411 -105.94 -119.095 -89.6656 PRESSAVG: 696450 61.9891 -98.1977 96.3365 -98.1977 4.75551 38.6722 96.3365 38.6722 -16.2954 GPRESSAVG: 696450 68.1055 -91.4255 97.9159 -98.5904 -2.74672 46.9173 87.3669 39.7301 -18.624 ENERGY: 696450 2829.0582 12442.7690 6534.8164 267.0448 -121034.5019 1391.3009 0.0000 0.0000 31883.3190 -65686.1937 310.4750 -65468.8123 -65459.9622 308.2157 126.8689 173.1360 458175.2975 16.8164 15.5783 PRESSURE: 696500 -561.453 43.0814 -140.064 43.0814 -780.585 81.6506 -140.064 81.6506 -163.755 GPRESSURE: 696500 -488.587 25.2436 -284.901 136.123 -753.134 25.8284 -35.3101 45.1695 -159.854 PRESSAVG: 696500 -19.1628 78.0185 -1.35268 78.0185 11.3788 8.05504 -1.35268 8.05504 -76.6999 GPRESSAVG: 696500 -28.451 90.3692 -4.91344 57.596 21.8996 1.19181 5.70378 7.62629 -73.0171 TIMING: 696500 CPU: 5503.07, 0.0284804/step Wall: 5503.07, 0.0284804/step, 0.439073 hours remaining, 81625 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: 696500 2878.8533 12558.3919 6448.1136 250.1103 -120636.7183 1250.7502 0.0000 0.0000 31484.7272 -65765.7718 306.5936 -65541.7258 -65554.4351 308.3584 -501.9309 -467.1920 459823.9066 -28.1613 -26.5228 PRESSURE: 696550 -3.15587 125.546 -104.771 125.546 282.233 3.62884 -104.771 3.62884 147.635 GPRESSURE: 696550 71.4476 106.748 -42.0769 105.505 340.23 71.7365 -26.7826 22.701 96.0185 PRESSAVG: 696550 45.3706 138.752 -36.6031 138.752 41.244 -50.6117 -36.6031 -50.6117 72.2883 GPRESSAVG: 696550 52.4978 118.21 -33.7646 152.431 33.6469 -45.5478 -30.3562 -64.7318 80.8259 ENERGY: 696550 2883.7849 12389.6018 6527.3330 263.2783 -121008.4402 1417.0851 0.0000 0.0000 31694.4921 -65832.8650 308.6362 -65610.2289 -65620.0022 308.3417 142.2373 169.2321 459144.4373 52.9676 55.6569 PRESSURE: 696600 58.4381 -159.214 61.9644 -159.214 -190.374 -138.249 61.9644 -138.249 -238.545 GPRESSURE: 696600 -28.6021 -115.551 109.067 -76.2525 -65.6667 -141.526 101.186 -13.8009 -162.014 PRESSAVG: 696600 50.1797 96.3335 87.2096 96.3335 3.00944 68.9887 87.2096 68.9887 -46.8441 GPRESSAVG: 696600 54.7359 100.917 95.9081 92.242 6.05089 67.5056 81.7667 76.6892 -48.5896 ENERGY: 696600 2870.5226 12409.8534 6570.2546 276.9973 -121116.5047 1468.6747 0.0000 0.0000 31769.2411 -65750.9608 309.3641 -65530.2094 -65529.8390 308.8233 -123.4935 -85.4274 459232.9545 2.1150 4.0657 PRESSURE: 696650 193.759 142.644 -52.5284 142.644 286.417 -80.2422 -52.5284 -80.2422 666.602 GPRESSURE: 696650 188.792 77.6323 -107.349 250.441 261.128 -148.299 -30.697 -98.4428 809.299 PRESSAVG: 696650 -31.1888 -4.8929 45.0046 -4.8929 41.5751 -93.7531 45.0046 -93.7531 3.07561 GPRESSAVG: 696650 -34.378 -17.4448 46.2749 -0.29451 45.0307 -89.3424 47.0641 -96.1024 3.06501 ENERGY: 696650 2853.0812 12447.8655 6554.8815 273.1095 -121047.5811 1434.0085 0.0000 0.0000 31829.0372 -65655.5977 309.9464 -65433.0856 -65439.5204 310.4626 382.2594 419.7398 458465.8883 4.4873 4.5726 PRESSURE: 696700 -489.159 -288.536 50.2134 -288.536 -98.4602 -92.3111 50.2134 -92.3111 -378.878 GPRESSURE: 696700 -464.151 -316.462 112.667 -16.9112 -73.6094 -187.733 39.8845 -96.9926 -321.324 PRESSAVG: 696700 -8.85879 34.827 -145.977 34.827 -3.28246 13.8577 -145.977 13.8577 -75.6794 GPRESSAVG: 696700 -18.0778 39.9404 -150.799 35.0133 -3.60518 4.8684 -150.508 20.2272 -64.5363 ENERGY: 696700 2902.9080 12500.2615 6483.2368 254.8657 -120789.8125 1335.8763 0.0000 0.0000 31717.8552 -65594.8091 308.8637 -65369.8532 -65381.8609 310.2296 -322.1657 -286.3615 458958.1305 -29.2735 -28.7398 PRESSURE: 696750 143.19 -141.971 -146.773 -141.971 141.311 271.548 -146.773 271.548 -18.991 GPRESSURE: 696750 237.257 -38.8985 -144.473 -249.742 67.4785 362.271 19.7071 224.794 -6.44843 PRESSAVG: 696750 -44.0941 -39.768 71.1982 -39.768 43.2004 9.71436 71.1982 9.71436 3.07166 GPRESSAVG: 696750 -39.3978 -31.8247 71.821 -40.5416 43.6167 13.4978 74.9799 2.03269 -8.30175 ENERGY: 696750 2927.6581 12443.8260 6469.4922 256.0049 -120894.3483 1489.9082 0.0000 0.0000 31835.6264 -65471.8326 310.0106 -65250.8235 -65248.1194 309.6658 88.5033 99.4291 459169.5337 0.7260 -1.3609 PRESSURE: 696800 99.0327 -200.265 139.186 -200.265 -257.326 -105.025 139.186 -105.025 173.772 GPRESSURE: 696800 101.899 -262.29 219.898 41.6973 -264.884 -11.865 -7.06357 -77.7906 247.338 PRESSAVG: 696800 12.8508 -98.9024 -26.6061 -98.9024 -5.65493 4.04432 -26.6061 4.04432 -13.7672 GPRESSAVG: 696800 13.7719 -111.243 -40.7108 -82.9985 -3.37482 3.51349 -21.9132 13.9492 -16.0698 ENERGY: 696800 2883.6128 12605.9169 6499.3212 265.5626 -121087.0856 1562.3366 0.0000 0.0000 31743.3121 -65527.0234 309.1116 -65302.0385 -65309.6143 309.6671 5.1598 28.1177 458967.2154 -2.1904 -1.8909 PRESSURE: 696850 19.976 -69.4271 -83.784 -69.4271 285.518 408.019 -83.784 408.019 758.039 GPRESSURE: 696850 77.3804 -235.012 -115.082 -2.04098 344.313 445.533 -183.979 342.488 735.634 PRESSAVG: 696850 113.327 67.274 57.0902 67.274 -14.1884 0.356235 57.0902 0.356235 -5.29922 GPRESSAVG: 696850 106.12 73.7377 61.5481 59.3344 -16.8023 2.63715 47.8116 -14.1279 -0.650039 ENERGY: 696850 2864.5380 12676.8163 6446.5849 247.7534 -120956.8199 1478.6263 0.0000 0.0000 31814.3351 -65428.1660 309.8032 -65201.7900 -65217.0336 309.9722 354.5111 385.7758 459247.9716 31.2798 29.5559 PRESSURE: 696900 260.179 -137.521 -84.8049 -137.521 -54.0573 78.8335 -84.8049 78.8335 -201.134 GPRESSURE: 696900 229.199 -131.038 -123.162 -157.813 56.5617 203.451 -138.504 220.721 -221.719 PRESSAVG: 696900 -66.9547 -66.2462 -20.6276 -66.2462 34.5943 118.685 -20.6276 118.685 1.63169 GPRESSAVG: 696900 -63.6677 -70.9889 -3.15428 -75.5345 37.2048 116.363 -18.0069 135.497 0.333753 ENERGY: 696900 2931.8864 12550.0528 6487.4918 274.4265 -121013.9174 1523.8817 0.0000 0.0000 31912.9186 -65333.2596 310.7632 -65108.8957 -65113.9898 310.3637 1.6623 21.3473 459717.1547 -10.2429 -8.7097 PRESSURE: 696950 308.843 -234.619 111.541 -234.619 308.55 -1.79223 111.541 -1.79223 -135.053 GPRESSURE: 696950 325.529 -216.657 124.836 -135.355 404.468 193.305 -119.662 -129.846 -206.593 PRESSAVG: 696950 -23.4523 16.0052 23.2433 16.0052 45.9008 46.981 23.2433 46.981 -1.63023 GPRESSAVG: 696950 -28.4223 34.3401 10.133 23.2666 43.9862 48.8899 24.3729 42.5474 0.508439 ENERGY: 696950 2972.9479 12359.4276 6485.9263 280.4415 -120991.4075 1510.2945 0.0000 0.0000 31930.9540 -65451.4156 310.9389 -65230.4015 -65219.0681 310.2355 160.7802 174.4681 459343.7286 6.9394 5.3575 WRITING COORDINATES TO DCD FILE AT STEP 697000 WRITING COORDINATES TO RESTART FILE AT STEP 697000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 697000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 697000 125.165 240.31 20.2152 240.31 -83.504 246.493 20.2152 246.493 -179.941 GPRESSURE: 697000 80.5623 276.514 152.975 178.483 -69.1884 104.6 154.862 181.303 -115.04 PRESSAVG: 697000 -27.0558 19.289 -69.3818 19.289 16.854 -28.45 -69.3818 -28.45 29.6716 GPRESSAVG: 697000 -30.1917 8.06885 -77.3337 6.90033 18.2509 -27.5643 -53.1589 -47.9416 32.7018 TIMING: 697000 CPU: 5517.21, 0.0282815/step Wall: 5517.21, 0.0282815/step, 0.432079 hours remaining, 81758 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: 697000 2891.7386 12404.8598 6458.3291 239.0309 -121028.9105 1476.8464 0.0000 0.0000 32061.5899 -65496.5158 312.2110 -65271.3205 -65279.2400 310.7013 -46.0935 -34.5555 459492.4933 6.4899 6.9204 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 697000 PRESSURE: 697050 203.436 -44.4464 210.427 -44.4464 103.094 -258.626 210.427 -258.626 328.933 GPRESSURE: 697050 389.509 -70.1756 169.834 95.3996 82.1467 -131.585 148.433 -231.632 245.982 PRESSAVG: 697050 51.038 79.9103 155.458 79.9103 2.66088 67.3982 155.458 67.3982 64.8167 GPRESSAVG: 697050 55.4624 78.1655 154.592 91.2191 8.39645 76.7098 153.583 70.479 55.2404 ENERGY: 697050 2796.8454 12587.9412 6544.6027 258.2844 -121018.0787 1600.4680 0.0000 0.0000 31753.1359 -65476.8010 309.2073 -65251.5022 -65259.7226 309.8082 211.8210 239.2128 459204.5615 39.5052 39.6998 PRESSURE: 697100 261.088 -310.07 -83.2081 -310.07 472.9 14.6477 -83.2081 14.6477 6.0824 GPRESSURE: 697100 364.274 -335.753 -70.1581 -79.119 493.07 -98.5905 66.0156 -35.8443 5.27672 PRESSAVG: 697100 95.0299 44.1632 84.5682 44.1632 -35.6264 39.5493 84.5682 39.5493 3.85911 GPRESSAVG: 697100 91.0646 48.8477 84.4717 45.5887 -41.9991 34.7274 75.7111 43.6044 12.108 ENERGY: 697100 2880.3806 12366.7282 6574.7295 262.1754 -121153.6252 1556.8802 0.0000 0.0000 31977.3939 -65535.3374 311.3911 -65312.4023 -65314.9169 311.1761 246.6902 287.5404 457846.9363 21.0875 20.3912 PRESSURE: 697150 -619.579 140.133 -73.9176 140.133 -550.217 76.1155 -73.9176 76.1155 76.0845 GPRESSURE: 697150 -574.877 93.5182 -4.04591 115.374 -503.905 -108.067 -24.3685 -15.304 77.7499 PRESSAVG: 697150 3.73322 51.7926 119.227 51.7926 60.7117 26.223 119.227 26.223 -72.7966 GPRESSAVG: 697150 8.15373 40.2171 128.392 48.4155 64.9564 11.5961 133.792 28.5836 -79.4868 ENERGY: 697150 2876.9851 12422.6993 6500.6899 270.0485 -120701.1933 1241.9547 0.0000 0.0000 31820.0595 -65568.7562 309.8590 -65349.1729 -65340.1415 309.7466 -364.5705 -333.6773 459245.4884 -2.7839 -2.1256 PRESSURE: 697200 74.1103 14.8399 -69.8388 14.8399 207.882 -87.9611 -69.8388 -87.9611 -19.4045 GPRESSURE: 697200 79.2587 -27.8309 -125.618 -32.2632 227.451 -46.9609 -96.0965 -29.4064 21.1611 PRESSAVG: 697200 -68.5618 -38.4674 10.9346 -38.4674 -40.4865 59.5477 10.9346 59.5477 -16.8994 GPRESSAVG: 697200 -73.582 -36.4743 11.647 -35.2643 -36.123 60.5593 9.57984 79.1778 -18.3216 ENERGY: 697200 2779.2688 12517.3798 6520.9027 266.2441 -120775.6034 1279.5915 0.0000 0.0000 31939.2575 -65472.9590 311.0197 -65257.6783 -65234.0399 310.0940 87.5291 109.2902 459106.2797 -41.9826 -42.6756 PRESSURE: 697250 -464.909 163.232 41.5584 163.232 -222.776 -203.922 41.5584 -203.922 43.9628 GPRESSURE: 697250 -356.807 119.703 95.0508 62.1017 -228.309 -328.938 58.0701 -71.0523 50.9427 PRESSAVG: 697250 28.3472 63.5814 -8.57352 63.5814 8.55251 -29.862 -8.57352 -29.862 116.366 GPRESSAVG: 697250 29.3768 65.3712 -12.0448 53.6112 4.98626 -23.2294 -8.76154 -40.5098 118.583 ENERGY: 697250 2911.9469 12541.3662 6464.0888 263.6440 -120731.7185 1369.2980 0.0000 0.0000 31741.1131 -65440.2615 309.0902 -65216.4863 -65224.5227 309.7547 -214.5740 -178.0580 459343.5341 51.0885 50.9822 PRESSURE: 697300 -183.702 5.91536 -420.938 5.91536 704.758 -172.738 -420.938 -172.738 -190.732 GPRESSURE: 697300 -206.071 -43.2381 -190.628 200.035 642.497 -366.361 -357.058 -129.118 -25.3917 PRESSAVG: 697300 -50.3747 -21.904 -43.7817 -21.904 -59.3868 -10.8358 -43.7817 -10.8358 -55.5144 GPRESSAVG: 697300 -48.3087 -25.1127 -29.4807 -19.2434 -55.1531 -17.6404 -33.8766 -1.9698 -52.5201 ENERGY: 697300 2888.5176 12443.4551 6533.0414 255.6148 -121061.1775 1470.3695 0.0000 0.0000 31923.0997 -65547.0794 310.8624 -65324.7233 -65327.7111 310.6942 110.1081 137.0115 457813.0811 -55.0920 -51.9940 PRESSURE: 697350 -483.847 148.645 59.0494 148.645 41.638 51.2395 59.0494 51.2395 -96.4978 GPRESSURE: 697350 -497.418 195.834 69.5682 245.347 115.746 -3.61816 23.067 123.602 -78.6771 PRESSAVG: 697350 -21.1469 -53.3665 -70.952 -53.3665 73.4615 -56.1257 -70.952 -56.1257 58.7099 GPRESSAVG: 697350 -15.5476 -44.4855 -82.8484 -45.6393 64.2892 -44.3623 -76.0837 -54.1889 60.6351 ENERGY: 697350 2882.7467 12469.7393 6520.3352 255.0177 -120676.1810 1221.6987 0.0000 0.0000 31749.2457 -65577.3977 309.1694 -65356.9694 -65351.7791 310.0833 -179.5691 -153.4494 459007.1706 37.0082 36.4589 PRESSURE: 697400 84.0914 -176.819 143.053 -176.819 70.206 366.963 143.053 366.963 126.601 GPRESSURE: 697400 89.2487 -180.994 171.2 -57.4842 169.335 304.402 285.471 357.881 82.4193 PRESSAVG: 697400 -4.81845 48.7241 -7.48866 48.7241 -89.7344 67.779 -7.48866 67.779 -21.6182 GPRESSAVG: 697400 -8.07843 53.3546 2.29522 43.0721 -82.1229 68.9364 -3.93148 57.1736 -19.7276 ENERGY: 697400 2862.6606 12556.7355 6541.2949 247.3915 -120876.6519 1389.2326 0.0000 0.0000 31657.0317 -65622.3049 308.2714 -65405.4306 -65388.3454 308.8910 93.6326 113.6675 457549.4527 -38.7237 -36.6430 PRESSURE: 697450 -323.763 -240.365 110.357 -240.365 128.603 -74.6846 110.357 -74.6846 -295.329 GPRESSURE: 697450 -309.748 -213.504 224.414 -287.697 112.555 0.00191013 32.7466 -105.041 -243.165 PRESSAVG: 697450 107.827 10.8157 19.9214 10.8157 84.0686 -66.8704 19.9214 -66.8704 86.9561 GPRESSAVG: 697450 107.906 19.3259 14.6311 9.43992 84.4618 -76.2059 13.8153 -65.5169 93.7232 ENERGY: 697450 2874.3189 12455.5457 6475.6615 248.0247 -120622.8692 1079.3628 0.0000 0.0000 31798.9105 -65691.0449 309.6530 -65471.1942 -65465.7325 309.8278 -163.4963 -146.7860 457303.0016 92.9504 95.3638 PRESSURE: 697500 111.483 9.59532 88.904 9.59532 -291.424 160.284 88.904 160.284 127.578 GPRESSURE: 697500 87.3812 55.6742 17.9393 215.573 -251.73 176.416 82.1639 21.8685 171.327 PRESSAVG: 697500 8.61261 -64.739 -14.0778 -64.739 -42.2983 -76.8886 -14.0778 -76.8886 -90.636 GPRESSAVG: 697500 8.70022 -69.4368 -9.97432 -61.8171 -42.4727 -71.5538 -24.4986 -80.9751 -92.9997 TIMING: 697500 CPU: 5531.37, 0.0283176/step Wall: 5531.37, 0.0283176/step, 0.428697 hours remaining, 81649 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: 697500 2876.9251 12518.9262 6526.8838 273.6891 -121296.3541 1417.9561 0.0000 0.0000 31949.5190 -65732.4549 311.1196 -65515.2828 -65499.5093 310.5090 -17.4541 2.3261 457343.8191 -41.4406 -42.2574 PRESSURE: 697550 -170.703 41.7618 -300.074 41.7618 417.691 82.3037 -300.074 82.3037 -129.324 GPRESSURE: 697550 -94.5403 144.003 -397.754 -118.084 305.219 135.633 -256.337 230.982 -56.5421 PRESSAVG: 697550 71.5298 65.2648 56.7375 65.2648 138.063 -7.203 56.7375 -7.203 26.1377 GPRESSAVG: 697550 74.6192 65.3432 42.4969 64.0032 136.964 -6.67251 68.7601 -9.36814 23.9029 ENERGY: 697550 2886.7575 12469.2686 6519.7453 265.0128 -120962.6309 1369.8815 0.0000 0.0000 31893.9827 -65557.9825 310.5788 -65336.1537 -65340.3193 309.9701 39.2212 51.3790 457212.4163 78.5768 78.4954 PRESSURE: 697600 -83.3435 217.377 -55.1981 217.377 -64.8289 103.404 -55.1981 103.404 212.815 GPRESSURE: 697600 -92.698 294.327 -37.3148 102.084 -26.2637 280.998 -87.449 -0.348601 224.711 PRESSAVG: 697600 -103.662 105.879 -98.4256 105.879 51.7349 110.661 -98.4256 110.661 -57.5698 GPRESSAVG: 697600 -109.231 109.575 -103.157 103.708 51.714 113.22 -89.928 105.315 -62.9028 ENERGY: 697600 2862.1465 12521.7016 6489.9972 247.0112 -120670.4735 1371.7736 0.0000 0.0000 31737.0447 -65440.7986 309.0506 -65221.2923 -65216.9100 310.7667 21.5476 35.2497 458912.2529 -36.4991 -40.1400 PRESSURE: 697650 -200.091 -30.8747 -224.402 -30.8747 306.164 21.0957 -224.402 21.0957 608.026 GPRESSURE: 697650 -92.416 18.8609 -233.397 -67.8557 313.443 -25.3086 -294.829 55.97 605.412 PRESSAVG: 697650 119.417 27.9013 -97.2775 27.9013 31.3045 41.2756 -97.2775 41.2756 86.8867 GPRESSAVG: 697650 124.959 31.0325 -89.671 21.9799 28.5059 29.0878 -109.541 54.3211 82.7366 ENERGY: 697650 2914.6109 12448.3854 6521.8389 262.6589 -120986.0694 1633.4749 0.0000 0.0000 31878.4865 -65326.6139 310.4279 -65106.5598 -65099.1018 310.7264 238.0331 275.4798 458288.4770 79.2028 78.7339 PRESSURE: 697700 5.80866 -121.965 177.494 -121.965 -304.757 78.1042 177.494 78.1042 -115.538 GPRESSURE: 697700 -45.1637 -156.616 142.459 -267.511 -190.732 109.685 208.68 36.2782 -140.92 PRESSAVG: 697700 6.33718 45.1896 49.9836 45.1896 -135.149 -41.0146 49.9836 -41.0146 -93.0826 GPRESSAVG: 697700 6.64276 34.0693 51.691 50.5546 -135.868 -35.9793 55.2765 -40.4408 -92.947 ENERGY: 697700 2947.9258 12536.5800 6523.4755 257.2900 -120304.7399 1081.5232 0.0000 0.0000 31806.0013 -65151.9441 309.7221 -64926.1767 -64942.8282 310.6357 -138.1621 -125.6052 460178.3389 -73.9647 -74.0573 PRESSURE: 697750 301.107 -159.357 -94.0595 -159.357 -114.897 196.915 -94.0595 196.915 -118.694 GPRESSURE: 697750 397.424 -193.775 -74.1096 -85.0261 -150.32 170.059 -45.4795 46.3234 -99.5318 PRESSAVG: 697750 61.4621 -89.3708 -11.9493 -89.3708 -92.7851 -69.8595 -11.9493 -69.8595 -70.5342 GPRESSAVG: 697750 59.6268 -82.3167 -5.21595 -102.026 -94.0342 -68.9316 -12.6623 -71.956 -70.7106 ENERGY: 697750 2892.6824 12451.2859 6571.6283 272.6646 -120718.1008 1479.3996 0.0000 0.0000 31919.4384 -65131.0015 310.8267 -64904.0824 -64924.2016 310.9009 22.5053 49.1908 459332.4350 -33.9524 -35.0393 PRESSURE: 697800 -92.8899 189.498 134.709 189.498 -260.358 -248.741 134.709 -248.741 -237.117 GPRESSURE: 697800 -42.6688 198.422 228.351 133.146 -147.657 -197.247 -71.8579 -233.726 -318.501 PRESSAVG: 697800 12.9813 112.714 -32.5884 112.714 5.38226 -44.4344 -32.5884 -44.4344 -8.93735 GPRESSAVG: 697800 8.1039 118.411 -27.7064 127.947 14.4415 -38.6878 -38.5428 -52.2777 -11.9114 ENERGY: 697800 2953.9644 12525.9279 6555.1059 274.3414 -120608.7919 1406.5901 0.0000 0.0000 31815.0474 -65077.8147 309.8102 -64857.1599 -64857.3796 311.7345 -196.7883 -169.6090 460435.7384 3.1421 3.5447 PRESSURE: 697850 155.823 -285.627 -3.30178 -285.627 389.683 -374.906 -3.30178 -374.906 -91.4861 GPRESSURE: 697850 210.159 -186.575 126.364 -226.274 324.458 -361.801 -53.3989 -339.473 20.8051 PRESSAVG: 697850 78.4787 -17.588 -94.4575 -17.588 33.9383 -50.3859 -94.4575 -50.3859 61.9675 GPRESSAVG: 697850 84.0187 -25.7066 -96.2362 -24.194 30.5333 -60.784 -91.3142 -37.9908 71.3371 ENERGY: 697850 2842.5699 12470.7317 6580.2835 260.6142 -120902.0860 1616.6832 0.0000 0.0000 32030.1762 -65101.0273 311.9051 -64880.0729 -64879.0711 312.1525 151.3399 185.1407 459469.0350 58.1282 61.9630 PRESSURE: 697900 -413.379 270.38 81.7386 270.38 -631.341 -27.3422 81.7386 -27.3422 -356.102 GPRESSURE: 697900 -387.399 135.271 107.256 384.44 -532.131 -38.2726 -1.07915 45.4182 -401.676 PRESSAVG: 697900 -27.7113 15.9522 51.0597 15.9522 29.9363 -18.6213 51.0597 -18.6213 -63.8563 GPRESSAVG: 697900 -27.4623 17.0287 54.8259 22.3299 33.6276 2.41811 44.9151 -26.8824 -66.4355 ENERGY: 697900 2864.2708 12341.4885 6536.6884 251.9375 -120642.2380 1336.7411 0.0000 0.0000 32100.2320 -65210.8797 312.5873 -64990.9247 -64983.4189 310.4774 -466.9410 -440.4020 460758.4655 -20.5437 -20.0900 PRESSURE: 697950 -133.66 100.307 287.191 100.307 -291.221 -24.0612 287.191 -24.0612 168.424 GPRESSURE: 697950 -158.078 217.666 435.411 -143.472 -148.281 49.1353 139.819 -65.0686 155.969 PRESSAVG: 697950 -16.5592 -39.6435 -71.068 -39.6435 -24.2567 53.3681 -71.068 53.3681 63.7561 GPRESSAVG: 697950 -22.0204 -28.7278 -69.7373 -58.8456 -19.7426 47.2282 -73.1877 56.0778 58.3571 ENERGY: 697950 2893.7297 12529.5552 6514.1556 257.1563 -120696.5224 1469.7019 0.0000 0.0000 31733.5961 -65298.6276 309.0170 -65075.0178 -65079.3971 311.0725 -85.4857 -50.1302 460685.2844 7.6467 5.5314 PRESSURE: 698000 -275.003 16.7622 35.2447 16.7622 96.0526 149.294 35.2447 149.294 289.767 GPRESSURE: 698000 -104.624 166.667 28.3954 -77.6759 7.52607 66.4911 -57.108 112.344 339.811 PRESSAVG: 698000 5.58484 -20.5511 -4.15929 -20.5511 -42.8099 36.8011 -4.15929 36.8011 6.70115 GPRESSAVG: 698000 7.9751 -40.876 -3.9619 -0.758711 -44.2694 31.0106 3.01993 31.8331 12.6461 TIMING: 698000 CPU: 5545.57, 0.0284103/step Wall: 5545.57, 0.0284103/step, 0.426154 hours remaining, 81708 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: 698000 2890.6658 12483.9188 6453.4766 263.3621 -120913.0874 1689.3297 0.0000 0.0000 31876.9059 -65255.4285 310.4125 -65034.1190 -65031.5012 311.0045 36.9391 80.9045 459941.1271 -10.1746 -7.8827 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 698000 WRITING COORDINATES TO DCD FILE AT STEP 698000 WRITING COORDINATES TO RESTART FILE AT STEP 698000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 698000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 698050 194.4 37.0965 -46.245 37.0965 466.672 -71.4616 -46.245 -71.4616 13.2683 GPRESSURE: 698050 390.611 -88.7602 23.1071 -6.73953 427.254 35.0952 -101.749 -53.4377 -117.175 PRESSAVG: 698050 5.85658 -101.655 -17.9972 -101.655 40.8383 -9.37471 -17.9972 -9.37471 87.0531 GPRESSAVG: 698050 15.1769 -95.9468 -17.4872 -111.33 41.6697 -2.62448 -18.0662 -12.7291 80.29 ENERGY: 698050 2806.7785 12369.1743 6476.9285 256.1635 -120668.8043 1483.8653 0.0000 0.0000 31839.8963 -65435.9978 310.0521 -65213.7655 -65212.4848 310.4163 224.7802 233.5632 460522.7443 44.5827 45.7122 PRESSURE: 698100 269.167 116.352 -267.657 116.352 -495.271 22.2202 -267.657 22.2202 -134.473 GPRESSURE: 698100 141.315 125.242 -311.158 105.739 -420.789 -89.2892 -126.729 -6.02523 32.802 PRESSAVG: 698100 -25.5597 -80.3267 -31.1826 -80.3267 -50.6508 -36.4719 -31.1826 -36.4719 -141.558 GPRESSAVG: 698100 -33.2726 -72.756 -38.3714 -73.4545 -51.2688 -33.0392 -21.4141 -31.7028 -138.995 ENERGY: 698100 2977.2679 12235.1176 6550.5590 250.6377 -120704.3959 1426.9284 0.0000 0.0000 31878.3788 -65385.5064 310.4269 -65165.3621 -65156.9347 309.0311 -120.1923 -82.2240 460001.2418 -72.5896 -74.5122 PRESSURE: 698150 -222.585 -0.756726 253.076 -0.756726 -415.142 -82.0224 253.076 -82.0224 130.988 GPRESSURE: 698150 -241.964 -101.019 163.717 -96.3196 -354.31 -99.4426 255.111 -146.4 204.992 PRESSAVG: 698150 -78.8486 -46.7856 -6.21485 -46.7856 16.279 -129.603 -6.21485 -129.603 -40.8009 GPRESSAVG: 698150 -81.7897 -44.534 -6.51653 -44.9399 22.8581 -130.798 -9.85413 -125.603 -43.4414 ENERGY: 698150 2885.2064 12428.3554 6493.6033 251.9452 -121133.7255 1492.5067 0.0000 0.0000 31990.1111 -65591.9974 311.5149 -65369.8650 -65370.0040 310.1128 -168.9132 -130.4275 459514.3855 -34.4568 -34.1243 PRESSURE: 698200 -538.417 76.5531 11.8945 76.5531 -178.164 45.2922 11.8945 45.2922 30.1957 GPRESSURE: 698200 -391.443 47.2094 123.808 -37.4285 -243.731 102.402 36.8163 148.62 -1.40071 PRESSAVG: 698200 -4.75299 85.7835 -6.91532 85.7835 -15.6185 -116.097 -6.91532 -116.097 114.054 GPRESSAVG: 698200 2.15661 80.8994 -2.51151 71.8312 -25.1095 -121.794 -15.1536 -109.76 117.53 ENERGY: 698200 2893.1260 12451.9837 6540.4412 286.2745 -120682.8330 1181.8686 0.0000 0.0000 31671.8186 -65657.3204 308.4154 -65437.1141 -65429.0785 309.2854 -228.7952 -212.1916 460578.1978 31.2275 31.5256 PRESSURE: 698250 343.699 -233.238 -116.664 -233.238 115.579 -31.3351 -116.664 -31.3351 -40.8307 GPRESSURE: 698250 326.642 -126.863 -20.2564 29.7026 194.498 37.9782 -239.78 99.9024 -32.2362 PRESSAVG: 698250 -38.6774 -92.35 -110.038 -92.35 -115.997 -54.0364 -110.038 -54.0364 -33.1023 GPRESSAVG: 698250 -37.6428 -89.2441 -105.352 -84.9017 -115.299 -40.9826 -111.766 -61.7041 -34.0591 ENERGY: 698250 2875.7229 12431.8035 6489.7758 275.3063 -121124.3877 1618.2157 0.0000 0.0000 31838.2472 -65595.3163 310.0361 -65369.4932 -65387.0373 309.6131 139.4824 162.9680 459169.0252 -62.5922 -62.3338 PRESSURE: 698300 626.76 -154.875 -155.142 -154.875 -121.892 357.182 -155.142 357.182 542.115 GPRESSURE: 698300 626.755 -147.736 -159.511 -166.71 -73.2389 242.835 -178.546 202.568 535.148 PRESSAVG: 698300 61.3072 -111.509 65.3529 -111.509 -1.36109 59.6299 65.3529 59.6299 33.4588 GPRESSAVG: 698300 57.9524 -110.516 59.5293 -122.019 1.28851 45.4513 72.3794 66.337 34.9886 ENERGY: 698300 2901.5362 12362.9823 6447.7128 262.1975 -120761.9229 1602.2819 0.0000 0.0000 31621.8430 -65563.3692 307.9288 -65339.4182 -65348.6371 309.1780 348.9945 362.8878 459723.5865 31.1350 31.4098 PRESSURE: 698350 -370.428 -372.483 -38.4528 -372.483 86.8795 114.568 -38.4528 114.568 140.585 GPRESSURE: 698350 -265.676 -276.168 108.375 -285.799 45.4716 168.406 2.24847 145.186 151.763 PRESSAVG: 698350 -69.2526 -63.6251 -140.79 -63.6251 -96.6141 47.2246 -140.79 47.2246 -69.5162 GPRESSAVG: 698350 -59.6259 -64.5059 -140.056 -64.5662 -107.901 53.5067 -148.146 48.5123 -64.7257 ENERGY: 698350 2769.1267 12448.3648 6502.7300 259.3251 -120872.5844 1359.9418 0.0000 0.0000 31876.2911 -65656.8049 310.4066 -65435.7732 -65430.6462 308.4292 -47.6546 -22.8140 460444.2152 -78.4610 -77.4177 LDB: TIME 5563.04 LOAD: AVG 2.56965 MAX 2.72446 PROXIES: TOTAL 426 MAXPE 7 MAXPATCH 8 None 0.656686 LDB: TIME 5563.04 LOAD: AVG 2.56965 MAX 2.61829 PROXIES: TOTAL 446 MAXPE 9 MAXPATCH 9 Refine 0.656686 PRESSURE: 698400 -232.872 -57.6471 73.3711 -57.6471 -603.077 72.8821 73.3711 72.8821 -278.934 GPRESSURE: 698400 -189.106 13.6785 -28.4439 -4.52316 -469.995 47.3722 55.7818 -33.4439 -340.713 PRESSAVG: 698400 16.7301 -115.602 -12.4207 -115.602 37.9261 50.8445 -12.4207 50.8445 -11.0569 GPRESSAVG: 698400 11.5424 -110.587 -12.1791 -117.854 52.432 43.0736 -10.7298 51.7264 -12.4146 ENERGY: 698400 2936.3149 12457.7560 6495.8631 245.1438 -121010.1000 1388.0828 0.0000 0.0000 31852.6453 -65634.2939 310.1763 -65412.4159 -65410.9852 309.7411 -371.6275 -333.2714 459222.1860 14.5331 17.1866 PRESSURE: 698450 18.8457 11.9233 138.858 11.9233 114.515 -86.6044 138.858 -86.6044 -348.915 GPRESSURE: 698450 -14.2299 -15.751 101.273 -100.742 114.611 -38.1624 180.997 -150.39 -242.786 PRESSAVG: 698450 -2.0505 -1.66325 -93.1317 -1.66325 23.5095 22.5692 -93.1317 22.5692 53.1777 GPRESSAVG: 698450 -3.6874 -9.10735 -100.852 -2.0337 24.0626 21.8328 -90.7878 22.4579 54.8729 ENERGY: 698450 2875.8064 12485.5172 6511.7311 267.1035 -120985.7138 1357.1486 0.0000 0.0000 31850.0292 -65638.3777 310.1508 -65416.6164 -65413.3434 309.2604 -71.8513 -47.4683 458881.0994 24.8789 25.0827 PRESSURE: 698500 -304.443 105.452 156.911 105.452 64.1531 110.512 156.911 110.512 -248.52 GPRESSURE: 698500 -240.714 34.591 177.993 135.543 36.4731 56.975 129.14 113.569 -167.381 PRESSAVG: 698500 68.2803 15.6553 -16.0953 15.6553 -17.7045 -16.219 -16.0953 -16.219 8.75233 GPRESSAVG: 698500 69.5199 24.3534 -4.24726 17.9783 -21.4709 -10.5567 -18.9598 -0.485027 13.8947 TIMING: 698500 CPU: 5559.72, 0.0282986/step Wall: 5559.72, 0.0282986/step, 0.420548 hours remaining, 81633 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: 698500 2887.0365 12362.7404 6556.0920 259.3778 -120929.0029 1483.4982 0.0000 0.0000 31817.9959 -65562.2620 309.8389 -65340.3936 -65337.2408 309.1351 -162.9369 -123.8739 459664.1813 19.7761 20.6479 PRESSURE: 698550 219.27 -38.4933 108.518 -38.4933 127.809 151.157 108.518 151.157 -26.0416 GPRESSURE: 698550 327.259 60.4212 27.1986 16.2818 148.944 125.949 -51.9322 39.1273 -40.976 PRESSAVG: 698550 -78.1936 -36.7158 -44.5765 -36.7158 -13.6052 42.2029 -44.5765 42.2029 33.5748 GPRESSAVG: 698550 -72.4587 -40.0013 -42.1618 -34.5761 -12.3503 52.0665 -52.3766 31.5106 23.1202 ENERGY: 698550 2868.7325 12593.6537 6552.3670 284.4505 -121182.5457 1653.5824 0.0000 0.0000 31734.4758 -65495.2839 309.0256 -65272.5683 -65276.3224 308.8882 107.0125 145.0754 459454.8062 -19.4080 -20.5629 PRESSURE: 698600 -170.326 -163.603 -337.045 -163.603 -156.601 17.2875 -337.045 17.2875 -31.1474 GPRESSURE: 698600 -210.521 -247.215 -300.7 -136.753 -94.1225 -69.5875 -263.903 80.7967 70.0628 PRESSAVG: 698600 -7.61802 -216.65 59.4352 -216.65 37.9551 -46.9952 59.4352 -46.9952 78.4187 GPRESSAVG: 698600 -14.0728 -223.004 57.4161 -209.099 51.0766 -45.4675 59.1196 -39.3139 82.9311 ENERGY: 698600 2893.0101 12516.7242 6588.4265 271.4653 -120742.9526 1308.1008 0.0000 0.0000 31796.0820 -65369.1436 309.6255 -65147.5121 -65146.9754 310.1634 -119.3580 -78.1937 460226.8575 36.2519 39.9783 PRESSURE: 698650 -246.995 -174.88 19.0116 -174.88 250.725 3.62051 19.0116 3.62051 -330.697 GPRESSURE: 698650 -212.146 -184.866 -17.2581 -194.512 273.914 -16.1285 63.7251 -40.9171 -258.118 PRESSAVG: 698650 -36.3055 -69.7642 -18.9207 -69.7642 17.0585 28.4053 -18.9207 28.4053 -43.3724 GPRESSAVG: 698650 -33.288 -74.2873 -8.06976 -79.0541 16.605 25.6693 -27.0252 28.0447 -42.8463 ENERGY: 698650 2870.2827 12466.1658 6550.0301 250.8149 -120715.4670 1302.7140 0.0000 0.0000 31686.2687 -65589.1908 308.5561 -65365.7551 -65370.1206 310.4452 -108.9887 -65.4495 461023.0180 -20.8732 -19.8431 PRESSURE: 698700 -95.5979 -103.109 -147.607 -103.109 -425.573 -52.7352 -147.607 -52.7352 -128.147 GPRESSURE: 698700 -119.942 -95.3353 -231.633 -150.187 -364.434 13.3455 -73.3025 -73.3568 -163.478 PRESSAVG: 698700 -56.7068 -6.4752 -64.8276 -6.4752 73.8611 -45.6876 -64.8276 -45.6876 71.6104 GPRESSAVG: 698700 -68.8789 10.8636 -78.4665 -13.6392 77.6995 -39.6514 -51.1289 -42.0452 70.8962 ENERGY: 698700 2857.7530 12470.9920 6504.8607 266.7338 -120948.6961 1568.7893 0.0000 0.0000 31700.3490 -65579.2182 308.6933 -65359.5803 -65350.7424 308.7912 -216.4395 -215.9514 460762.8215 29.5883 26.5723 PRESSURE: 698750 -420.988 210.172 -40.4795 210.172 252.414 -325.816 -40.4795 -325.816 164.962 GPRESSURE: 698750 -284.171 162.431 11.766 301.931 169.789 -404.382 3.41526 -243.071 149.699 PRESSAVG: 698750 -30.7223 -31.919 65.9048 -31.919 -42.8109 -52.5393 65.9048 -52.5393 -41.4357 GPRESSAVG: 698750 -26.0415 -39.4139 55.5633 -21.7602 -47.0716 -58.6033 71.8409 -47.6307 -47.5522 ENERGY: 698750 2939.8529 12458.5182 6519.8749 255.8985 -121155.6140 1676.3756 0.0000 0.0000 31820.5794 -65484.5143 309.8640 -65261.1112 -65266.1929 309.9467 -1.2042 11.7720 461289.6344 -38.3230 -40.2217 PRESSURE: 698800 165.077 327.09 118.478 327.09 336.562 131.406 118.478 131.406 -61.0438 GPRESSURE: 698800 218.443 410.982 162.734 255.885 317.378 -41.8756 8.56244 71.4243 6.03547 PRESSAVG: 698800 -14.5575 84.8546 25.2593 84.8546 75.6284 -80.7918 25.2593 -80.7918 6.56354 GPRESSAVG: 698800 -16.6725 85.2909 25.86 82.7528 67.8204 -74.7775 22.7835 -86.8517 11.4108 ENERGY: 698800 2850.1005 12542.1990 6554.7612 264.0989 -120995.0451 1528.5172 0.0000 0.0000 31694.9092 -65560.4590 308.6403 -65339.2834 -65334.3156 309.7215 146.8651 180.6185 459648.5438 22.5448 20.8529 PRESSURE: 698850 -24.5986 38.5207 202.719 38.5207 -51.8819 101.061 202.719 101.061 287.154 GPRESSURE: 698850 60.2215 -72.6863 107.668 -109.13 -1.35558 -5.11347 156.505 45.4977 229.422 PRESSAVG: 698850 4.72256 4.07803 -25.2327 4.07803 -53.0745 -39.9487 -25.2327 -39.9487 -87.4872 GPRESSAVG: 698850 -1.47893 3.30786 -17.0867 -2.73998 -47.9925 -45.6257 -27.3685 -36.5026 -90.9145 ENERGY: 698850 2811.4898 12590.4729 6561.5517 260.8619 -120870.4940 1287.6684 0.0000 0.0000 31836.0511 -65522.3981 310.0147 -65300.3371 -65302.3019 309.6362 70.2246 96.0958 459501.6995 -45.2797 -46.7953 PRESSURE: 698900 -170.816 87.5911 -80.6853 87.5911 -246.482 39.3774 -80.6853 39.3774 -94.3576 GPRESSURE: 698900 -163.479 164.484 -204.049 -71.1994 -191.758 15.7363 -141.22 75.7567 -22.4414 PRESSAVG: 698900 102.374 48.3748 102.975 48.3748 46.596 45.5473 102.975 45.5473 56.1151 GPRESSAVG: 698900 107.371 39.5405 101.133 48.3688 45.8444 46.616 102.349 48.664 51.1439 ENERGY: 698900 2904.3869 12435.8361 6559.6508 268.9846 -120898.2930 1351.7710 0.0000 0.0000 31814.1720 -65563.4917 309.8016 -65339.6601 -65348.6955 309.9024 -170.5520 -125.8928 458986.6406 68.3618 68.1199 PRESSURE: 698950 639.289 205.506 53.3453 205.506 -52.1403 85.219 53.3453 85.219 -183.601 GPRESSURE: 698950 618.14 148.988 76.0431 24.462 38.579 -4.98857 241.373 202.45 -178.706 PRESSAVG: 698950 -50.2336 12.7975 8.58203 12.7975 -33.9542 -72.3089 8.58203 -72.3089 10.9503 GPRESSAVG: 698950 -50.2339 12.1344 17.8629 20.0076 -32.9051 -75.0878 7.42276 -70.5615 16.2527 ENERGY: 698950 2834.5786 12380.5021 6552.6952 273.5780 -120624.3710 1340.7024 0.0000 0.0000 31709.1494 -65533.1652 308.7790 -65312.3924 -65314.9560 309.4842 134.5159 159.3379 459656.8264 -24.4125 -22.2954 WRITING COORDINATES TO DCD FILE AT STEP 699000 WRITING COORDINATES TO RESTART FILE AT STEP 699000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 699000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 699000 -65.3314 40.3582 284.476 40.3582 177.514 -203.597 284.476 -203.597 206.849 GPRESSURE: 699000 -16.0029 -75.6187 285.904 121.452 194.378 -139.873 271.47 -188.97 187.627 PRESSAVG: 699000 -36.9793 111.412 11.6428 111.412 74.7822 17.6719 11.6428 17.6719 -16.7681 GPRESSAVG: 699000 -42.4997 126.738 2.33481 102.054 67.6681 29.4206 23.1703 4.29502 -9.41412 TIMING: 699000 CPU: 5573.97, 0.0284961/step Wall: 5573.97, 0.0284961/step, 0.419526 hours remaining, 81666 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: 699000 2814.7704 12556.7137 6603.7362 253.4127 -120836.2858 1466.9654 0.0000 0.0000 31736.3829 -65404.3044 309.0441 -65183.3845 -65185.5121 309.7118 106.3441 122.0006 459142.1095 7.0116 5.2514 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 699000 PRESSURE: 699050 73.4019 50.4796 147.698 50.4796 445.761 -158.785 147.698 -158.785 -229.972 GPRESSURE: 699050 119.268 86.5071 107.101 133.111 519.365 -245.916 64.3713 -116.656 -244.444 PRESSAVG: 699050 -67.4175 47.9884 16.142 47.9884 -5.66698 -89.4216 16.142 -89.4216 -64.2367 GPRESSAVG: 699050 -63.7955 55.2389 8.27987 52.082 -10.9306 -97.7791 -3.0775 -75.0768 -56.5481 ENERGY: 699050 2776.3532 12510.9211 6599.3938 255.9027 -120948.5130 1385.6263 0.0000 0.0000 31904.6341 -65515.6818 310.6826 -65294.7819 -65294.2678 309.2513 96.3970 131.3964 459068.2012 -45.7737 -43.7581 PRESSURE: 699100 340.293 48.7981 -199.517 48.7981 -93.8239 -60.5638 -199.517 -60.5638 -344.652 GPRESSURE: 699100 497.171 -10.0855 -227.859 -82.1653 -153.952 -55.9565 20.0205 -89.8056 -267.881 PRESSAVG: 699100 27.3199 -87.0136 -78.0266 -87.0136 -10.0232 -95.5508 -78.0266 -95.5508 159.253 GPRESSAVG: 699100 24.9584 -97.6026 -67.9553 -83.3226 -8.81617 -93.8054 -77.6423 -100.828 151.498 ENERGY: 699100 2843.0402 12451.8086 6554.4986 267.4384 -120797.9447 1410.6193 0.0000 0.0000 31792.2012 -65478.3383 309.5877 -65258.8651 -65255.6223 310.6848 -32.7274 25.1126 459018.5462 58.8498 55.8803 PRESSURE: 699150 -451.585 -244.635 70.8705 -244.635 -295.785 6.80581 70.8705 6.80581 42.019 GPRESSURE: 699150 -378.952 -209.15 103.788 -176.919 -191.396 6.28518 -16.3562 -49.8312 -52.955 PRESSAVG: 699150 25.5568 -93.0829 -176.189 -93.0829 -67.9351 -85.9795 -176.189 -85.9795 -39.3424 GPRESSAVG: 699150 15.7369 -91.0952 -171.09 -91.7912 -60.7911 -87.8466 -170.127 -87.1564 -41.5162 ENERGY: 699150 2857.3749 12493.4405 6530.8544 270.4185 -120794.9193 1179.8700 0.0000 0.0000 31855.7804 -65607.1806 310.2068 -65391.5094 -65372.5807 310.2173 -235.1172 -207.7675 459437.0084 -27.2402 -28.8568 PRESSURE: 699200 -48.1976 0.209818 -161.139 0.209818 196.683 450.754 -161.139 450.754 88.7743 GPRESSURE: 699200 -108.438 -85.4037 -157.81 -16.4446 219.334 319.864 -58.1584 439.747 207.557 PRESSAVG: 699200 -38.5549 14.7223 -13.8306 14.7223 -53.2689 145.585 -13.8306 145.585 105.59 GPRESSAVG: 699200 -32.292 15.5452 -19.6565 11.6732 -58.5172 149.375 -11.2918 145.009 108.118 ENERGY: 699200 2853.8715 12414.1217 6554.1471 264.2329 -121273.8025 1609.7692 0.0000 0.0000 31843.1715 -65734.4885 310.0840 -65514.6028 -65513.8181 309.4082 79.0867 106.1513 458610.4873 4.5888 5.7696 PRESSURE: 699250 -114.485 23.7005 193.662 23.7005 -23.4553 214.512 193.662 214.512 335.156 GPRESSURE: 699250 19.5682 171.376 -11.5355 27.2142 -106.316 145.245 197.77 132.643 308.293 PRESSAVG: 699250 21.5634 4.32676 113.079 4.32676 -76.0252 83.4244 113.079 83.4244 13.2901 GPRESSAVG: 699250 23.1426 13.0488 107.169 1.16565 -79.5518 79.6122 121.315 85.2842 8.79494 ENERGY: 699250 2821.8616 12560.5513 6586.7813 265.5199 -121138.1599 1526.1597 0.0000 0.0000 31592.0938 -65785.1924 307.6391 -65561.5704 -65576.7888 308.6687 65.7389 73.8482 459441.6978 -13.7239 -15.8714 PRESSURE: 699300 -449.61 -27.9711 115.128 -27.9711 -344.558 108.602 115.128 108.602 -280.266 GPRESSURE: 699300 -333.035 -170.042 171.756 83.1993 -278.324 97.6104 210.398 31.0095 -372.101 PRESSAVG: 699300 70.0146 4.62925 90.3166 4.62925 -28.3901 86.0599 90.3166 86.0599 89.2521 GPRESSAVG: 699300 67.3499 -11.4217 97.2055 17.9356 -35.9819 80.6887 97.1328 90.3911 93.6412 ENERGY: 699300 2860.1831 12469.0243 6534.7072 264.8961 -121052.3380 1411.3518 0.0000 0.0000 31716.0633 -65796.1122 308.8463 -65574.8062 -65580.7360 309.1202 -358.1447 -327.8200 459801.2187 43.6255 41.6698 PRESSURE: 699350 342.823 -110.076 -119.079 -110.076 -249.566 -62.0781 -119.079 -62.0781 -41.6908 GPRESSURE: 699350 306.004 31.2304 -102.971 -158.297 -153.981 -8.67573 -225.882 -121.741 -25.174 PRESSAVG: 699350 -39.7571 -55.74 44.9927 -55.74 -34.5793 85.3094 44.9927 85.3094 -77.1416 GPRESSAVG: 699350 -37.6565 -52.3856 44.8735 -53.4484 -28.3707 99.0817 33.0764 85.5557 -70.2437 ENERGY: 699350 2842.0714 12407.3654 6547.0615 262.7941 -121003.9774 1294.7455 0.0000 0.0000 31718.3398 -65931.5996 308.8684 -65712.6896 -65707.0089 309.2464 17.1886 42.2829 458557.1845 -50.4927 -45.4236 PRESSURE: 699400 17.5425 16.7325 -88.6675 16.7325 148.678 -115.185 -88.6675 -115.185 -409.554 GPRESSURE: 699400 167.089 110.359 -2.59696 -44.1933 160.342 -101.48 -109.965 0.5534 -464.397 PRESSAVG: 699400 -6.52593 -166.509 1.08067 -166.509 -39.0245 119.491 1.08067 119.491 -8.86321 GPRESSAVG: 699400 -5.02671 -164.778 5.28922 -170.295 -39.9974 114.494 5.8951 118.291 -14.8712 ENERGY: 699400 2861.0327 12414.8804 6520.3224 261.3268 -120961.1618 1381.7251 0.0000 0.0000 31527.5678 -65994.3065 307.0107 -65774.5376 -65773.0657 307.8876 -81.1112 -45.6556 458950.0174 -18.1379 -19.9651 PRESSURE: 699450 -253.921 67.6321 -174.989 67.6321 -401.95 -214.751 -174.989 -214.751 -250.073 GPRESSURE: 699450 -301.595 -29.6862 -273.49 104.837 -249.071 -212.843 -76.6501 -135.551 -260.88 PRESSAVG: 699450 -94.617 55.9768 -52.9352 55.9768 -33.8384 69.0813 -52.9352 69.0813 20.4262 GPRESSAVG: 699450 -99.313 58.0942 -60.8167 46.1911 -31.2918 59.2076 -58.9714 67.5811 16.8727 ENERGY: 699450 2849.9311 12322.0390 6536.1599 259.4092 -121004.8583 1322.0128 0.0000 0.0000 31802.0715 -65913.2348 309.6838 -65692.1701 -65696.5302 308.7184 -301.9812 -270.5157 459645.9320 -36.0097 -37.9107 PRESSURE: 699500 -162.657 31.6173 -262.619 31.6173 -135.137 204.438 -262.619 204.438 110.581 GPRESSURE: 699500 -42.3366 -2.85324 -319.344 147.987 -190.963 189.068 -278.343 1.06063 155.025 PRESSAVG: 699500 -61.6628 34.243 -117.094 34.243 -54.9632 -50.2823 -117.094 -50.2823 -115.544 GPRESSAVG: 699500 -59.5572 28.1221 -113.576 34.3711 -58.1262 -55.1337 -116.436 -44.9896 -108.492 TIMING: 699500 CPU: 5588.01, 0.0280731/step Wall: 5588.01, 0.0280731/step, 0.4094 hours remaining, 81624 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: 699500 2809.2742 12425.8650 6516.9367 261.4032 -121000.7359 1392.1998 0.0000 0.0000 31644.6513 -65950.4058 308.1509 -65733.0198 -65722.0410 308.4077 -62.4042 -26.0916 459439.4845 -77.3900 -75.3917 PRESSURE: 699550 -370.814 -203.201 -133.04 -203.201 214.071 -110.232 -133.04 -110.232 104.728 GPRESSURE: 699550 -312.667 -182.229 35.1401 -226.158 217.002 -130.339 -246.128 -10.8411 97.9086 PRESSAVG: 699550 -78.9799 17.9776 -126.253 17.9776 -88.8489 -19.714 -126.253 -19.714 -56.8441 GPRESSAVG: 699550 -63.0252 11.327 -121.998 18.2004 -98.7204 -7.52767 -121.413 -41.6909 -62.3413 ENERGY: 699550 2890.4839 12319.7417 6535.1805 275.4327 -120815.4343 1410.8396 0.0000 0.0000 31383.0185 -66000.7374 305.6031 -65779.4853 -65785.5501 307.3085 -17.3384 0.7481 460765.4870 -74.8910 -74.6956 PRESSURE: 699600 225.619 45.1471 -162.753 45.1471 -53.3518 28.0819 -162.753 28.0819 -342.576 GPRESSURE: 699600 215.744 36.0032 -184.099 57.8815 -32.6818 42.1102 -160.391 48.2742 -223.504 PRESSAVG: 699600 -54.7839 -19.5626 -33.5307 -19.5626 -17.7228 -52.9315 -33.5307 -52.9315 -3.38367 GPRESSAVG: 699600 -62.3187 -14.1466 -31.0418 -21.6131 -13.4857 -49.8364 -36.5416 -43.0129 -4.29501 ENERGY: 699600 2842.0418 12407.5002 6557.4184 259.3502 -121072.4722 1583.4519 0.0000 0.0000 31621.5375 -65801.1721 307.9258 -65582.3710 -65578.3070 307.9726 -56.7696 -13.4805 459429.7563 -25.2968 -26.6998 PRESSURE: 699650 -1.20544 119.816 310.645 119.816 -349.02 97.0299 310.645 97.0299 -252.71 GPRESSURE: 699650 -115.964 122.107 292.525 68.1712 -228.328 -3.30459 401.124 125.56 -237.511 PRESSAVG: 699650 44.0584 8.47841 -110.588 8.47841 36.3855 -73.4953 -110.588 -73.4953 57.8171 GPRESSAVG: 699650 41.3612 0.802892 -126.694 3.73586 34.5188 -86.4869 -114.458 -73.9805 53.3352 ENERGY: 699650 2874.9073 12508.3070 6405.9656 249.9919 -121163.4184 1368.0292 0.0000 0.0000 31848.4734 -65907.7440 310.1357 -65686.2349 -65689.5800 308.4334 -200.9785 -193.9342 459502.1900 46.0870 43.0717 PRESSURE: 699700 135.474 267.053 -20.461 267.053 -20.4412 45.4417 -20.461 45.4417 -69.8357 GPRESSURE: 699700 278.575 276.484 74.2306 176.106 -64.4738 55.1768 144.7 -60.4583 -98.6602 PRESSAVG: 699700 -61.0018 -42.6289 84.2139 -42.6289 -82.443 120.737 84.2139 120.737 -1.47755 GPRESSAVG: 699700 -59.141 -33.7108 94.4292 -54.4558 -83.9748 129.676 90.1328 102.115 -2.0709 ENERGY: 699700 2904.1218 12485.9254 6534.1035 238.2129 -121026.4475 1459.1190 0.0000 0.0000 31607.0976 -65797.8673 307.7852 -65574.5487 -65583.5593 308.9798 15.0658 38.4804 460355.6972 -48.3074 -48.3956 PRESSURE: 699750 -422.474 47.2907 76.2504 47.2907 -38.5349 -131.102 76.2504 -131.102 -562.859 GPRESSURE: 699750 -369.969 -13.4294 69.249 139.616 -103.739 -186.886 126.863 -16.9102 -469.013 PRESSAVG: 699750 -48.8986 24.0146 10.7958 24.0146 -0.252824 -60.1334 10.7958 -60.1334 -42.3139 GPRESSAVG: 699750 -46.807 24.3508 12.8415 31.4429 -3.53421 -64.0226 7.14412 -51.6859 -42.9735 ENERGY: 699750 2883.9463 12534.0046 6477.3677 245.0839 -120870.3659 1394.9930 0.0000 0.0000 31594.2246 -65740.7458 307.6598 -65519.5497 -65519.9871 309.2253 -341.2891 -314.2401 460649.0073 -30.4885 -31.1049 PRESSURE: 699800 36.3282 26.014 198.337 26.014 -202.209 -78.1175 198.337 -78.1175 17.4296 GPRESSURE: 699800 58.749 14.8001 73.5456 168.381 -26.1391 -71.2784 90.4366 27.6706 -63.7616 PRESSAVG: 699800 -28.033 25.6923 82.4678 25.6923 -1.10465 56.9753 82.4678 56.9753 -18.0996 GPRESSAVG: 699800 -39.3075 24.8373 81.4345 18.0535 -2.35599 51.5731 77.522 64.808 -4.07756 ENERGY: 699800 2880.3733 12285.8948 6499.9853 257.0843 -120709.8095 1345.8106 0.0000 0.0000 31648.3061 -65792.3551 308.1865 -65571.2541 -65568.8309 308.0189 -49.4836 -10.3839 460743.6627 -15.7457 -15.2470 PRESSURE: 699850 -125.78 -38.351 365.14 -38.351 265.803 -0.602782 365.14 -0.602782 33.3865 GPRESSURE: 699850 -0.986684 22.424 513.075 -88.0276 296.113 -66.5866 347.079 31.9376 -32.5843 PRESSAVG: 699850 68.1954 48.8405 58.1068 48.8405 14.5695 10.6879 58.1068 10.6879 30.6859 GPRESSAVG: 699850 72.2534 52.1039 67.5977 47.4753 17.2113 7.57085 55.6866 2.95333 25.3914 ENERGY: 699850 2806.8422 12483.9657 6546.4602 255.9489 -121304.4338 1659.9940 0.0000 0.0000 31823.9873 -65727.2356 309.8972 -65509.6364 -65496.7415 309.0974 57.8028 87.5140 458748.9995 37.8169 38.2854 PRESSURE: 699900 76.6629 -153.69 144.361 -153.69 -201.4 21.8441 144.361 21.8441 134.181 GPRESSURE: 699900 51.2025 -120.312 73.8024 -190.533 -124.235 -16.1535 250.27 -121.908 146.036 PRESSAVG: 699900 19.9533 -86.5465 30.0886 -86.5465 -53.5055 -6.83715 30.0886 -6.83715 -17.2078 GPRESSAVG: 699900 20.2852 -87.755 30.3448 -88.6208 -50.9586 7.77228 33.0365 -15.6668 -19.9479 ENERGY: 699900 2889.5274 12415.8268 6511.2105 259.3468 -121009.7480 1278.7440 0.0000 0.0000 31882.0308 -65773.0617 310.4624 -65551.7484 -65554.2946 309.1006 3.1479 24.3346 459932.8858 -16.9200 -16.8738 PRESSURE: 699950 -309.666 321.471 -314.56 321.471 -446.243 -10.821 -314.56 -10.821 -157.404 GPRESSURE: 699950 -338.605 195.16 -108.207 287.198 -415.496 -70.813 -118.587 -173.905 -132.319 PRESSAVG: 699950 53.1624 -149.727 -34.1401 -149.727 -104.898 92.3841 -34.1401 92.3841 15.0555 GPRESSAVG: 699950 49.6188 -147.27 -29.2621 -150.483 -106.489 87.204 -36.7648 89.1191 15.3285 ENERGY: 699950 2924.3849 12557.9864 6530.4184 255.5738 -120897.2535 1291.4448 0.0000 0.0000 31788.0292 -65549.4160 309.5471 -65323.9763 -65343.6127 310.4960 -304.4376 -295.4733 460320.1905 -12.2266 -13.8471 WRITING COORDINATES TO DCD FILE AT STEP 700000 WRITING COORDINATES TO RESTART FILE AT STEP 700000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 700000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 700000 98.5455 283.683 -46.8665 283.683 -76.9914 -38.0116 -46.8665 -38.0116 -104.201 GPRESSURE: 700000 180 314.802 -107.901 211.99 -92.0981 -34.3864 -166.387 -26.5255 -108.891 PRESSAVG: 700000 -30.1085 55.8976 -132.398 55.8976 16.489 -78.3596 -132.398 -78.3596 2.05242 GPRESSAVG: 700000 -26.1665 57.2592 -142.668 59.3206 11.4843 -79.1072 -130.564 -68.3796 -3.47049 TIMING: 700000 CPU: 5602.16, 0.0283015/step Wall: 5602.16, 0.0283015/step, 0.408799 hours remaining, 81656 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: 700000 2959.2054 12490.8677 6515.9180 267.5157 -120835.5011 1302.3550 0.0000 0.0000 31712.1101 -65587.5292 308.8078 -65365.1129 -65367.0524 310.0193 -27.5491 -6.9964 460762.3818 -3.8557 -6.0509 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 700000 PRESSURE: 700050 96.5661 47.9904 29.7461 47.9904 266.882 -107.465 29.7461 -107.465 -217.434 GPRESSURE: 700050 136.948 139.481 28.9939 195.327 302.389 -168.454 -62.8814 -86.3923 -174.121 PRESSAVG: 700050 -41.2265 64.7831 14.7273 64.7831 66.5013 157.008 14.7273 157.008 -49.2661 GPRESSAVG: 700050 -33.4394 65.8781 18.4727 62.6879 58.8631 167.273 4.75855 148.954 -44.1908 ENERGY: 700050 2900.7626 12522.7074 6466.9978 272.5668 -120996.6411 1508.3410 0.0000 0.0000 31848.9436 -65476.3219 310.1402 -65254.6035 -65252.7423 310.2776 48.6713 88.4053 460499.9048 -7.9971 -6.2557 PRESSURE: 700100 -155.454 169.854 -114.828 169.854 -214.869 136.591 -114.828 136.591 -24.292 GPRESSURE: 700100 -221.315 176.432 -30.0736 208.781 -124.207 166.074 -20.4328 66.9601 44.6755 PRESSAVG: 700100 10.5361 -17.9083 155.701 -17.9083 22.7921 -119.557 155.701 -119.557 5.78851 GPRESSAVG: 700100 6.62746 -23.5782 158.985 -17.6163 28.2864 -125.386 166.785 -112.745 -0.538439 ENERGY: 700100 2887.5754 12452.7570 6517.6672 268.5494 -121276.9964 1608.4513 0.0000 0.0000 31978.0215 -65563.9747 311.3972 -65340.6976 -65343.2335 310.5342 -131.5383 -100.2822 459939.8673 13.0389 11.4585 PRESSURE: 700150 -53.3543 71.9087 353.058 71.9087 175.618 71.96 353.058 71.96 -195.097 GPRESSURE: 700150 8.03773 -60.653 325.693 153.601 139.34 105.082 238.991 7.29612 -208.82 PRESSAVG: 700150 12.2778 -35.8506 78.7533 -35.8506 -33.5195 49.8793 78.7533 49.8793 79.5259 GPRESSAVG: 700150 7.87447 -19.2062 75.7824 -40.563 -28.2459 47.0964 76.791 49.0744 78.8703 ENERGY: 700150 2907.7822 12504.6242 6469.0480 247.8675 -121103.9557 1456.0097 0.0000 0.0000 31797.0196 -65721.6045 309.6346 -65501.6013 -65493.9173 309.6913 -24.2777 -20.4806 459067.3728 19.4281 19.4996 PRESSURE: 700200 323.283 -27.942 279.684 -27.942 286.037 -33.9758 279.684 -33.9758 333.659 GPRESSURE: 700200 393.479 -125.363 412.442 -34.9576 282.917 -45.2572 270.161 -86.264 348.307 PRESSAVG: 700200 60.445 -57.7745 169.268 -57.7745 70.4721 23.7921 169.268 23.7921 -57.1306 GPRESSAVG: 700200 58.8238 -55.2838 169.696 -57.1323 63.0422 29.5026 174.119 21.3069 -47.5724 ENERGY: 700200 2783.9617 12527.3702 6525.8318 253.1472 -121101.8686 1632.3624 0.0000 0.0000 31745.1820 -65634.0134 309.1298 -65415.0444 -65404.2621 309.7985 314.3266 341.5678 459804.5686 24.5955 24.7646 PRESSURE: 700250 306.265 50.062 132.972 50.062 266.853 -70.3473 132.972 -70.3473 41.0398 GPRESSURE: 700250 349.864 23.0833 231.653 -3.46058 252.657 -78.2535 174.537 -134.546 67.0352 PRESSAVG: 700250 14.0523 -2.10288 9.88094 -2.10288 -65.1924 -17.3768 9.88094 -17.3768 12.0099 GPRESSAVG: 700250 17.3522 -12.9777 3.66848 -5.60313 -56.0321 -18.3845 10.1412 -12.0471 3.21885 ENERGY: 700250 2818.3512 12526.6580 6573.6356 249.3819 -121283.1593 1708.4119 0.0000 0.0000 31779.0832 -65627.6375 309.4600 -65406.2320 -65406.1881 309.5073 204.7192 223.1853 459736.5807 -13.0434 -11.8204 PRESSURE: 700300 50.773 -188.829 173.745 -188.829 280.347 359.968 173.745 359.968 365.849 GPRESSURE: 700300 37.0042 -185.89 175.234 -88.9843 216.676 373.458 67.0926 390.54 432.325 PRESSAVG: 700300 -11.8108 8.63758 185.904 8.63758 33.4004 55.575 185.904 55.575 -51.0335 GPRESSAVG: 700300 -13.6825 10.9949 186.144 25.2829 29.96 54.4103 188.303 55.388 -44.5107 ENERGY: 700300 2805.4224 12473.1286 6533.9806 290.9156 -121308.3473 1701.5032 0.0000 0.0000 31811.9759 -65691.4211 309.7803 -65472.0116 -65465.6317 309.7076 232.3231 228.6682 459328.7157 -9.8146 -9.4111 PRESSURE: 700350 -243.628 -125.336 -110.254 -125.336 -391.376 88.9278 -110.254 88.9278 -327.795 GPRESSURE: 700350 -272.326 -53.4535 -146.247 -203.467 -385.243 82.9499 -127.679 139.561 -258.005 PRESSAVG: 700350 -27.5986 -76.9154 -112.616 -76.9154 -85.9321 31.3898 -112.616 31.3898 2.56289 GPRESSAVG: 700350 -19.0885 -72.4406 -100.671 -85.0265 -83.947 34.022 -114.346 25.1615 -5.55212 ENERGY: 700350 2867.2256 12502.6061 6517.5961 264.3152 -120861.3329 1363.5267 0.0000 0.0000 31858.4058 -65487.6574 310.2324 -65265.3585 -65267.4176 309.9544 -320.9330 -305.1916 460667.0539 -36.9893 -36.1959 PRESSURE: 700400 -267.823 -192.13 -124.433 -192.13 -617.438 28.8037 -124.433 28.8037 86.9647 GPRESSURE: 700400 -350.426 -261.568 -245.568 -136.469 -530.095 90.9953 -139.828 160.585 147.02 PRESSAVG: 700400 -44.7328 -101.834 -13.5711 -101.834 14.2675 41.6284 -13.5711 41.6284 -105.584 GPRESSAVG: 700400 -46.3781 -108.362 -29.2689 -100.793 12.5634 41.6778 -14.0103 43.8901 -102.979 ENERGY: 700400 2922.3070 12401.6137 6584.8992 270.8065 -120879.3390 1420.2232 0.0000 0.0000 31735.0370 -65544.4523 309.0310 -65319.9873 -65331.7873 309.6971 -266.0985 -244.5002 460952.7878 -45.3498 -45.5978 PRESSURE: 700450 422.606 -402.46 -193.327 -402.46 -681.299 -221.694 -193.327 -221.694 -24.3613 GPRESSURE: 700450 495.247 -496.246 -153.638 -231.252 -611.634 -254.164 30.2172 -123.709 -89.2165 PRESSAVG: 700450 -28.7456 -62.1069 13.1965 -62.1069 2.63907 -41.719 13.1965 -41.719 -12.3156 GPRESSAVG: 700450 -27.4866 -53.8159 15.1551 -65.5333 1.96603 -39.6026 21.4683 -36.8484 -11.8544 ENERGY: 700450 2930.1783 12266.1203 6503.2048 267.7543 -120865.6526 1499.5994 0.0000 0.0000 31977.0636 -65421.7320 311.3879 -65199.6373 -65201.2551 309.4713 -94.3514 -68.5344 460572.9881 -12.8074 -12.4583 PRESSURE: 700500 -78.2732 -145.906 -7.88284 -145.906 62.2512 -115.049 -7.88284 -115.049 322.564 GPRESSURE: 700500 -52.8226 -371.068 -15.9774 -155.909 129.238 -158.79 -103.971 -114.881 286.78 PRESSAVG: 700500 94.9059 -36.1547 152.104 -36.1547 -44.0443 -68.84 152.104 -68.84 -31.7081 GPRESSAVG: 700500 103.08 -51.9164 150.645 -35.8908 -40.4176 -71.5251 151.663 -63.7298 -37.8236 TIMING: 700500 CPU: 5616.34, 0.0283692/step Wall: 5616.34, 0.0283692/step, 0.405837 hours remaining, 81630 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: 700500 2851.1374 12448.2383 6508.2384 252.9573 -120831.2697 1470.6361 0.0000 0.0000 31929.4788 -65370.5833 310.9245 -65145.6954 -65154.6607 310.3798 102.1806 121.0652 460735.2832 6.3845 8.2796 PRESSURE: 700550 -413.621 -114.727 61.997 -114.727 149.8 -158.255 61.997 -158.255 -583.084 GPRESSURE: 700550 -386.238 36.3304 58.1577 -81.5797 193.313 -211.1 16.9238 -201.022 -554.499 PRESSAVG: 700550 -23.3141 -18.9527 -29.0682 -18.9527 0.705385 -148.472 -29.0682 -148.472 15.857 GPRESSAVG: 700550 -23.9327 -4.34971 -24.9404 -15.5682 -0.868481 -150.951 -39.0502 -146.249 19.5083 ENERGY: 700550 2838.8962 12544.7481 6497.4997 262.7328 -120604.2567 1331.3763 0.0000 0.0000 31727.5793 -65401.4243 308.9584 -65177.0960 -65184.7282 310.7063 -282.3019 -249.1417 461242.0295 -2.2506 -1.7643 PRESSURE: 700600 300.634 -219.678 -7.78981 -219.678 349.124 86.7568 -7.78981 86.7568 107.243 GPRESSURE: 700600 288.75 -260.618 -109.464 -389.131 516.901 153.006 0.700786 -20.6991 49.6329 PRESSAVG: 700600 -27.5153 -112.887 -52.3792 -112.887 39.3953 22.2477 -52.3792 22.2477 34.6471 GPRESSAVG: 700600 -25.2865 -115.256 -54.0201 -116.815 42.38 24.5456 -55.9006 14.3203 32.8128 ENERGY: 700600 2852.2575 12356.5537 6532.6270 257.2264 -120920.6148 1693.4676 0.0000 0.0000 31620.6428 -65607.8398 307.9171 -65383.2523 -65391.3197 308.8042 252.3339 285.0947 460771.1129 15.5090 16.6354 PRESSURE: 700650 75.4278 -78.5775 42.5647 -78.5775 -96.8557 125.811 42.5647 125.811 90.4399 GPRESSURE: 700650 73.8055 -73.3869 -1.62634 -122.477 9.83629 131.487 149.525 -19.6943 89.3284 PRESSAVG: 700650 60.4925 -44.4928 5.06421 -44.4928 -39.7921 52.2506 5.06421 52.2506 88.2367 GPRESSAVG: 700650 48.1932 -57.2401 7.8908 -49.4974 -32.5059 51.0707 -5.56748 55.198 87.9862 ENERGY: 700650 2860.3768 12369.2484 6469.5662 265.2184 -120931.2762 1607.6237 0.0000 0.0000 31794.8687 -65564.3742 309.6137 -65345.6784 -65335.1292 309.5250 23.0040 57.6567 459860.1186 36.3124 34.5578 PRESSURE: 700700 75.196 -41.0535 -162.561 -41.0535 115.945 -102.033 -162.561 -102.033 69.7299 GPRESSURE: 700700 -9.84229 173.583 -264.787 -22.3573 162.818 -92.9536 -206.547 8.09424 117.704 PRESSAVG: 700700 76.1384 -108.617 30.8154 -108.617 -60.9073 -6.50242 30.8154 -6.50242 -12.8825 GPRESSAVG: 700700 75.2283 -108.399 34.3762 -94.9205 -70.552 -13.9651 28.7666 1.17323 -6.54654 ENERGY: 700700 2825.6675 12511.4445 6529.4074 261.1541 -120766.3337 1472.1556 0.0000 0.0000 31754.6005 -65411.9040 309.2215 -65190.3767 -65193.0733 309.9333 86.9570 90.2265 460134.8778 0.7829 -0.6234 PRESSURE: 700750 26.5486 59.5007 -86.542 59.5007 23.2643 -54.7006 -86.542 -54.7006 -28.6236 GPRESSURE: 700750 8.16603 -124.322 -142.935 92.4056 73.5595 30.5051 -68.876 -198.166 -15.0445 PRESSAVG: 700750 59.0675 10.629 -10.5391 10.629 -25.3801 -129.181 -10.5391 -129.181 48.4314 GPRESSAVG: 700750 53.1993 11.4421 -14.9328 12.3354 -17.6859 -125.085 -3.43733 -123.875 40.0069 ENERGY: 700750 2924.0574 12418.2101 6543.2653 246.3431 -120770.1627 1579.1234 0.0000 0.0000 31681.7531 -65377.4103 308.5122 -65150.9101 -65167.1464 310.0516 7.0631 22.2270 459446.2205 27.3729 25.1734 PRESSURE: 700800 327.397 117.094 -183.724 117.094 335.706 89.0542 -183.724 89.0542 257.057 GPRESSURE: 700800 466.5 80.1033 -208.208 99.6566 192.644 136.868 -92.1974 12.6387 289.203 PRESSAVG: 700800 61.5421 -98.2556 -80.9043 -98.2556 103.479 -3.81224 -80.9043 -3.81224 -72.9259 GPRESSAVG: 700800 69.0668 -91.4685 -82.4852 -96.6559 98.4121 0.933775 -88.8524 -22.1294 -67.4351 ENERGY: 700800 2964.8582 12601.5921 6527.8220 254.6229 -120715.3990 1371.6404 0.0000 0.0000 31700.6569 -65294.2065 308.6963 -65070.8427 -65073.6035 310.5595 306.7199 316.1156 458645.4868 30.6984 33.3479 PRESSURE: 700850 127.276 -195.968 193.071 -195.968 45.0636 -80.9247 193.071 -80.9247 -166.192 GPRESSURE: 700850 91.0938 -345.794 129.804 -216.371 115.195 -115.521 48.7079 -240.83 -130.354 PRESSAVG: 700850 -16.8316 33.82 118.925 33.82 43.2237 31.9184 118.925 31.9184 3.29522 GPRESSAVG: 700850 -12.3642 14.5729 118.568 28.0362 37.7883 22.9298 115.388 33.0979 2.94314 ENERGY: 700850 2858.7133 12411.9983 6523.2425 258.7904 -120711.7351 1319.6721 0.0000 0.0000 32023.2941 -65316.0244 311.8380 -65096.7742 -65087.1562 310.5703 2.0494 25.3114 458949.6584 9.8958 9.4557 PRESSURE: 700900 -166.586 -284.475 -310.938 -284.475 288.072 -348.448 -310.938 -348.448 -249.134 GPRESSURE: 700900 -107.85 -261.065 -264.107 -197.622 234.356 -367.528 -259.644 -208.474 -178.936 PRESSAVG: 700900 17.6465 -84.3653 80.6079 -84.3653 -10.8899 45.6428 80.6079 45.6428 -60.7661 GPRESSAVG: 700900 15.4849 -85.2954 89.0098 -82.9803 -11.5138 49.7713 74.8027 48.8824 -61.4904 ENERGY: 700900 2878.3878 12545.5775 6532.9364 263.5520 -120806.1476 1347.4215 0.0000 0.0000 31958.1607 -65280.1117 311.2038 -65058.9574 -65058.9630 310.7489 -42.5496 -17.4763 459088.7582 -18.0032 -19.1731 PRESSURE: 700950 -10.0327 -113.11 -303.511 -113.11 -300.85 172.925 -303.511 172.925 -515.256 GPRESSURE: 700950 -82.8169 -168.272 -284.997 -63.3244 -390.126 152.779 -400.551 -3.34439 -299.494 PRESSAVG: 700950 -22.6056 -83.5471 71.4355 -83.5471 -41.9688 -62.3549 71.4355 -62.3549 -85.5615 GPRESSAVG: 700950 -24.611 -75.6203 72.2451 -84.2532 -43.2188 -45.2874 76.5447 -66.1329 -78.8184 ENERGY: 700950 2921.4071 12338.1655 6522.1131 272.0419 -120480.4268 1159.0572 0.0000 0.0000 31928.2757 -65339.3664 310.9128 -65116.6992 -65121.2313 311.2590 -275.3794 -257.4788 459839.4822 -50.0453 -48.8827 WRITING COORDINATES TO DCD FILE AT STEP 701000 WRITING COORDINATES TO RESTART FILE AT STEP 701000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 701000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 701000 -290.256 -307.454 19.2903 -307.454 -469.513 -72.6244 19.2903 -72.6244 -758.624 GPRESSURE: 701000 -408.995 -301.782 -28.9479 -310.876 -308.409 -186.214 66.3349 -145.428 -726.444 PRESSAVG: 701000 66.8109 -19.5367 47.0547 -19.5367 75.0322 -70.7876 47.0547 -70.7876 -85.7368 GPRESSAVG: 701000 59.7052 -17.9041 48.7503 -28.711 81.9878 -76.4915 46.0336 -75.1697 -83.2699 TIMING: 701000 CPU: 5630.46, 0.0282385/step Wall: 5630.46, 0.0282385/step, 0.400046 hours remaining, 81751 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: 701000 2905.9724 12363.9893 6531.4882 270.9711 -120762.6171 1350.2057 0.0000 0.0000 32048.4108 -65291.5796 312.0826 -65069.2688 -65076.8306 311.1363 -506.1309 -481.2826 460293.1533 18.7021 19.4744 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 701000 PRESSURE: 701050 -122.04 20.2728 307.053 20.2728 86.3223 89.8194 307.053 89.8194 -360.926 GPRESSURE: 701050 -118.818 44.5139 380.641 190.308 125.108 110.307 233.736 121.304 -348.74 PRESSAVG: 701050 -72.5798 -50.4985 58.7341 -50.4985 31.8836 28.4944 58.7341 28.4944 -77.7493 GPRESSAVG: 701050 -72.1781 -54.9713 48.8451 -31.2646 33.4168 25.9149 62.7099 31.0547 -82.4642 ENERGY: 701050 2954.5456 12449.5538 6567.3616 256.1829 -120516.0766 1303.7694 0.0000 0.0000 31695.6857 -65288.9777 308.6478 -65068.2430 -65067.2681 309.5724 -132.2145 -114.1501 460364.6454 -39.4818 -40.4085 PRESSURE: 701100 -108.456 67.8473 16.5382 67.8473 67.9679 -54.6161 16.5382 -54.6161 509.425 GPRESSURE: 701100 -148.055 -86.9766 -86.3031 -59.0518 167.602 -69.1506 -22.2947 -23.2717 504.581 PRESSAVG: 701100 47.1663 18.8649 -36.3288 18.8649 1.54765 98.3 -36.3288 98.3 21.4812 GPRESSAVG: 701100 44.8882 30.4112 -36.1978 -3.46723 3.41635 96.6452 -31.9302 100.089 23.5355 ENERGY: 701100 2944.3606 12521.0803 6593.0482 270.6573 -120907.5165 1442.4607 0.0000 0.0000 31981.9384 -65153.9710 311.4353 -64931.6695 -64937.1300 310.5756 156.3123 174.7096 459269.0392 23.3984 23.9467 PRESSURE: 701150 186.12 65.9136 59.0286 65.9136 -538.91 -121.404 59.0286 -121.404 46.7113 GPRESSURE: 701150 266.203 18.772 82.9918 73.7902 -567.233 -0.0659101 -47.6653 -101.462 24.0614 PRESSAVG: 701150 87.4015 33.0347 -37.2868 33.0347 -4.00684 14.4962 -37.2868 14.4962 25.1401 GPRESSAVG: 701150 86.4747 40.134 -30.3064 36.3099 -3.9802 17.6978 -49.7764 15.5077 23.376 ENERGY: 701150 2933.8845 12429.7497 6529.8394 256.1236 -120807.0952 1441.7232 0.0000 0.0000 32130.9658 -65084.8090 312.8865 -64864.7525 -64856.7223 311.4819 -102.0260 -92.3228 459278.9542 36.1783 35.2902 PRESSURE: 701200 81.5958 77.7939 -48.6065 77.7939 -97.5886 424.135 -48.6065 424.135 40.7183 GPRESSURE: 701200 174.346 185.824 -163.314 -20.986 -146.425 328.322 -62.6123 421.968 106.122 PRESSAVG: 701200 -40.7397 -76.9507 42.5454 -76.9507 -35.7845 -23.4067 42.5454 -23.4067 -36.2605 GPRESSAVG: 701200 -36.0105 -84.3148 34.7235 -73.2591 -41.2911 -18.1411 42.8414 -29.7286 -31.2192 ENERGY: 701200 2900.0141 12517.4780 6507.9475 246.3972 -120590.2354 1337.2956 0.0000 0.0000 31942.4992 -65138.6038 311.0513 -64912.9307 -64922.9843 311.0473 8.2419 44.6811 459937.0765 -37.5949 -36.1736 PRESSURE: 701250 451.114 217.34 -246.773 217.34 14.4009 26.8718 -246.773 26.8718 -769.548 GPRESSURE: 701250 450.867 187.897 -139.352 215.336 80.9468 59.3229 -89.6309 -40.4902 -803.985 PRESSAVG: 701250 92.3512 34.9051 -49.6547 34.9051 27.1709 -22.3666 -49.6547 -22.3666 -61.1695 GPRESSAVG: 701250 88.3773 44.824 -41.7236 34.251 34.4954 -27.6727 -30.8956 -26.3261 -64.7203 ENERGY: 701250 2915.2544 12478.3341 6490.7144 245.7717 -120466.3374 1231.4815 0.0000 0.0000 31929.6401 -65175.1413 310.9261 -64953.4777 -64947.9162 310.3985 -101.3443 -90.7239 460340.3228 19.4509 19.3841 PRESSURE: 701300 334.614 329.574 161.219 329.574 -177.902 11.2092 161.219 11.2092 41.9066 GPRESSURE: 701300 283.056 309.287 54.3507 367.729 -102.72 71.1104 99.4677 -7.41483 80.6147 PRESSAVG: 701300 122.249 69.3185 71.1535 69.3185 33.8184 70.0402 71.1535 70.0402 -7.89297 GPRESSAVG: 701300 114.707 76.5997 77.2122 51.2357 33.9001 75.0347 61.9805 72.6783 -4.93971 ENERGY: 701300 2900.2826 12540.6083 6562.4786 260.5186 -120926.5712 1377.1077 0.0000 0.0000 32114.2209 -65171.3545 312.7235 -64946.1960 -64953.3083 311.1862 66.2062 86.9835 459599.3800 49.3915 47.8892 PRESSURE: 701350 -240.732 44.9435 124.621 44.9435 55.711 117.251 124.621 117.251 320.089 GPRESSURE: 701350 -56.3117 72.2893 64.6132 114.384 -37.7528 92.5738 290.56 105.079 248.529 PRESSAVG: 701350 -3.79118 28.9045 44.2615 28.9045 48.5981 142.272 44.2615 142.272 -58.7971 GPRESSAVG: 701350 1.9404 13.9232 29.149 37.2756 43.6056 137.008 46.8326 143.641 -60.2295 ENERGY: 701350 2862.4632 12556.5460 6496.9344 242.9680 -120513.9277 1174.7242 0.0000 0.0000 31855.1952 -65325.0966 310.2011 -65104.6208 -65091.1792 310.8722 45.0229 51.4883 459258.9982 -4.6634 -4.8945 PRESSURE: 701400 511.632 -186.179 314.003 -186.179 -7.44069 223.767 314.003 223.767 244.283 GPRESSURE: 701400 357.878 -27.5208 205.183 -252.89 31.9195 239.398 366.127 233.077 394.056 PRESSAVG: 701400 28.875 -148.668 31.409 -148.668 -46.7183 31.6977 31.409 31.6977 -18.3384 GPRESSAVG: 701400 26.8445 -150.382 44.7836 -145.622 -50.8169 36.302 20.5895 30.9384 -13.8835 ENERGY: 701400 2905.6193 12462.4232 6503.9755 253.1708 -120748.9029 1370.0696 0.0000 0.0000 31901.8908 -65351.7537 310.6558 -65130.0145 -65122.0433 310.3437 249.4916 261.2845 458996.1063 -12.0606 -12.6186 PRESSURE: 701450 -86.5011 -199.954 98.2694 -199.954 629.076 127.306 98.2694 127.306 174.856 GPRESSURE: 701450 -185.851 -249.346 138.181 41.847 720.865 30.7195 55.7501 65.0831 282.306 PRESSAVG: 701450 18.5562 -168.818 108.595 -168.818 68.9834 91.2823 108.595 91.2823 -11.8082 GPRESSAVG: 701450 11.2104 -169.538 102.46 -147.213 75.2142 79.3189 112.803 86.3419 -13.1319 ENERGY: 701450 2840.5984 12634.5132 6508.0039 252.2362 -120861.3221 1578.4559 0.0000 0.0000 31692.3306 -65355.1840 308.6152 -65126.0663 -65149.3144 310.6778 239.1436 272.4400 458896.5100 25.2438 24.4309 PRESSURE: 701500 13.3003 55.9008 284.051 55.9008 56.8031 -117.148 284.051 -117.148 248.511 GPRESSURE: 701500 150.191 -96.5854 220.419 127.385 76.9143 -98.1928 302.982 -104.614 171.072 PRESSAVG: 701500 73.4923 -91.9079 86.2556 -91.9079 -19.5137 -50.3596 86.2556 -50.3596 -51.031 GPRESSAVG: 701500 79.4124 -88.4458 89.4963 -122.112 -20.0594 -50.1396 90.8052 -42.856 -50.1183 TIMING: 701500 CPU: 5644.63, 0.0283352/step Wall: 5644.63, 0.0283352/step, 0.39748 hours remaining, 81695 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: 701500 2909.5274 12577.1418 6500.3813 259.6834 -120586.1671 1472.3086 0.0000 0.0000 31560.7322 -65306.3924 307.3337 -65080.2994 -65092.7360 309.3422 106.2047 132.7259 459488.3583 0.9826 3.0782 PRESSURE: 701550 -331.249 -236.661 193.817 -236.661 -120.162 61.8869 193.817 61.8869 -266.232 GPRESSURE: 701550 -274.615 -116.176 119.35 -317.442 -184.968 -62.1237 47.6874 134.997 -186.818 PRESSAVG: 701550 -49.6342 -122.161 15.6215 -122.161 160.772 28.5369 15.6215 28.5369 8.81923 GPRESSAVG: 701550 -48.2142 -119.969 15.7278 -119.423 153.811 37.7149 12.4286 21.7417 15.1998 ENERGY: 701550 2937.6222 12390.5839 6549.9018 270.0860 -120695.7248 1294.1784 0.0000 0.0000 31878.2729 -65375.0797 310.4258 -65149.1558 -65158.9735 310.1279 -239.2142 -215.4671 458963.5666 39.9856 40.2656 PRESSURE: 701600 -258.096 99.3848 124.075 99.3848 -149.109 -6.20708 124.075 -6.20708 -138.7 GPRESSURE: 701600 -195.466 74.8421 185.897 181.91 -8.87942 -61.4176 -5.58478 -20.5394 -253.999 PRESSAVG: 701600 -16.2059 -3.50241 71.7768 -3.50241 -31.9435 46.6626 71.7768 46.6626 -75.2 GPRESSAVG: 701600 -16.1917 -10.2045 71.2555 -5.35394 -29.3218 35.9213 73.893 40.9671 -69.202 ENERGY: 701600 2911.7999 12438.5758 6483.0339 257.4805 -120701.4296 1281.5857 0.0000 0.0000 31994.2011 -65334.7528 311.5547 -65112.0353 -65108.8592 309.9309 -181.9684 -152.7814 460272.0389 -41.1165 -38.2385 PRESSURE: 701650 164.236 -267.913 -115.99 -267.913 445.458 -139.003 -115.99 -139.003 -156.142 GPRESSURE: 701650 120.768 -332.123 59.4834 -166.628 544.803 -80.1131 -258.397 79.0528 -176.695 PRESSAVG: 701650 3.68291 -7.89094 54.7257 -7.89094 123.591 0.306587 54.7257 0.306587 5.52146 GPRESSAVG: 701650 -1.38045 -10.7755 63.3881 -2.86164 128.93 6.04729 58.2337 8.21136 -0.711761 ENERGY: 701650 2883.4234 12497.8042 6588.2810 253.8617 -121072.3484 1568.8102 0.0000 0.0000 31966.6172 -65313.5506 311.2861 -65090.2072 -65091.3021 310.4467 151.1838 162.9588 459071.0956 44.2650 42.2793 PRESSURE: 701700 -66.1952 -84.8918 -28.693 -84.8918 -356.896 45.8585 -28.693 45.8585 159.654 GPRESSURE: 701700 -121.254 -127.98 -27.1579 -200.668 -276.738 62.9658 -85.4157 -49.381 187.708 PRESSAVG: 701700 -17.1238 -49.8348 25.4549 -49.8348 40.8738 -99.5958 25.4549 -99.5958 63.0778 GPRESSAVG: 701700 -14.0191 -47.3371 20.4121 -58.8034 44.6664 -97.3275 18.7426 -105.244 62.9808 ENERGY: 701700 2935.4659 12431.9826 6654.1910 268.0938 -120923.0233 1457.6507 0.0000 0.0000 31871.5235 -65304.1158 310.3601 -65079.7830 -65086.8890 310.6829 -87.8125 -70.0943 458218.0016 28.9426 31.2094 PRESSURE: 701750 34.4177 244.362 -103.951 244.362 600.22 199.314 -103.951 199.314 -388.448 GPRESSURE: 701750 50.0523 366.909 -22.6245 313.219 565.332 212.552 -153.556 90.7655 -248.28 PRESSAVG: 701750 50.0189 14.4231 -31.4466 14.4231 13.7944 24.5409 -31.4466 24.5409 -72.0204 GPRESSAVG: 701750 45.2395 17.4963 -27.4001 18.1231 19.9956 21.8957 -31.5736 31.9905 -67.2122 ENERGY: 701750 2911.1283 12341.4533 6572.5108 260.3208 -120588.2157 1264.6354 0.0000 0.0000 31791.9999 -65446.1672 309.5857 -65224.6147 -65220.9700 310.8945 82.0631 122.3681 457967.5080 -2.7357 -0.6590 PRESSURE: 701800 -23.8674 81.752 263.267 81.752 -152.296 -122.571 263.267 -122.571 58.7024 GPRESSURE: 701800 -89.4347 68.7958 173.566 39.8725 -130.649 -122.912 375.119 -113.438 160.921 PRESSAVG: 701800 -70.2396 -83.495 53.4346 -83.495 0.0638037 118.089 53.4346 118.089 49.5428 GPRESSAVG: 701800 -65.5857 -95.6113 50.6681 -72.9097 -6.5842 113.696 52.7214 105.9 48.2216 ENERGY: 701800 2934.4721 12382.7800 6533.6519 259.3795 -120711.7060 1358.1363 0.0000 0.0000 31852.9834 -65390.3028 310.1796 -65170.6425 -65162.3395 310.5562 -39.1537 -19.7208 458162.2750 -6.8777 -7.9828 PRESSURE: 701850 62.285 334.887 -116.852 334.887 124.746 164.646 -116.852 164.646 332.842 GPRESSURE: 701850 134.051 189.365 -152.076 297.513 187.147 57.3921 -130.678 233.985 300.634 PRESSAVG: 701850 78.2773 24.1681 181.344 24.1681 -28.5607 103.473 181.344 103.473 55.3334 GPRESSAVG: 701850 80.2904 28.1339 173.634 14.6578 -29.4513 111.547 179.358 106.321 57.4205 ENERGY: 701850 2874.5066 12436.4097 6552.3307 251.0729 -120724.3595 1296.7984 0.0000 0.0000 31828.4679 -65484.7734 309.9409 -65267.1248 -65251.0535 310.4507 173.2912 207.2774 458272.8831 35.0167 36.0865 PRESSURE: 701900 -62.6616 -203.056 -27.5059 -203.056 -212.693 278.171 -27.5059 278.171 443.422 GPRESSURE: 701900 -2.33339 -244.622 -50.9727 -138.341 -76.1733 274.316 -43.4927 209.628 300.032 PRESSAVG: 701900 51.8833 74.7892 17.2265 74.7892 113.03 159.841 17.2265 159.841 0.244898 GPRESSAVG: 701900 49.9194 77.2168 9.05708 80.5422 120.155 153.67 20.4449 159.999 -0.991092 ENERGY: 701900 2910.1954 12611.4717 6510.7418 260.0715 -121258.8482 1577.5560 0.0000 0.0000 31906.9381 -65481.8737 310.7050 -65256.5232 -65269.4135 310.8970 56.0223 73.8418 457754.8661 55.0527 56.3612 PRESSURE: 701950 155.949 -218.215 295.106 -218.215 -59.6808 -161.297 295.106 -161.297 -319.426 GPRESSURE: 701950 135.283 -121.923 284.238 -253.466 -95.499 -161.748 242.09 -210.018 -196.444 PRESSAVG: 701950 -52.5608 -43.5659 84.0085 -43.5659 -18.8823 35.1484 84.0085 35.1484 -3.38716 GPRESSAVG: 701950 -51.7566 -39.9703 93.8751 -48.0505 -22.1454 29.2611 78.4665 40.8118 2.25817 ENERGY: 701950 2952.9637 12374.4231 6527.6536 262.8774 -120715.4741 1197.5835 0.0000 0.0000 31868.4796 -65531.4932 310.3305 -65314.3297 -65293.7432 310.1804 -74.3859 -52.2200 457612.5932 -24.9434 -23.8813 WRITING COORDINATES TO DCD FILE AT STEP 702000 WRITING COORDINATES TO RESTART FILE AT STEP 702000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 702000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 702000 130.574 -217.969 98.8143 -217.969 -157.685 -31.5651 98.8143 -31.5651 -567.459 GPRESSURE: 702000 102.368 -224.546 113.043 -96.2987 -60.5916 -92.2827 206.181 -300.432 -481.718 PRESSAVG: 702000 -26.5996 -19.4407 -21.296 -19.4407 59.0604 -5.03489 -21.296 -5.03489 -99.7136 GPRESSAVG: 702000 -22.8031 -11.3323 -20.4847 -18.376 51.6344 -2.06749 -14.4715 -19.4015 -98.0348 TIMING: 702000 CPU: 5658.71, 0.0281548/step Wall: 5658.71, 0.0281548/step, 0.391039 hours remaining, 81660 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: 702000 2877.9671 12435.5687 6546.4874 260.3161 -120746.8806 1308.9105 0.0000 0.0000 31737.3703 -65580.2604 309.0538 -65357.6430 -65358.2134 309.3273 -198.1899 -146.6469 457896.0729 -22.4176 -23.0678 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 702000 PRESSURE: 702050 89.4795 -328.151 -63.4034 -328.151 -3.72082 106.004 -63.4034 106.004 -64.442 GPRESSURE: 702050 99.9564 -261.771 0.904095 -337.229 -38.6356 170.807 56.1111 216.818 -45.7652 PRESSAVG: 702050 72.7081 25.5489 234.997 25.5489 -56.2328 101.044 234.997 101.044 -67.3227 GPRESSAVG: 702050 61.3669 13.5909 237.825 26.5039 -52.1046 96.0668 233.084 115.984 -62.7827 ENERGY: 702050 2859.6110 12526.8732 6573.9411 265.5843 -120846.8309 1337.5128 0.0000 0.0000 31814.0348 -65469.2737 309.8003 -65248.6634 -65241.3760 310.1662 7.1056 5.1852 458781.7759 -16.9491 -17.8401 PRESSURE: 702100 149.109 -81.5267 136.736 -81.5267 -2.7845 123.118 136.736 123.118 -103.595 GPRESSURE: 702100 106.747 -71.7721 1.44268 11.0476 180.055 216.405 126.946 61.1052 -93.2074 PRESSAVG: 702100 -84.9495 -32.4917 -32.3748 -32.4917 14.7704 132.2 -32.3748 132.2 -1.52436 GPRESSAVG: 702100 -85.2993 -25.4679 -28.0072 -38.502 9.73152 139.512 -23.9749 130.546 -0.336344 ENERGY: 702100 2937.7676 12394.8496 6567.7711 254.4659 -121028.7439 1572.9732 0.0000 0.0000 31750.6895 -65550.2270 309.1835 -65327.9025 -65326.7912 309.9611 14.2433 64.5315 460212.9688 -23.9012 -25.3014 PRESSURE: 702150 -198.03 85.8638 276.895 85.8638 18.3389 -110.428 276.895 -110.428 80.6774 GPRESSURE: 702150 -141.449 -74.0694 296.45 -70.1947 68.6237 -176.262 237.548 -178.646 64.2043 PRESSAVG: 702150 1.58072 11.4655 107.4 11.4655 -13.5698 126.365 107.4 126.365 40.8125 GPRESSAVG: 702150 -4.55464 11.6862 88.9177 16.6292 -6.64691 122.932 109.683 127.908 38.4002 ENERGY: 702150 2957.3425 12466.0028 6546.9842 276.8242 -120920.9357 1433.3485 0.0000 0.0000 31750.3943 -65490.0393 309.1806 -65272.3426 -65257.9796 309.3388 -33.0045 -2.8736 459251.1164 9.6078 9.0662 PRESSURE: 702200 -128.961 56.3431 45.0619 56.3431 -231.598 78.9303 45.0619 78.9303 -51.9993 GPRESSURE: 702200 -23.774 72.7067 176.211 105.313 -248.488 1.97618 83.1575 69.1004 -59.8541 PRESSAVG: 702200 -17.7257 -31.112 12.9945 -31.112 17.5563 -36.3045 12.9945 -36.3045 49.1073 GPRESSAVG: 702200 -4.80178 -29.346 25.716 -41.9742 11.8567 -34.5077 13.6506 -33.3758 42.2889 ENERGY: 702200 2949.5529 12431.1569 6531.9508 260.3539 -120932.8945 1548.8778 0.0000 0.0000 31732.5429 -65478.4592 309.0068 -65256.9832 -65255.1945 309.9043 -137.5195 -110.7053 460198.6440 16.3126 16.4479 PRESSURE: 702250 -58.5173 -196.274 -96.7372 -196.274 -108.271 20.1222 -96.7372 20.1222 219.6 GPRESSURE: 702250 -28.8637 44.6511 -188.367 -124.944 -103.63 36.5028 -39.7443 190.475 303.02 PRESSAVG: 702250 32.5314 1.43208 86.6429 1.43208 39.8363 69.8235 86.6429 69.8235 -43.4846 GPRESSAVG: 702250 24.74 -5.46359 75.2911 27.1224 35.4102 61.4175 83.2948 71.983 -31.7579 ENERGY: 702250 2848.2240 12414.6875 6517.2016 250.8300 -120740.6862 1441.6725 0.0000 0.0000 31760.3532 -65507.7173 309.2776 -65289.4304 -65275.2505 308.6707 17.6040 56.8422 460020.8434 9.6277 9.4641 PRESSURE: 702300 -252.047 120.479 -31.6263 120.479 -398.438 430.405 -31.6263 430.405 -214.015 GPRESSURE: 702300 -283.057 17.8223 14.4097 70.7791 -400.075 442.308 3.46137 349.755 -97.592 PRESSAVG: 702300 40.9982 22.3358 69.8315 22.3358 -53.0783 133.929 69.8315 133.929 35.9628 GPRESSAVG: 702300 41.9475 22.6486 66.2373 6.72263 -49.5296 146.126 69.2997 138.776 35.1077 ENERGY: 702300 2963.0295 12509.5137 6580.6622 266.1416 -121191.7391 1551.3423 0.0000 0.0000 31789.6040 -65531.4457 309.5624 -65304.7165 -65322.1437 309.2900 -288.1665 -260.2415 459374.5443 7.9609 9.1752 PRESSURE: 702350 386.983 -81.3277 -75.1969 -81.3277 181.548 162.824 -75.1969 162.824 244.902 GPRESSURE: 702350 270.569 -98.8664 -126.392 -33.4614 246.953 65 -110.47 121.095 323.633 PRESSAVG: 702350 14.1372 -17.173 -47.8925 -17.173 -15.0393 -75.6759 -47.8925 -75.6759 -11.2809 GPRESSAVG: 702350 12.0137 -16.1666 -37.8274 -18.7704 -11.1773 -85.2692 -42.675 -88.2983 -13.1292 ENERGY: 702350 2892.0065 12388.7704 6594.9670 251.8676 -121067.9571 1559.8922 0.0000 0.0000 31719.4566 -65660.9968 308.8793 -65439.6298 -65435.9870 308.8865 271.1441 280.3850 460198.5866 -4.0610 -4.0976 LDB: TIME 5676.25 LOAD: AVG 2.56814 MAX 2.70977 PROXIES: TOTAL 426 MAXPE 7 MAXPATCH 8 None 0.655085 LDB: TIME 5676.26 LOAD: AVG 2.56814 MAX 2.61852 PROXIES: TOTAL 446 MAXPE 9 MAXPATCH 9 Refine 0.655085 PRESSURE: 702400 -290.206 -160.997 85.7877 -160.997 -395.474 -162.046 85.7877 -162.046 -337.601 GPRESSURE: 702400 -223.916 -63.6892 -0.193236 -169.366 -436.147 -186.659 91.2456 -175.1 -321.746 PRESSAVG: 702400 60.4692 7.63329 40.2126 7.63329 13.5022 31.1857 40.2126 31.1857 -131.105 GPRESSAVG: 702400 59.0901 11.7182 40.7025 21.5844 6.34822 32.6678 39.6338 34.3533 -123.953 ENERGY: 702400 2839.1287 12412.0233 6479.5929 269.1791 -121000.1486 1411.2732 0.0000 0.0000 31839.8219 -65749.1294 310.0514 -65529.3119 -65521.0465 309.3249 -341.0937 -327.2697 460848.6873 -19.0444 -19.5048 PRESSURE: 702450 -416.012 300.232 14.8444 300.232 -127.662 -160.677 14.8444 -160.677 311.332 GPRESSURE: 702450 -388.932 137.488 85.3737 134.525 -22.4588 -76.6757 -82.6144 -329.222 263.69 PRESSAVG: 702450 -89.898 -41.4421 29.2896 -41.4421 5.23727 -79.1731 29.2896 -79.1731 -14.282 GPRESSAVG: 702450 -90.7052 -44.6372 35.141 -53.9701 7.48441 -67.7718 15.3108 -79.6186 -12.4164 ENERGY: 702450 2863.8896 12380.1620 6507.3822 264.0740 -121062.4064 1438.8832 0.0000 0.0000 31728.9029 -65879.1124 308.9713 -65659.7675 -65648.7884 308.9226 -77.4476 -49.2334 460887.9425 -32.9809 -31.8791 PRESSURE: 702500 -137.443 288.573 -397.679 288.573 -124.273 -136.971 -397.679 -136.971 -254.878 GPRESSURE: 702500 -48.1115 229.021 -355.683 315.734 -180.512 -170.948 -178.856 -115.602 -217.918 PRESSAVG: 702500 0.165271 34.0926 -102.903 34.0926 -66.4755 -42.9555 -102.903 -42.9555 -7.60746 GPRESSAVG: 702500 2.29387 34.788 -100.254 46.0258 -71.64 -56.2513 -105.874 -31.7949 -16.528 TIMING: 702500 CPU: 5672.93, 0.028439/step Wall: 5672.93, 0.0284391/step, 0.391037 hours remaining, 81571 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: 702500 2912.8375 12356.3719 6537.0387 253.3905 -120865.8734 1358.6325 0.0000 0.0000 31548.4482 -65899.1542 307.2141 -65678.7089 -65678.4243 307.6857 -172.1981 -148.8472 460849.1103 -24.6392 -28.6247 PRESSURE: 702550 2.59053 -93.1631 94.906 -93.1631 50.3299 -73.859 94.906 -73.859 392.726 GPRESSURE: 702550 18.5818 -14.272 -35.9908 -111.695 118.059 -115.892 61.7123 -20.2261 356.477 PRESSAVG: 702550 -25.3069 -25.8386 -54.6245 -25.8386 65.0445 16.5774 -54.6245 16.5774 -22.2439 GPRESSAVG: 702550 -32.0181 -18.8626 -46.7503 -35.6522 66.7851 6.22127 -54.1246 20.1645 -24.3095 ENERGY: 702550 2853.5466 12490.0455 6595.7298 274.4429 -121019.4207 1405.2604 0.0000 0.0000 31593.3431 -65807.0524 307.6512 -65584.7553 -65592.4945 308.1541 148.5487 164.3725 459272.5453 5.8312 3.4858 PRESSURE: 702600 -93.7751 116.679 -465.338 116.679 -113.63 -304.912 -465.338 -304.912 -329.549 GPRESSURE: 702600 -72.191 190.792 -461.554 109.929 -23.6748 -309.333 -364.273 -358.362 -353.461 PRESSAVG: 702600 51.0701 2.76564 14.7242 2.76564 -46.1392 -83.6071 14.7242 -83.6071 24.2185 GPRESSAVG: 702600 52.8891 2.71512 -4.28343 8.16433 -48.5033 -72.9675 25.896 -97.4052 27.6758 ENERGY: 702600 2866.8009 12528.9973 6540.4561 237.8375 -121132.2475 1434.4616 0.0000 0.0000 31672.0844 -65851.6097 308.4180 -65632.9604 -65629.5768 309.2978 -178.9846 -149.7755 459549.6426 9.7165 10.6872 PRESSURE: 702650 -95.2388 51.0244 -416.459 51.0244 -5.78465 -380.728 -416.459 -380.728 -128.819 GPRESSURE: 702650 -138.169 22.078 -486.593 -96.8323 49.3616 -334.357 -329.149 -315.195 -147.519 PRESSAVG: 702650 7.21451 10.1363 -74.7735 10.1363 -123.288 8.54428 -74.7735 8.54428 -121.422 GPRESSAVG: 702650 6.54675 9.31856 -56.9311 7.1678 -124.238 4.6957 -82.9753 28.1252 -118.468 ENERGY: 702650 2897.6859 12360.2584 6520.6194 281.6934 -121445.0711 1656.0942 0.0000 0.0000 31919.9857 -65808.7341 310.8320 -65588.3512 -65589.5668 308.9936 -76.6140 -78.7755 459869.4128 -79.1651 -78.7195 PRESSURE: 702700 -155.269 -183.489 123.863 -183.489 99.4282 -50.847 123.863 -50.847 144.224 GPRESSURE: 702700 -89.8716 -7.4212 191.841 -132.136 190.646 -69.159 -74.8392 -42.1656 101.657 PRESSAVG: 702700 -2.67304 56.9629 -1.98651 56.9629 3.95471 -128.637 -1.98651 -128.637 80.64 GPRESSAVG: 702700 1.10792 46.7462 -7.01849 59.712 4.25067 -136.711 6.42674 -131.399 72.1216 ENERGY: 702700 2829.2909 12379.3084 6507.2160 257.8523 -121077.3775 1624.2558 0.0000 0.0000 31689.5804 -65789.8737 308.5884 -65570.1946 -65568.3216 308.1656 29.4609 67.4771 459711.6116 27.3072 25.8267 PRESSURE: 702750 62.145 195.818 131.222 195.818 -96.458 -149.21 131.222 -149.21 -144.921 GPRESSURE: 702750 141.849 265.387 233.145 60.7295 -77.0671 -175.889 60.9121 -43.1135 -114.013 PRESSAVG: 702750 9.55674e-05 47.9295 53.6827 47.9295 -34.5512 59.9917 53.6827 59.9917 12.8313 GPRESSAVG: 702750 -8.05949 45.4684 47.541 55.1843 -31.0516 61.7491 40.2605 59.5121 17.1935 ENERGY: 702750 2878.1178 12483.1571 6562.5921 257.4329 -120936.6794 1409.4289 0.0000 0.0000 31576.4539 -65769.4966 307.4868 -65545.0510 -65559.4418 308.3608 -59.7448 -16.4102 459876.8316 -7.2399 -7.3059 PRESSURE: 702800 -203.833 355.457 -42.9822 355.457 62.081 98.4258 -42.9822 98.4258 -327.247 GPRESSURE: 702800 -163.551 412.285 -206.403 214.43 26.6295 26.5328 6.56484 44.7578 -210.11 PRESSAVG: 702800 -7.50365 -8.59288 96.3646 -8.59288 -54.0816 43.3496 96.3646 43.3496 -45.7138 GPRESSAVG: 702800 -3.89947 -3.42137 93.5638 -16.4192 -59.5577 50.4536 109.246 40.8184 -44.9333 ENERGY: 702800 2893.3868 12493.7764 6549.1013 259.7694 -120892.2230 1292.1972 0.0000 0.0000 31697.8715 -65706.1204 308.6691 -65487.1225 -65482.6729 308.5380 -156.3332 -115.6774 460720.7017 -35.7664 -36.1301 PRESSURE: 702850 -9.26241 -51.3744 236.184 -51.3744 -466.477 -246.318 236.184 -246.318 70.4303 GPRESSURE: 702850 -25.8382 -53.231 220.576 -31.0753 -501.917 -278.198 292.696 -141.959 147.643 PRESSAVG: 702850 -35.4432 -0.173251 106.659 -0.173251 69.7419 73.8675 106.659 73.8675 83.5374 GPRESSAVG: 702850 -40.6914 -4.54694 104.403 -4.30073 80.0124 62.7149 98.6325 76.9664 82.9899 ENERGY: 702850 2890.2361 12416.4397 6498.6971 251.8682 -121030.1285 1499.7834 0.0000 0.0000 31797.6958 -65675.4080 309.6412 -65455.0914 -65453.2380 308.9368 -135.1029 -126.7038 460130.8914 39.2787 40.7703 PRESSURE: 702900 37.0994 285.886 125.04 285.886 319.223 42.4443 125.04 42.4443 376.36 GPRESSURE: 702900 211.426 209.693 131.698 295.55 310.675 125.535 157.182 145.257 330.053 PRESSAVG: 702900 -8.94243 147.641 37.8051 147.641 0.241488 47.7164 37.8051 47.7164 4.07685 GPRESSAVG: 702900 -3.70083 163.754 46.2122 144.747 -4.66464 47.7708 33.5141 45.2495 -0.901433 ENERGY: 702900 2839.0284 12390.0749 6451.6496 255.6337 -121005.0475 1477.3998 0.0000 0.0000 31838.2796 -65752.9816 310.0364 -65533.0502 -65530.3819 309.1514 244.2274 284.0513 460114.9229 -1.5414 -3.0890 PRESSURE: 702950 89.6428 99.6588 232.653 99.6588 274.703 284.49 232.653 284.49 248.798 GPRESSURE: 702950 144.421 142.012 278.106 33.2404 299.544 145.797 249.204 332.885 284.018 PRESSAVG: 702950 79.8222 -34.493 -39.4161 -34.493 35.5042 -7.30232 -39.4161 -7.30232 -2.83606 GPRESSAVG: 702950 79.5287 -47.5499 -45.8749 -33.0179 35.2754 -5.10097 -28.3245 3.20164 -1.16599 ENERGY: 702950 2847.0564 12441.9556 6547.8984 268.4386 -121481.3099 1834.8415 0.0000 0.0000 31899.3727 -65641.7467 310.6313 -65418.7840 -65423.4981 309.2714 204.3812 242.6613 458271.7678 37.4968 37.8794 WRITING COORDINATES TO DCD FILE AT STEP 703000 WRITING COORDINATES TO RESTART FILE AT STEP 703000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 703000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 703000 -398.763 -18.6287 178.196 -18.6287 -177.792 -231.501 178.196 -231.501 -220.538 GPRESSURE: 703000 -301.481 46.0042 178.591 -98.0466 -349.038 -216.062 170.199 -264.942 -94.364 PRESSAVG: 703000 -47.367 -123.606 -34.9771 -123.606 31.38 18.954 -34.9771 18.954 12.7452 GPRESSAVG: 703000 -49.2913 -112.589 -22.9389 -116.503 26.2921 28.3759 -43.1918 8.14146 17.0699 TIMING: 703000 CPU: 5686.88, 0.0279117/step Wall: 5686.88, 0.0279117/step, 0.379909 hours remaining, 81700 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: 703000 2905.2573 12459.7382 6501.3734 267.5418 -120868.9495 1264.1889 0.0000 0.0000 31840.8491 -65630.0008 310.0614 -65411.7995 -65399.7522 309.7594 -265.6977 -248.2945 460271.4832 -1.0806 -1.9764 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 703000 PRESSURE: 703050 58.3416 -69.2706 29.1402 -69.2706 428.613 175.464 29.1402 175.464 181.149 GPRESSURE: 703050 118.417 4.09629 -17.5191 -333.831 418.909 183.211 27.9732 180.226 222.748 PRESSAVG: 703050 81.4396 -82.8148 102.331 -82.8148 -58.1646 20.0552 102.331 20.0552 -13.3313 GPRESSAVG: 703050 77.6247 -85.5664 93.4051 -75.6017 -58.2297 7.8154 104.395 19.8582 -12.0007 ENERGY: 703050 2804.6552 12496.0525 6521.0437 255.1462 -121443.1029 1693.6066 0.0000 0.0000 31963.9831 -65708.6154 311.2605 -65485.5286 -65489.9643 310.0468 222.7014 253.3582 458834.8461 3.3145 2.4648 PRESSURE: 703100 -77.0999 -77.4137 12.7446 -77.4137 221.912 20.4611 12.7446 20.4611 179.927 GPRESSURE: 703100 -2.52917 -95.6164 132.481 -29.0771 273.934 121.594 45.2165 -39.3991 168.198 PRESSAVG: 703100 4.62722 -40.8591 -45.4779 -40.8591 28.5756 -36.7918 -45.4779 -36.7918 52.2622 GPRESSAVG: 703100 1.20246 -35.8822 -42.9154 -47.4051 35.7419 -37.2844 -60.3315 -34.8975 47.5507 ENERGY: 703100 2823.8803 12345.8667 6565.9316 244.1944 -120806.5140 1385.4163 0.0000 0.0000 31832.6376 -65608.5870 309.9815 -65386.6434 -65384.3339 309.4069 108.2462 146.5344 460417.0418 28.4883 28.1650 PRESSURE: 703150 -250.865 -296.433 -240.928 -296.433 50.7833 318.926 -240.928 318.926 437.616 GPRESSURE: 703150 -141.647 -184.252 -302.267 -198.886 104.735 275.665 -147.497 107.692 376.742 PRESSAVG: 703150 -23.3993 -36.7232 -87.5403 -36.7232 -32.3231 35.4972 -87.5403 35.4972 7.69218 GPRESSAVG: 703150 -22.7299 -30.3525 -89.358 -32.2829 -31.1634 32.2523 -68.7776 36.6085 7.87763 ENERGY: 703150 2885.1860 12566.4377 6544.8529 265.5115 -120947.9415 1420.2823 0.0000 0.0000 31667.2305 -65598.4406 308.3708 -65371.0305 -65389.0147 309.9467 79.1779 113.2767 460273.2916 -16.0101 -15.3385 PRESSURE: 703200 376.082 99.8844 -269.311 99.8844 3.05565 189.152 -269.311 189.152 -261.694 GPRESSURE: 703200 351.915 40.6331 -254.16 17.6496 -20.5565 272.379 -308.378 209.938 -81.8773 PRESSAVG: 703200 -7.91596 47.0918 -162.97 47.0918 65.0427 -5.66873 -162.97 -5.66873 -52.5762 GPRESSAVG: 703200 -6.9652 37.0172 -165.052 38.1371 54.6337 1.21983 -168.953 -24.6732 -45.2734 ENERGY: 703200 2815.9818 12582.7339 6489.4961 253.5613 -120997.8341 1373.2745 0.0000 0.0000 31871.6585 -65611.1280 310.3614 -65388.6731 -65383.3927 309.7797 39.1479 83.1604 459505.6831 1.5169 0.7984 PRESSURE: 703250 -413.748 -74.581 -161.808 -74.581 -390.501 253.695 -161.808 253.695 -387.276 GPRESSURE: 703250 -385.814 -39.0446 -155.121 -134.265 -368.244 335.71 -51.0246 244.557 -394.219 PRESSAVG: 703250 73.8545 -13.7547 -118.454 -13.7547 -34.7192 -73.4857 -118.454 -73.4857 -110.632 GPRESSAVG: 703250 69.3711 -12.7093 -107.76 -19.5281 -35.8973 -76.9036 -107.214 -64.7025 -108.08 ENERGY: 703250 2869.4322 12525.9114 6547.8381 267.7510 -120813.6373 1210.4451 0.0000 0.0000 31833.9666 -65558.2929 309.9944 -65335.5425 -65333.0819 309.3795 -397.1751 -382.7592 460780.9526 -23.8321 -24.8688 PRESSURE: 703300 279.866 2.27994 85.6086 2.27994 33.0539 -12.4854 85.6086 -12.4854 862.331 GPRESSURE: 703300 290.967 13.8573 1.77863 -99.9391 147.552 -177.631 82.1138 -19.4988 794.937 PRESSAVG: 703300 -84.0058 -14.5018 -62.6607 -14.5018 0.351432 43.7349 -62.6607 43.7349 -24.7168 GPRESSAVG: 703300 -74.2999 -12.9043 -66.5366 -11.3282 6.9585 43.9725 -74.8072 48.1048 -30.0804 ENERGY: 703300 2818.0157 12586.7952 6472.5115 249.6430 -121210.4342 1613.6058 0.0000 0.0000 31832.8924 -65636.9705 309.9839 -65414.5703 -65409.8185 310.1025 391.7501 411.1519 459393.4456 -36.1237 -32.4739 PRESSURE: 703350 90.6468 -21.4811 128.451 -21.4811 -31.1347 -245.995 128.451 -245.995 -149.105 GPRESSURE: 703350 83.0135 -219.358 113.033 162.226 3.02838 -159.15 146.45 -194.902 -89.6997 PRESSAVG: 703350 9.63214 42.7513 -108.72 42.7513 34.8185 6.8114 -108.72 6.8114 29.4649 GPRESSAVG: 703350 -0.803368 50.3241 -104.977 41.454 37.2012 11.526 -102.051 9.70278 38.812 ENERGY: 703350 2837.9431 12450.3254 6519.3889 245.2169 -121080.0226 1397.2887 0.0000 0.0000 31843.9950 -65785.8645 310.0921 -65566.8436 -65555.3079 309.9658 -29.8643 -1.2193 459143.9101 24.6385 25.0700 PRESSURE: 703400 -74.0881 -34.1933 -70.7053 -34.1933 253.922 174.852 -70.7053 174.852 331.748 GPRESSURE: 703400 15.5995 107.309 -37.0116 -48.8039 273.734 194.387 -111.481 68.0822 354.225 PRESSAVG: 703400 -36.7836 -20.0023 -41.7052 -20.0023 54.678 118.217 -41.7052 118.217 -112.934 GPRESSAVG: 703400 -28.7534 -22.9814 -37.029 -17.7628 48.3735 111.013 -49.4539 107.846 -113.53 ENERGY: 703400 2845.7733 12317.7623 6491.9059 252.2897 -120782.9348 1331.4849 0.0000 0.0000 31751.9343 -65791.7844 309.1956 -65573.5041 -65565.0161 308.8441 170.5274 214.5196 458135.5189 -31.6800 -31.3033 PRESSURE: 703450 -119.954 66.5221 -24.1449 66.5221 -7.94958 227.664 -24.1449 227.664 169.703 GPRESSURE: 703450 -137.031 -21.6998 62.6996 141.097 32.0344 211.231 -89.9438 315.981 191.746 PRESSAVG: 703450 15.8175 39.0318 11.4018 39.0318 -31.8693 2.29452 11.4018 2.29452 39.1056 GPRESSAVG: 703450 21.1707 37.9598 -2.44573 51.5127 -35.792 7.26627 16.8277 12.5373 36.4422 ENERGY: 703450 2886.9726 12442.0640 6505.7995 253.2154 -120879.4886 1189.0042 0.0000 0.0000 31903.7707 -65698.6622 310.6741 -65479.2769 -65476.6467 308.8945 13.9333 28.9163 458810.6764 7.6846 7.2736 PRESSURE: 703500 -93.9556 -28.5629 -2.95968 -28.5629 14.5593 135.255 -2.95968 135.255 -188.901 GPRESSURE: 703500 -84.5681 -37.138 130.604 -133.422 88.7445 108.047 28.3319 127.082 -211.806 PRESSAVG: 703500 59.5401 -3.07185 -16.0877 -3.07185 83.6699 18.1929 -16.0877 18.1929 -61.159 GPRESSAVG: 703500 55.3716 -9.21958 -5.16006 3.3266 79.2481 12.7956 -21.1697 23.4364 -66.3857 TIMING: 703500 CPU: 5700.99, 0.0282078/step Wall: 5700.99, 0.0282078/step, 0.380022 hours remaining, 81592 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: 703500 2797.9963 12480.2715 6545.9614 254.0900 -120900.1673 1291.0289 0.0000 0.0000 31893.8143 -65637.0050 310.5772 -65419.1267 -65406.3455 309.2524 -89.4325 -69.2100 459117.7785 27.3504 22.7446 PRESSURE: 703550 9.15732 209.259 -2.009 209.259 -28.4035 -128.906 -2.009 -128.906 -265.467 GPRESSURE: 703550 44.1584 177.862 -27.7889 108.612 -105.1 10.657 -59.3474 -380.148 -103.17 PRESSAVG: 703550 18.465 -89.3876 -52.5636 -89.3876 -48.2159 80.9571 -52.5636 80.9571 -40.7767 GPRESSAVG: 703550 13.9057 -89.9811 -61.6305 -89.3498 -46.0555 77.2662 -40.8141 72.4946 -38.1083 ENERGY: 703550 2856.7388 12480.4860 6476.9146 273.1228 -120778.8836 1367.8731 0.0000 0.0000 31828.5790 -65495.1695 309.9419 -65272.9084 -65280.4478 309.2844 -94.9042 -54.7041 460297.2036 -23.5092 -23.4194 PRESSURE: 703600 190.003 -1.7224 141.929 -1.7224 62.9585 98.1313 141.929 98.1313 272.772 GPRESSURE: 703600 194.357 157.893 138.523 -59.5717 152.406 -61.2734 187.543 226.463 269.803 PRESSAVG: 703600 93.1027 -149.642 72.7379 -149.642 36.8648 -15.4425 72.7379 -15.4425 63.6902 GPRESSAVG: 703600 87.8281 -142.688 69.7623 -150.522 35.5747 -16.7009 60.5372 -16.6545 58.2722 ENERGY: 703600 2859.0035 12526.6541 6560.9422 263.2013 -120611.5915 1364.9379 0.0000 0.0000 31573.4634 -65463.3892 307.4577 -65237.8769 -65255.4010 309.7775 175.2444 205.5222 460634.3855 64.5526 60.5584 PRESSURE: 703650 555.033 -52.8549 -133.469 -52.8549 -111.865 -34.0772 -133.469 -34.0772 -354.948 GPRESSURE: 703650 581.453 -139.494 28.6414 44.1811 -186.893 -90.331 -198.222 -98.6721 -306.857 PRESSAVG: 703650 -45.7247 119.013 -0.421996 119.013 -82.6516 -14.4967 -0.421996 -14.4967 -68.3169 GPRESSAVG: 703650 -46.8833 121.11 13.3592 113.362 -87.0051 -7.89977 -1.52053 -14.3302 -70.5324 ENERGY: 703650 2918.0852 12415.0475 6568.8680 272.8067 -121177.2435 1627.0787 0.0000 0.0000 31831.3762 -65543.9812 309.9692 -65320.4217 -65326.6748 309.7023 29.4066 29.2343 459296.9651 -65.5644 -68.1402 PRESSURE: 703700 -357.774 -159.276 151.396 -159.276 -402.014 190.372 151.396 190.372 -430.452 GPRESSURE: 703700 -376.426 -123.662 116.749 -158.629 -276.765 171.85 82.8135 92.4741 -492.681 PRESSAVG: 703700 90.3115 -9.0289 6.22088 -9.0289 -29.0448 71.1634 6.22088 71.1634 56.4147 GPRESSAVG: 703700 87.9498 -11.4861 -7.54154 -14.1403 -20.7757 72.1573 8.84665 69.7996 48.1057 ENERGY: 703700 2939.3643 12548.7536 6464.8512 261.2359 -120731.7065 1299.0839 0.0000 0.0000 31730.6067 -65487.8109 308.9879 -65264.4676 -65271.6492 310.1352 -396.7468 -381.9571 460364.8133 39.2271 38.4266 PRESSURE: 703750 187.152 132.344 252.99 132.344 69.5758 331.614 252.99 331.614 137.498 GPRESSURE: 703750 210.884 101.757 330.328 391.058 37.3328 293.345 237.438 393.591 180.135 PRESSAVG: 703750 48.1242 -48.1593 90.1311 -48.1593 100.662 70.9059 90.1311 70.9059 -44.6495 GPRESSAVG: 703750 48.5285 -39.5955 85.736 -41.0105 99.363 59.6385 90.7285 77.4131 -35.1154 ENERGY: 703750 2828.1967 12534.5521 6509.0483 250.8959 -120839.6047 1580.7798 0.0000 0.0000 31714.6204 -65421.5115 308.8322 -65197.5994 -65203.2378 310.0444 131.4085 142.7840 459452.6434 34.7124 37.5920 PRESSURE: 703800 -744.502 -45.1587 29.0047 -45.1587 -75.6993 -74.6567 29.0047 -74.6567 -464.605 GPRESSURE: 703800 -685.345 -108.416 180.846 -24.2922 -45.1026 -10.5602 -53.7247 -21.4365 -473.341 PRESSAVG: 703800 -23.6205 -40.1205 111.632 -40.1205 96.7827 90.2905 111.632 90.2905 3.25011 GPRESSAVG: 703800 -17.0051 -51.5177 130.419 -38.7995 90.0985 91.3046 108.857 91.0701 6.14852 ENERGY: 703800 2885.1128 12502.2306 6487.0435 275.9957 -120582.9751 1172.1602 0.0000 0.0000 31863.9740 -65396.4583 310.2866 -65175.4045 -65172.5093 309.8570 -428.2688 -401.2627 460047.8251 25.4708 26.4140 PRESSURE: 703850 193.333 -114.342 106.901 -114.342 13.0384 116.262 106.901 116.262 209.913 GPRESSURE: 703850 238.924 -250.635 27.4972 -32.1867 70.1629 60.1753 191.487 99.4253 216.053 PRESSAVG: 703850 126.691 111.37 -25.9793 111.37 21.9429 27.1462 -25.9793 27.1462 -4.04643 GPRESSAVG: 703850 126.079 125.157 -35.3138 107.606 31.3406 30.6791 -26.9494 23.7316 -14.0207 ENERGY: 703850 2834.7179 12543.8650 6498.2639 272.6201 -120581.1111 1426.8135 0.0000 0.0000 31561.8049 -65443.0258 307.3441 -65224.6329 -65212.9283 309.6949 138.7615 175.0467 460024.9571 48.1958 47.7996 PRESSURE: 703900 318.534 -66.7265 -208.731 -66.7265 215.067 -19.9609 -208.731 -19.9609 -279.535 GPRESSURE: 703900 282.492 101.844 -152.234 -154.962 211.964 -169.934 11.3513 -35.0744 -178.436 PRESSAVG: 703900 8.67963 14.4283 -35.5451 14.4283 125.171 58.2939 -35.5451 58.2939 -25.5447 GPRESSAVG: 703900 3.73941 6.34148 -26.1658 11.5083 125.574 55.1916 -33.0474 51.6806 -23.6458 ENERGY: 703900 2975.6486 12346.4368 6575.7556 264.8773 -120967.7446 1603.5600 0.0000 0.0000 31710.5124 -65490.9540 308.7922 -65269.4119 -65271.9456 309.4095 84.6888 105.3403 459025.5802 36.1020 35.2225 PRESSURE: 703950 -386.653 149.134 88.4976 149.134 12.631 -297.903 88.4976 -297.903 202.97 GPRESSURE: 703950 -340.42 65.0782 -7.98623 189.196 46.4416 -370.008 -2.39201 -194.129 221.415 PRESSAVG: 703950 82.7786 -109.767 45.0271 -109.767 46.414 -33.173 45.0271 -33.173 14.5585 GPRESSAVG: 703950 84.5454 -117.834 30.9236 -110.346 47.326 -35.264 61.7135 -12.5365 15.6849 ENERGY: 703950 2921.2419 12460.4298 6492.8068 255.1802 -120892.3556 1572.3447 0.0000 0.0000 31721.7481 -65468.6041 308.9016 -65248.8599 -65245.7378 310.2702 -57.0171 -24.1878 460237.5488 47.9171 49.1854 WRITING COORDINATES TO DCD FILE AT STEP 704000 WRITING COORDINATES TO RESTART FILE AT STEP 704000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 704000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 704000 353.575 5.99833 13.1899 5.99833 -414.302 -141.95 13.1899 -141.95 278.748 GPRESSURE: 704000 298.682 -14.8214 -30.4992 120.981 -321.861 -201.022 -25.773 -198.314 297.14 PRESSAVG: 704000 -48.7848 23.0611 86.1655 23.0611 -23.3199 -21.1661 86.1655 -21.1661 119.969 GPRESSAVG: 704000 -51.2348 29.4084 89.6942 34.0769 -31.4078 -20.3473 70.6634 -35.0472 125.771 TIMING: 704000 CPU: 5715.27, 0.0285663/step Wall: 5715.27, 0.0285663/step, 0.380884 hours remaining, 81697 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: 704000 2876.0859 12469.1392 6530.4905 267.9621 -120695.0230 1400.1161 0.0000 0.0000 31751.6754 -65399.5536 309.1931 -65179.7729 -65176.2545 310.1304 72.6736 91.3202 461026.8090 15.9548 14.3760 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 704000 PRESSURE: 704050 -255.198 144.925 100.823 144.925 246.172 -104.227 100.823 -104.227 -87.6572 GPRESSURE: 704050 -33.1246 278.534 24.6905 20.2346 210.273 -92.2556 77.7931 -148.76 -173.78 PRESSAVG: 704050 8.4002 18.4736 -41.7242 18.4736 -24.7696 121.446 -41.7242 121.446 -11.8313 GPRESSAVG: 704050 7.04476 24.2093 -42.8298 5.16349 -16.0282 119.582 -28.8945 108.723 -10.5495 ENERGY: 704050 2903.6638 12352.5152 6561.5034 270.3820 -120710.7664 1467.7308 0.0000 0.0000 31848.3968 -65306.5743 310.1349 -65088.8530 -65077.5628 310.3773 -32.2280 1.1227 460758.4484 -9.4002 -6.5110 PRESSURE: 704100 -41.8862 72.2958 64.2984 72.2958 -42.975 18.6129 64.2984 18.6129 113.245 GPRESSURE: 704100 -38.561 83.0555 -19.1811 135.956 -35.7786 190.81 128.6 44.0935 151.302 PRESSAVG: 704100 -13.0786 11.7815 54.4417 11.7815 -48.4877 100.345 54.4417 100.345 29.9461 GPRESSAVG: 704100 -16.667 1.82584 54.7911 11.4789 -47.8329 112.251 45.6291 110.651 28.9518 ENERGY: 704100 2897.6879 12376.0375 6492.4516 275.7184 -120654.9404 1361.9432 0.0000 0.0000 31994.9756 -65256.1261 311.5623 -65038.3048 -65027.4893 310.5304 9.4614 25.6543 460650.3807 -10.5401 -11.8494 PRESSURE: 704150 -216.333 -80.5255 212.064 -80.5255 -243.515 -42.3824 212.064 -42.3824 372.405 GPRESSURE: 704150 -203.405 10.8138 188.377 -60.988 -220.512 14.7998 84.6878 -31.8844 359.868 PRESSAVG: 704150 0.869757 -110.599 68.5073 -110.599 10.0652 -14.1894 68.5073 -14.1894 4.86865 GPRESSAVG: 704150 1.99377 -101.73 64.7522 -115.056 13.0613 -20.7103 75.46 -17.4827 -1.60166 ENERGY: 704150 2855.6853 12296.8906 6506.4277 247.8358 -120634.9392 1263.7534 0.0000 0.0000 32109.1352 -65355.2113 312.6740 -65138.8828 -65122.2942 310.0265 -29.1476 -21.3498 461120.0548 5.2679 4.4845 PRESSURE: 704200 -316.957 11.2759 197.641 11.2759 -93.1746 73.4995 197.641 73.4995 -174.142 GPRESSURE: 704200 -232.224 -103.229 179.573 -57.4754 -191.799 69.494 120.993 150.473 -88.7031 PRESSAVG: 704200 -100.845 10.8083 14.0624 10.8083 -128.518 127.727 14.0624 127.727 -42.6515 GPRESSAVG: 704200 -101.149 2.27901 15.3324 18.1053 -122.894 131.928 -1.4375 135.728 -45.3508 ENERGY: 704200 2875.2936 12332.9535 6548.6380 270.9087 -120739.4988 1351.2627 0.0000 0.0000 31975.4417 -65385.0007 311.3721 -65171.1831 -65141.2743 309.4569 -194.7579 -170.9086 461555.2479 -90.6715 -89.7981 PRESSURE: 704250 -259.113 104.39 1.01876 104.39 -220.14 -159.29 1.01876 -159.29 -339.966 GPRESSURE: 704250 -356.815 39.9573 129.216 176.587 -164.764 -28.9087 34.0411 -160.052 -260.379 PRESSAVG: 704250 65.8216 91.31 -0.627541 91.31 -15.4944 19.227 -0.627541 19.227 -33.7915 GPRESSAVG: 704250 67.912 95.2287 -3.1895 86.7748 -20.963 21.2179 11.9 24.6662 -32.1379 ENERGY: 704250 2913.2471 12467.4026 6476.7400 251.8481 -120550.2523 1246.1336 0.0000 0.0000 31817.1946 -65377.6863 309.8311 -65160.0427 -65146.0309 309.7941 -273.0731 -260.6527 461742.3567 5.5119 4.9370 PRESSURE: 704300 -400.552 396.739 -31.6836 396.739 -410.665 208.981 -31.6836 208.981 -88.4493 GPRESSURE: 704300 -275.3 396.563 -3.08208 391.345 -428.928 283.584 -171.908 2.49428 -125.123 PRESSAVG: 704300 -19.6164 106.991 -29.32 106.991 48.5225 94.1611 -29.32 94.1611 -28.9655 GPRESSAVG: 704300 -18.7673 108.356 -23.6978 100.616 52.2625 89.6488 -33.3186 85.8877 -35.4846 ENERGY: 704300 2908.4487 12438.0347 6493.9976 256.0160 -120970.7499 1578.0104 0.0000 0.0000 31967.8370 -65328.4054 311.2980 -65108.5705 -65101.4343 310.4305 -299.8889 -276.4506 461321.7327 -0.0198 -0.6631 PRESSURE: 704350 259.363 51.8846 -307.269 51.8846 -14.8529 13.2082 -307.269 13.2082 12.2007 GPRESSURE: 704350 251.039 204.144 -260.283 -18.7415 -3.29603 147.354 -381.534 88.7236 80.2563 PRESSAVG: 704350 -112.102 109.887 -126.713 109.887 6.84285 74.0519 -126.713 74.0519 27.3673 GPRESSAVG: 704350 -110.885 108.915 -128.899 123.485 -2.60813 75.5844 -130.299 72.8519 37.1271 ENERGY: 704350 2886.0169 12479.9614 6476.0909 250.9126 -120851.2589 1448.9640 0.0000 0.0000 31987.0785 -65322.2345 311.4854 -65097.0450 -65109.5591 310.2908 85.5702 109.3331 461085.4502 -25.9640 -25.4554 PRESSURE: 704400 -8.26232 196.214 -103.456 196.214 484.589 318.982 -103.456 318.982 -587.298 GPRESSURE: 704400 -45.4357 192.932 -308.59 142.826 513.142 276.278 -154.473 177.967 -504.507 PRESSAVG: 704400 27.3826 -6.34272 -28.2051 -6.34272 66.1014 -26.2503 -28.2051 -26.2503 2.54156 GPRESSAVG: 704400 20.9255 -8.61402 -23.3719 -8.14005 65.7414 -28.5295 -26.8135 -13.6413 0.634208 ENERGY: 704400 2868.4879 12411.6127 6526.1191 241.6583 -121137.6601 1846.5542 0.0000 0.0000 31877.3001 -65365.9277 310.4164 -65144.0848 -65144.3549 310.6330 -36.9903 -12.2667 460000.9726 32.0085 29.1004 PRESSURE: 704450 -4.11772 -35.7008 -57.3499 -35.7008 132.997 39.6599 -57.3499 39.6599 -76.4045 GPRESSURE: 704450 96.9276 -13.2331 55.663 -120.641 142.387 55.352 -90.7672 -89.6881 -106.317 PRESSAVG: 704450 -12.809 -27.7593 -68.887 -27.7593 4.62762 17.4556 -68.887 17.4556 10.6484 GPRESSAVG: 704450 -5.53757 -22.6032 -65.4158 -28.0889 1.9937 18.7328 -60.5119 19.7363 7.3092 ENERGY: 704450 2888.2391 12364.3319 6489.7179 261.1509 -120989.3347 1662.6771 0.0000 0.0000 31962.3017 -65360.9162 311.2441 -65137.5137 -65142.4790 310.7940 17.4916 44.3327 460366.3743 0.8223 1.2551 PRESSURE: 704500 -515.578 102.469 171.416 102.469 -251.483 30.7086 171.416 30.7086 -1.60209 GPRESSURE: 704500 -466.989 84.8703 144.615 29.5354 -257.448 68.0745 -40.817 -8.57737 21.3354 PRESSAVG: 704500 -0.260172 -23.0883 55.1004 -23.0883 57.6021 4.41241 55.1004 4.41241 -16.9908 GPRESSAVG: 704500 -3.02804 -22.3927 51.4979 -22.9532 51.7547 11.593 50.5042 -8.75485 -11.3793 TIMING: 704500 CPU: 5729.41, 0.0282833/step Wall: 5729.41, 0.0282833/step, 0.373183 hours remaining, 81566 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: 704500 2849.0345 12467.0887 6540.7748 254.6945 -120734.9598 1336.0868 0.0000 0.0000 32023.7985 -65263.4820 311.8430 -65041.3144 -65044.2308 310.4705 -256.2212 -234.3673 460486.3156 13.4504 12.4491 PRESSURE: 704550 460.72 -27.8115 -153.353 -27.8115 52.6169 -160.392 -153.353 -160.392 298.942 GPRESSURE: 704550 409.174 33.5796 -216.257 -110.044 245.094 -103.599 -44.8691 -238.828 307.969 PRESSAVG: 704550 -51.7196 134.806 -64.5484 134.806 -47.0906 5.8412 -64.5484 5.8412 -20.2651 GPRESSAVG: 704550 -61.4585 132.629 -65.6957 134.259 -37.0656 -2.54314 -59.393 13.6108 -25.0456 ENERGY: 704550 2823.4994 12466.8318 6577.8790 257.8051 -120459.6090 1351.3160 0.0000 0.0000 31870.7799 -65111.4978 310.3529 -64891.2507 -64887.9883 310.8708 270.7595 320.7457 459615.0281 -39.6918 -41.1899 PRESSURE: 704600 -242.817 -101.276 -140.269 -101.276 88.2439 85.3854 -140.269 85.3854 337.351 GPRESSURE: 704600 -207.935 -113.551 -97.2557 -175.028 194.303 116.033 -25.1336 75.9338 311.49 PRESSAVG: 704600 21.3003 -12.9357 -31.0228 -12.9357 44.7651 114.354 -31.0228 114.354 -99.5709 GPRESSAVG: 704600 26.7871 -13.6415 -25.1215 -31.3771 39.7154 114.438 -40.3388 107.944 -100.018 ENERGY: 704600 2884.9833 12518.7150 6582.2498 233.0999 -120950.6279 1675.1725 0.0000 0.0000 32020.1379 -65036.2695 311.8073 -64814.5500 -64814.7782 311.3220 60.9261 99.2861 458957.4080 -11.1685 -11.1720 PRESSURE: 704650 84.5581 228.852 -260.569 228.852 41.0474 233.571 -260.569 233.571 -175.811 GPRESSURE: 704650 103.538 219.663 -345.747 243.868 83.2389 344.162 -184.216 319.487 -134.592 PRESSAVG: 704650 -57.1359 21.3223 -0.977024 21.3223 -88.2044 -8.89597 -0.977024 -8.89597 30.0828 GPRESSAVG: 704650 -62.3885 12.5901 -4.94181 34.1319 -93.6409 -4.53645 9.45893 -3.2628 34.1899 ENERGY: 704650 2880.4482 12467.7314 6502.7839 244.6798 -120538.2495 1422.5651 0.0000 0.0000 32079.8146 -64940.2265 312.3884 -64719.6463 -64715.0610 312.3719 -16.7352 17.3950 459631.9865 -38.4192 -40.6132 PRESSURE: 704700 -149.491 -72.1114 209.392 -72.1114 84.411 200.995 209.392 200.995 97.1922 GPRESSURE: 704700 -197.965 66.7503 192.196 -22.877 221.057 124.44 156.133 251.49 87.9877 PRESSAVG: 704700 -30.1073 56.0778 -25.5583 56.0778 -23.1526 85.8305 -25.5583 85.8305 -70.3313 GPRESSAVG: 704700 -24.2871 73.0955 -17.6708 53.7532 -19.0465 93.6455 -26.5382 81.1249 -80.6945 ENERGY: 704700 2895.3920 12548.4532 6541.8472 258.8732 -120105.4753 1114.6853 0.0000 0.0000 31810.7348 -64935.4896 309.7682 -64713.5353 -64715.6285 311.4871 10.7041 37.0266 460599.6788 -41.1971 -41.3427 PRESSURE: 704750 161.514 211.842 -106.49 211.842 -34.0653 -237.22 -106.49 -237.22 -58.3195 GPRESSURE: 704750 165.275 164.749 -98.716 118.303 11.9548 -174.036 -6.77922 -87.4773 -76.7978 PRESSAVG: 704750 11.6016 -60.9521 2.65211 -60.9521 -75.9118 9.36874 2.65211 9.36874 32.9822 GPRESSAVG: 704750 7.99693 -76.1736 -4.17868 -46.7956 -75.3879 7.50027 -0.348229 21.6697 39.076 ENERGY: 704750 2831.0202 12403.0772 6559.7591 251.7563 -120697.8514 1492.4326 0.0000 0.0000 32155.3062 -65004.4998 313.1236 -64785.7740 -64772.3601 311.9560 23.0430 33.4772 459458.1066 -10.4427 -9.4383 PRESSURE: 704800 -92.0393 -326.957 286.299 -326.957 -21.4426 106.323 286.299 106.323 371.536 GPRESSURE: 704800 -42.0403 -159.029 244.559 -414.782 31.7724 188.835 307.786 165.622 408.346 PRESSAVG: 704800 6.63318 -129.023 23.8784 -129.023 20.3289 88.4504 23.8784 88.4504 -77.2657 GPRESSAVG: 704800 12.2753 -131.022 28.2721 -133.749 22.9089 93.1283 28.3007 79.7296 -84.3254 ENERGY: 704800 2880.0782 12542.1893 6583.4708 271.0378 -120716.6717 1434.4479 0.0000 0.0000 31972.0538 -65033.3940 311.3391 -64808.7392 -64816.1408 311.1644 86.0179 132.6926 460082.4102 -16.7679 -16.3804 PRESSURE: 704850 314.326 214.39 -159.479 214.39 -27.943 89.954 -159.479 89.954 114.81 GPRESSURE: 704850 284.308 254.034 -101.597 474.618 32.4439 174.693 -136.826 149.225 98.7374 PRESSAVG: 704850 -30.0909 -46.3452 62.0015 -46.3452 60.2852 21.8695 62.0015 21.8695 17.103 GPRESSAVG: 704850 -29.726 -29.5669 74.9453 -57.1165 60.089 19.3039 52.5096 28.6993 19.6301 ENERGY: 704850 2908.0487 12492.6510 6529.1993 257.0456 -120658.6036 1344.5872 0.0000 0.0000 32068.3416 -65058.7302 312.2767 -64836.3526 -64833.1599 312.3172 133.7312 138.4964 460301.3648 15.7658 16.6644 PRESSURE: 704900 43.8392 -121.486 -287.001 -121.486 347.248 -193.205 -287.001 -193.205 431.677 GPRESSURE: 704900 58.8356 -97.6644 -403.226 -155.632 408.668 -118.069 -267.851 -172.955 415.828 PRESSAVG: 704900 -44.5811 -35.1971 -52.3744 -35.1971 -63.325 95.3774 -52.3744 95.3774 -10.9534 GPRESSAVG: 704900 -45.8318 -35.4486 -64.7439 -14.2527 -58.5777 101.018 -52.8504 97.1161 -9.14476 ENERGY: 704900 2867.4721 12452.3169 6543.1985 253.2082 -120707.0469 1532.5642 0.0000 0.0000 31925.6529 -65132.6340 310.8872 -64906.6147 -64921.2408 310.5954 274.2546 294.4439 459546.1800 -39.6198 -37.8514 PRESSURE: 704950 90.8097 -2.77479 -418.115 -2.77479 8.56506 139.027 -418.115 139.027 -243.034 GPRESSURE: 704950 44.3949 -14.6063 -378.421 -11.7376 129.207 -8.04415 -405.182 31.5462 -196.263 PRESSAVG: 704950 45.31 -85.3493 -80.2237 -85.3493 -30.2003 -84.1113 -80.2237 -84.1113 63.3766 GPRESSAVG: 704950 45.2208 -92.1812 -81.678 -104.294 -24.5054 -90.3089 -79.9842 -94.4684 59.5283 ENERGY: 704950 2880.7733 12413.4601 6549.2681 254.7472 -120291.0026 1259.6279 0.0000 0.0000 31936.6714 -64996.4546 310.9945 -64776.3838 -64768.0923 310.5320 -47.8865 -7.5537 460658.8809 26.1621 26.7479 WRITING COORDINATES TO DCD FILE AT STEP 705000 WRITING COORDINATES TO RESTART FILE AT STEP 705000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 705000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 705000 -150.796 31.0751 -176.896 31.0751 -409.259 155.349 -176.896 155.349 -434.094 GPRESSURE: 705000 -255.435 155.68 -154.678 135.958 -358.179 224.849 -120.209 124.046 -336.639 PRESSAVG: 705000 46.0532 1.21564 32.8725 1.21564 -71.4511 76.8735 32.8725 76.8735 -129.467 GPRESSAVG: 705000 40.8502 2.47588 38.7443 5.07407 -75.7411 82.4931 23.0915 75.4884 -121.461 TIMING: 705000 CPU: 5743.44, 0.0280498/step Wall: 5743.44, 0.0280498/step, 0.366205 hours remaining, 81694 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: 705000 2870.4844 12563.0177 6541.2459 261.3030 -120432.8600 1304.1863 0.0000 0.0000 31999.8567 -64892.7659 311.6098 -64670.8739 -64670.2190 311.2183 -331.3828 -316.7511 461445.9023 -51.6217 -52.1172 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 705000 PRESSURE: 705050 107.871 295.945 25.9429 295.945 -111.714 -52.7216 25.9429 -52.7216 -43.6149 GPRESSURE: 705050 200.369 276.142 80.5733 144.37 -66.2672 -105.352 119.215 -148.418 -168.613 PRESSAVG: 705050 -7.83856 -59.6393 12.3077 -59.6393 94.6214 -17.7715 12.3077 -17.7715 -6.37612 GPRESSAVG: 705050 -4.3945 -64.5034 9.88851 -53.8454 103.717 -26.3357 26.3135 -3.82489 -24.0699 ENERGY: 705050 2909.5144 12499.9622 6531.4647 274.2718 -120429.4786 1222.9965 0.0000 0.0000 32169.2043 -64822.0648 313.2589 -64599.0342 -64601.7690 311.3639 -15.8193 -11.5037 460738.3793 26.8022 25.0842 PRESSURE: 705100 61.4747 86.6355 418.414 86.6355 0.661865 452.747 418.414 452.747 -425.914 GPRESSURE: 705100 99.4487 47.0828 355.669 127.861 83.3337 481.838 393.305 219.957 -453.805 PRESSAVG: 705100 -132.649 49.5343 136.826 49.5343 3.43951 -32.1034 136.826 -32.1034 38.0379 GPRESSAVG: 705100 -125.678 51.0806 152.767 43.0679 -8.42207 -35.475 122.67 -37.126 35.5828 ENERGY: 705100 2867.9668 12625.8168 6561.9322 282.2304 -120520.6981 1291.2039 0.0000 0.0000 32094.9815 -64796.5665 312.5361 -64573.9421 -64573.3771 312.1768 -121.2592 -90.3408 459871.3659 -30.3907 -32.8391 PRESSURE: 705150 257.243 227.573 -35.7934 227.573 354.214 46.5767 -35.7934 46.5767 95.783 GPRESSURE: 705150 325.657 132.511 -22.7122 173.082 362.446 -60.9954 17.4114 -94.7715 90.6813 PRESSAVG: 705150 127.597 82.4984 33.757 82.4984 86.1759 -95.3621 33.757 -95.3621 -1.43916 GPRESSAVG: 705150 121.023 83.4175 22.28 67.0757 87.3606 -93.3628 44.9875 -104.063 2.8919 ENERGY: 705150 2895.7060 12540.1706 6550.3598 275.1269 -120442.5640 1345.5064 0.0000 0.0000 32116.1009 -64719.5934 312.7418 -64492.8853 -64505.1986 312.7165 235.7466 259.5948 459724.4475 70.7779 70.4250 PRESSURE: 705200 -139.231 47.6581 -245.568 47.6581 -503.742 -8.52995 -245.568 -8.52995 241.052 GPRESSURE: 705200 -128.018 -20.4211 -219.291 35.9759 -283.773 -75.2482 -191.585 -62.1644 88.6434 PRESSAVG: 705200 -103.387 -38.2241 -146.385 -38.2241 -57.635 66.4793 -146.385 66.4793 164.925 GPRESSAVG: 705200 -93.1339 -35.3903 -142.587 -40.7668 -54.4444 84.3705 -153.897 71.0114 152.107 ENERGY: 705200 2903.2176 12595.4672 6531.7841 270.5076 -120223.2496 1093.8350 0.0000 0.0000 32041.6251 -64786.8130 312.0165 -64565.3495 -64555.3523 313.0691 -133.9738 -107.7161 461444.0619 1.3009 1.5096 PRESSURE: 705250 -661.206 -64.2938 117.815 -64.2938 -586.493 184.584 117.815 184.584 -313.359 GPRESSURE: 705250 -549.816 20.0263 264.005 -215.6 -610.02 350.329 14.6588 285.184 -348.94 PRESSAVG: 705250 23.8066 -88.9271 18.9943 -88.9271 -25.7816 -5.90387 18.9943 -5.90387 -114.665 GPRESSAVG: 705250 16.5362 -95.032 3.39493 -80.1939 -23.4039 -18.6618 29.3023 -0.71457 -106.759 ENERGY: 705250 2937.7834 12561.7715 6518.8841 240.8293 -120174.6095 1093.9990 0.0000 0.0000 32024.0331 -64797.3090 311.8452 -64575.5911 -64568.7336 311.9756 -520.3526 -502.9252 461755.9678 -38.8801 -37.8757 PRESSURE: 705300 231.41 -90.4183 -174.636 -90.4183 -155.113 55.7222 -174.636 55.7222 230.157 GPRESSURE: 705300 305.284 9.90222 -127.413 -67.2414 -83.3147 11.8683 -33.6324 83.0011 166.661 PRESSAVG: 705300 -24.8701 18.1491 18.4011 18.1491 -64.2731 27.3468 18.4011 27.3468 -67.6587 GPRESSAVG: 705300 -22.4797 13.8756 25.1951 15.5819 -67.0985 26.9011 10.849 19.8055 -73.635 ENERGY: 705300 2831.2670 12541.8126 6536.2757 253.8865 -120516.3869 1253.1363 0.0000 0.0000 32167.9007 -64932.1081 313.2462 -64707.7564 -64711.3867 312.4220 102.1514 129.5433 460842.7272 -52.2673 -54.4044 PRESSURE: 705350 178.123 -1.24588 -119.624 -1.24588 148.277 6.42097 -119.624 6.42097 0.222594 GPRESSURE: 705350 80.7902 -166.455 -20.9144 -66.0042 232.923 -113.826 109.031 7.19803 90.1582 PRESSAVG: 705350 20.7308 -34.4373 -135.945 -34.4373 15.4707 -23.8382 -135.945 -23.8382 16.9394 GPRESSAVG: 705350 19.4575 -31.4126 -123.596 -28.4226 7.6931 -30.6641 -136.211 -21.211 18.8621 ENERGY: 705350 2926.8442 12631.7338 6548.7267 270.2992 -120796.1058 1388.9990 0.0000 0.0000 32132.6184 -64896.8845 312.9026 -64671.8218 -64678.4617 311.9118 108.8744 134.6239 459264.8429 17.7136 15.3376 PRESSURE: 705400 411.815 206.834 146.377 206.834 -209.04 -76.7928 146.377 -76.7928 168.158 GPRESSURE: 705400 384.982 202.039 37.4632 182.565 -124.427 -9.34753 194.911 -26.2033 166.435 PRESSAVG: 705400 -2.82691 12.9264 -121.08 12.9264 -72.4955 4.37168 -121.08 4.37168 -11.2896 GPRESSAVG: 705400 -9.45717 20.6638 -125.597 8.88262 -63.5622 6.7659 -130.391 1.07944 -11.4497 ENERGY: 705400 2893.1366 12469.8031 6512.0931 255.1821 -120467.3319 1344.4514 0.0000 0.0000 32020.8333 -64971.8323 311.8141 -64749.3076 -64745.1686 311.5955 123.6444 142.3301 459060.2629 -28.8707 -28.1564 PRESSURE: 705450 -159.38 -117.126 -58.3246 -117.126 131.637 -302.496 -58.3246 -302.496 -216.462 GPRESSURE: 705450 -48.1127 -50.5606 -256.852 -269.247 18.5129 -421.656 -65.7349 -396.603 -151.829 PRESSAVG: 705450 17.9528 8.81222 -48.1279 8.81222 29.438 -63.7695 -48.1279 -63.7695 61.7936 GPRESSAVG: 705450 33.6001 2.61177 -60.7517 13.4818 21.4378 -61.5066 -47.9391 -62.5884 59.8955 ENERGY: 705450 2892.6594 12465.5024 6548.9868 275.7802 -120521.9289 1370.4942 0.0000 0.0000 31992.3149 -64976.1911 311.5364 -64757.1644 -64739.2043 311.7074 -81.4014 -60.4762 459425.3328 36.3948 38.3111 PRESSURE: 705500 -0.565245 -56.5611 -92.7065 -56.5611 203.006 -383.899 -92.7065 -383.899 -268.485 GPRESSURE: 705500 -39.4098 -168.666 43.7079 90.7869 181.287 -498.467 -199.399 -457.954 -120.235 PRESSAVG: 705500 35.6466 18.2512 -179.908 18.2512 -24.2193 -105.347 -179.908 -105.347 -33.1294 GPRESSAVG: 705500 27.1087 15.0056 -177.214 17.7776 -30.8494 -119.337 -172.538 -102.374 -22.7654 TIMING: 705500 CPU: 5757.41, 0.0279562/step Wall: 5757.41, 0.0279562/step, 0.361102 hours remaining, 81567 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: 705500 2896.9733 12629.3771 6557.8380 278.1564 -120459.8723 1185.5499 0.0000 0.0000 31934.0670 -64977.9107 310.9692 -64750.6726 -64766.4796 312.1290 -22.0145 7.2141 460563.4329 -7.2340 -8.8354 PRESSURE: 705550 -87.2515 -229.095 -96.6886 -229.095 202.412 194.797 -96.6886 194.797 369.991 GPRESSURE: 705550 109.247 -186.771 -220.89 -201.914 274.018 309.2 28.461 29.6118 217.076 PRESSAVG: 705550 -15.9221 35.8969 81.6194 35.8969 -17.9361 4.35586 81.6194 4.35586 -62.7336 GPRESSAVG: 705550 -26.957 37.8984 87.8301 36.9043 -5.56298 14.0624 71.3069 3.53766 -65.5581 ENERGY: 705550 2859.4383 12476.0599 6491.4359 260.3847 -120493.8955 1446.8153 0.0000 0.0000 31840.2071 -65119.5544 310.0552 -64895.6675 -64895.9639 311.5947 161.7175 200.1137 461145.3176 -32.1973 -32.6927 PRESSURE: 705600 304.242 96.0514 -196.323 96.0514 156.476 0.178257 -196.323 0.178257 480.126 GPRESSURE: 705600 273.11 132.427 -307.049 39.2393 123.22 -50.6248 -59.4157 -70.9704 630.222 PRESSAVG: 705600 -149.808 -29.044 12.148 -29.044 -16.6164 21.7141 12.148 21.7141 46.2693 GPRESSAVG: 705600 -137.511 -32.4377 5.16173 -23.9162 -28.9498 23.3089 18.4951 14.8645 47.1458 ENERGY: 705600 2910.4677 12403.0850 6493.8733 257.5060 -120914.4841 1631.5232 0.0000 0.0000 32023.8589 -65194.1700 311.8435 -64975.0027 -64960.1093 310.4860 313.6147 342.1839 460024.2414 -40.0517 -39.7715 PRESSURE: 705650 -20.1579 -82.0316 -199.429 -82.0316 -354.633 -132.113 -199.429 -132.113 -53.8529 GPRESSURE: 705650 -67.9475 -40.1669 -115.511 -88.5573 -400.071 -34.5227 -162.258 -168.405 33.051 PRESSAVG: 705650 22.7145 113.494 -91.6321 113.494 -31.9618 115.979 -91.6321 115.979 -74.3776 GPRESSAVG: 705650 25.9239 124.181 -91.9738 107.645 -33.4004 121.971 -91.2058 125.244 -69.4285 ENERGY: 705650 2902.4952 12552.5814 6477.6749 253.7014 -120671.2904 1403.4915 0.0000 0.0000 31882.9277 -65198.4184 310.4712 -64980.5592 -64963.6588 310.7624 -142.8813 -144.9892 460978.1501 -27.8750 -25.6350 PRESSURE: 705700 -212.225 -115.638 -232.667 -115.638 248.898 -189.872 -232.667 -189.872 -97.8613 GPRESSURE: 705700 -230.441 -93.1911 -343.756 -146.466 345.415 -69.6025 -221.024 -232.194 -91.6596 PRESSAVG: 705700 -46.2562 -7.4897 16.2123 -7.4897 13.3719 26.3764 16.2123 26.3764 -32.9776 GPRESSAVG: 705700 -45.3784 -21.1531 21.866 -3.48488 16.9095 24.2519 9.62806 20.5261 -35.6098 ENERGY: 705700 2920.4268 12501.3536 6528.9995 237.0612 -120955.6947 1600.0129 0.0000 0.0000 31857.8713 -65309.9694 310.2272 -65089.4670 -65081.1217 311.0722 -20.3962 7.7715 460473.7061 -21.9539 -21.3596 PRESSURE: 705750 -183.846 -0.730232 18.0268 -0.730232 -266.3 -75.5167 18.0268 -75.5167 52.4714 GPRESSURE: 705750 -153.862 -8.66697 29.9942 -6.76456 -237.616 -4.2387 -15.9606 -139.251 120.188 PRESSAVG: 705750 39.4134 4.61906 2.45834 4.61906 116.636 -23.847 2.45834 -23.847 29.5351 GPRESSAVG: 705750 45.1804 19.0367 -9.98254 -4.32436 117.257 -28.3522 8.72631 -24.5783 32.1868 ENERGY: 705750 2930.8763 12351.9785 6496.0802 268.4166 -121015.0825 1610.6779 0.0000 0.0000 31912.2085 -65444.8445 310.7563 -65223.5561 -65221.9198 311.0709 -132.5583 -90.4298 459758.3958 61.8616 64.8747 PRESSURE: 705800 -437.703 132.876 -343.215 132.876 10.8253 110.189 -343.215 110.189 -408.645 GPRESSURE: 705800 -398.656 220.309 -222.397 3.92949 46.7731 173.177 -429.204 48.7951 -375.646 PRESSAVG: 705800 37.6482 100.97 1.62325 100.97 56.6669 95.1123 1.62325 95.1123 -6.56075 GPRESSAVG: 705800 35.5456 100.488 6.5161 102.088 52.5848 94.0358 -2.21608 103.209 -13.5373 ENERGY: 705800 2929.9287 12229.8344 6514.7722 267.2746 -120568.7111 1419.8585 0.0000 0.0000 31733.0745 -65473.9682 309.0119 -65254.4105 -65250.0123 309.9265 -278.5076 -242.5095 460955.9401 29.2515 24.8644 PRESSURE: 705850 -253.527 -169.36 -171.468 -169.36 -59.7511 -4.45238 -171.468 -4.45238 360.421 GPRESSURE: 705850 -222.655 8.27988 -98.2461 -227.127 -24.6349 -113.598 -93.6018 78.7536 380.041 PRESSAVG: 705850 -33.7947 13.8739 -113.908 13.8739 24.5247 70.678 -113.908 70.678 -60.608 GPRESSAVG: 705850 -26.4959 15.1757 -117.765 9.46746 19.7992 79.7061 -115.841 63.6998 -57.973 ENERGY: 705850 2919.4217 12353.9217 6504.5375 273.7581 -120851.9843 1473.5365 0.0000 0.0000 31870.7811 -65456.0277 310.3529 -65238.6203 -65225.3462 309.0304 15.7143 44.2504 459847.3692 -23.2927 -21.5566 PRESSURE: 705900 205.898 215.874 -177.563 215.874 3.34443 128.885 -177.563 128.885 46.1264 GPRESSURE: 705900 235.159 413.982 -210.04 60.4297 14.7293 19.7572 -153.868 241.319 72.3881 PRESSAVG: 705900 -25.6675 91.4538 -41.4643 91.4538 -106.819 80.5858 -41.4643 80.5858 53.0592 GPRESSAVG: 705900 -27.997 85.2068 -43.1409 97.8426 -99.8159 65.074 -40.4785 81.0432 49.9257 ENERGY: 705900 2852.7061 12333.8209 6500.0157 251.3332 -120692.5263 1355.7109 0.0000 0.0000 31970.5062 -65428.4331 311.3240 -65213.0552 -65194.5636 310.1411 85.1230 107.4254 458867.9273 -26.4757 -25.9624 PRESSURE: 705950 -133.469 -25.1742 -60.4646 -25.1742 335.876 232.163 -60.4646 232.163 128.897 GPRESSURE: 705950 -126.809 -85.7619 -63.8685 -102.632 332.572 247.094 -62.5003 290.135 167.976 PRESSAVG: 705950 23.809 87.3063 -132.495 87.3063 29.5285 78.4158 -132.495 78.4158 5.10015 GPRESSAVG: 705950 15.0763 81.7885 -141.595 81.6003 30.7885 81.2415 -131.957 83.0972 8.26737 ENERGY: 705950 2924.4753 12322.5448 6559.9864 275.1560 -120449.8544 1219.2247 0.0000 0.0000 31739.5757 -65408.8915 309.0752 -65189.1509 -65186.2739 310.4959 110.4345 124.5795 458331.8335 19.4792 18.0440 WRITING COORDINATES TO DCD FILE AT STEP 706000 WRITING COORDINATES TO RESTART FILE AT STEP 706000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 706000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 706000 52.8695 6.65104 -51.2618 6.65104 -137.137 -195.863 -51.2618 -195.863 -59.4922 GPRESSURE: 706000 61.1211 49.1504 1.87621 55.6991 -61.0144 -225.134 -9.47401 -43.5463 -65.9153 PRESSAVG: 706000 17.3859 -44.8294 12.9725 -44.8294 -2.01644 66.8632 12.9725 66.8632 -58.1505 GPRESSAVG: 706000 23.3979 -41.7985 20.8635 -40.7406 -6.60769 66.6097 12.4332 76.6664 -61.4023 TIMING: 706000 CPU: 5771.51, 0.0281949/step Wall: 5771.51, 0.0281949/step, 0.360268 hours remaining, 81680 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: 706000 2865.9279 12387.1567 6520.8636 247.7198 -120812.0395 1413.0206 0.0000 0.0000 31839.6014 -65537.7496 310.0493 -65315.2040 -65320.3037 309.7973 -47.9198 -21.9362 458930.0502 -14.2603 -14.8707 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 706000 PRESSURE: 706050 -440.07 77.2458 -227.725 77.2458 420.239 -29.398 -227.725 -29.398 331.614 GPRESSURE: 706050 -211.987 84.1441 -164.806 109.922 305.428 4.91957 -276.106 -56.8875 332.917 PRESSAVG: 706050 -25.2636 -51.9683 61.0359 -51.9683 24.8097 -20.5072 61.0359 -20.5072 -58.9043 GPRESSAVG: 706050 -29.2225 -51.6531 56.9308 -48.2106 26.6987 -23.4843 60.9566 -23.7686 -55.7885 ENERGY: 706050 2836.7857 12255.9190 6567.2265 251.7090 -120875.1037 1462.7104 0.0000 0.0000 31970.2726 -65530.4804 311.3217 -65312.6924 -65301.7579 310.3499 103.9279 142.1196 458582.9920 -19.7861 -19.4374 PRESSURE: 706100 -355.909 248.557 -273.2 248.557 96.0049 -67.6524 -273.2 -67.6524 253.534 GPRESSURE: 706100 -337.597 264.858 -184.861 189.424 102.726 -181.012 -205.593 -115.809 285.094 PRESSAVG: 706100 -14.2164 -36.7841 -4.79474 -36.7841 -28.5446 -46.2041 -4.79474 -46.2041 51.4109 GPRESSAVG: 706100 -7.70501 -41.9372 -16.8002 -27.4159 -29.0804 -49.1047 -1.9192 -43 48.9976 ENERGY: 706100 2884.4485 12383.4837 6506.0671 249.5703 -120795.8037 1255.7670 0.0000 0.0000 31975.8445 -65540.6226 311.3760 -65317.4853 -65327.5646 309.9783 -2.1233 16.7411 459039.2901 2.8833 4.0707 PRESSURE: 706150 -567.936 -20.0155 186.825 -20.0155 -189.49 249.18 186.825 249.18 -781.027 GPRESSURE: 706150 -562.179 141.227 171.907 -139.5 -110.343 209.548 196.468 166.51 -811.371 PRESSAVG: 706150 16.8892 -31.58 96.9381 -31.58 10.3978 10.6464 96.9381 10.6464 -29.2128 GPRESSAVG: 706150 9.91743 -27.0219 104.598 -43.9624 9.52119 5.56861 97.1743 5.88087 -21.5232 ENERGY: 706150 2891.2375 12413.8893 6494.8915 257.3911 -120644.3923 1196.2372 0.0000 0.0000 31767.0954 -65623.6503 309.3432 -65402.1832 -65404.1351 309.5443 -512.8178 -494.6312 459897.3792 -0.6419 -0.6948 PRESSURE: 706200 -58.9615 -161.754 441.395 -161.754 -319.668 -377.222 441.395 -377.222 307.052 GPRESSURE: 706200 50.805 -47.1566 395.883 -209.505 -344.094 -281.951 335.545 -424.018 222.905 PRESSAVG: 706200 -38.9189 7.15985 26.8859 7.15985 -37.8621 -28.3026 26.8859 -28.3026 59.034 GPRESSAVG: 706200 -40.8293 6.79566 31.8684 9.34052 -33.3025 -19.7789 15.412 -23.7365 56.1919 ENERGY: 706200 2891.9994 12428.3956 6524.6518 241.1025 -120654.0275 1266.2905 0.0000 0.0000 31820.4372 -65481.1504 309.8627 -65261.7969 -65256.8738 309.7297 -23.8592 -23.4611 459204.7923 -5.9157 -5.9800 PRESSURE: 706250 162.954 -18.3066 81.1823 -18.3066 -82.9656 156.537 81.1823 156.537 -95.5365 GPRESSURE: 706250 138.5 -165.648 75.7792 -60.2254 -30.269 80.3206 -19.2484 99.6618 -69.6643 PRESSAVG: 706250 30.9034 -44.4302 0.384864 -44.4302 40.5691 -49.7177 0.384864 -49.7177 58.3004 GPRESSAVG: 706250 37.183 -50.5636 6.9884 -38.3917 36.9373 -49.2435 -0.569882 -70.972 66.2306 ENERGY: 706250 2841.6558 12488.1723 6585.7257 269.5403 -121178.1694 1659.6518 0.0000 0.0000 31813.3226 -65520.1009 309.7934 -65298.0774 -65302.4655 309.3872 -5.1827 12.8554 458928.8167 43.2576 46.7836 PRESSURE: 706300 53.648 24.5013 -312.515 24.5013 -383.881 160.185 -312.515 160.185 360.6 GPRESSURE: 706300 54.9368 173.6 -317.447 74.1672 -314.675 -4.40374 -247.433 280.607 379.984 PRESSAVG: 706300 -49.816 53.2882 -17.8145 53.2882 32.6011 175.653 -17.8145 175.653 60.4355 GPRESSAVG: 706300 -60.1423 53.5648 -14.5111 48.7881 40.0894 166.804 -8.37889 188.135 61.4775 ENERGY: 706300 2834.9743 12482.2697 6557.4645 258.3182 -120619.4809 1165.4770 0.0000 0.0000 31840.6415 -65480.3358 310.0594 -65258.2494 -65262.3536 309.7825 10.1223 40.0818 460057.7879 14.4069 13.8082 PRESSURE: 706350 -30.7188 -135.763 197.31 -135.763 -344.918 173.488 197.31 173.488 -236.52 GPRESSURE: 706350 -57.2695 -230.965 177.912 13.2035 -329.769 181.225 74.4727 302.34 -121.227 PRESSAVG: 706350 15.141 25.9401 -60.0048 25.9401 -2.0833 35.3867 -60.0048 35.3867 44.5647 GPRESSAVG: 706350 18.4398 31.3315 -60.1299 32.01 -12.1542 43.6576 -62.7759 34.2427 49.8771 ENERGY: 706350 2889.6644 12470.4024 6510.0134 236.9400 -120648.7540 1240.0461 0.0000 0.0000 31868.8248 -65432.8629 310.3338 -65213.4803 -65203.4328 310.2270 -204.0525 -169.4219 460061.2731 19.2075 18.7209 LDB: TIME 5788.94 LOAD: AVG 2.57255 MAX 2.68629 PROXIES: TOTAL 426 MAXPE 7 MAXPATCH 8 None 0.656622 LDB: TIME 5788.95 LOAD: AVG 2.57255 MAX 2.62358 PROXIES: TOTAL 446 MAXPE 9 MAXPATCH 9 Refine 0.656622 PRESSURE: 706400 105.888 -252.396 20.1542 -252.396 497.399 370.451 20.1542 370.451 302.901 GPRESSURE: 706400 196.117 -261.086 22.417 -237.905 415.297 258.15 23.763 291.854 338.655 PRESSAVG: 706400 1.33386 -36.0883 -23.5711 -36.0883 32.0758 -2.05712 -23.5711 -2.05712 -26.1107 GPRESSAVG: 706400 -0.348396 -46.6498 -17.362 -36.3517 36.8175 -6.30288 -28.9476 -1.51802 -31.9444 ENERGY: 706400 2869.1377 12572.0475 6531.4079 264.0707 -121199.6715 1537.3781 0.0000 0.0000 32044.5814 -65381.0483 312.0453 -65161.4580 -65152.1225 311.0396 302.0626 316.6901 458331.5534 2.4330 1.5083 PRESSURE: 706450 -585.253 -91.4665 210.318 -91.4665 227.216 195.983 210.318 195.983 -416.235 GPRESSURE: 706450 -545.786 -88.8252 186.608 117.428 195.653 99.2175 137.814 162.156 -323.441 PRESSAVG: 706450 -8.76616 1.33107 31.392 1.33107 64.058 77.6396 31.392 77.6396 -34.2263 GPRESSAVG: 706450 -7.105 0.933134 27.4532 0.983377 60.3183 62.182 27.8092 86.0667 -32.9001 ENERGY: 706450 2878.7517 12608.4929 6513.5808 258.7779 -120482.2357 1147.9843 0.0000 0.0000 31769.0907 -65305.5573 309.3627 -65084.1602 -65080.8457 311.1886 -258.0906 -224.5248 459698.2819 7.0218 6.7711 PRESSURE: 706500 -184.479 -166.789 24.3746 -166.789 -151.403 189.074 24.3746 189.074 9.49197 GPRESSURE: 706500 -200.796 -201.653 -38.2003 -55.8273 -73.8177 178.496 -97.9603 155.125 5.32792 PRESSAVG: 706500 -30.7317 -16.8041 -50.6341 -16.8041 -24.456 49.0369 -50.6341 49.0369 51.4972 GPRESSAVG: 706500 -31.7042 -10.4301 -43.5281 -9.97114 -23.5677 54.0268 -58.5016 68.4062 51.2665 TIMING: 706500 CPU: 5785.56, 0.0281045/step Wall: 5785.56, 0.0281045/step, 0.35521 hours remaining, 81586 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: 706500 2867.1735 12505.5221 6543.2430 251.9829 -120783.1803 1307.0403 0.0000 0.0000 32034.0415 -65274.1771 311.9427 -65050.6589 -65056.7699 310.6089 -108.7967 -89.7620 458708.1268 -1.2302 -1.3351 PRESSURE: 706550 390.5 33.4329 -178.654 33.4329 -316.426 -1.63715 -178.654 -1.63715 -225.695 GPRESSURE: 706550 388.118 61.5132 -222.247 83.1203 -294.708 -39.2075 -77.5895 44.5011 -171.552 PRESSAVG: 706550 42.0175 -8.68738 9.82882 -8.68738 28.2164 67.9489 9.82882 67.9489 -97.3119 GPRESSAVG: 706550 39.4698 -13.4203 -2.90735 -17.0481 34.3349 65.0349 20.9676 52.762 -101.081 ENERGY: 706550 2900.5504 12496.9022 6566.7162 264.5641 -120842.8381 1316.0923 0.0000 0.0000 31927.8360 -65370.1769 310.9085 -65149.7291 -65144.1019 310.5680 -50.5402 -26.0475 458488.9485 -9.0260 -9.0921 PRESSURE: 706600 807.37 -256.824 82.4317 -256.824 394.997 -241.319 82.4317 -241.319 65.3012 GPRESSURE: 706600 893.915 -363.748 -42.5847 -247.96 325.471 -161.374 -102.231 -238.34 148.925 PRESSAVG: 706600 116.341 -104.755 -45.9598 -104.755 34.421 37.5496 -45.9598 37.5496 -61.7224 GPRESSAVG: 706600 121.079 -100.593 -33.5122 -108.675 28.3783 46.1219 -58.0849 36.592 -57.5423 ENERGY: 706600 2883.9741 12489.9783 6521.1608 254.7396 -121070.6798 1556.9832 0.0000 0.0000 31956.5310 -65407.3128 311.1879 -65182.4824 -65193.8661 311.0476 422.5559 456.1037 457445.5171 29.6800 30.6385 PRESSURE: 706650 24.3336 326.082 -51.2924 326.082 200.124 -151.239 -51.2924 -151.239 -306.33 GPRESSURE: 706650 -3.59043 330.249 1.45382 318.908 120.413 -68.6963 2.34477 -170.821 -95.5339 PRESSAVG: 706650 30.8106 -17.7627 -6.1812 -17.7627 1.71543 73.2547 -6.1812 73.2547 -55.5208 GPRESSAVG: 706650 33.1503 -20.374 -11.9927 -16.4421 -0.844019 77.0877 3.34961 81.7837 -55.3288 ENERGY: 706650 2856.8319 12466.1004 6541.7870 265.9479 -120706.1660 1455.7401 0.0000 0.0000 31780.2153 -65339.5433 309.4710 -65116.5297 -65122.7897 310.8616 -27.2907 7.0961 458557.6466 -7.6649 -7.6742 PRESSURE: 706700 -142.349 -235.754 22.2729 -235.754 -287.302 186.037 22.2729 186.037 -355.107 GPRESSURE: 706700 -234.352 -301.707 1.00504 -273.054 -169.059 182.803 -59.9843 22.3543 -306.195 PRESSAVG: 706700 -13.9865 30.3643 -8.82421 30.3643 14.2175 27.6707 -8.82421 27.6707 20.0378 GPRESSAVG: 706700 -19.3937 28.1946 -7.04517 26.1346 10.7079 11.8369 -5.15323 27.4924 26.7342 ENERGY: 706700 2951.0634 12488.6164 6539.9563 265.9977 -120681.7927 1206.9634 0.0000 0.0000 31888.7434 -65340.4521 310.5278 -65114.0188 -65134.3967 310.2880 -261.5856 -236.5354 458783.3839 6.7563 6.0161 PRESSURE: 706750 -110.258 -5.04014 191.13 -5.04014 72.9937 -294.919 191.13 -294.919 -204.589 GPRESSURE: 706750 -6.19642 31.1689 189.83 -179.58 87.3854 -201.315 94.847 -230.991 -232.228 PRESSAVG: 706750 -52.6908 -63.3027 -60.1517 -63.3027 -48.9555 124.067 -60.1517 124.067 -76.1351 GPRESSAVG: 706750 -52.1065 -74.5141 -60.8424 -69.7451 -43.8758 137.033 -57.4551 126.115 -85.4212 ENERGY: 706750 2887.1514 12506.8389 6514.9483 266.9197 -120416.8737 1188.3259 0.0000 0.0000 31815.9096 -65236.7800 309.8186 -65009.7475 -65029.3155 310.4809 -80.6177 -50.3462 457895.7320 -59.2605 -60.4678 PRESSURE: 706800 -586.111 -156.028 14.6871 -156.028 -91.5883 72.7524 14.6871 72.7524 181.74 GPRESSURE: 706800 -547.9 -107.773 -93.7013 -42.0878 -10.9756 95.9414 93.9798 -34.3249 181.649 PRESSAVG: 706800 -80.5441 -81.4591 -21.1644 -81.4591 31.0319 34.6696 -21.1644 34.6696 11.3086 GPRESSAVG: 706800 -76.6349 -77.8994 -13.2555 -74.5536 26.7727 29.863 -30.0347 36.918 15.0554 ENERGY: 706800 2950.8189 12376.9153 6534.0910 281.8925 -120722.3358 1288.7472 0.0000 0.0000 31928.9185 -65360.9523 310.9190 -65137.8767 -65141.3817 310.1630 -165.3199 -125.7423 457065.3770 -12.7345 -11.6023 PRESSURE: 706850 390.935 -94.9072 658.971 -94.9072 13.3423 -89.7533 658.971 -89.7533 250.338 GPRESSURE: 706850 228.574 -116.886 596.3 37.4862 182.632 -180.37 455.257 -20.1217 315.061 PRESSAVG: 706850 57.1128 41.9404 41.4489 41.9404 83.798 7.45396 41.4489 7.45396 108.206 GPRESSAVG: 706850 51.8895 43.3078 31.4524 44.8758 93.413 12.8055 40.5962 -0.0440868 104.718 ENERGY: 706850 2888.0054 12453.4117 6556.0355 243.9267 -120820.1622 1408.2784 0.0000 0.0000 31740.6518 -65529.8528 309.0857 -65305.1094 -65316.4508 310.2405 218.2051 242.0892 457560.3846 83.0388 83.3401 PRESSURE: 706900 41.8259 88.2456 -376.146 88.2456 -438.08 88.528 -376.146 88.528 204.167 GPRESSURE: 706900 130.872 81.7627 -142.254 154.545 -385.871 87.2427 -306.719 27.6354 125.395 PRESSAVG: 706900 -70.796 -11.2871 28.1766 -11.2871 -50.6311 -54.0168 28.1766 -54.0168 -67.9406 GPRESSAVG: 706900 -73.6385 -7.49867 37.4837 -7.26857 -51.0334 -71.5198 19.563 -45.3389 -65.4873 ENERGY: 706900 2856.2659 12506.9777 6566.9101 242.5429 -120698.9202 1237.6160 0.0000 0.0000 31779.8450 -65508.7626 309.4674 -65286.6449 -65287.8341 309.8280 -64.0290 -43.2013 457738.8134 -63.1226 -63.3864 PRESSURE: 706950 150.755 185.63 0.588373 185.63 73.1003 -118.746 0.588373 -118.746 355.058 GPRESSURE: 706950 109.224 103.269 12.2287 192.726 122.035 -110.869 -84.5743 -99.1619 421.134 PRESSAVG: 706950 -9.83289 105.675 118.874 105.675 -39.4414 -1.5311 118.874 -1.5311 33.8309 GPRESSAVG: 706950 -6.48963 97.652 111.895 104.33 -51.5621 13.5864 125.796 -9.14165 43.9107 ENERGY: 706950 2938.7113 12326.7959 6537.6180 269.4050 -120865.9178 1418.1274 0.0000 0.0000 31849.3707 -65525.8894 310.1444 -65306.6488 -65298.2285 309.1480 192.9710 217.4643 457198.4697 -5.1478 -4.7137 PRESSURE: 707000 -32.7916 -56.4696 -89.9129 -56.4696 135.874 -174.094 -89.9129 -174.094 -51.2334 GPRESSURE: 707000 -89.4674 -104.481 -67.9249 156.305 234.831 -71.5122 -298.236 -159.035 -62.877 PRESSAVG: 707000 20.1585 -38.6023 61.2192 -38.6023 -49.6886 -22.8196 61.2192 -22.8196 -20.2239 GPRESSAVG: 707000 16.2758 -33.8608 65.0605 -40.3065 -46.3962 -22.5261 48.3408 -21.9436 -27.909 TIMING: 707000 CPU: 5799.74, 0.0283526/step Wall: 5799.74, 0.0283526/step, 0.354407 hours remaining, 81767 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: 707000 2880.1085 12404.7317 6586.2203 271.4502 -120659.8181 1346.8875 0.0000 0.0000 31648.2048 -65522.2151 308.1855 -65301.6218 -65302.2374 308.7159 17.2828 27.4954 458222.1708 -16.5846 -19.3431 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 707000 WRITING COORDINATES TO DCD FILE AT STEP 707000 WRITING COORDINATES TO RESTART FILE AT STEP 707000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 707000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 707050 -368.299 -69.9464 134.375 -69.9464 -388.228 72.4365 134.375 72.4365 -208.65 GPRESSURE: 707050 -285.454 -94.5246 193.238 -134.23 -375.07 65.3357 89.8336 0.920991 -144.93 PRESSAVG: 707050 -154.512 27.1554 100.752 27.1554 -40.7448 -47.8138 100.752 -47.8138 -19.9323 GPRESSAVG: 707050 -144.51 27.9727 92.3487 17.3314 -38.8947 -47.2203 104.254 -43.2025 -22.8926 ENERGY: 707050 2897.7733 12577.4635 6537.5907 248.0969 -120864.6933 1339.1860 0.0000 0.0000 31630.5612 -65634.0217 308.0137 -65409.2118 -65423.1832 308.8790 -321.7260 -268.4847 458521.5351 -71.7298 -68.7658 PRESSURE: 707100 334.565 -100.617 -273.674 -100.617 527.747 25.9227 -273.674 25.9227 152.051 GPRESSURE: 707100 323.403 -97.1897 -224.514 -125.49 486.115 -69.4255 -393.354 139.319 292.597 PRESSAVG: 707100 79.6013 -71.8783 88.151 -71.8783 14.576 28.9333 88.151 28.9333 -103.998 GPRESSAVG: 707100 71.8357 -77.7867 97.8159 -65.6628 16.5103 19.0399 80.3248 17.8515 -92.1755 ENERGY: 707100 2846.6952 12462.9440 6553.9331 270.5888 -121581.6706 1741.2699 0.0000 0.0000 32070.5234 -65635.7161 312.2980 -65418.0534 -65410.1709 310.0165 338.1211 367.3719 457282.0914 -3.2735 -1.2765 PRESSURE: 707150 296.804 -385.598 -69.7699 -385.598 -322.094 -173.292 -69.7699 -173.292 22.3287 GPRESSURE: 707150 324.553 -367.002 -3.69272 -375.011 -279.566 -94.5431 -164.317 -20.6661 -14.0239 PRESSAVG: 707150 -5.09675 -160.014 30.5553 -160.014 56.5053 -49.6051 30.5553 -49.6051 54.1161 GPRESSAVG: 707150 -5.38538 -144.148 25.2108 -168.231 58.9 -53.1095 37.4369 -41.3624 56.1075 ENERGY: 707150 2863.9263 12498.7423 6521.8337 269.0296 -120788.3188 1314.8988 0.0000 0.0000 31570.0184 -65749.8697 307.4241 -65532.8751 -65521.8483 310.0690 -0.9872 10.3212 458087.1087 35.1749 36.5407 PRESSURE: 707200 -551.945 140.001 110.883 140.001 -286.112 153.727 110.883 153.727 -399.606 GPRESSURE: 707200 -593.581 139.844 176.563 151.594 -334.001 61.0335 61.7402 74.9391 -239.271 PRESSAVG: 707200 51.1826 -31.4717 37.1389 -31.4717 13.5138 83.5933 37.1389 83.5933 129.467 GPRESSAVG: 707200 56.6126 -31.9886 45.8232 -19.2446 16.6838 78.8073 36.84 85.5919 124.196 ENERGY: 707200 2937.4401 12445.4348 6601.5601 269.7455 -121079.7034 1389.7677 0.0000 0.0000 31635.6657 -65800.0895 308.0634 -65577.8748 -65587.4561 308.8630 -412.5545 -388.9511 458549.6869 64.7212 65.8307 PRESSURE: 707250 208.784 -33.2316 39.8215 -33.2316 121.107 -308.525 39.8215 -308.525 -11.7347 GPRESSURE: 707250 175.204 -101.081 59.6549 -204.628 97.1068 -353.58 134.076 -285.552 96.8907 PRESSAVG: 707250 -62.8371 -129.829 125.906 -129.829 -31.9661 -124.53 125.906 -124.53 -134.59 GPRESSAVG: 707250 -62.1586 -135.987 119.37 -134.632 -31.0127 -108.871 137.661 -132.403 -128.936 ENERGY: 707250 2806.6036 12477.6528 6555.7169 281.7731 -121075.3618 1474.6367 0.0000 0.0000 31718.0739 -65760.9047 308.8659 -65539.8162 -65545.2783 308.5406 106.0520 123.0671 459947.1835 -76.4645 -74.0357 PRESSURE: 707300 68.2988 388.34 102.699 388.34 -4.33187 166.049 102.699 166.049 208.683 GPRESSURE: 707300 144.02 537.603 212.839 267.184 3.03932 102.397 159.92 125.187 204.391 PRESSAVG: 707300 14.2839 35.3496 66.4398 35.3496 10.1195 -36.5548 66.4398 -36.5548 38.0445 GPRESSAVG: 707300 18.1754 40.9479 64.7074 28.7499 4.49642 -54.7828 63.6784 -31.509 34.5572 ENERGY: 707300 2883.2017 12428.3683 6553.9415 268.9085 -121163.0303 1535.5958 0.0000 0.0000 31639.6213 -65853.3931 308.1019 -65630.4376 -65641.2315 308.9989 90.8834 117.1500 459639.7823 20.8160 19.0764 PRESSURE: 707350 382.186 -114.749 -124.192 -114.749 -55.7904 -210.811 -124.192 -210.811 172.814 GPRESSURE: 707350 447.328 -148.332 -146.094 -2.46055 -87.8979 -164.604 -62.3261 -249.661 224.729 PRESSAVG: 707350 73.566 9.46686 -68.5193 9.46686 36.7341 89.8592 -68.5193 89.8592 21.4453 GPRESSAVG: 707350 74.68 5.82151 -73.3544 15.6148 31.1139 101.606 -67.8498 85.8919 26.3067 ENERGY: 707350 2804.9359 12414.3785 6528.3879 261.7897 -121261.6434 1681.4814 0.0000 0.0000 31703.4804 -65867.1897 308.7237 -65648.8924 -65644.7337 307.8550 166.4034 194.7198 460052.1632 43.9151 44.0335 PRESSURE: 707400 -453.727 -25.5854 -193.927 -25.5854 -116.848 -290.108 -193.927 -290.108 -442.804 GPRESSURE: 707400 -281.798 19.9226 -85.684 -63.5284 -173.349 -366.561 -256.831 -199.266 -516.525 PRESSAVG: 707400 -61.1602 -77.9012 -59.6936 -77.9012 85.0526 -16.2675 -59.6936 -16.2675 -78.9301 GPRESSAVG: 707400 -55.4898 -78.4662 -57.7467 -73.1367 86.2597 -5.62765 -59.9698 -17.2749 -86.7785 ENERGY: 707400 2843.1835 12434.9841 6581.2457 263.0475 -121117.7502 1569.3523 0.0000 0.0000 31731.5383 -65694.3987 308.9970 -65473.6263 -65478.1044 309.5625 -337.7932 -323.8908 460911.7588 -18.3459 -18.6695 PRESSURE: 707450 -56.7269 229.099 -106.324 229.099 3.94421 -72.8612 -106.324 -72.8612 -110.6 GPRESSURE: 707450 33.7721 176.602 -92.0994 138.049 20.1265 -175.04 -32.0072 -49.9459 -147.757 PRESSAVG: 707450 46.9864 -79.1606 8.27674 -79.1606 39.719 -135.432 8.27674 -135.432 16.212 GPRESSAVG: 707450 46.2251 -80.9753 18.278 -88.4505 42.6488 -148.047 7.08523 -136.441 14.8892 ENERGY: 707450 2929.9818 12543.3442 6524.0467 261.6417 -120902.7537 1394.4371 0.0000 0.0000 31616.7511 -65632.5510 307.8792 -65407.8498 -65428.2371 309.4310 -54.4609 -31.2862 459975.6004 34.3058 34.5877 PRESSURE: 707500 -126.952 -67.3651 145.856 -67.3651 -29.3863 -70.2963 145.856 -70.2963 -87.081 GPRESSURE: 707500 -286.647 -102.951 192.159 -13.7585 145.843 -35.2197 114.376 -31.8158 -60.0924 PRESSAVG: 707500 34.168 -210.079 -128.706 -210.079 -121.883 -4.62727 -128.706 -4.62727 24.1142 GPRESSAVG: 707500 21.4307 -208.923 -135.471 -206.725 -123.809 -5.24336 -121.964 0.879498 32.1637 TIMING: 707500 CPU: 5814.03, 0.0285891/step Wall: 5814.03, 0.0285891/step, 0.353393 hours remaining, 81588 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: 707500 2870.1078 12435.9037 6561.2201 252.4223 -120944.3255 1474.7324 0.0000 0.0000 31670.5924 -65679.3469 308.4035 -65456.7175 -65466.7490 308.6948 -81.1396 -66.9652 460641.0842 -21.2002 -23.4048 PRESSURE: 707550 -141.083 -45.1208 -119.62 -45.1208 -104.772 151.292 -119.62 151.292 450.33 GPRESSURE: 707550 -137.37 -51.977 -114.276 -31.1354 26.5165 238.192 -92.5566 90.7201 434.962 PRESSAVG: 707550 -22.9841 54.7549 -32.0162 54.7549 -2.35179 -14.6406 -32.0162 -14.6406 127.787 GPRESSAVG: 707550 -25.1449 53.7016 -35.1968 64.0092 1.00594 -18.5386 -33.5174 -13.7845 129.68 ENERGY: 707550 2919.5083 12509.1886 6550.8825 279.1789 -121465.9027 1683.3297 0.0000 0.0000 31953.9679 -65569.8467 311.1630 -65346.9704 -65355.0628 310.8274 68.1586 108.0363 458252.7814 34.1505 35.1804 PRESSURE: 707600 210.989 190.348 -220.676 190.348 213.284 187.668 -220.676 187.668 227.759 GPRESSURE: 707600 215.195 148.828 -71.2465 59.806 223.462 165.226 -118.946 122.74 271.389 PRESSAVG: 707600 -1.74008 -108.809 -107.893 -108.809 15.2645 -35.4945 -107.893 -35.4945 68.7177 GPRESSAVG: 707600 -2.01041 -106.21 -107.037 -119.214 11.4476 -24.3173 -93.5428 -44.4564 69.0071 ENERGY: 707600 2798.7847 12336.3063 6605.8959 267.4900 -120791.4693 1279.6251 0.0000 0.0000 31905.0113 -65598.3561 310.6862 -65379.5232 -65370.0796 310.2830 217.3439 236.6817 458432.4491 27.4140 26.1481 PRESSURE: 707650 -219.315 -295.081 45.2523 -295.081 -81.216 205.528 45.2523 205.528 -213.6 GPRESSURE: 707650 -194.802 -251.848 109.707 -48.6493 -59.0788 185.427 -115.022 60.0016 -153.895 PRESSAVG: 707650 -2.79299 29.5857 -66.0146 29.5857 65.6749 50.564 -66.0146 50.564 64.2931 GPRESSAVG: 707650 -3.42797 25.3884 -62.3509 34.8132 76.9174 38.4923 -72.9105 58.8572 50.1035 ENERGY: 707650 2903.1126 12426.8608 6490.8062 266.8983 -120986.4405 1382.7929 0.0000 0.0000 31914.1225 -65601.8472 310.7749 -65382.6139 -65377.2330 309.5183 -171.3769 -135.9252 458341.8649 42.3917 41.1976 PRESSURE: 707700 38.0973 227.555 -76.3917 227.555 199.873 -67.6414 -76.3917 -67.6414 -142.516 GPRESSURE: 707700 112.009 130.547 -175.24 283.586 119.868 89.505 -80.0774 -94.2262 -90.2021 PRESSAVG: 707700 -52.5773 6.79269 45.0293 6.79269 96.9427 88.9055 45.0293 88.9055 -0.330302 GPRESSAVG: 707700 -47.0394 12.5429 45.3412 -1.67478 82.7398 84.5387 26.0439 88.4552 8.77855 ENERGY: 707700 2923.9521 12360.9724 6546.0483 263.1116 -121215.7899 1624.2007 0.0000 0.0000 31865.3427 -65632.1622 310.2999 -65412.0993 -65407.6814 310.1730 31.8182 47.2250 458400.0178 14.6784 14.8263 PRESSURE: 707750 168.076 30.4723 -154.82 30.4723 -253.802 -136.826 -154.82 -136.826 -214.307 GPRESSURE: 707750 74.4572 35.1668 -229.728 -121.221 -5.86336 -53.1135 -41.3609 -138.321 -264.051 PRESSAVG: 707750 -28.0764 38.453 -23.1981 38.453 14.1763 -34.0974 -23.1981 -34.0974 97.995 GPRESSAVG: 707750 -39.9394 40.6157 -29.4155 39.6908 20.3326 -26.4073 -10.1971 -28.8286 94.5737 ENERGY: 707750 2901.8077 12458.4447 6579.8040 261.8834 -121095.0563 1469.1431 0.0000 0.0000 31742.2218 -65681.7516 309.1010 -65459.2641 -65465.4773 309.8018 -100.0111 -65.1523 458225.9971 28.0316 24.9890 PRESSURE: 707800 52.3078 -72.7455 66.8673 -72.7455 92.758 -56.8695 66.8673 -56.8695 97.3699 GPRESSURE: 707800 164.318 1.09081 -6.03355 -209.327 47.8007 -94.7489 76.4594 -122.842 147.349 PRESSAVG: 707800 -23.2212 -14.2223 -72.0754 -14.2223 37.8461 -75.611 -72.0754 -75.611 -41.2829 GPRESSAVG: 707800 -20.3664 -12.5794 -67.3049 -14.6123 24.5696 -81.6657 -80.2678 -75.4806 -38.2485 ENERGY: 707800 2807.8126 12581.0980 6566.2108 278.1468 -120991.9639 1388.7648 0.0000 0.0000 31715.9329 -65653.9981 308.8450 -65429.0293 -65445.4163 309.1689 80.8119 119.8224 459083.3444 -8.8860 -11.3484 PRESSURE: 707850 222.389 40.4159 -32.235 40.4159 -120.361 -31.8559 -32.235 -31.8559 409.786 GPRESSURE: 707850 255.929 -25.0169 -56.978 161.894 31.3413 -85.3173 157.791 -39.7682 323.139 PRESSAVG: 707850 -50.4563 46.7162 -15.3489 46.7162 -65.1672 -76.2806 -15.3489 -76.2806 -45.5687 GPRESSAVG: 707850 -47.7915 41.0061 -14.3983 56.8864 -69.2496 -80.6886 -0.517209 -79.1006 -40.397 ENERGY: 707850 2853.4313 12532.5791 6549.0563 254.6388 -121163.5849 1555.4950 0.0000 0.0000 31850.5311 -65567.8533 310.1557 -65348.1241 -65344.4326 308.7906 170.6046 203.4696 459343.4105 -53.7307 -52.4794 PRESSURE: 707900 524.276 -70.3547 35.8024 -70.3547 30.4887 -65.1519 35.8024 -65.1519 -235.467 GPRESSURE: 707900 477.236 -48.2459 24.2958 -41.8587 123.715 -8.67924 210.56 -158.16 -200.173 PRESSAVG: 707900 21.9107 -6.98589 51.2789 -6.98589 -37.5632 -105.456 51.2789 -105.456 -27.8968 GPRESSAVG: 707900 15.6212 1.26562 53.0066 -25.4376 -29.4785 -97.4946 51.6651 -109.824 -35.2541 ENERGY: 707900 2923.2699 12444.1933 6531.4803 269.7609 -121294.9136 1833.4959 0.0000 0.0000 31616.0757 -65676.6376 307.8726 -65454.7316 -65460.6659 309.9515 106.4324 133.5927 459987.2625 -14.5164 -16.3704 PRESSURE: 707950 480.527 -189.747 29.6533 -189.747 -298.011 -120.281 29.6533 -120.281 63.9788 GPRESSURE: 707950 489.337 -254.881 206.631 -39.1411 -221.774 -70.7266 205.411 -171.734 92.2655 PRESSAVG: 707950 -46.9857 81.9404 40.4626 81.9404 74.4264 -10.6395 40.4626 -10.6395 0.759083 GPRESSAVG: 707950 -50.5593 80.1885 33.455 80.4566 67.9558 -22.602 37.7564 1.25552 4.49034 ENERGY: 707950 2806.2175 12396.5767 6589.1637 260.3030 -121353.7598 1726.9794 0.0000 0.0000 31980.1753 -65594.3442 311.4182 -65380.0151 -65353.5648 309.0495 82.1649 119.9431 459116.3546 9.3999 7.2956 WRITING COORDINATES TO DCD FILE AT STEP 708000 WRITING COORDINATES TO RESTART FILE AT STEP 708000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 708000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 708000 -116.454 -272.922 -98.5427 -272.922 498.669 -131.714 -98.5427 -131.714 624.41 GPRESSURE: 708000 33.5646 -315.42 -148.473 -217.164 463.731 -221.154 -69.5069 -131.699 590.802 PRESSAVG: 708000 102.588 95.1676 57.5805 95.1676 -42.1401 46.9599 57.5805 46.9599 99.0748 GPRESSAVG: 708000 108.31 89.7414 50.4628 108.408 -42.2588 53.4508 68.8249 43.6871 94.9957 TIMING: 708000 CPU: 5828.49, 0.0289133/step Wall: 5828.49, 0.0289133/step, 0.353385 hours remaining, 81728 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: 708000 2808.6579 12359.9699 6508.0979 261.4287 -120963.5020 1365.3916 0.0000 0.0000 31999.4150 -65660.5410 311.6055 -65444.0437 -65428.8306 310.1370 335.5417 362.6991 459263.2952 53.1742 53.6824 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 708000 PRESSURE: 708050 -1.52465 -1.12292 133.73 -1.12292 -154.845 -289.493 133.73 -289.493 -53.0033 GPRESSURE: 708050 49.1403 -35.4309 -58.9481 -25.1762 -91.4518 -151.131 224.149 -205.141 -94.3001 PRESSAVG: 708050 -29.8608 -80.0655 17.3191 -80.0655 -10.2987 -64.2358 17.3191 -64.2358 -19.4461 GPRESSAVG: 708050 -28.0009 -70.7916 22.1219 -80.53 -8.70263 -60.2631 5.92454 -58.9496 -22.4523 ENERGY: 708050 2918.2627 12361.5027 6510.2413 287.9064 -121192.1606 1562.7463 0.0000 0.0000 31786.5158 -65764.9855 309.5323 -65543.1777 -65542.9791 310.0326 -69.7911 -45.5372 459705.5417 -19.8685 -19.7186 PRESSURE: 708100 -100.563 92.8041 52.9135 92.8041 300.831 163.209 52.9135 163.209 269.327 GPRESSURE: 708100 -77.1565 -3.70998 64.0262 174.532 269.935 232.947 167.768 162.822 322.286 PRESSAVG: 708100 -108.34 -24.4114 68.1314 -24.4114 -12.4985 5.45441 68.1314 5.45441 63.127 GPRESSAVG: 708100 -105.968 -26.7751 61.4127 -19.9023 -18.4072 1.78576 75.3569 8.53579 66.9152 ENERGY: 708100 2924.4209 12545.9174 6489.9852 281.6563 -121297.0648 1657.6965 0.0000 0.0000 31672.1109 -65725.2776 308.4183 -65501.9410 -65507.3482 308.7563 156.5314 171.6883 459969.9054 -19.2371 -19.1534 PRESSURE: 708150 70.7203 239.863 -15.5845 239.863 204.461 412.575 -15.5845 412.575 47.0954 GPRESSURE: 708150 17.9415 232.654 25.0556 342.31 244.56 311.073 65.7548 344.137 161.937 PRESSAVG: 708150 3.19337 63.8155 -80.8733 63.8155 -114.857 -5.92528 -80.8733 -5.92528 -51.0729 GPRESSAVG: 708150 0.714483 59.2464 -64.0939 60.4376 -115.486 10.9992 -83.8868 -17.8985 -45.7478 ENERGY: 708150 2912.4385 12578.9773 6516.3123 268.5543 -121101.2120 1562.8550 0.0000 0.0000 31750.6641 -65511.4104 309.1832 -65290.1948 -65286.7445 310.0533 107.4255 141.4795 459707.3572 -54.2454 -53.5064 PRESSURE: 708200 465.279 -291.853 362.12 -291.853 -491.21 -242.871 362.12 -242.871 361.343 GPRESSURE: 708200 456.936 -160.158 453.677 -298.474 -302.026 -194.415 366.368 -352.339 251.363 PRESSAVG: 708200 42.0766 64.6992 92.7659 64.6992 36.9212 -27.6721 92.7659 -27.6721 -69.1394 GPRESSAVG: 708200 45.3311 66.6367 83.5073 68.1135 48.3605 -36.395 92.592 -14.0535 -79.4874 ENERGY: 708200 2841.9696 12583.0855 6543.5557 278.5725 -120932.5488 1566.1198 0.0000 0.0000 31667.6943 -65451.5514 308.3753 -65232.1644 -65223.3095 309.1901 111.8040 135.4246 459169.1055 3.2861 4.7347 PRESSURE: 708250 294.358 -219.287 -145.283 -219.287 122.787 -67.1091 -145.283 -67.1091 42.925 GPRESSURE: 708250 253.604 -228.382 -139.459 -113.702 34.9701 -19.6049 -178.726 -86.259 169.715 PRESSAVG: 708250 158.392 -17.1295 -35.0022 -17.1295 34.0689 -78.0699 -35.0022 -78.0699 7.85627 GPRESSAVG: 708250 162.084 -11.0455 -23.8121 -18.951 19.9492 -80.2 -37.5701 -78.4623 13.3726 ENERGY: 708250 2894.4557 12639.2913 6518.0896 286.7904 -121145.2583 1574.0453 0.0000 0.0000 31707.5879 -65524.9981 308.7637 -65304.3177 -65299.1580 310.0999 153.3566 152.7628 458636.8622 66.7723 65.1352 PRESSURE: 708300 -58.2919 265.223 -57.4591 265.223 -179.624 128.794 -57.4591 128.794 173.084 GPRESSURE: 708300 -5.52629 141.987 -47.1497 378.217 -262.396 197.261 -19.7814 75.2716 224.119 PRESSAVG: 708300 -3.71691 4.78051 -47.1505 4.78051 35.9279 33.6777 -47.1505 33.6777 -72.7027 GPRESSAVG: 708300 -8.89707 -5.22078 -51.594 13.3038 38.274 50.4124 -48.3261 31.4707 -78.7467 ENERGY: 708300 2875.2328 12522.2028 6522.7052 273.2447 -120936.7325 1513.0280 0.0000 0.0000 31825.0092 -65405.3099 309.9072 -65181.6112 -65187.2949 310.4787 -21.6106 -14.6010 459065.1006 -13.4973 -16.4566 PRESSURE: 708350 -120.644 178.25 246.061 178.25 337.917 -42.1721 246.061 -42.1721 356.4 GPRESSURE: 708350 -88.3743 239.445 319.864 230.175 262.685 29.6228 164.891 -116.849 424.635 PRESSAVG: 708350 -42.5893 47.2859 60.9028 47.2859 7.57277 16.8589 60.9028 16.8589 -23.2072 GPRESSAVG: 708350 -46.8906 49.4451 60.6998 46.8801 6.21526 -2.8883 63.6921 18.6902 -13.3378 ENERGY: 708350 2854.4177 12588.0603 6584.9569 268.6575 -120865.5538 1382.0512 0.0000 0.0000 31780.6840 -65406.7262 309.4755 -65183.3724 -65188.8960 310.3201 191.2246 199.6486 459555.2457 -19.4079 -18.0044 PRESSURE: 708400 206.599 -208.347 95.5252 -208.347 -16.2047 -94.537 95.5252 -94.537 -52.4085 GPRESSURE: 708400 214.358 -97.8729 142.644 -39.5999 -6.16788 -82.696 -128.844 -125.877 -20.7795 PRESSAVG: 708400 51.8756 16.615 152.261 16.615 14.907 31.4949 152.261 31.4949 9.96384 GPRESSAVG: 708400 54.8193 28.977 145.993 15.6166 19.0401 45.0324 148.353 39.6595 10.1035 ENERGY: 708400 2869.3792 12391.6096 6480.8780 258.1341 -120833.9757 1499.5008 0.0000 0.0000 31843.0255 -65491.4485 310.0826 -65268.0215 -65273.1673 310.5945 45.9951 62.4701 458715.1083 25.5821 27.9877 PRESSURE: 708450 512.826 -13.2416 176.845 -13.2416 114.126 -76.7356 176.845 -76.7356 -62.7487 GPRESSURE: 708450 490.561 -266.773 129.727 100.796 214.657 -57.0854 325.533 -138.747 -57.6672 PRESSAVG: 708450 -41.7341 3.4139 19.6888 3.4139 15.9901 83.4434 19.6888 83.4434 -64.7424 GPRESSAVG: 708450 -34.2185 -10.7383 23.7435 -1.65554 14.4219 84.1708 22.78 81.8108 -66.9473 ENERGY: 708450 2849.6580 12444.1308 6495.4773 287.9279 -121228.3218 1657.5863 0.0000 0.0000 31968.9721 -65524.5693 311.3091 -65302.6374 -65301.4417 309.8526 188.0679 215.8505 458225.4271 -30.1622 -28.9146 PRESSURE: 708500 256.874 -100.715 164.982 -100.715 -330.973 15.2729 164.982 15.2729 350.004 GPRESSURE: 708500 252.225 87.7479 179.058 29.1179 -160.497 62.3273 216.411 -57.8288 243.801 PRESSAVG: 708500 62.383 121.765 141.548 121.765 30.2968 -37.4029 141.548 -37.4029 36.7203 GPRESSAVG: 708500 60.4894 128.589 142.715 128.092 27.8559 -38.5182 144.289 -42.1415 34.5855 TIMING: 708500 CPU: 5842.79, 0.0285875/step Wall: 5842.79, 0.0285875/step, 0.345432 hours remaining, 81596 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: 708500 2843.9749 12483.5133 6517.6979 265.7664 -121017.1644 1490.0509 0.0000 0.0000 31681.2545 -65734.9065 308.5073 -65510.0227 -65520.7648 310.0658 91.9685 111.8429 458738.5910 43.1333 40.9769 PRESSURE: 708550 692.933 -68.3049 -49.9915 -68.3049 385.816 -139.485 -49.9915 -139.485 160.014 GPRESSURE: 708550 661.321 -113.197 4.79384 -12.9776 419.893 -203.034 -147.67 -163.531 227.479 PRESSAVG: 708550 58.8431 126.12 79.3693 126.12 -40.78 50.2344 79.3693 50.2344 31.8203 GPRESSAVG: 708550 46.9697 124.848 83.3189 129.037 -30.8926 47.3626 81.6013 58.6391 30.2171 ENERGY: 708550 2812.6785 12482.5642 6600.3637 254.0842 -121415.5476 1751.8506 0.0000 0.0000 31853.5663 -65660.4400 310.1853 -65442.2790 -65430.4390 309.8784 412.9213 436.2311 458091.3292 16.6278 15.4314 PRESSURE: 708600 150.044 13.1295 38.4211 13.1295 -446.429 -63.1865 38.4211 -63.1865 220.905 GPRESSURE: 708600 229.275 -153.774 4.34441 70.5941 -389.335 -168.067 30.1507 47.9636 213.578 PRESSAVG: 708600 19.7393 48.8204 34.043 48.8204 -30.5705 100.49 34.043 100.49 -53.534 GPRESSAVG: 708600 30.064 41.316 33.5028 45.9858 -43.1459 107.068 36.3368 86.1656 -49.8428 ENERGY: 708600 2855.3459 12551.2376 6516.2721 267.2387 -121274.8243 1611.7906 0.0000 0.0000 31830.6492 -65642.2902 309.9621 -65418.4525 -65428.1196 310.0410 -25.1600 17.8393 458281.9017 -21.4550 -20.9749 PRESSURE: 708650 238.161 38.3929 195.171 38.3929 526.383 60.7237 195.171 60.7237 -436.686 GPRESSURE: 708650 276.638 -65.5225 61.9287 258.485 578.781 62.6185 75.7408 143.798 -446.019 PRESSAVG: 708650 -17.6722 33.6043 47.0976 33.6043 -19.741 84.8783 47.0976 84.8783 -42.7421 GPRESSAVG: 708650 -19.6444 26.8177 52.6974 38.3639 -15.7152 80.5921 42.6775 98.5188 -43.4446 ENERGY: 708650 2883.4442 12529.3896 6504.0202 262.7502 -121332.1826 1510.3525 0.0000 0.0000 32023.2523 -65618.9736 311.8376 -65396.2580 -65401.1931 310.4021 109.2862 136.4667 458013.4024 -26.7184 -26.2681 PRESSURE: 708700 18.9541 72.0798 -315.506 72.0798 116.928 91.7189 -315.506 91.7189 -154.803 GPRESSURE: 708700 18.8254 168.776 -318.791 -122.062 64.841 33.4665 -154.916 193.664 -9.28714 PRESSAVG: 708700 -16.672 26.9891 47.9621 26.9891 3.09857 25.108 47.9621 25.108 1.69426 GPRESSAVG: 708700 -13.7657 35.1247 44.8286 24.5991 5.56959 31.4135 50.3405 14.702 -0.165122 ENERGY: 708700 2843.8208 12416.5691 6516.1852 272.8812 -121007.8905 1329.4880 0.0000 0.0000 31989.0666 -65639.8797 311.5047 -65418.1960 -65416.9469 310.4786 -6.3070 24.7931 458660.4030 -3.9597 -2.7871 PRESSURE: 708750 -166.435 -34.9333 -29.3768 -34.9333 -267.018 330.628 -29.3768 330.628 302.688 GPRESSURE: 708750 -225.011 71.458 -64.033 52.1951 -184.677 240.798 39.3297 271.302 344.413 PRESSAVG: 708750 -8.1109 90.6043 -11.4482 90.6043 4.64767 60.3407 -11.4482 60.3407 -11.3669 GPRESSAVG: 708750 -9.78692 94.0821 -5.96547 85.2682 0.835714 44.7687 -15.6021 64.5921 -15.2887 ENERGY: 708750 2921.2577 12304.0088 6449.3403 265.7386 -120930.6528 1360.2897 0.0000 0.0000 31972.9863 -65657.0314 311.3482 -65439.0363 -65424.9608 310.1186 -43.5885 -21.7585 459649.6882 -4.9434 -8.0800 PRESSURE: 708800 -291.494 -310.616 199.87 -310.616 -170.224 -122.766 199.87 -122.766 181.103 GPRESSURE: 708800 -246.909 -173.351 207.298 -190.918 -54.3011 -101.737 157.247 -146.78 77.1631 PRESSAVG: 708800 57.0799 -40.4272 54.3527 -40.4272 76.6667 -73.2471 54.3527 -73.2471 64.8647 GPRESSAVG: 708800 47.5666 -32.3263 57.0636 -37.2522 90.7639 -66.0379 54.0222 -74.3898 61.0534 ENERGY: 708800 2933.4499 12347.1779 6498.2336 269.1803 -121105.6396 1477.6440 0.0000 0.0000 31918.3695 -65661.5844 310.8163 -65440.2632 -65438.5387 309.3967 -93.5383 -74.6824 459648.1339 66.2038 66.4613 PRESSURE: 708850 318.53 55.1823 -313.598 55.1823 136.765 -216.786 -313.598 -216.786 9.53794 GPRESSURE: 708850 301.497 -43.2147 -132.547 -50.7745 26.0521 -194.112 -248.546 -194.689 192.613 PRESSAVG: 708850 -102.123 113.913 -81.1262 113.913 -20.148 -25.8926 -81.1262 -25.8926 -67.1223 GPRESSAVG: 708850 -93.9259 113.005 -89.4718 116.873 -29.6093 -24.6032 -77.9947 -19.8047 -61.7362 ENERGY: 708850 2876.5177 12463.1672 6511.7881 258.6494 -121127.9678 1499.1548 0.0000 0.0000 31856.9034 -65661.7871 310.2178 -65440.9859 -65442.0789 309.1573 154.9443 173.3871 458724.8281 -63.1312 -61.7571 PRESSURE: 708900 115.363 160.343 19.8123 160.343 527.817 269.417 19.8123 269.417 191.162 GPRESSURE: 708900 117.364 104.958 -3.8848 133.856 548.453 225.061 97.0936 140.27 265.952 PRESSAVG: 708900 39.4847 -34.2174 92.3048 -34.2174 148.149 5.63446 92.3048 5.63446 78.2138 GPRESSAVG: 708900 36.5429 -45.9214 92.9911 -33.0259 146.104 -4.65527 88.5389 0.680479 78.7271 ENERGY: 708900 2957.8228 12476.6829 6548.9043 259.9462 -120847.2873 1457.8344 0.0000 0.0000 31659.6523 -65486.4444 308.2970 -65269.1707 -65257.1091 309.2180 278.1140 310.5896 459505.7264 88.6160 87.1246 PRESSURE: 708950 -142.492 -35.0631 -76.0439 -35.0631 -46.3618 -64.3695 -76.0439 -64.3695 -207.785 GPRESSURE: 708950 -125.442 5.82699 -25.4699 10.4204 68.7856 41.6678 -131.477 -47.2245 -229.196 PRESSAVG: 708950 -96.1418 -59.9752 -103.547 -59.9752 -36.7248 -34.8211 -103.547 -34.8211 6.86547 GPRESSAVG: 708950 -89.6039 -56.0586 -101.081 -73.7269 -34.5647 -25.4629 -113.702 -33.2724 -5.44953 ENERGY: 708950 2910.8838 12463.2327 6501.6957 271.8009 -120766.2963 1282.5870 0.0000 0.0000 31807.7966 -65528.2996 309.7396 -65306.5044 -65309.4469 309.3777 -132.2128 -95.2842 459755.0491 -42.0004 -43.2060 WRITING COORDINATES TO DCD FILE AT STEP 709000 WRITING COORDINATES TO RESTART FILE AT STEP 709000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 709000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 709000 79.484 -42.7775 -217.387 -42.7775 54.0376 49.8623 -217.387 49.8623 -134.197 GPRESSURE: 709000 -47.721 -52.9425 -33.8342 49.0424 199.879 79.6916 -210.518 53.1192 -66.1618 PRESSAVG: 709000 55.7303 120.062 17.5177 120.062 147.891 12.3514 17.5177 12.3514 29.5993 GPRESSAVG: 709000 48.0853 125.964 19.1376 126.703 151.324 12.3948 30.8861 10.7997 27.8328 TIMING: 709000 CPU: 5856.91, 0.0282458/step Wall: 5856.91, 0.0282458/step, 0.337381 hours remaining, 81720 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: 709000 2897.6616 12552.0593 6537.0780 241.6632 -121200.0535 1500.8191 0.0000 0.0000 31904.5370 -65566.2353 310.6816 -65343.8084 -65345.8103 310.1752 -0.2252 28.6655 458840.1624 77.7402 75.7472 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 709000 PRESSURE: 709050 -7.40754 274.57 0.857513 274.57 -135.284 -45.8219 0.857513 -45.8219 -81.8742 GPRESSURE: 709050 23.2492 263.004 136.872 266.919 -84.9353 -40.4879 54.2493 -69.9651 -88.1553 PRESSAVG: 709050 -41.8929 104.891 104.36 104.891 -35.6584 -45.6122 104.36 -45.6122 -75.7056 GPRESSAVG: 709050 -42.6073 94.0209 113.015 112.85 -40.971 -55.8064 87.668 -33.2935 -64.2632 ENERGY: 709050 2864.1002 12508.1389 6501.2220 269.3303 -121158.0624 1388.1929 0.0000 0.0000 31913.9542 -65713.1240 310.7733 -65491.3718 -65489.8490 309.9683 -74.8553 -49.9471 459497.8104 -51.0856 -49.2805 PRESSURE: 709100 260.057 129.482 369.492 129.482 339.1 78.0813 369.492 78.0813 -14.192 GPRESSURE: 709100 273.461 94.9888 464.741 233.978 420.559 129.32 268.357 -143.212 -51.8177 PRESSAVG: 709100 54.2213 49.0458 -24.4491 49.0458 3.03632 89.1154 -24.4491 89.1154 15.7431 GPRESSAVG: 709100 57.6955 41.1949 -25.5841 50.7817 7.61633 98.5633 -11.4277 80.8098 7.22728 ENERGY: 709100 2915.5471 12367.2995 6552.0398 273.2995 -121477.8616 1656.2238 0.0000 0.0000 31899.1742 -65814.2777 310.6294 -65590.2636 -65600.7028 309.9454 194.9885 214.0673 458648.3613 24.3336 24.1797 PRESSURE: 709150 -21.5231 147.563 522.717 147.563 155.4 -37.2051 522.717 -37.2051 235.613 GPRESSURE: 709150 176.562 119.354 465.356 51.8354 82.0078 15.8445 555.816 -16.792 173.487 PRESSAVG: 709150 55.0652 -74.0595 135.066 -74.0595 17.2352 146.713 135.066 146.713 58.1961 GPRESSAVG: 709150 62.315 -57.8986 136.489 -82.0084 14.9303 147.245 132.111 140.995 55.5116 ENERGY: 709150 2850.4747 12552.0461 6576.7438 274.7258 -121203.2488 1301.6516 0.0000 0.0000 31959.6888 -65687.9179 311.2187 -65471.8945 -65450.8936 310.7126 123.1634 144.0189 458164.5034 43.4988 44.2523 PRESSURE: 709200 341.972 -30.5205 -289.188 -30.5205 -310.031 -77.0398 -289.188 -77.0398 23.6926 GPRESSURE: 709200 277.901 50.7508 -292.86 -130.201 -250.03 -95.1477 -310.27 -323.057 75.0694 PRESSAVG: 709200 -7.7182 37.6758 39.1439 37.6758 96.5198 157.935 39.1439 157.935 -83.0819 GPRESSAVG: 709200 -10.0606 35.3265 29.7262 35.752 94.2092 149.686 34.8139 159.615 -79.1 ENERGY: 709200 2844.7419 12478.7976 6553.1078 240.8580 -121074.7872 1477.5148 0.0000 0.0000 31812.4026 -65667.3644 309.7844 -65445.9014 -65447.4633 310.0132 18.5444 34.3135 459493.3959 1.9065 1.6829 PRESSURE: 709250 378.893 -518.858 300.662 -518.858 -301.852 -52.5992 300.662 -52.5992 17.8569 GPRESSURE: 709250 368.332 -387.095 216.003 -378.978 -178.842 133.509 226.993 -11.762 -21.0243 PRESSAVG: 709250 -20.8597 5.0557 -66.741 5.0557 83.3687 -5.27739 -66.741 -5.27739 41.1332 GPRESSAVG: 709250 -20.2005 4.25597 -60.775 16.5885 88.925 7.43161 -76.0499 -8.17362 40.3348 ENERGY: 709250 2878.8583 12446.2015 6553.3095 270.9384 -120926.2040 1376.6313 0.0000 0.0000 31937.9935 -65462.2715 311.0074 -65240.6955 -65242.2278 310.2605 31.6326 56.1553 460043.9691 34.5474 36.3531 PRESSURE: 709300 -137.121 101.405 137.088 101.405 -176.042 -48.1281 137.088 -48.1281 36.0549 GPRESSURE: 709300 -13.1104 78.8571 20.1584 9.46222 -207.561 53.7514 182.936 -27.3125 66.333 PRESSAVG: 709300 -91.388 -73.931 -60.7106 -73.931 -72.5829 103.578 -60.7106 103.578 -36.7019 GPRESSAVG: 709300 -80.4222 -69.9128 -69.5599 -86.8881 -70.4409 108.585 -56.345 109.885 -41.1761 ENERGY: 709300 2863.6015 12486.2659 6550.5588 257.6511 -120922.7671 1525.1152 0.0000 0.0000 31836.2615 -65403.3131 310.0167 -65182.2456 -65180.5474 310.0147 -92.3696 -51.4460 460177.2453 -66.8909 -64.0131 PRESSURE: 709350 438.096 264.933 -194.296 264.933 393.727 39.9697 -194.296 39.9697 -98.7045 GPRESSURE: 709350 293.492 202.432 -105.932 172.98 486.762 107.986 -261.736 118.689 7.48398 PRESSAVG: 709350 -65.1689 -24.4714 13.7657 -24.4714 -26.9547 63.7093 13.7657 63.7093 21.663 GPRESSAVG: 709350 -65.128 -28.3393 22.6258 -16.5765 -37.3377 49.7364 14.0414 66.977 37.4572 ENERGY: 709350 2906.6405 12415.2440 6581.0194 259.8486 -121079.1097 1638.7066 0.0000 0.0000 31897.6773 -65379.9732 310.6148 -65158.0224 -65157.9527 311.1258 244.3730 262.5796 459609.1153 -23.4869 -21.6695 PRESSURE: 709400 -207.021 31.8417 253.896 31.8417 -556.11 271.019 253.896 271.019 216.151 GPRESSURE: 709400 -131.894 99.4866 189.856 114.379 -460.534 281.127 201.726 165.207 111.595 PRESSAVG: 709400 -27.8722 16.3609 -3.72956 16.3609 33.438 167.188 -3.72956 167.188 17.7494 GPRESSAVG: 709400 -27.8029 24.0197 -6.71788 10.9627 47.1683 169.67 -0.927751 168.639 2.25022 ENERGY: 709400 2890.1698 12521.0480 6554.7375 262.8776 -121003.7256 1459.5973 0.0000 0.0000 31851.3859 -65463.9095 310.1640 -65238.4191 -65247.3038 310.7423 -182.3265 -160.2777 460080.9834 7.7717 7.2052 PRESSURE: 709450 -145.21 36.663 4.6615 36.663 236.426 129.214 4.6615 129.214 61.503 GPRESSURE: 709450 -71.8705 10.5226 117.8 51.2966 77.7083 128.491 17.5193 -9.80057 212.705 PRESSAVG: 709450 82.5077 5.61316 -26.1322 5.61316 -62.5786 88.4867 -26.1322 88.4867 -17.207 GPRESSAVG: 709450 95.1411 -0.902911 -28.0696 1.80695 -68.6206 86.2749 -29.1795 78.9372 -16.2756 ENERGY: 709450 2908.6261 12501.9096 6537.1335 262.4689 -121099.2427 1419.5509 0.0000 0.0000 31838.4379 -65631.1158 310.0379 -65406.6536 -65411.7418 310.3502 50.9062 72.8476 459730.7908 0.9074 3.4150 PRESSURE: 709500 -160.078 301.955 0.977442 301.955 78.8958 3.35945 0.977442 3.35945 -77.8994 GPRESSURE: 709500 -184.594 265.38 13.2419 328.206 113.208 6.47917 -32.8063 6.69902 -26.0308 PRESSAVG: 709500 -100.148 47.5337 5.51294 47.5337 69.6333 131.895 5.51294 131.895 -38.3874 GPRESSAVG: 709500 -110.272 36.9029 -8.32988 61.7469 71.7609 135.566 17.8346 127.715 -25.7616 TIMING: 709500 CPU: 5871.08, 0.0283487/step Wall: 5871.08, 0.0283487/step, 0.334673 hours remaining, 81620 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: 709500 2902.2402 12457.5135 6492.7198 261.8265 -121178.7992 1595.0026 0.0000 0.0000 31864.3447 -65605.1519 310.2902 -65388.4088 -65368.1384 309.6344 -53.0273 -32.4722 459832.2379 -22.9674 -21.4243 PRESSURE: 709550 58.3775 -129.195 -388.244 -129.195 453.895 -189.618 -388.244 -189.618 302.627 GPRESSURE: 709550 154.712 -45.8423 -359.894 -227.335 457.877 -111.457 -507.501 -119.163 244.134 PRESSAVG: 709550 36.3874 28.5461 -118.42 28.5461 19.6605 -19.1437 -118.42 -19.1437 13.9995 GPRESSAVG: 709550 42.7953 41.6171 -105.439 22.0797 22.8142 -5.05837 -125.465 -23.3588 4.83 ENERGY: 709550 2859.9980 12583.7252 6532.8290 252.6719 -121289.4580 1776.2654 0.0000 0.0000 31705.8078 -65578.1605 308.7464 -65352.7736 -65366.6239 310.4478 271.6330 285.5745 459562.1456 23.3491 23.4798 PRESSURE: 709600 -52.4541 -45.2049 -139.312 -45.2049 -74.1883 150.208 -139.312 150.208 86.5368 GPRESSURE: 709600 -104.565 -158.399 -81.6904 158.789 57.0935 -43.379 -65.5667 148.731 82.16 PRESSAVG: 709600 2.62598 39.143 -22.8132 39.143 48.676 64.3192 -22.8132 64.3192 48.8953 GPRESSAVG: 709600 -2.64362 30.5859 -26.0057 39.3053 51.0143 52.6683 -23.4372 77.057 52.6373 ENERGY: 709600 2878.9296 12559.3885 6506.9227 260.9123 -121210.1444 1622.7127 0.0000 0.0000 31858.5183 -65522.7604 310.2335 -65300.9881 -65300.7807 310.9967 -13.3685 11.5629 459759.5530 33.3991 33.6693 PRESSURE: 709650 429.844 6.14187 -98.089 6.14187 599.688 223.558 -98.089 223.558 217.97 GPRESSURE: 709650 540.488 9.12629 -208.823 -110.942 545.235 129.092 -180.537 113.708 268.351 PRESSAVG: 709650 -48.6769 48.43 2.30706 48.43 -52.462 61.6856 2.30706 61.6856 -28.5018 GPRESSAVG: 709650 -49.5036 47.7027 -7.25702 44.55 -52.4196 55.0939 12.6899 62.9514 -33.3911 ENERGY: 709650 2896.9444 12450.9249 6474.3593 253.3252 -120953.3024 1592.6223 0.0000 0.0000 31738.1843 -65546.9420 309.0617 -65320.1537 -65337.1053 310.3202 415.8341 451.3578 460740.1856 -43.2136 -45.1047 PRESSURE: 709700 -60.4621 -41.5764 127.307 -41.5764 -468.52 -153.224 127.307 -153.224 -44.3405 GPRESSURE: 709700 -0.674772 -58.2978 31.9372 -152.403 -429.715 -160.41 61.2081 -86.0384 -113.046 PRESSAVG: 709700 40.1117 -174.609 -10.0971 -174.609 22.2257 66.2992 -10.0971 66.2992 142.142 GPRESSAVG: 709700 35.281 -172.25 -6.03899 -173.776 12.3791 80.8673 -20.4961 62.3288 146.553 ENERGY: 709700 2912.1808 12369.6802 6498.9938 275.9623 -121356.5654 1753.0316 0.0000 0.0000 32066.0318 -65480.6849 312.2542 -65261.1874 -65252.7384 310.0875 -191.1075 -181.1453 459794.7802 68.1598 64.7376 PRESSURE: 709750 -180.707 196.014 -318.841 196.014 -150.857 40.1759 -318.841 40.1759 447.683 GPRESSURE: 709750 -130.485 255.276 -241.899 90.9684 -86.8997 43.8119 -153.308 14.2652 405.956 PRESSAVG: 709750 -11.0522 32.4031 45.0999 32.4031 4.74955 -135.664 45.0999 -135.664 62.015 GPRESSAVG: 709750 -17.8349 36.7676 48.8713 39.4022 15.7863 -132.235 50.4068 -134.45 59.9167 ENERGY: 709750 2904.8530 12423.8838 6556.6940 276.4922 -120924.2868 1448.7375 0.0000 0.0000 31837.8030 -65475.8232 310.0318 -65253.5682 -65253.1559 310.2445 38.7062 62.8571 460533.0630 18.5708 19.2893 PRESSURE: 709800 -277.896 116.999 66.6783 116.999 -303.885 -46.1069 66.6783 -46.1069 -453.057 GPRESSURE: 709800 -227.253 148.473 -32.1629 151.137 -294.647 -97.9849 -11.6505 -118.292 -483.342 PRESSAVG: 709800 -31.1712 13.1231 -60.9517 13.1231 -49.2519 -12.7222 -60.9517 -12.7222 -121.828 GPRESSAVG: 709800 -20.438 13.3686 -61.3388 14.3702 -55.4729 -22.5125 -67.7635 -6.84818 -126.008 ENERGY: 709800 2931.8841 12476.9596 6495.1195 263.8115 -120821.4369 1229.3290 0.0000 0.0000 32031.0834 -65393.2498 311.9139 -65168.1521 -65180.7953 310.6126 -344.9459 -335.0806 459510.4462 -67.4169 -67.3063 PRESSURE: 709850 -57.9015 119.097 -178.751 119.097 282.426 -37.7053 -178.751 -37.7053 307.569 GPRESSURE: 709850 -7.51985 207.577 -207.674 140.263 321.554 -29.4881 -64.8797 62.6575 297.34 PRESSAVG: 709850 80.9444 4.75698 -49.324 4.75698 99.5242 -27.2654 -49.324 -27.2654 112.87 GPRESSAVG: 709850 78.4482 -0.345672 -49.4531 5.26113 105.326 -15.7691 -45.7307 -40.7557 113.176 ENERGY: 709850 2941.9448 12486.0162 6517.0785 262.4451 -121080.7680 1478.3791 0.0000 0.0000 31926.5877 -65468.3167 310.8963 -65245.5815 -65245.1034 311.4019 177.3647 203.7914 457810.1971 97.7794 98.9835 PRESSURE: 709900 -451.065 139.587 208.653 139.587 172.803 -271.53 208.653 -271.53 -488.939 GPRESSURE: 709900 -444.197 160.041 129.501 140.05 240.186 -146.148 371.284 -226.846 -530.989 PRESSAVG: 709900 37.9153 -55.7954 46.6368 -55.7954 22.2896 -28.4116 46.6368 -28.4116 -49.2371 GPRESSAVG: 709900 35.0193 -52.1096 53.2744 -49.5309 15.6842 -43.9232 43.2157 -12.1609 -49.8622 ENERGY: 709900 2919.8183 12445.0510 6453.9082 247.8796 -120764.6766 1195.5485 0.0000 0.0000 31914.9725 -65587.4984 310.7832 -65364.5883 -65370.2505 310.0283 -255.7335 -245.0002 458359.6183 3.6559 0.2804 PRESSURE: 709950 -475.232 6.29319 -96.2645 6.29319 -42.2772 308.315 -96.2645 308.315 -36.3973 GPRESSURE: 709950 -261.743 20.6384 -3.95637 -55.3446 -69.3227 270.482 -147.97 216.196 -73.8997 PRESSAVG: 709950 32.288 76.1759 -64.5582 76.1759 -92.3136 122.021 -64.5582 122.021 -11.6892 GPRESSAVG: 709950 28.7924 71.0604 -71.6055 74.8191 -86.1299 129.209 -48.552 113.577 -12.2444 ENERGY: 709950 2861.4760 12483.0959 6564.0166 258.3286 -120824.8071 1451.4768 0.0000 0.0000 31579.9546 -65626.4585 307.5209 -65402.3607 -65416.0895 309.8251 -184.6355 -134.9883 459249.0567 -23.9049 -23.1940 WRITING COORDINATES TO DCD FILE AT STEP 710000 WRITING COORDINATES TO RESTART FILE AT STEP 710000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 710000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 710000 316.346 32.6009 76.9498 32.6009 117.558 304.513 76.9498 304.513 -294.323 GPRESSURE: 710000 344.875 109.534 73.2067 109.253 28.2862 337.736 52.9786 303.892 -187.411 PRESSAVG: 710000 76.3913 9.61131 70.4411 9.61131 101.38 31.4529 70.4411 31.4529 58.2499 GPRESSAVG: 710000 80.2593 29.9864 84.1888 17.0249 99.8315 22.7273 49.5207 22.5774 64.6303 TIMING: 710000 CPU: 5885.29, 0.0284151/step Wall: 5885.29, 0.0284151/step, 0.331509 hours remaining, 81739 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: 710000 2900.5144 12350.6796 6592.5066 262.2050 -120922.5156 1539.2094 0.0000 0.0000 31766.8440 -65510.5565 309.3408 -65291.6557 -65285.3357 309.5380 46.5270 61.9170 459282.6026 78.6737 81.5737 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 710000 PRESSURE: 710050 200.932 -192.604 129.044 -192.604 -665.836 -4.43252 129.044 -4.43252 -55.9129 GPRESSURE: 710050 150.525 -82.5946 102.134 -177.505 -509.059 8.25519 24.7178 97.4065 -80.2606 PRESSAVG: 710050 -50.7547 16.0652 -43.708 16.0652 -58.1331 63.4205 -43.708 63.4205 -73.8739 GPRESSAVG: 710050 -52.6749 22.4566 -53.8583 12.9133 -58.878 66.9257 -34.9278 62.6688 -74.8234 ENERGY: 710050 2828.2577 12492.0930 6513.9238 255.8480 -120873.5144 1471.2761 0.0000 0.0000 31791.4872 -65520.6286 309.5807 -65300.4915 -65301.8958 309.1100 -173.6056 -146.2647 459825.9922 -60.9206 -62.1254 PRESSURE: 710100 -231.2 -39.5422 -188.671 -39.5422 362.048 -14.6333 -188.671 -14.6333 270.374 GPRESSURE: 710100 -89.9279 25.4567 -28.4146 -131.636 266.056 -42.5687 -123.873 -8.73175 309.789 PRESSAVG: 710100 9.23944 -40.202 26.4725 -40.202 0.0195436 -29.5188 26.4725 -29.5188 -5.3718 GPRESSAVG: 710100 8.47799 -52.6627 31.9985 -35.9371 -1.67293 -27.5092 26.4693 -33.3708 -4.05212 ENERGY: 710100 2858.6323 12486.5628 6562.4739 240.0273 -120808.5784 1454.0092 0.0000 0.0000 31746.1954 -65460.6775 309.1397 -65239.0760 -65245.4818 310.0017 133.7408 161.9722 459628.7306 1.2957 0.9176 PRESSURE: 710150 -164.638 -36.4154 30.5758 -36.4154 -230.035 -115.748 30.5758 -115.748 -96.01 GPRESSURE: 710150 -178.145 -90.9329 -141.411 -4.81321 -194.153 -214.624 -41.8783 -142.079 -76.0419 PRESSAVG: 710150 51.0459 62.0288 88.3379 62.0288 78.2539 52.0192 88.3379 52.0192 51.9101 GPRESSAVG: 710150 47.5919 71.7854 82.0456 59.8901 80.1235 49.5789 94.1233 49.8361 52.7048 ENERGY: 710150 2810.7896 12489.1881 6574.5113 291.2112 -120838.9711 1462.0271 0.0000 0.0000 31731.2161 -65480.0277 308.9938 -65255.8418 -65272.3104 309.8682 -163.5610 -149.4466 459993.2382 60.4033 60.1400 PRESSURE: 710200 289.196 -79.5408 -283.569 -79.5408 163.46 -112.914 -283.569 -112.914 -236.786 GPRESSURE: 710200 320.142 -122.222 -228.048 -115.864 94.2276 -176.525 -277.67 -51.9493 -150.096 PRESSAVG: 710200 16.7556 -59.9052 -102.457 -59.9052 -85.2129 61.5275 -102.457 61.5275 -29.0003 GPRESSAVG: 710200 23.2209 -66.5144 -105.747 -57.0772 -91.5905 69.1219 -99.599 65.899 -26.4496 ENERGY: 710200 2863.3510 12358.2498 6573.4016 265.4901 -120855.4083 1525.0297 0.0000 0.0000 31831.5096 -65438.3765 309.9705 -65218.1428 -65216.7957 310.2981 71.9564 88.0910 459770.2708 -32.4859 -31.6064 PRESSURE: 710250 -252.092 258.248 174.466 258.248 73.1762 -54.7704 174.466 -54.7704 490.831 GPRESSURE: 710250 -170.979 279.466 140.183 198.153 93.7402 -107.133 132.505 -3.73937 492.852 PRESSAVG: 710250 -59.8825 -32.7623 -53.1011 -32.7623 -30.5247 -113.82 -53.1011 -113.82 113.236 GPRESSAVG: 710250 -58.4091 -34.8429 -44.8207 -42.5224 -24.6641 -105.475 -59.2325 -110.718 112.14 ENERGY: 710250 2811.7605 12406.8371 6557.2595 258.3616 -120875.5950 1599.6774 0.0000 0.0000 31864.1780 -65377.5208 310.2886 -65157.1969 -65152.5887 309.6563 103.9720 138.5377 459527.3172 7.6096 9.6890 PRESSURE: 710300 -506.611 -38.7901 129.969 -38.7901 -44.9179 -25.4632 129.969 -25.4632 -254.699 GPRESSURE: 710300 -556.974 34.6599 -41.6909 -0.546685 60.8809 -134.816 125.054 -101.593 -191.431 PRESSAVG: 710300 36.553 91.8194 27.7861 91.8194 45.4736 17.8742 27.7861 17.8742 6.21503 GPRESSAVG: 710300 31.1135 87.8549 23.2718 104.027 47.5661 3.5437 35.9419 27.5948 14.8485 ENERGY: 710300 2848.4852 12421.9959 6511.9626 266.8083 -120475.4511 1199.0982 0.0000 0.0000 31890.9304 -65336.1705 310.5491 -65113.8399 -65113.6503 310.5288 -268.7429 -229.1746 459738.6015 29.4139 31.1760 PRESSURE: 710350 -310.869 -196.704 -47.1108 -196.704 178.269 100.292 -47.1108 100.292 -72.483 GPRESSURE: 710350 -188.87 -165.93 123.782 -258.613 133.642 -56.6528 32.568 258.7 -56.1258 PRESSAVG: 710350 -25.2511 -94.1615 -62.7339 -94.1615 -40.934 6.92692 -62.7339 6.92692 36.9045 GPRESSAVG: 710350 -20.4171 -87.2449 -56.4428 -101.754 -39.4833 4.96237 -71.1235 0.697479 33.2735 ENERGY: 710350 2870.1168 12377.9434 6521.8510 245.1383 -120776.3315 1436.1769 0.0000 0.0000 31981.8769 -65343.2282 311.4347 -65123.7509 -65112.5616 310.9481 -68.3608 -37.1179 459722.5327 -9.7602 -8.8757 LDB: TIME 5902.83 LOAD: AVG 2.57015 MAX 2.66726 PROXIES: TOTAL 426 MAXPE 7 MAXPATCH 8 None 0.652466 LDB: TIME 5902.83 LOAD: AVG 2.57015 MAX 2.61608 PROXIES: TOTAL 446 MAXPE 9 MAXPATCH 9 Refine 0.652466 PRESSURE: 710400 -140.141 154.333 104.195 154.333 -370.025 140.198 104.195 140.198 641.908 GPRESSURE: 710400 -149.842 206.927 134.852 91.8496 -234.308 34.706 139.99 155.102 567.581 PRESSAVG: 710400 -24.1506 -39.2089 -25.0881 -39.2089 37.0765 131.774 -25.0881 131.774 -17.8485 GPRESSAVG: 710400 -24.5856 -42.3819 -23.5037 -39.5051 40.2137 124.789 -12.0123 130.934 -21.5302 ENERGY: 710400 2879.0217 12432.5455 6562.3252 244.5330 -121165.9116 1621.7144 0.0000 0.0000 32035.7683 -65390.0036 311.9595 -65168.5679 -65161.2484 311.0738 43.9139 61.1437 458680.7958 -1.6409 -1.9674 PRESSURE: 710450 -677.787 75.4765 239.698 75.4765 239.037 9.0148 239.698 9.0148 -449.874 GPRESSURE: 710450 -725.118 82.4094 222.673 113.362 251.259 -127.451 196.897 -92.3846 -276.773 PRESSAVG: 710450 21.7441 109.135 10.7765 109.135 66.0213 -51.06 10.7765 -51.06 34.5138 GPRESSAVG: 710450 24.2023 103.368 0.307407 112.233 60.0759 -48.4739 0.431048 -56.9803 40.2997 ENERGY: 710450 2818.2044 12473.8895 6559.6603 261.9629 -120623.8191 1234.6441 0.0000 0.0000 32035.6941 -65239.7639 311.9588 -65017.6954 -65016.8655 311.5925 -296.2077 -250.2106 459603.5719 40.7597 41.5260 PRESSURE: 710500 128.296 -370.295 89.7613 -370.295 -303.527 83.2096 89.7613 83.2096 -89.3012 GPRESSURE: 710500 104.184 -235.087 238.483 -283.649 -173.498 167.235 74.2089 143.55 -124.869 PRESSAVG: 710500 -83.7223 -28.8892 -21.6442 -28.8892 141.047 71.5094 -21.6442 71.5094 -8.40156 GPRESSAVG: 710500 -84.818 -16.8598 -20.9554 -35.4421 139.341 80.061 -15.1908 81.4695 -8.73207 TIMING: 710500 CPU: 5899.47, 0.0283531/step Wall: 5899.47, 0.0283531/step, 0.326848 hours remaining, 81662 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: 710500 2855.6191 12407.8692 6601.1532 266.0497 -120671.9977 1382.2096 0.0000 0.0000 31780.0351 -65379.0617 309.4692 -65155.4954 -65156.8872 310.6885 -88.1775 -64.7278 458981.4202 16.3076 15.2638 PRESSURE: 710550 381.764 182.834 65.6009 182.834 -82.4294 -174.319 65.6009 -174.319 271.717 GPRESSURE: 710550 390.035 157.42 156.414 63.3919 -47.9006 -14.5676 18.0301 -80.9661 284.494 PRESSAVG: 710550 -26.9028 31.9259 21.8937 31.9259 -101.82 -7.49514 21.8937 -7.49514 130.659 GPRESSAVG: 710550 -21.259 35.6117 21.9165 29.1775 -97.7308 -2.71086 18.943 -5.16173 130.039 ENERGY: 710550 2889.0569 12350.5390 6579.9828 267.1910 -120907.4522 1323.2894 0.0000 0.0000 31929.5048 -65567.8884 310.9247 -65346.0914 -65342.9688 309.2048 190.3506 208.8763 457850.0347 0.6453 3.6832 PRESSURE: 710600 -509.393 -48.1947 26.5919 -48.1947 67.0355 -22.533 26.5919 -22.533 386.063 GPRESSURE: 710600 -427.917 34.36 -42.523 -138.084 101.867 -72.0007 46.8627 -11.6444 323.712 PRESSAVG: 710600 91.1859 92.3223 97.2282 92.3223 -52.7191 -75.8729 97.2282 -75.8729 43.9541 GPRESSAVG: 710600 88.1366 78.6095 96.122 93.1688 -51.4802 -79.5543 90.7095 -74.8061 42.9907 ENERGY: 710600 2886.1092 12278.2115 6537.4317 262.3779 -121047.2885 1400.5185 0.0000 0.0000 31996.8656 -65685.7742 311.5807 -65467.3172 -65453.4534 310.1912 -18.7650 -0.7791 457645.2688 27.4736 26.5490 PRESSURE: 710650 -4.67903 -124.324 -210.89 -124.324 226.969 37.9562 -210.89 37.9562 658.1 GPRESSURE: 710650 -54.7301 -111.438 -165.099 -128.462 263.96 65.4435 -238.909 116.869 717.831 PRESSAVG: 710650 -41.8025 14.5375 -32.3692 14.5375 -48.8839 104.576 -32.3692 104.576 14.7382 GPRESSAVG: 710650 -39.1981 27.9149 -30.2205 13.959 -44.471 110.156 -23.6823 95.8257 8.62339 ENERGY: 710650 2820.6676 12429.3227 6501.2280 252.4392 -120781.8033 1387.5724 0.0000 0.0000 31641.2586 -65749.3149 308.1178 -65530.1832 -65524.6345 308.9524 293.4635 309.0203 458202.4366 -25.3161 -25.0153 PRESSURE: 710700 -107.838 -191.246 -29.3446 -191.246 88.746 21.6457 -29.3446 21.6457 32.6747 GPRESSURE: 710700 27.2446 -56.438 -37.9351 -156.364 95.3992 -72.2136 -82.5644 0.799484 -21.5803 PRESSAVG: 710700 -23.1244 21.5324 89.1987 21.5324 -19.6308 4.60531 89.1987 4.60531 -81.1145 GPRESSAVG: 710700 -22.8623 15.2333 74.0283 17.4839 -26.0117 -3.15661 99.7662 3.08667 -73.9669 ENERGY: 710700 2880.8028 12338.6987 6568.4179 273.2844 -120878.5092 1359.4908 0.0000 0.0000 31605.1059 -65852.7087 307.7658 -65633.6955 -65627.3226 308.1260 4.5276 33.6878 457460.2898 -41.2899 -40.9470 PRESSURE: 710750 -411.17 133.701 317.06 133.701 154.064 85.6146 317.06 85.6146 285.367 GPRESSURE: 710750 -385.19 94.3341 281.021 141.355 277.199 104.783 101.091 160.697 221.352 PRESSAVG: 710750 95.6157 -63.2857 -29.9954 -63.2857 96.902 68.8359 -29.9954 68.8359 -44.6533 GPRESSAVG: 710750 92.4376 -71.1317 -10.267 -60.2252 101.372 72.163 -55.4492 69.03 -48.8665 ENERGY: 710750 2867.4345 12444.8906 6519.0267 273.9314 -120831.5391 1236.0548 0.0000 0.0000 31826.2622 -65663.9390 309.9194 -65442.4532 -65448.7727 309.2407 9.4202 37.7873 457295.2080 49.2881 48.3144 PRESSURE: 710800 -572.734 34.0974 -258.067 34.0974 -71.7796 -219.962 -258.067 -219.962 -378.925 GPRESSURE: 710800 -499.76 74.0489 -231.098 10.6838 -185.626 -303.43 -174.473 -270.863 -286.873 PRESSAVG: 710800 -72.4244 79.6218 -36.9147 79.6218 -39.7628 63.05 -36.9147 63.05 -74.7687 GPRESSAVG: 710800 -77.659 76.7514 -38.125 73.9934 -44.6263 47.2166 -17.9874 69.4153 -65.9867 ENERGY: 710800 2925.5973 12405.1767 6582.8083 253.1957 -120646.5399 1144.5747 0.0000 0.0000 31635.1226 -65700.0647 308.0581 -65480.7809 -65476.4643 309.4642 -341.1461 -324.0861 458169.4552 -62.3186 -62.7573 PRESSURE: 710850 223.095 94.6898 160.89 94.6898 -356.832 -373.097 160.89 -373.097 -116.175 GPRESSURE: 710850 307.225 -41.751 146.499 114.724 -345.146 -445.29 94.1571 -214.625 -86.0196 PRESSAVG: 710850 65.7667 112.421 41.676 112.421 -127.376 -115.009 41.676 -115.009 6.08555 GPRESSAVG: 710850 64.5131 106.722 40.3072 111.202 -133.539 -111.762 37.3746 -114.442 15.097 ENERGY: 710850 2808.9355 12319.5781 6533.9240 260.6163 -120594.2874 1169.3639 0.0000 0.0000 31927.8028 -65574.0668 310.9082 -65358.4439 -65341.4513 309.5035 -83.3042 -41.3137 457760.0891 -18.5078 -17.9765 PRESSURE: 710900 69.1223 468.011 120.478 468.011 59.2904 430.098 120.478 430.098 298.546 GPRESSURE: 710900 110.733 496.231 153.642 322.691 100.514 425.147 198.47 366.675 349.944 PRESSAVG: 710900 -54.0166 -22.3461 -15.111 -22.3461 40.9009 93.9493 -15.111 93.9493 3.86493 GPRESSAVG: 710900 -52.9556 -6.0523 -24.3663 -36.6337 47.7755 90.0903 -26.8977 92.5314 2.28401 ENERGY: 710900 2800.7938 12334.2879 6517.1945 240.1702 -120706.9891 1322.5176 0.0000 0.0000 31999.8105 -65492.2146 311.6094 -65270.4055 -65276.6447 310.1465 142.3196 187.0639 457504.9250 -3.0836 -0.9653 PRESSURE: 710950 212.784 75.8682 203.345 75.8682 285.274 232.318 203.345 232.318 -246.45 GPRESSURE: 710950 323.967 43.1637 186.833 -9.76638 180.949 235.353 95.38 156.944 -247.802 PRESSAVG: 710950 -27.5029 48.2153 37.8845 48.2153 17.8609 23.1303 37.8845 23.1303 166.624 GPRESSAVG: 710950 -23.0158 35.302 37.8558 59.775 11.6647 24.0177 51.7358 36.3542 165.571 ENERGY: 710950 2853.9715 12387.8098 6523.5981 247.9655 -120876.9203 1411.3227 0.0000 0.0000 31885.2670 -65566.9856 310.4940 -65347.4125 -65341.5883 309.6385 83.8690 85.7046 457611.9108 52.3274 51.4066 WRITING COORDINATES TO DCD FILE AT STEP 711000 WRITING COORDINATES TO RESTART FILE AT STEP 711000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 711000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 711000 31.3945 66.4937 67.6292 66.4937 35.4142 226.891 67.6292 226.891 346.452 GPRESSURE: 711000 -10.4961 106.256 -67.0707 57.4598 230.152 328.828 166.786 188.378 320.206 PRESSAVG: 711000 12.7906 76.6216 98.25 76.6216 -46.8604 24.5756 98.25 24.5756 -45.5783 GPRESSAVG: 711000 3.89088 82.2376 98.7227 93.3482 -37.2272 27.615 91.1517 15.4836 -41.2392 TIMING: 711000 CPU: 5913.66, 0.0283903/step Wall: 5913.66, 0.0283903/step, 0.323334 hours remaining, 81770 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: 711000 2898.2339 12446.9876 6564.6276 273.9723 -121203.9965 1501.4501 0.0000 0.0000 31866.1026 -65652.6224 310.3073 -65431.5859 -65431.7426 310.1210 137.7536 179.9539 456599.7092 -26.5494 -24.8585 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 711000 PRESSURE: 711050 -76.5736 71.934 88.1467 71.934 -151.443 410.841 88.1467 410.841 59.7304 GPRESSURE: 711050 -92.568 165.309 76.4034 -7.27727 -174.425 395.084 124.737 476.805 175.654 PRESSAVG: 711050 75.0667 71.4593 -31.0415 71.4593 88.782 85.7326 -31.0415 85.7326 32.7581 GPRESSAVG: 711050 78.003 76.5832 -26.7081 69.374 96.3193 85.1356 -32.4526 89.3203 30.4651 ENERGY: 711050 2891.8380 12337.1796 6608.8233 250.3699 -120793.7462 1278.8286 0.0000 0.0000 31748.8620 -65677.8449 309.1657 -65456.6509 -65456.6442 309.7138 -56.0955 -30.4463 456809.2481 65.5356 68.2625 PRESSURE: 711100 234.287 -10.1033 140.535 -10.1033 -231.878 -163.278 140.535 -163.278 -95.9217 GPRESSURE: 711100 288.864 15.9139 193.352 -120.326 -278.323 -23.7678 -41.0789 -55.0478 -34.7288 PRESSAVG: 711100 1.60069 -111.948 -11.8729 -111.948 -42.8959 72.5266 -11.8729 72.5266 12.2623 GPRESSAVG: 711100 5.86911 -110.369 -17.0794 -129.721 -46.4009 63.7716 -15.8901 76.0229 9.7262 ENERGY: 711100 2808.9691 12469.1869 6520.8082 258.5762 -120960.9223 1314.4865 0.0000 0.0000 31914.2774 -65674.6181 310.7765 -65453.4133 -65454.9786 309.8144 -31.1708 -8.0626 456729.8537 -9.6776 -10.2685 PRESSURE: 711150 -175.708 178.576 -228.333 178.576 -464.425 -329.63 -228.333 -329.63 262.067 GPRESSURE: 711150 -200.156 173.749 -90.161 132.836 -400.262 -164.401 -288.785 -325.17 304.523 PRESSAVG: 711150 49.9608 100.573 -64.4433 100.573 -17.1273 -45.3746 -64.4433 -45.3746 -30.2881 GPRESSAVG: 711150 46.5525 94.8276 -65.8677 107.58 -20.3556 -36.5767 -59.967 -45.7762 -28.6418 ENERGY: 711150 2854.9091 12442.1208 6470.9550 275.1775 -120560.5676 1096.3278 0.0000 0.0000 31705.4126 -65715.6647 308.7426 -65495.4794 -65493.2573 309.5209 -126.0220 -98.6316 457822.2401 0.8485 -0.8150 PRESSURE: 711200 408.115 -24.4683 81.2987 -24.4683 316.417 -131.969 81.2987 -131.969 33.5096 GPRESSURE: 711200 390.312 -12.6738 221.882 -37.6445 244.509 -161.056 -39.15 -199.612 185.805 PRESSAVG: 711200 106.696 78.044 -123.465 78.044 61.9953 -40.2627 -123.465 -40.2627 123.037 GPRESSAVG: 711200 105.093 83.0966 -123.176 75.2121 63.4483 -45.5791 -122.201 -32.4989 123.572 ENERGY: 711200 2852.5830 12466.4091 6495.1015 261.6700 -121034.9931 1498.9863 0.0000 0.0000 31795.4453 -65664.7979 309.6193 -65441.9900 -65449.3946 309.9887 252.6805 273.5422 456507.9408 97.2425 97.3710 PRESSURE: 711250 167.554 -274.26 4.60119 -274.26 248.279 325.445 4.60119 325.445 482.82 GPRESSURE: 711250 224.46 -261.277 28.4715 -408.182 363.278 419.794 -4.78688 219.782 431.168 PRESSAVG: 711250 32.0852 -60.3063 -127.361 -60.3063 54.7726 11.2554 -127.361 11.2554 -72.4961 GPRESSAVG: 711250 37.9983 -59.5045 -120.501 -52.9946 49.3877 10.1335 -140.344 4.2687 -74.2136 ENERGY: 711250 2842.8887 12381.5101 6535.5894 264.4382 -120979.6136 1425.3330 0.0000 0.0000 31842.2040 -65687.6501 310.0746 -65467.2347 -65462.9939 309.3099 299.5511 339.6357 456975.4993 4.7872 4.3908 PRESSURE: 711300 -219.82 166.894 -107.365 166.894 -461.527 8.45822 -107.365 8.45822 113.69 GPRESSURE: 711300 -67.652 156.928 11.6274 111.929 -543.096 65.3351 -154.983 84.6781 65.81 PRESSAVG: 711300 -143.675 -20.6818 -59.3924 -20.6818 -35.8431 83.3957 -59.3924 83.3957 -27.8194 GPRESSAVG: 711300 -143.646 -19.3424 -59.4535 -19.1899 -33.9694 73.5845 -48.3944 84.3312 -27.7063 ENERGY: 711300 2896.4620 12518.7964 6540.3055 261.1714 -120629.7365 1170.4692 0.0000 0.0000 31675.2494 -65567.2827 308.4488 -65344.9246 -65348.4239 309.6890 -189.2189 -181.6459 458432.4095 -69.1124 -68.4404 PRESSURE: 711350 306.099 128.513 163.099 128.513 139.336 -70.6755 163.099 -70.6755 -222.91 GPRESSURE: 711350 339.221 -61.1768 64.7395 285.762 71.0241 -41.4173 139.344 -46.8238 -159.308 PRESSAVG: 711350 35.3698 94.4033 -33.0318 94.4033 -9.07454 66.5625 -33.0318 66.5625 -5.35596 GPRESSAVG: 711350 36.0961 96.6739 -32.1651 87.7835 -15.5571 76.7387 -35.6586 72.4089 -11.042 ENERGY: 711350 2867.8814 12390.2689 6556.1517 262.3385 -120893.5824 1339.2351 0.0000 0.0000 31748.4176 -65729.2891 309.1613 -65510.0754 -65503.6042 309.7783 74.1747 83.6459 458082.8835 6.9798 3.1657 PRESSURE: 711400 106.529 -168.847 -105.258 -168.847 260.421 -38.2076 -105.258 -38.2076 172.162 GPRESSURE: 711400 171.72 -95.7269 -167.765 -28.0934 300.672 -118.094 -29.4086 -53.6818 99.1619 PRESSAVG: 711400 64.9119 -35.79 12.0075 -35.79 -67.5822 -80.365 12.0075 -80.365 37.1535 GPRESSAVG: 711400 68.4578 -28.2798 20.3069 -30.1274 -67.8973 -79.8476 7.11674 -104.321 32.0547 ENERGY: 711400 2829.3593 12442.5640 6547.6597 263.2353 -121404.2782 1706.7327 0.0000 0.0000 31878.6783 -65736.0490 310.4298 -65515.5929 -65511.8605 310.1820 179.7039 190.5180 458138.1483 11.4944 10.8717 PRESSURE: 711450 -325.418 69.848 169.726 69.848 66.4451 -189.335 169.726 -189.335 -146.3 GPRESSURE: 711450 -188.06 -111.014 127.645 -34.3171 90.9019 -142.49 51.7056 -47.455 -242.314 PRESSAVG: 711450 7.30515 -69.4565 27.0464 -69.4565 64.0199 -73.2274 27.0464 -73.2274 -55.5289 GPRESSAVG: 711450 17.3321 -90.8996 22.818 -57.9831 56.8615 -72.7396 38.7329 -54.3641 -53.5899 ENERGY: 711450 2933.1711 12507.9479 6563.8878 250.5365 -121128.3018 1448.6353 0.0000 0.0000 31636.4925 -65787.6307 308.0714 -65566.3980 -65562.4819 309.0496 -135.0909 -113.1575 457958.1223 5.2654 6.8679 PRESSURE: 711500 218.363 260.246 -169.61 260.246 84.9881 -154.876 -169.61 -154.876 -8.40174 GPRESSURE: 711500 262.162 350.365 -232.812 337.412 63.4225 -142.04 -167.246 -46.6075 61.8519 PRESSAVG: 711500 -44.4466 14.9295 -61.0854 14.9295 17.4149 1.66791 -61.0854 1.66791 -37.3058 GPRESSAVG: 711500 -57.2641 34.0683 -61.6359 9.07799 19.4075 -0.87611 -66.2422 1.78462 -35.6159 TIMING: 711500 CPU: 5927.81, 0.0282921/step Wall: 5927.81, 0.0282921/step, 0.318286 hours remaining, 81666 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: 711500 2796.6426 12463.4435 6541.1134 251.3031 -120845.5570 1434.5224 0.0000 0.0000 31707.1742 -65651.3578 308.7597 -65429.5512 -65431.1445 309.0499 98.3166 129.1456 457840.4583 -21.4458 -24.4909 PRESSURE: 711550 74.7833 -78.8937 -229.054 -78.8937 173.06 -17.5033 -229.054 -17.5033 16.5653 GPRESSURE: 711550 41.1256 -93.8464 -227.441 -21.1049 320.837 -104.778 -161.358 -144.895 -19.7534 PRESSAVG: 711550 8.07164 94.3291 -57.8995 94.3291 -34.0289 22.4875 -57.8995 22.4875 37.0124 GPRESSAVG: 711550 9.04834 92.7759 -62.7387 96.5899 -33.7609 24.856 -54.5907 23.587 32.7091 ENERGY: 711550 2812.9605 12488.7561 6503.7429 251.5660 -120945.8290 1414.0919 0.0000 0.0000 31825.0429 -65649.6687 309.9075 -65427.4656 -65429.6643 308.9668 88.1362 114.0697 456834.0055 3.6851 2.6655 PRESSURE: 711600 -359.839 38.9984 -218.118 38.9984 365.96 -210.598 -218.118 -210.598 60.2419 GPRESSURE: 711600 -278.594 16.9037 -302.981 -10.5406 294.683 -99.4897 -128.57 -57.749 162.601 PRESSAVG: 711600 21.4828 120.871 -30.0236 120.871 11.1367 -61.1368 -30.0236 -61.1368 78.1763 GPRESSAVG: 711600 18.4329 111.766 -28.7224 129.291 6.62382 -62.5427 -33.5697 -65.0159 81.0273 ENERGY: 711600 2878.4044 12602.6067 6535.1522 251.1032 -120816.7221 1290.5013 0.0000 0.0000 31586.8343 -65672.1202 307.5879 -65448.1183 -65456.1239 309.5953 22.1212 59.5631 458270.6751 36.9319 35.3613 PRESSURE: 711650 1.29582 78.2792 -93.772 78.2792 -135.574 -279.133 -93.772 -279.133 410.02 GPRESSURE: 711650 23.1924 65.1244 -177.87 249.576 -104.271 -209.167 -34.6989 -326.954 432.286 PRESSAVG: 711650 -15.994 44.9535 -180.708 44.9535 22.1543 -8.47772 -180.708 -8.47772 45.8404 GPRESSAVG: 711650 -10.5379 48.912 -183.975 41.5275 18.892 0.778925 -172.53 -0.210806 43.3846 ENERGY: 711650 2825.7754 12435.3303 6521.5494 266.9048 -120975.1621 1303.4472 0.0000 0.0000 32062.2719 -65559.8833 312.2176 -65337.8189 -65342.0138 309.7922 91.9140 117.0691 457958.4044 17.3336 17.2462 PRESSURE: 711700 11.28 74.4543 -343.354 74.4543 -194.876 -210.697 -343.354 -210.697 -48.7799 GPRESSURE: 711700 58.1831 60.7235 -302.71 264.197 -169.975 -308.098 -445.842 -103.316 -40.0278 PRESSAVG: 711700 29.6334 -25.4577 -54.2707 -25.4577 -11.2785 12.4121 -54.2707 12.4121 -75.798 GPRESSAVG: 711700 25.2397 -28.1994 -51.9061 -29.7912 -10.4317 8.45791 -58.7881 6.80504 -70.3534 ENERGY: 711700 2852.9695 12603.1614 6550.2620 268.4527 -120907.3965 1338.1814 0.0000 0.0000 31793.0756 -65501.2939 309.5962 -65280.4572 -65278.5903 310.2091 -77.4587 -50.6066 458925.8232 -19.1477 -18.5151 PRESSURE: 711750 -213.552 148.196 300.606 148.196 -180.617 -427.396 300.606 -427.396 -228.679 GPRESSURE: 711750 -240.816 130.834 232.798 176.465 -179.04 -430.49 333.026 -389.205 -162.302 PRESSAVG: 711750 96.6413 58.4927 27.793 58.4927 -17.741 -92.664 27.793 -92.664 5.67742 GPRESSAVG: 711750 96.1761 68.6681 23.1254 48.8587 -26.0521 -92.5125 23.3552 -96.129 7.09538 ENERGY: 711750 2892.4121 12396.5567 6586.7902 269.0608 -120723.6867 1245.5115 0.0000 0.0000 31921.7397 -65411.6156 310.8491 -65189.6104 -65191.5514 310.2557 -207.6162 -194.0524 458848.8277 28.1926 25.7398 PRESSURE: 711800 130.017 11.3426 34.0487 11.3426 454.955 151.713 34.0487 151.713 411.735 GPRESSURE: 711800 8.22638 46.428 -57.863 -139.028 640.05 115.886 34.3757 202.253 371.624 PRESSAVG: 711800 -46.2265 118.431 -58.6422 118.431 41.1577 -0.124024 -58.6422 -0.124024 -43.0805 GPRESSAVG: 711800 -42.4715 110.164 -60.8784 107.668 42.2614 1.14026 -51.1012 12.1094 -50.1302 ENERGY: 711800 2934.3105 12391.1996 6572.6832 254.3235 -120860.1203 1371.7410 0.0000 0.0000 31914.9506 -65420.9118 310.7830 -65196.4996 -65208.1999 309.8182 332.2358 339.9667 457313.4416 -16.0498 -16.7801 PRESSURE: 711850 -51.8942 -151.442 -7.34768 -151.442 13.123 442.388 -7.34768 442.388 -403.094 GPRESSURE: 711850 -54.1627 -18.7891 -7.26198 -85.0086 -12.7996 523.58 -62.869 449.305 -235.765 PRESSAVG: 711850 40.3149 -92.7451 -50.2013 -92.7451 0.763093 134.427 -50.2013 134.427 13.3568 GPRESSAVG: 711850 42.8002 -103.761 -38.4205 -82.9159 4.76819 133.13 -56.1352 128.513 6.15449 ENERGY: 711850 2888.5351 12413.9381 6548.9428 275.8648 -120832.3866 1288.8133 0.0000 0.0000 31790.7155 -65625.5770 309.5732 -65405.9078 -65400.9640 309.2770 -147.2884 -100.9092 458133.1825 18.1449 17.9076 PRESSURE: 711900 135.839 212.758 39.1241 212.758 153.504 -100.919 39.1241 -100.919 -255.398 GPRESSURE: 711900 164.463 185.72 167.001 177.917 235.906 -5.13691 -148.414 -88.2518 -305.072 PRESSAVG: 711900 -18.1648 11.3647 -152.922 11.3647 21.7167 32.36 -152.922 32.36 -52.4651 GPRESSAVG: 711900 -22.416 16.1455 -154.995 16.1089 20.5969 33.6349 -154.687 31.4497 -45.8615 ENERGY: 711900 2871.5005 12448.2815 6508.3703 256.6106 -120807.6018 1406.8780 0.0000 0.0000 31747.6350 -65568.3260 309.1537 -65348.1695 -65343.2526 310.0687 11.3147 31.7658 458215.8749 -16.3044 -15.8935 PRESSURE: 711950 -191.022 -155.767 38.8793 -155.767 266.758 296.686 38.8793 296.686 -65.1211 GPRESSURE: 711950 -1.12602 -182.494 20.5674 -59.9773 250.662 306.511 140.214 213.015 -171.877 PRESSAVG: 711950 38.0683 -113.627 -15.4321 -113.627 71.0753 74.5289 -15.4321 74.5289 -94.8625 GPRESSAVG: 711950 43.4287 -121.651 -20.5096 -124.139 68.7819 75.2636 -4.94216 76.5043 -99.9085 ENERGY: 711950 2900.8682 12563.9919 6533.7869 256.6767 -120919.1123 1391.2064 0.0000 0.0000 31814.9014 -65457.6808 309.8087 -65235.8966 -65238.7594 310.1530 3.5385 25.8862 458569.9828 4.7604 4.1007 PRESSURE: 712000 4.77674 102.312 -93.3433 102.312 -261.127 -235.396 -93.3433 -235.396 314.27 GPRESSURE: 712000 139.51 40.2219 18.0052 160.376 -288.378 -262.24 -264.075 -232.776 242.259 PRESSAVG: 712000 1.13372 8.01327 73.6761 8.01327 29.1415 101.967 73.6761 101.967 28.7911 GPRESSAVG: 712000 5.02654 22.6388 64.9813 9.20999 20.9675 99.1 81.2439 106.253 28.705 TIMING: 712000 CPU: 5941.98, 0.028335/step Wall: 5941.98, 0.028335/step, 0.314834 hours remaining, 81754 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: 712000 2866.9912 12471.2390 6540.7557 267.5906 -120750.8605 1180.2694 0.0000 0.0000 31903.3545 -65520.6600 310.6701 -65297.4605 -65302.3436 310.3892 19.3066 31.1306 458305.8289 19.6888 18.2330 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 712000 WRITING COORDINATES TO DCD FILE AT STEP 712000 WRITING COORDINATES TO RESTART FILE AT STEP 712000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 712000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 712050 520.764 283.615 61.3673 283.615 -358.294 -49.9914 61.3673 -49.9914 6.23438 GPRESSURE: 712050 521.023 95.5297 76.1271 50.1038 -267.708 16.6218 234.126 -28.6939 -27.0798 PRESSAVG: 712050 109.482 50.2808 17.7444 50.2808 -46.3281 59.1504 17.7444 59.1504 -34.0078 GPRESSAVG: 712050 103.562 45.9329 13.5232 43.727 -40.71 57.732 16.6652 54.292 -29.4413 ENERGY: 712050 2933.3644 12340.3283 6552.4530 256.2211 -121245.3849 1639.7406 0.0000 0.0000 31997.0903 -65526.1872 311.5829 -65307.4017 -65295.1911 311.0272 56.2349 75.4118 458312.8349 9.7155 11.1370 PRESSURE: 712100 196.074 -169.723 -4.00727 -169.723 -300.931 172.404 -4.00727 172.404 131.393 GPRESSURE: 712100 253.634 -116.501 -47.8922 -25.7127 -232.728 280.521 -160.762 148.993 74.6287 PRESSAVG: 712100 49.5823 -90.8627 54.7126 -90.8627 -55.0814 75.6913 54.7126 75.6913 44.046 GPRESSAVG: 712100 55.4529 -95.1386 54.8955 -85.4946 -54.6117 91.5773 41.5784 75.3942 44.6045 ENERGY: 712100 2942.6166 12563.4511 6545.5630 263.3694 -120989.4929 1486.9871 0.0000 0.0000 31736.4572 -65451.0485 309.0449 -65224.2551 -65243.3693 309.8500 8.8452 31.8447 457797.0811 12.8490 15.1486 PRESSURE: 712150 -319.065 -393.569 89.2571 -393.569 -366.014 -108.118 89.2571 -108.118 -472.065 GPRESSURE: 712150 -410.287 -346.856 112.514 -445.341 -234.19 -60.2074 65.4676 -133.095 -463.254 PRESSAVG: 712150 -46.2792 -27.0583 -5.85959 -27.0583 -39.7467 31.8519 -5.85959 31.8519 44.714 GPRESSAVG: 712150 -51.7664 -28.0715 1.65256 -26.6437 -38.1294 21.6839 -7.75226 39.3071 47.9039 ENERGY: 712150 2992.3680 12480.5939 6544.7988 274.0867 -120641.9469 1004.5009 0.0000 0.0000 31898.4017 -65447.1969 310.6219 -65223.0679 -65225.6354 310.6119 -385.7144 -369.2440 458597.7125 -13.7707 -13.9973 PRESSURE: 712200 -318.474 -9.58972 101.037 -9.58972 50.1798 -20.9904 101.037 -20.9904 43.7442 GPRESSURE: 712200 -223.054 -109.788 36.2052 48.5697 -11.509 2.8431 105.481 -36.4942 63.3723 PRESSAVG: 712200 9.33247 146.256 91.3975 146.256 -17.1332 122.377 91.3975 122.377 -76.8699 GPRESSAVG: 712200 15.8687 144.909 96.4138 153.441 -22.0167 115.388 97.6539 121.282 -74.7594 ENERGY: 712200 2913.3495 12517.7615 6577.0865 275.2015 -120814.4128 1276.2922 0.0000 0.0000 31864.0891 -65390.6324 310.2877 -65168.7760 -65163.1982 310.2167 -74.8501 -57.0635 458314.1319 -28.2235 -26.9691 PRESSURE: 712250 435.628 -15.7669 -354.762 -15.7669 126.455 25.7373 -354.762 25.7373 -135.521 GPRESSURE: 712250 335.386 -153.032 -357.49 121.796 252.261 -24.642 -219.645 139.921 -67.6569 PRESSAVG: 712250 -2.80024 -63.4804 -103.573 -63.4804 47.7937 80.5696 -103.573 80.5696 11.7563 GPRESSAVG: 712250 -7.72469 -70.4336 -106.339 -58.338 52.3023 89.6448 -97.1276 78.7922 14.253 ENERGY: 712250 2863.4647 12670.0715 6486.8005 276.0544 -120811.1103 1375.3903 0.0000 0.0000 31732.7541 -65406.5749 309.0088 -65181.8344 -65186.9026 310.4018 142.1873 173.3301 458503.9695 18.9166 19.6102 PRESSURE: 712300 161.077 -157.907 -136.388 -157.907 -75.8715 136.679 -136.388 136.679 -64.721 GPRESSURE: 712300 123.442 27.1321 -243.828 -280.79 -37.4615 48.5983 -162.479 224.938 41.4444 PRESSAVG: 712300 15.0657 28.7022 -82.0052 28.7022 -77.3642 -61.5706 -82.0052 -61.5706 -102.94 GPRESSAVG: 712300 12.2038 35.1249 -68.2294 14.9322 -81.5989 -66.6875 -92.233 -59.0447 -102.812 ENERGY: 712300 2951.5265 12406.5325 6561.2408 259.1909 -120922.2748 1579.6706 0.0000 0.0000 31847.7681 -65316.3452 310.1288 -65090.6284 -65100.4388 310.9694 6.8283 42.4751 459304.6858 -55.0796 -57.4024 PRESSURE: 712350 -156.18 -437.944 169.354 -437.944 420.761 121.7 169.354 121.7 172.081 GPRESSURE: 712350 -82.2799 -373.644 148.198 -320.944 303.004 128.661 96.5496 209.817 272.666 PRESSAVG: 712350 -30.8776 -82.4855 -36.4976 -82.4855 82.2502 51.9782 -36.4976 51.9782 104.411 GPRESSAVG: 712350 -23.8438 -87.1052 -42.6795 -72.0373 75.4456 43.2838 -51.4752 43.4448 100.4 ENERGY: 712350 2912.4021 12526.8123 6492.4802 260.6307 -121108.9604 1693.3210 0.0000 0.0000 31866.6602 -65356.6537 310.3128 -65132.8800 -65135.5603 311.0536 145.5539 164.4635 459233.0583 51.9280 50.6673 PRESSURE: 712400 -4.21332 182.338 -247.91 182.338 4.31326 -215.949 -247.91 -215.949 -127.758 GPRESSURE: 712400 -47.1821 11.4893 -124.566 311.473 101.071 -176.389 -168.281 -126.193 -109.589 PRESSAVG: 712400 -19.1533 43.3812 -51.6034 43.3812 94.7825 51.4361 -51.6034 51.4361 64.5828 GPRESSAVG: 712400 -17.0801 39.0399 -48.4651 49.3274 93.553 53.1942 -33.5965 47.4814 66.326 ENERGY: 712400 2930.8309 12534.6272 6534.3257 246.2578 -120808.4965 1448.6750 0.0000 0.0000 31914.8826 -65198.8974 310.7823 -64976.6902 -64974.7079 311.1625 -42.5528 -18.5667 460096.5494 46.7374 47.5997 PRESSURE: 712450 -468.937 -128.215 230.404 -128.215 -248.057 -89.9523 230.404 -89.9523 -538.26 GPRESSURE: 712450 -362.053 -115.853 176.419 -267.525 -278.235 -202.898 290.787 -134.402 -526.509 PRESSAVG: 712450 -113.424 -93.7746 -93.8824 -93.7746 3.43725 110.131 -93.8824 110.131 -74.9128 GPRESSAVG: 712450 -116.38 -94.0754 -94.402 -92.1722 4.26086 105.19 -93.2171 113.717 -75.8014 ENERGY: 712450 2924.0670 12471.1312 6526.4552 242.8436 -120812.1107 1395.2424 0.0000 0.0000 31994.7654 -65257.6060 311.5602 -65033.5633 -65038.1011 311.0960 -418.4182 -388.9324 460378.2402 -61.6332 -62.6400 PRESSURE: 712500 -191.429 -142.256 143.507 -142.256 301.947 254.899 143.507 254.899 868.99 GPRESSURE: 712500 -78.6751 -60.9727 174.952 -144.46 325.444 248.402 43.4372 144.247 771.908 PRESSAVG: 712500 -29.1321 -36.6173 97.0124 -36.6173 46.9152 57.857 97.0124 57.857 18.8313 GPRESSAVG: 712500 -17.2775 -40.2364 102.594 -36.7164 43.7771 50.3641 89.8725 70.3815 14.6672 TIMING: 712500 CPU: 5956.15, 0.0283552/step Wall: 5956.15, 0.0283552/step, 0.311119 hours remaining, 81647 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: 712500 2835.3175 12518.5624 6533.0125 257.9122 -120865.9178 1576.2186 0.0000 0.0000 31965.9432 -65178.9514 311.2796 -64960.9902 -64941.3581 311.3899 326.5028 339.5591 459410.7776 12.2048 13.7223 PRESSURE: 712550 -320.792 18.6723 223.339 18.6723 -151.19 -217.857 223.339 -217.857 -33.5571 GPRESSURE: 712550 -220.839 126.002 175.783 54.711 -142.127 -198.268 353.956 -200.203 -61.1227 PRESSAVG: 712550 19.2409 48.9631 13.6285 48.9631 -26.5907 -100.145 13.6285 -100.145 -8.50485 GPRESSAVG: 712550 20.6541 48.3446 -1.7048 49.2967 -31.0204 -88.8944 17.587 -108.929 0.773081 ENERGY: 712550 2919.3384 12587.6589 6591.5720 277.8942 -120637.3036 1212.1481 0.0000 0.0000 31925.2913 -65123.4006 310.8837 -64898.8333 -64904.4294 311.7385 -168.5130 -141.3630 459148.4098 -5.2849 -3.1977 PRESSURE: 712600 -95.8717 -68.7843 -35.9606 -68.7843 -183.871 -354.805 -35.9606 -354.805 208.962 GPRESSURE: 712600 -30.1687 -49.4041 12.1669 -69.8764 -230.355 -224.121 37.5377 -347.971 290.181 PRESSAVG: 712600 86.3423 -2.3784 123.647 -2.3784 -34.1287 -144.15 123.647 -144.15 23.0367 GPRESSAVG: 712600 85.9862 14.0236 136.038 3.03029 -24.8473 -155.747 125.231 -150.691 22.4407 ENERGY: 712600 2886.2744 12435.1662 6539.4859 272.8765 -120721.0320 1290.4902 0.0000 0.0000 32051.7640 -65244.9748 312.1153 -65022.5028 -65018.0981 311.0233 -23.5935 9.8857 458529.6202 25.0834 27.8599 PRESSURE: 712650 -151.339 47.0545 94.1988 47.0545 -256.928 -136.423 94.1988 -136.423 43.95 GPRESSURE: 712650 -192.717 91.6446 -8.47717 -93.1227 -177.002 -138.414 89.1156 -17.6267 63.0374 PRESSAVG: 712650 71.436 -15.8024 -124.543 -15.8024 -42.9855 -175.55 -124.543 -175.55 -88.3733 GPRESSAVG: 712650 65.9339 -33.8956 -126.087 -14.8657 -45.6019 -167.827 -125.695 -167.94 -85.1682 ENERGY: 712650 2826.9559 12615.9852 6599.8089 299.0394 -120761.7910 1222.7895 0.0000 0.0000 31973.4151 -65223.7970 311.3523 -64995.9343 -65013.9395 311.9578 -121.4388 -102.2273 458428.0590 -19.9743 -21.6121 PRESSURE: 712700 199.381 74.0478 238.056 74.0478 188.184 119.915 238.056 119.915 -164.55 GPRESSURE: 712700 111.171 16.6166 136.377 125.757 261.165 66.1299 101.59 49.2085 -58.1261 PRESSAVG: 712700 40.7628 -100.325 -34.0094 -100.325 35.8628 -100.211 -34.0094 -100.211 12.5351 GPRESSAVG: 712700 40.0247 -88.4235 -33.9171 -105.378 34.9545 -102.942 -35.4189 -103.881 10.4147 ENERGY: 712700 2771.4030 12542.5486 6594.4671 266.2640 -120779.9217 1318.0186 0.0000 0.0000 32214.5421 -65072.6783 313.7004 -64849.9390 -64849.2236 312.5551 74.3383 104.7368 458499.7888 29.7202 28.4647 PRESSURE: 712750 9.22632 -83.7903 -144.629 -83.7903 -46.0629 -289.844 -144.629 -289.844 -254.051 GPRESSURE: 712750 18.2285 -64.678 -53.0349 -55.4668 -35.8903 -106.123 49.3279 -285.492 -218.668 PRESSAVG: 712750 -119.47 73.2389 -60.3804 73.2389 -2.94019 23.8061 -60.3804 23.8061 57.5057 GPRESSAVG: 712750 -109.547 65.6926 -68.2302 74.5341 -8.41088 31.6854 -58.2386 24.5044 58.3775 ENERGY: 712750 2942.6175 12498.3290 6521.7149 258.2903 -120620.4162 1388.7802 0.0000 0.0000 31893.6711 -65117.0132 310.5758 -64888.9001 -64903.9154 311.5050 -96.9626 -78.7766 459596.3470 -21.6348 -19.8601 PRESSURE: 712800 268.765 114.988 -174.198 114.988 335.304 36.2913 -174.198 36.2913 95.6569 GPRESSURE: 712800 236.426 189.314 -144.273 -49.635 426.594 -0.603546 -269.34 50.7958 142.077 PRESSAVG: 712800 83.9558 -15.6313 -23.8502 -15.6313 -134.307 38.4801 -23.8502 38.4801 86.2637 GPRESSAVG: 712800 77.283 -6.13427 -14.4227 -10.184 -130.859 46.6107 -18.2427 36.473 94.3368 ENERGY: 712800 2966.9462 12519.0595 6640.6619 253.3706 -120858.9648 1486.4672 0.0000 0.0000 31804.3884 -65188.0709 309.7064 -64960.8609 -64972.0693 311.3146 233.2419 268.3658 458764.8849 11.9709 13.5870 PRESSURE: 712850 182.709 146.447 4.04812 146.447 -12.3869 -102.708 4.04812 -102.708 -447.305 GPRESSURE: 712850 229.741 127.499 8.07266 159.438 50.0047 -94.4954 -100.491 -214.529 -479.134 PRESSAVG: 712850 -13.8653 66.2762 -54.4172 66.2762 -0.539912 55.2479 -54.4172 55.2479 -66.8486 GPRESSAVG: 712850 -10.5346 61.048 -65.4752 60.7096 0.315521 40.7586 -59.8135 63.2354 -70.0041 ENERGY: 712850 2909.2614 12421.5584 6594.9994 276.9980 -120900.5196 1495.8827 0.0000 0.0000 31839.0656 -65362.7540 310.0441 -65138.8830 -65140.8884 310.3098 -92.3277 -66.4630 459224.0715 -27.0846 -26.7411 PRESSURE: 712900 -36.6818 367.836 -29.2949 367.836 421.656 130.883 -29.2949 130.883 -355.998 GPRESSURE: 712900 -46.408 381.156 -9.15771 437.311 346.395 267.723 64.5821 114.649 -128.043 PRESSAVG: 712900 -33.2169 19.5496 -15.3987 19.5496 125.681 96.1316 -15.3987 96.1316 18.3776 GPRESSAVG: 712900 -25.5661 22.9555 -7.47933 20.5985 120.7 99.4978 -16.2662 80.2557 19.6762 ENERGY: 712900 2971.8441 12463.5561 6566.3569 279.7749 -120913.1420 1359.4257 0.0000 0.0000 31899.7918 -65372.3925 310.6354 -65151.1681 -65144.4521 310.4302 9.6586 57.3147 458976.4075 36.9473 38.2702 PRESSURE: 712950 -81.2157 -4.14861 -152.249 -4.14861 -455.548 -179.135 -152.249 -179.135 398.387 GPRESSURE: 712950 -100.44 50.6774 -165.951 -72.2108 -333.322 -169.84 -153.077 -10.8082 361.465 PRESSAVG: 712950 19.7321 30.9954 7.82635 30.9954 -19.0671 52.2493 7.82635 52.2493 -12.5272 GPRESSAVG: 712950 16.3441 21.741 12.6527 48.3275 -9.93913 64.1915 6.00336 56.4243 -13.3943 ENERGY: 712950 2901.2316 12362.5362 6505.3467 267.4909 -120678.6003 1274.7676 0.0000 0.0000 31883.2645 -65483.9628 310.4745 -65263.6970 -65254.0860 310.1595 -46.1254 -24.0993 459040.4773 -3.9541 -2.3298 WRITING COORDINATES TO DCD FILE AT STEP 713000 WRITING COORDINATES TO RESTART FILE AT STEP 713000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 713000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 713000 -453.107 -338.41 118.02 -338.41 -662.205 416.595 118.02 416.595 -737.534 GPRESSURE: 713000 -386.836 -436.565 59.7119 -339.933 -689.448 334.823 120.303 399.463 -680.127 PRESSAVG: 713000 -2.09031 -61.2852 -16.9595 -61.2852 -127.103 130.025 -16.9595 130.025 33.2808 GPRESSAVG: 713000 0.485116 -61.938 -25.6462 -81.4153 -120.077 117.305 -13.7176 125.54 28.9377 TIMING: 713000 CPU: 5970.2, 0.0280927/step Wall: 5970.2, 0.0280927/step, 0.304337 hours remaining, 81704 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: 713000 2987.4589 12324.0234 6509.9879 258.1765 -120491.4516 1014.6043 0.0000 0.0000 31929.9218 -65467.2788 310.9288 -65244.8012 -65247.4093 310.3911 -617.6156 -585.4703 460074.6035 -31.9709 -30.2180 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 713000 PRESSURE: 713050 88.688 -149.112 -91.0045 -149.112 -72.3751 213.361 -91.0045 213.361 -366.473 GPRESSURE: 713050 1.96608 -22.4608 12.3724 -55.5584 9.51758 169.219 -91.5 199.21 -307.726 PRESSAVG: 713050 -21.492 -0.826111 -101.11 -0.826111 -2.0655 163.595 -101.11 163.595 -15.1095 GPRESSAVG: 713050 -25.3637 0.934607 -101.678 3.87084 -7.24337 160.354 -96.4912 170.961 -12.4505 ENERGY: 713050 2916.6813 12543.5788 6522.6276 274.3685 -120613.7623 1217.9194 0.0000 0.0000 31752.3996 -65386.1870 309.2001 -65163.1953 -65169.7790 310.4369 -116.7199 -98.7473 460550.0198 -12.8890 -15.0192 PRESSURE: 713100 219.087 44.4348 25.7718 44.4348 -406.604 161.414 25.7718 161.414 561.605 GPRESSURE: 713100 192.339 11.8344 -160.715 15.7372 -296.087 217.03 -41.7259 113.167 582.4 PRESSAVG: 713100 -3.1398 37.9866 -46.9136 37.9866 1.6813 -7.13391 -46.9136 -7.13391 -17.6641 GPRESSAVG: 713100 -3.48878 43.4888 -49.1614 50.1103 4.27312 -1.84447 -45.4143 -16.3596 -22.0228 ENERGY: 713100 2841.6864 12496.5438 6539.4536 267.5582 -120925.4844 1491.2047 0.0000 0.0000 31876.0438 -65412.9939 310.4041 -65190.8943 -65191.4817 310.3858 124.6958 159.5508 459134.4526 -6.3742 -7.0795 PRESSURE: 713150 98.1168 264.411 -23.7501 264.411 -8.16806 58.6369 -23.7501 58.6369 74.7803 GPRESSURE: 713150 -97.3176 278.183 -156.273 281.926 55.9704 -89.2329 -4.01678 26.0481 243.969 PRESSAVG: 713150 -57.5924 122.453 -96.8055 122.453 16.061 95.1839 -96.8055 95.1839 -13.2023 GPRESSAVG: 713150 -65.709 117.395 -96.6159 108.315 12.2987 95.2963 -102.944 98.9776 -5.90607 ENERGY: 713150 2903.1276 12418.2613 6598.1185 261.2372 -120892.7644 1580.4973 0.0000 0.0000 31622.2661 -65509.2564 307.9329 -65286.2351 -65289.7539 310.0397 54.9097 67.5406 459875.7294 -18.2446 -19.7721 PRESSURE: 713200 -175.32 -85.456 40.4125 -85.456 -387.274 -60.3382 40.4125 -60.3382 -67.0313 GPRESSURE: 713200 -30.7445 -252.288 23.7581 -99.898 -347.696 12.6376 102.734 -68.4456 -205.662 PRESSAVG: 713200 27.8672 3.42064 -30.1015 3.42064 126.531 -77.6968 -30.1015 -77.6968 27.7033 GPRESSAVG: 713200 34.292 -12.9374 -33.5763 5.94804 118.069 -78.2675 -28.6714 -84.1237 19.4332 ENERGY: 713200 2941.8326 12399.5817 6570.4821 240.7949 -120727.5322 1308.7413 0.0000 0.0000 31798.2756 -65467.8240 309.6468 -65242.7694 -65257.2155 310.7413 -209.8750 -194.7010 459923.3319 60.7005 57.2647 PRESSURE: 713250 20.3328 -225.134 7.05301 -225.134 206.025 55.6844 7.05301 55.6844 -158.842 GPRESSURE: 713250 84.6201 -228.6 -19.1082 -180.145 218.177 60.1089 91.1836 -5.89255 -134.007 PRESSAVG: 713250 47.4722 26.006 -80.3836 26.006 10.1374 -37.6281 -80.3836 -37.6281 116.13 GPRESSAVG: 713250 49.5443 33.1927 -81.0359 35.2139 20.3514 -38.8429 -80.6378 -43.4733 111.948 ENERGY: 713250 2960.5658 12452.1028 6536.9974 266.0704 -120934.5515 1485.9409 0.0000 0.0000 31803.9729 -65428.9013 309.7023 -65208.9133 -65202.9875 310.6423 22.5052 56.2633 458962.8003 57.9133 60.6146 PRESSURE: 713300 -95.4719 56.8127 -69.2039 56.8127 -138.69 285.18 -69.2039 285.18 -298.245 GPRESSURE: 713300 -120.599 -0.665111 -54.3833 -50.5595 -133.714 359.356 -81.9809 418.69 -206.231 PRESSAVG: 713300 27.0535 -13.2633 -3.10183 -13.2633 25.9738 54.9979 -3.10183 54.9979 -73.8058 GPRESSAVG: 713300 17.1071 -14.1803 -5.34429 -19.4974 20.6153 50.5439 0.907005 58.448 -67.613 ENERGY: 713300 2891.8827 12546.0599 6552.7458 263.7817 -120888.3673 1278.8749 0.0000 0.0000 31905.5699 -65449.4523 310.6917 -65230.4594 -65222.1563 310.4471 -177.4692 -153.5148 459342.5164 -6.9262 -9.9635 PRESSURE: 713350 -491.417 94.4679 211.731 94.4679 -28.8983 -148.575 211.731 -148.575 -181.278 GPRESSURE: 713350 -376.584 77.0459 236.678 203.871 -97.9389 -166.228 318.937 -72.6377 -175.824 PRESSAVG: 713350 -93.0553 -73.0532 184.059 -73.0532 -16.3876 -19.3563 184.059 -19.3563 0.0254367 GPRESSAVG: 713350 -84.3686 -83.6308 192.762 -79.2496 -20.0614 -14.5625 185.967 -19.3366 -4.43727 ENERGY: 713350 2826.7432 12545.5654 6592.1830 270.7486 -120548.7290 1125.1529 0.0000 0.0000 31873.4083 -65314.9274 310.3785 -65096.7361 -65085.7496 310.6118 -233.8646 -216.7823 459478.9408 -36.4725 -36.2891 PRESSURE: 713400 334.819 147.234 -404.45 147.234 -98.1729 359.328 -404.45 359.328 -45.3255 GPRESSURE: 713400 357.323 164.108 -353.847 169.126 -91.4141 296.218 -290.233 302.521 -27.833 PRESSAVG: 713400 55.7104 55.2654 -100.32 55.2654 -67.9618 3.0223 -100.32 3.0223 74.7684 GPRESSAVG: 713400 53.5915 60.9137 -108.811 59.0628 -68.7117 -5.97008 -94.3772 -0.0717831 77.5834 ENERGY: 713400 2954.7369 12542.5671 6647.5007 261.9427 -121144.2850 1519.8909 0.0000 0.0000 31791.9328 -65425.7140 309.5851 -65202.1479 -65210.6370 310.9037 63.7734 79.3586 458888.2870 20.8390 20.8210 PRESSURE: 713450 -143.095 150.471 424.853 150.471 183.226 -55.2196 424.853 -55.2196 106.548 GPRESSURE: 713450 -157.736 70.3722 382.88 151.914 270.313 127.756 308.302 -141.428 86.4699 PRESSAVG: 713450 17.8304 55.5576 117.182 55.5576 92.669 129.998 117.182 129.998 65.119 GPRESSAVG: 713450 20.6021 65.0751 126.254 44.822 91.5544 128.372 105.467 131.651 55.9999 ENERGY: 713450 2892.5088 12395.9929 6545.7207 264.7480 -120950.3716 1471.5054 0.0000 0.0000 31940.1593 -65439.7366 311.0285 -65219.5795 -65214.3643 311.3738 48.8931 66.3489 459103.9585 58.5395 56.0521 PRESSURE: 713500 -196.045 -170.694 -42.3942 -170.694 -371.832 269.961 -42.3942 269.961 -135.056 GPRESSURE: 713500 -28.021 -112.334 -31.2663 -27.4685 -306.452 284.818 57.0275 102.48 -295.917 PRESSAVG: 713500 -95.5913 26.6742 18.0448 26.6742 -60.8867 -17.5139 18.0448 -17.5139 -60.7347 GPRESSAVG: 713500 -92.9764 18.4214 9.82588 38.5749 -64.2291 -10.0602 33.1001 -15.9348 -63.1061 TIMING: 713500 CPU: 5984.3, 0.0281963/step Wall: 5984.3, 0.0281963/step, 0.301544 hours remaining, 81688 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: 713500 2908.5589 12473.2035 6589.5957 247.2632 -120730.3275 1191.3450 0.0000 0.0000 32021.8941 -65298.4672 311.8244 -65079.6953 -65067.3865 311.3252 -234.3108 -210.1298 459089.9578 -72.4042 -73.4372 PRESSURE: 713550 35.7005 -2.32821 -189.255 -2.32821 -208.05 88.2896 -189.255 88.2896 104.809 GPRESSURE: 713550 49.4056 -108.187 -123.582 -125.52 -138.45 191.284 -423.211 -2.36205 93.6523 PRESSAVG: 713550 -113.331 67.2227 -80.7524 67.2227 -50.8501 105.566 -80.7524 105.566 56.8808 GPRESSAVG: 713550 -120.993 60.5552 -69.5477 64.3327 -50.4117 112.701 -80.3732 102.522 62.0081 ENERGY: 713550 2878.4231 12494.9284 6542.5379 289.7648 -120649.8643 1177.8113 0.0000 0.0000 31938.8694 -65327.5293 311.0159 -65106.2888 -65106.2936 311.2974 -22.5138 1.5360 458932.7185 -35.7666 -36.4655 PRESSURE: 713600 -281.684 104.411 251.955 104.411 146.961 -258.727 251.955 -258.727 -155.729 GPRESSURE: 713600 -335.185 -24.5571 191.85 131.575 225.836 -238.947 285.946 -237.821 -122.356 PRESSAVG: 713600 56.2522 -10.5754 134.031 -10.5754 16.8696 5.04558 134.031 5.04558 7.24458 GPRESSAVG: 713600 53.5085 -14.4463 130.741 -5.72888 12.4058 -0.350078 115.263 5.33796 9.49467 ENERGY: 713600 2893.3343 12474.6514 6595.9066 269.1188 -120802.2030 1330.5669 0.0000 0.0000 31945.1703 -65293.4547 311.0773 -65072.0410 -65072.8446 310.6844 -96.8174 -77.2347 460280.4641 26.7888 25.1363 PRESSURE: 713650 113.882 -467.669 123.319 -467.669 -78.057 81.6604 123.319 81.6604 -398.821 GPRESSURE: 713650 153.063 -384.366 127.578 -400.007 -16.9679 68.7467 139.725 70.411 -433.841 PRESSAVG: 713650 41.1148 -1.29828 -0.9869 -1.29828 -60.5987 -66.951 -0.9869 -66.951 16.8368 GPRESSAVG: 713650 48.5538 8.66185 -2.38529 1.61082 -68.6272 -60.5012 18.8777 -63.4679 12.5379 ENERGY: 713650 2890.4913 12433.1743 6557.1281 263.2172 -121028.8682 1512.2884 0.0000 0.0000 31989.8284 -65382.7406 311.5122 -65162.7931 -65156.3916 311.1499 -120.9987 -99.2488 459299.6312 -0.8824 -2.5118 PRESSURE: 713700 -398.367 166.653 -22.0486 166.653 -55.6758 -57.982 -22.0486 -57.982 263.55 GPRESSURE: 713700 -320.765 131.627 -14.1486 138.053 -32.0753 -58.6963 -73.2094 -119.63 227.347 PRESSAVG: 713700 16.9911 -5.55361 131.037 -5.55361 39.5444 45.5999 131.037 45.5999 40.8163 GPRESSAVG: 713700 18.1711 4.0636 131.827 -10.7942 48.6272 36.5354 131.96 42.8951 34.5101 ENERGY: 713700 2881.4446 12563.4133 6579.3777 236.9998 -121128.5668 1396.5690 0.0000 0.0000 31966.0783 -65504.6840 311.2809 -65277.0295 -65301.3067 311.5087 -63.4978 -41.8311 459224.0978 32.4506 33.7695 PRESSURE: 713750 -25.1098 -218.958 442.309 -218.958 176.888 -90.3668 442.309 -90.3668 173.831 GPRESSURE: 713750 -35.2997 -180.098 507.107 -223.376 35.9758 32.3044 239.411 -142.048 389.224 PRESSAVG: 713750 -35.7822 65.5429 -10.702 65.5429 8.67577 -71.4766 -10.702 -71.4766 -48.9635 GPRESSAVG: 713750 -33.3222 58.5765 -17.2254 75.8372 1.45127 -71.6954 -17.3381 -80.3299 -40.0534 ENERGY: 713750 2866.9165 12548.5983 6537.6717 259.0457 -120971.9608 1409.8219 0.0000 0.0000 31759.2635 -65590.6432 309.2670 -65366.9543 -65375.3066 310.9620 108.5364 129.9666 459403.6192 -25.3566 -23.9748 PRESSURE: 713800 334.776 -82.379 86.1829 -82.379 -628.068 7.7403 86.1829 7.7403 436.649 GPRESSURE: 713800 309.216 -234.141 53.5682 20.4897 -456.956 4.63643 129.391 33.7746 370.153 PRESSAVG: 713800 -16.7823 -19.9615 83.1156 -19.9615 -106.809 26.8937 83.1156 26.8937 72.5218 GPRESSAVG: 713800 -18.8588 -31.6463 89.6062 -16.5736 -96.204 31.2367 83.9877 37.1669 73.9628 ENERGY: 713800 2906.6360 12590.6169 6545.4600 249.0358 -120871.5306 1405.9478 0.0000 0.0000 31590.0302 -65583.8039 307.6190 -65359.0721 -65371.7670 309.4908 47.7856 74.1378 460109.1656 -17.0233 -13.7000 PRESSURE: 713850 -550.845 215.355 -218.604 215.355 -184.124 121.684 -218.604 121.684 -883.152 GPRESSURE: 713850 -521.524 233.461 -74.068 261.664 -236.484 39.0114 -213.554 118.909 -786.997 PRESSAVG: 713850 33.612 22.4186 50.439 22.4186 -0.640775 -85.5104 50.439 -85.5104 -68.6399 GPRESSAVG: 713850 25.5778 18.7065 48.942 33.1916 12.0643 -90.1611 47.1726 -82.3793 -68.1663 ENERGY: 713850 2946.2782 12405.1193 6527.1688 263.0751 -120479.0772 929.0885 0.0000 0.0000 31684.8613 -65723.4859 308.5424 -65500.0364 -65505.3989 309.0381 -539.3737 -515.0015 459888.2845 -11.8895 -10.1747 PRESSURE: 713900 126.12 -23.819 201.489 -23.819 117.907 -7.53416 201.489 -7.53416 67.386 GPRESSURE: 713900 317.508 99.7933 164.563 118.976 41.1441 98.97 210.475 -28.4739 94.2546 PRESSAVG: 713900 -13.985 37.1079 -44.3823 37.1079 0.855372 -39.9694 -44.3823 -39.9694 -130.05 GPRESSAVG: 713900 -12.0316 37.7079 -51.0683 35.3531 -15.184 -28.1073 -42.2586 -44.8477 -123.024 ENERGY: 713900 2885.6991 12528.0668 6480.7364 257.4033 -120814.2827 1288.1034 0.0000 0.0000 31834.4045 -65539.8692 309.9987 -65319.1294 -65315.3042 309.4149 103.8045 150.9690 458222.1219 -47.7264 -50.0799 PRESSURE: 713950 0.633986 -117.265 88.4117 -117.265 265.339 -133.947 88.4117 -133.947 -57.8482 GPRESSURE: 713950 -179.376 -279.533 72.6419 -24.8843 403.617 -140.031 -7.49861 96.2605 21.6197 PRESSAVG: 713950 139.69 -33.8369 88.3029 -33.8369 22.8957 40.7349 88.3029 40.7349 -4.46492 GPRESSAVG: 713950 138.696 -27.721 83.8223 -42.7083 33.8343 42.8238 99.1112 49.2622 -9.93741 ENERGY: 713950 2805.3958 12458.1964 6482.6059 258.4168 -121050.1980 1335.3219 0.0000 0.0000 32000.4184 -65709.8429 311.6153 -65490.8708 -65476.4459 309.9069 69.3750 81.9535 457607.1272 52.7071 54.1975 WRITING COORDINATES TO DCD FILE AT STEP 714000 WRITING COORDINATES TO RESTART FILE AT STEP 714000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 714000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 714000 -643.455 248.264 -394.437 248.264 -21.9338 -30.6638 -394.437 -30.6638 -640.839 GPRESSURE: 714000 -388.586 363.463 -326.687 74.1777 -304.484 71.4742 -256.936 18.0316 -523.187 PRESSAVG: 714000 20.6557 -34.9728 11.6564 -34.9728 18.8919 -3.09519 11.6564 -3.09519 7.35132 GPRESSAVG: 714000 17.4517 -27.6934 12.8464 -36.1959 19.7912 5.98405 6.01321 -15.887 4.01279 TIMING: 714000 CPU: 5998.59, 0.0285794/step Wall: 5998.59, 0.0285794/step, 0.301672 hours remaining, 81725 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: 714000 2911.1836 12554.4837 6529.7814 241.6044 -120905.9209 1233.6228 0.0000 0.0000 31812.2172 -65623.0279 309.7826 -65399.9964 -65402.2527 310.1206 -435.4094 -405.4189 458568.5920 15.6330 13.7519 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 714000 PRESSURE: 714050 194.951 -125.556 -226.847 -125.556 -130.698 -212.555 -226.847 -212.555 240.571 GPRESSURE: 714050 194.051 -87.086 -190.222 -198.949 -178.747 -101.801 -298.592 -342.244 323.217 PRESSAVG: 714050 -0.245185 87.7315 8.94434 87.7315 52.7083 -85.3304 8.94434 -85.3304 39.457 GPRESSAVG: 714050 3.64462 89.3158 9.25879 86.0181 49.0573 -82.5572 4.34625 -80.6282 43.4123 ENERGY: 714050 2898.9765 12522.8093 6553.4714 264.5697 -120852.4028 1228.4637 0.0000 0.0000 31792.7853 -65591.3270 309.5934 -65367.6369 -65372.6505 310.4328 101.6081 112.8407 457882.0234 30.6400 32.0381 PRESSURE: 714100 -463.494 -77.4366 19.0047 -77.4366 -457.683 -37.9168 19.0047 -37.9168 197.227 GPRESSURE: 714100 -520.146 6.79459 -65.8535 -62.3118 -229.751 -63.3933 193.529 126.935 189.206 PRESSAVG: 714100 18.9363 56.5795 -29.705 56.5795 -76.6235 -11.9462 -29.705 -11.9462 -13.4637 GPRESSAVG: 714100 9.14128 50.5981 -37.5953 39.4437 -70.5994 -17.6265 -26.6304 -8.92783 -10.6654 ENERGY: 714100 2837.5752 12387.6438 6558.8473 257.3510 -120999.7663 1459.8343 0.0000 0.0000 31728.4360 -65770.0786 308.9668 -65545.6567 -65555.3666 309.6812 -241.3166 -186.8969 458450.6027 -23.7170 -24.0412 PRESSURE: 714150 -64.1748 -24.8845 58.4063 -24.8845 102.007 -275.508 58.4063 -275.508 128.77 GPRESSURE: 714150 92.7779 -135.012 159.805 -69.6776 45.4343 -147.724 69.3936 -393.193 111.249 PRESSAVG: 714150 8.73002 26.9662 65.3408 26.9662 -31.3954 32.2734 65.3408 32.2734 98.9088 GPRESSAVG: 714150 9.39463 23.0023 71.733 34.1408 -26.5871 45.6234 78.1108 28.0536 85.9548 ENERGY: 714150 2882.3339 12534.7005 6533.9312 267.0944 -121010.0048 1351.4607 0.0000 0.0000 31723.6656 -65716.8185 308.9203 -65497.5694 -65491.5921 308.4730 55.5341 83.1537 458025.7497 25.4144 22.9208 PRESSURE: 714200 63.4763 -116.29 -147.104 -116.29 511.113 263.216 -147.104 263.216 -116.715 GPRESSURE: 714200 118.46 -42.2486 -59.7682 -113.95 342.52 168.102 -116.658 83.9078 0.863048 PRESSAVG: 714200 18.1212 -45.8002 60.4561 -45.8002 57.4469 56.6528 60.4561 56.6528 -16.1083 GPRESSAVG: 714200 25.6141 -48.3534 61.1993 -49.7423 47.1625 41.1888 68.5899 56.0934 -11.1757 ENERGY: 714200 2840.5808 12399.9224 6523.5881 253.3763 -120807.1118 1314.7620 0.0000 0.0000 31789.3897 -65685.4925 309.5603 -65465.1095 -65463.3479 309.0052 152.6250 153.9477 457907.0735 19.8199 20.5337 PRESSURE: 714250 -364.897 -238.715 27.4627 -238.715 23.8673 -305.832 27.4627 -305.832 -218.015 GPRESSURE: 714250 -322.552 -110.741 67.376 -110.022 183.241 -382.327 56.9226 -240.318 -345.645 PRESSAVG: 714250 16.9501 37.6611 -109.741 37.6611 64.8766 -107.164 -109.741 -107.164 -14.3524 GPRESSAVG: 714250 10.6214 37.8487 -104.906 37.0377 72.515 -106.699 -129.587 -96.484 -12.4621 ENERGY: 714250 2940.4207 12547.2801 6565.5594 271.4720 -120969.6771 1272.4937 0.0000 0.0000 31632.9372 -65739.5140 308.0368 -65517.5376 -65521.2289 309.2912 -186.3485 -161.6520 457898.4467 22.4914 23.5581 PRESSURE: 714300 -82.0614 -44.5056 -25.5643 -44.5056 -341.428 -102.38 -25.5643 -102.38 -10.2954 GPRESSURE: 714300 25.5156 18.4823 -164.608 -18.2292 -339.629 -100.86 65.3776 -115.379 -8.41793 PRESSAVG: 714300 4.4705 -55.056 13.8801 -55.056 -47.0616 -39.8045 13.8801 -39.8045 -48.1867 GPRESSAVG: 714300 4.29908 -54.39 6.0447 -53.1168 -47.4937 -38.4738 23.7856 -32.3099 -55.486 ENERGY: 714300 2881.5442 12486.4613 6540.5059 251.5087 -120780.9501 1329.5521 0.0000 0.0000 31497.1471 -65794.2308 306.7145 -65576.0580 -65567.1962 308.7099 -144.5948 -107.5105 457794.8282 -30.2593 -32.8935 PRESSURE: 714350 200.49 -147.153 422.047 -147.153 208.64 93.9147 422.047 93.9147 120.649 GPRESSURE: 714350 137.716 -1.17816 417.092 -36.9285 277.12 87.259 396.706 -25.7384 161.157 PRESSAVG: 714350 62.0383 -58.268 8.86195 -58.268 27.5253 29.6821 8.86195 29.6821 -16.6124 GPRESSAVG: 714350 51.3796 -60.3689 2.7913 -63.8516 26.4638 37.5048 1.15881 26.6147 -2.62178 ENERGY: 714350 2879.0156 12442.0693 6572.2044 273.1242 -121147.1371 1441.1567 0.0000 0.0000 31853.6623 -65685.9046 310.1862 -65467.8868 -65461.0927 308.9452 176.5928 191.9978 457193.0534 24.3171 25.0739 LDB: TIME 6016.13 LOAD: AVG 2.57771 MAX 2.73717 PROXIES: TOTAL 426 MAXPE 7 MAXPATCH 8 None 0.657088 LDB: TIME 6016.13 LOAD: AVG 2.57771 MAX 2.6288 PROXIES: TOTAL 446 MAXPE 9 MAXPATCH 9 Refine 0.657088 PRESSURE: 714400 347.199 -302.246 -12.7932 -302.246 -169.716 -126.309 -12.7932 -126.309 15.874 GPRESSURE: 714400 380.077 -241.967 -114.591 -200.12 -272.847 -112.846 -99.1311 -180.445 71.5354 PRESSAVG: 714400 -29.8385 42.8986 -111.011 42.8986 -53.5484 -100.274 -111.011 -100.274 28.3462 GPRESSAVG: 714400 -25.555 55.9485 -110.979 62.4812 -55.2167 -98.191 -105.682 -112.525 19.0382 ENERGY: 714400 2872.8887 12409.9338 6588.6094 262.1591 -120776.4895 1411.2583 0.0000 0.0000 31641.8597 -65589.7805 308.1237 -65369.5228 -65369.6104 308.8905 64.4523 59.5886 457973.6394 -18.3469 -20.5778 PRESSURE: 714450 189.513 -136.696 -22.2909 -136.696 -374.393 152.788 -22.2909 152.788 -103.221 GPRESSURE: 714450 173.151 -289.131 -85.0166 -252.515 -290.599 152.068 83.4812 200.635 -84.9518 PRESSAVG: 714450 18.4766 -9.29006 -59.5446 -9.29006 14.3693 14.9024 -59.5446 14.9024 45.8291 GPRESSAVG: 714450 15.4427 -21.6097 -56.6342 -31.447 20.8072 23.7365 -72.793 21.7554 45.3403 ENERGY: 714450 2865.3424 12459.4294 6534.7985 254.8629 -120749.8700 1293.9700 0.0000 0.0000 31752.0055 -65589.4614 309.1963 -65367.2441 -65371.0280 308.8722 -96.0337 -67.4666 458424.5185 26.2250 27.1967 PRESSURE: 714500 -655.434 -148.212 95.8245 -148.212 -91.0465 13.9296 95.8245 13.9296 -343.058 GPRESSURE: 714500 -630.704 -55.9067 124.446 -52.1494 -50.0145 -83.4536 129.488 -15.0027 -264.028 PRESSAVG: 714500 14.7146 16.148 -8.08467 16.148 -36.3158 38.1537 -8.08467 38.1537 -89.6218 GPRESSAVG: 714500 21.3066 26.7274 -4.67176 14.0392 -37.0654 32.4362 -1.94369 25.8935 -87.9759 TIMING: 714500 CPU: 6012.77, 0.0283559/step Wall: 6012.77, 0.0283559/step, 0.295374 hours remaining, 81696 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: 714500 2906.7085 12449.2339 6510.5434 248.4286 -120741.1892 1179.2868 0.0000 0.0000 31799.5501 -65647.4379 309.6593 -65426.9562 -65421.9561 308.7476 -363.1796 -314.9155 458756.8046 -37.0743 -34.5783 PRESSURE: 714550 161.279 -211.147 -42.8781 -211.147 -359.214 -90.2962 -42.8781 -90.2962 -195.569 GPRESSURE: 714550 110.227 -146.22 38.9105 -45.5148 -283.934 -32.4293 -38.5143 123.581 -181.768 PRESSAVG: 714550 -16.1417 -24.7574 59.9593 -24.7574 4.15092 8.58015 59.9593 8.58015 -3.32829 GPRESSAVG: 714550 -15.7941 -32.8412 60.8244 -8.15254 3.06229 -1.85635 59.1029 22.2211 -1.5237 ENERGY: 714550 2928.6213 12226.8491 6488.2170 256.3601 -120835.4126 1428.0511 0.0000 0.0000 31882.3216 -65624.9924 310.4653 -65407.1322 -65391.2710 309.4455 -131.1680 -118.4914 458992.2831 -5.1064 -4.7518 PRESSURE: 714600 361.54 -65.1148 333.271 -65.1148 545.32 -99.8045 333.271 -99.8045 -99.2337 GPRESSURE: 714600 349.836 44.3703 282.04 -88.5312 623.646 -16.9689 315.515 -91.7874 -88.4444 PRESSAVG: 714600 -1.89237 -36.9946 -23.7711 -36.9946 31.5008 -74.9611 -23.7711 -74.9611 19.7472 GPRESSAVG: 714600 -1.07921 -28.8919 -28.9059 -39.9183 32.512 -74.3748 -21.1095 -83.2916 22.5878 ENERGY: 714600 2867.4003 12510.5608 6564.9451 241.1243 -121101.9179 1538.4161 0.0000 0.0000 31843.5988 -65535.8726 310.0882 -65311.3649 -65318.9611 309.6686 269.2087 295.0122 458492.4144 16.4519 18.0069 PRESSURE: 714650 -491.217 75.7818 -43.4552 75.7818 -715.66 -186.792 -43.4552 -186.792 98.4758 GPRESSURE: 714650 -508.089 28.8268 -102.615 67.5256 -701.812 -175.11 115.597 -76.6771 162.448 PRESSAVG: 714650 -70.0057 -9.65759 71.8747 -9.65759 -86.5665 124.158 71.8747 124.158 -88.0698 GPRESSAVG: 714650 -71.8644 -7.17803 74.5522 -11.5366 -81.3623 121.145 69.388 117.861 -89.8131 ENERGY: 714650 2953.4055 12516.3184 6552.2609 259.1509 -121034.2310 1235.6756 0.0000 0.0000 32010.9156 -65506.5041 311.7175 -65287.4434 -65278.8904 310.5029 -369.4672 -349.1512 458757.8774 -81.5473 -81.0132 PRESSURE: 714700 127.771 -14.2681 -82.7204 -14.2681 312.531 184.691 -82.7204 184.691 459.254 GPRESSURE: 714700 212.213 -109.691 -124.24 3.44791 231.364 251.572 59.2763 129.062 524.264 PRESSAVG: 714700 -52.8429 19.5423 53.8093 19.5423 -37.1264 -197.52 53.8093 -197.52 0.438394 GPRESSAVG: 714700 -47.9412 21.2322 51.9964 22.388 -41.5965 -191.507 58.0529 -185.139 2.51362 ENERGY: 714700 2846.7871 12519.6099 6565.6851 259.8057 -121043.9521 1448.6868 0.0000 0.0000 31709.5015 -65693.8758 308.7824 -65472.8031 -65466.9581 310.4052 299.8519 322.6138 458127.5670 -29.8436 -29.0080 PRESSURE: 714750 -145.855 490.948 118.556 490.948 -307.592 -181.573 118.556 -181.573 351.896 GPRESSURE: 714750 -24.5076 294.907 215.078 480.637 -181.251 -223.874 102.125 -66.1194 202.225 PRESSAVG: 714750 58.7849 14.5571 -108.184 14.5571 30.8052 92.8956 -108.184 92.8956 94.72 GPRESSAVG: 714750 62.9588 12.9231 -104.949 6.54315 31.0204 79.5647 -114.278 87.5009 93.1597 ENERGY: 714750 2900.1253 12530.6253 6526.4688 259.6025 -121021.2697 1382.1872 0.0000 0.0000 31654.4966 -65767.7640 308.2467 -65544.9093 -65547.3969 309.2854 -33.8500 -1.1779 458272.4874 61.4367 62.3796 PRESSURE: 714800 -37.0643 -154.678 224.957 -154.678 156.627 -222.555 224.957 -222.555 -126.043 GPRESSURE: 714800 -72.4634 -7.40916 227.553 -210.67 242.634 -207.957 106.67 -91.0226 -37.0263 PRESSAVG: 714800 29.2871 21.9931 70.1613 21.9931 42.464 -58.0877 70.1613 -58.0877 63.0571 GPRESSAVG: 714800 23.4043 15.6239 63.1779 34.7357 44.7742 -57.5384 68.6214 -59.748 72.7524 ENERGY: 714800 2871.1298 12395.6897 6485.5269 261.7966 -121140.9826 1449.7334 0.0000 0.0000 31785.9268 -65891.1793 309.5266 -65675.5499 -65648.9774 308.5203 -2.1601 44.3813 458709.8749 44.9361 46.9769 PRESSURE: 714850 -93.5968 115.33 -142.604 115.33 -265.402 -164.26 -142.604 -164.26 195.873 GPRESSURE: 714850 -1.00494 69.0135 -187.701 2.14127 -238.94 -204.195 -7.69505 -145.524 114.71 PRESSAVG: 714850 -72.1441 53.2439 36.7046 53.2439 -15.0949 0.707585 36.7046 0.707585 8.45559 GPRESSAVG: 714850 -68.1869 55.9835 37.2569 48.5451 -13.5853 3.55446 35.1597 -0.766127 -0.305744 ENERGY: 714850 2897.0262 12535.0604 6502.2968 275.3506 -121267.6151 1425.5770 0.0000 0.0000 31683.4915 -65948.8125 308.5291 -65725.7748 -65730.5221 308.5898 -54.3752 -41.7452 458484.8080 -26.2611 -27.3593 PRESSURE: 714900 139.745 -37.5865 62.1362 -37.5865 249.69 -28.0985 62.1362 -28.0985 -149.055 GPRESSURE: 714900 242.725 5.89117 -59.9945 9.8993 178.825 95.143 147.69 -5.93623 -75.0979 PRESSAVG: 714900 87.9051 23.3713 68.1796 23.3713 40.0523 -87.7358 68.1796 -87.7358 -6.22819 GPRESSAVG: 714900 95.8664 19.3423 67.9812 28.2792 38.8497 -76.0236 76.3623 -94.5835 -8.94087 ENERGY: 714900 2879.2612 12326.7562 6576.0179 242.5958 -121142.6372 1598.9710 0.0000 0.0000 31622.1298 -65896.9053 307.9316 -65674.0385 -65678.1492 308.6985 80.1265 115.4839 458137.7232 40.5764 41.9251 PRESSURE: 714950 57.5345 -283.019 171.476 -283.019 201.52 13.34 171.476 13.34 530.541 GPRESSURE: 714950 127.128 -280.89 202.566 -261.552 233.721 -18.9683 32.2885 -147.96 520.599 PRESSAVG: 714950 -48.1663 49.846 102.084 49.846 12.2313 -91.3751 102.084 -91.3751 87.2802 GPRESSAVG: 714950 -52.5986 40.6212 104.934 51.8456 13.0908 -99.2043 95.8889 -86.5784 89.7855 ENERGY: 714950 2866.1871 12427.1421 6581.4543 267.4168 -120982.8838 1335.3028 0.0000 0.0000 31560.0446 -65945.3360 307.3270 -65724.2581 -65723.4522 308.4119 263.1985 293.8161 459545.3728 17.1150 16.7592 WRITING COORDINATES TO DCD FILE AT STEP 715000 WRITING COORDINATES TO RESTART FILE AT STEP 715000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 715000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 715000 81.6805 -338.101 -442.378 -338.101 34.562 21.4087 -442.378 21.4087 -222.728 GPRESSURE: 715000 170.591 -474.62 -523.596 -103.042 -65.64 123.921 -371.354 0.161591 -228.033 PRESSAVG: 715000 -47.5728 -142.883 -103.421 -142.883 -71.1678 -26.3571 -103.421 -26.3571 6.72695 GPRESSAVG: 715000 -50.1692 -148.228 -103.837 -145.5 -76.1426 -26.5844 -101.99 -38.4279 7.79687 TIMING: 715000 CPU: 6026.82, 0.0281105/step Wall: 6026.82, 0.0281105/step, 0.288913 hours remaining, 81797 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: 715000 2899.1706 12434.4304 6547.4063 255.1958 -120995.1913 1414.3380 0.0000 0.0000 31648.8870 -65795.7632 308.1921 -65576.4892 -65569.2831 308.2670 -35.4953 -41.0274 458227.2352 -37.3379 -39.5050 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 715000 PRESSURE: 715050 134.482 -41.7835 172.264 -41.7835 150.826 -243.061 172.264 -243.061 -58.2333 GPRESSURE: 715050 197.773 -46.2546 126.627 59.5639 118.958 -101.708 51.753 -370.922 -44.2973 PRESSAVG: 715050 -5.47265 -105.281 -45.5188 -105.281 -5.45507 -60.1954 -45.5188 -60.1954 -46.9357 GPRESSAVG: 715050 -8.05029 -92.9811 -46.7279 -118.84 -3.81658 -56.1053 -59.1093 -49.4725 -52.3082 ENERGY: 715050 2839.5065 12291.1986 6503.9420 258.3138 -121104.7567 1483.3277 0.0000 0.0000 31769.2152 -65959.2528 309.3639 -65739.2238 -65731.8728 308.6215 75.6918 90.8113 457500.4191 -19.2878 -21.3917 PRESSURE: 715100 -502.053 123.339 208.237 123.339 -274.741 345.333 208.237 345.333 -211.583 GPRESSURE: 715100 -427.877 86.0829 143.173 168.183 -260.755 242.175 47.9441 143.331 -219.759 PRESSAVG: 715100 -45.2423 -10.4365 145.271 -10.4365 63.612 -73.5377 145.271 -73.5377 14.2629 GPRESSAVG: 715100 -45.546 -23.5912 140.037 -0.265116 59.1351 -78.1205 152.538 -72.2411 16.0471 ENERGY: 715100 2903.0560 12358.0971 6533.9239 244.5889 -120943.1316 1399.2893 0.0000 0.0000 31613.2245 -65890.9520 307.8448 -65669.8037 -65670.6632 308.2856 -329.4590 -302.7970 458377.6844 10.8776 9.8787 PRESSURE: 715150 129.853 119.519 137.295 119.519 -114.778 257.339 137.295 257.339 407.425 GPRESSURE: 715150 238.309 57.996 100.904 80.3611 -93.2387 126.679 40.8835 377.112 276.471 PRESSAVG: 715150 -11.0613 -73.2306 -53.2262 -73.2306 -37.313 67.389 -53.2262 67.389 161.448 GPRESSAVG: 715150 -13.4006 -66.9245 -49.276 -72.6688 -31.8942 68.1599 -49.9927 68.9013 154.407 ENERGY: 715150 2951.5279 12383.9897 6532.9525 255.1086 -121050.7370 1563.5000 0.0000 0.0000 31653.0832 -65710.5752 308.2330 -65489.6242 -65488.9316 308.9019 140.8334 140.5138 458745.8670 37.6913 36.3708 PRESSURE: 715200 -200.83 -152.533 342.255 -152.533 -398.213 -150.573 342.255 -150.573 -496.211 GPRESSURE: 715200 -94.5648 -243.64 284.169 -244.399 -427.552 -21.5689 363.666 -198.178 -522.11 PRESSAVG: 715200 47.8036 -82.8803 93.0456 -82.8803 -17.8917 -5.10638 93.0456 -5.10638 15.5569 GPRESSAVG: 715200 51.4499 -82.723 91.0092 -92.1683 -17.3368 6.55421 93.6868 -8.02742 15.247 ENERGY: 715200 2932.3156 12406.2877 6564.9206 270.7650 -120890.8179 1332.0060 0.0000 0.0000 31713.6375 -65670.8855 308.8227 -65447.1463 -65452.7719 309.6653 -365.0846 -348.0757 459645.8941 15.1563 16.4534 PRESSURE: 715250 370.85 -106.162 26.9498 -106.162 286.004 14.4673 26.9498 14.4673 378.08 GPRESSURE: 715250 434.034 -8.34991 97.1215 28.9999 196.19 -15.3115 -95.0417 28.7616 424.741 PRESSAVG: 715250 -78.381 -68.4713 106.01 -68.4713 -44.5921 -105.333 106.01 -105.333 -15.2025 GPRESSAVG: 715250 -82.454 -64.1121 107.995 -72.733 -45.9117 -101.771 111.398 -99.3713 -11.4305 ENERGY: 715250 2904.2081 12558.7208 6546.5532 248.9870 -121149.3424 1605.7838 0.0000 0.0000 31779.8935 -65505.1960 309.4678 -65279.9474 -65295.5978 308.5283 344.9778 351.6547 459105.4312 -46.0585 -46.5987 PRESSURE: 715300 -217.366 308.065 199.201 308.065 -238.77 289.026 199.201 289.026 165.273 GPRESSURE: 715300 -80.7944 198.21 130.348 255.208 -244.406 99.677 333.209 367.303 108.974 PRESSAVG: 715300 12.5753 -52.1661 -83.6418 -52.1661 -14.5126 -21.7413 -83.6418 -21.7413 -45.0051 GPRESSAVG: 715300 18.7431 -48.6481 -73.5185 -37.6215 -17.516 -19.3299 -93.9138 -31.4001 -42.0417 ENERGY: 715300 2875.8400 12403.9957 6556.0210 277.8301 -120668.7034 1312.5892 0.0000 0.0000 31781.6857 -65460.7417 309.4853 -65239.5981 -65236.6712 309.6640 -96.9545 -72.0755 459255.1126 -15.6475 -13.6049 PRESSURE: 715350 -160.524 -152.212 -103.665 -152.212 -389.872 -6.56472 -103.665 -6.56472 -141.216 GPRESSURE: 715350 -270.558 -102.787 -188.913 -324.138 -235.039 -19.3597 12.3905 10.4763 -100.823 PRESSAVG: 715350 -42.0401 109.945 85.1361 109.945 27.3838 42.6603 85.1361 42.6603 91.9728 GPRESSAVG: 715350 -45.8676 108.259 66.0358 88.4541 35.536 39.0407 93.6157 43.1315 91.1315 ENERGY: 715350 2906.9561 12530.6576 6539.5060 278.8867 -120837.6976 1302.6665 0.0000 0.0000 31872.0809 -65406.9438 310.3656 -65183.4269 -65190.2813 309.9504 -230.5372 -202.1401 458507.6444 25.7722 26.9333 PRESSURE: 715400 -71.9149 -119.958 301.378 -119.958 -38.161 -70.7977 301.378 -70.7977 -55.2897 GPRESSURE: 715400 3.17768 -130.056 209.692 29.3133 -110.248 22.453 392.239 -130.022 62.4034 PRESSAVG: 715400 -8.68876 17.3237 38.6386 17.3237 -11.6127 -12.7644 38.6386 -12.7644 -25.2286 GPRESSAVG: 715400 -0.21716 22.7165 45.0465 27.2154 -12.2059 -16.4704 34.0768 -4.40684 -29.844 ENERGY: 715400 2873.7928 12332.9754 6569.8378 244.3025 -121000.6132 1456.2353 0.0000 0.0000 31937.6118 -65585.8575 311.0037 -65363.1994 -65363.6840 310.6670 -55.1218 -14.8890 458567.0056 -15.1767 -14.0890 PRESSURE: 715450 -435.193 -7.05748 -0.410923 -7.05748 33.8734 -271.327 -0.410923 -271.327 -331.298 GPRESSURE: 715450 -454.989 -135.455 5.66312 110.837 138.08 -244.474 -32.3172 -385.634 -271.09 PRESSAVG: 715450 -30.7585 6.6148 127.898 6.6148 42.2857 -140.12 127.898 -140.12 19.7961 GPRESSAVG: 715450 -37.0662 3.0082 120.283 6.52678 42.8113 -147.982 132.604 -141.756 27.0297 ENERGY: 715450 2924.8392 12550.9600 6526.6066 253.3728 -120884.4245 1352.9740 0.0000 0.0000 31711.5260 -65564.1458 308.8021 -65340.1349 -65344.8290 309.8302 -244.2060 -195.9997 459075.6607 10.4411 10.9249 PRESSURE: 715500 184.05 66.0215 -9.88371 66.0215 -126.518 -97.2962 -9.88371 -97.2962 274.916 GPRESSURE: 715500 183.152 1.39708 16.4748 78.6932 -161.144 -38.6885 21.9137 -107.27 351.51 PRESSAVG: 715500 -36.6307 59.9536 54.4425 59.9536 -63.5381 -65.9428 54.4425 -65.9428 -1.26827 GPRESSAVG: 715500 -32.8364 53.1194 69.6326 53.1987 -62.6555 -60.9382 42.6728 -67.1028 -6.22408 TIMING: 715500 CPU: 6040.96, 0.0282715/step Wall: 6040.96, 0.0282715/step, 0.286641 hours remaining, 81692 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: 715500 2869.4239 12666.4344 6543.6004 255.9451 -121457.8790 1693.4662 0.0000 0.0000 31909.0712 -65519.9379 310.7258 -65298.6054 -65295.1060 310.2179 110.8159 124.5058 457627.5839 -33.8124 -33.9053 PRESSURE: 715550 -256.929 -126.063 -56.1994 -126.063 -195.954 -85.8793 -56.1994 -85.8793 169.556 GPRESSURE: 715550 -219.677 21.0304 8.27735 -164.938 -159.705 -79.005 -75.0211 99.4704 122.678 PRESSAVG: 715550 37.7824 -13.7447 -13.4609 -13.7447 37.1607 -125.389 -13.4609 -125.389 62.1728 GPRESSAVG: 715550 37.1494 -0.0922892 -15.0809 -13.943 31.6972 -107.762 -8.36857 -125.572 68.6741 ENERGY: 715550 2917.1023 12410.7613 6558.0550 242.4805 -120745.6097 1358.5807 0.0000 0.0000 31877.5713 -65381.0587 310.4190 -65160.4621 -65151.7132 310.8397 -94.4423 -85.5681 458583.3659 45.7053 45.8403 PRESSURE: 715600 -174.689 -96.2453 36.9926 -96.2453 -167.397 232.811 36.9926 232.811 361.171 GPRESSURE: 715600 -141.817 -16.6543 -129.809 -75.1544 -130.63 276.277 -23.6102 197.479 379.617 PRESSAVG: 715600 -31.9399 -75.6488 -78.3547 -75.6488 -59.9557 -16.3572 -78.3547 -16.3572 30.8731 GPRESSAVG: 715600 -41.3526 -75.7563 -82.7845 -64.5991 -51.0784 -38.4807 -74.6957 -12.4515 26.6931 ENERGY: 715600 2892.6211 12623.2229 6527.6794 269.6711 -120930.7569 1324.1198 0.0000 0.0000 31847.2460 -65446.1965 310.1237 -65221.3158 -65231.3682 310.3565 6.3616 35.7235 458870.1357 -20.3408 -21.9126 PRESSURE: 715650 -295.305 0.410924 67.2424 0.410924 -120.121 137.381 67.2424 137.381 115.925 GPRESSURE: 715650 -311.819 -1.29306 136.215 -23.9471 -92.4116 332.115 128.138 255.073 192.337 PRESSAVG: 715650 2.58461 17.4063 137.137 17.4063 -110.06 -8.83148 137.137 -8.83148 -45.6292 GPRESSAVG: 715650 7.98932 4.78477 143.045 12.9356 -121.301 1.66671 128.696 4.87332 -37.4329 ENERGY: 715650 2803.7491 12517.3448 6538.1755 261.2456 -120793.2951 1284.6626 0.0000 0.0000 31826.2811 -65561.8365 309.9196 -65342.9371 -65329.9942 309.8543 -99.8337 -70.6310 458658.0689 -51.0350 -50.2481 PRESSURE: 715700 2.94336 -26.4892 207.975 -26.4892 182.97 135.455 207.975 135.455 469.817 GPRESSURE: 715700 18.1371 -47.8974 185.568 79.2214 203.112 57.0848 179.563 123.966 487.217 PRESSAVG: 715700 -8.73286 -64.7478 96.0712 -64.7478 -47.6095 -75.4977 96.0712 -75.4977 11.7998 GPRESSAVG: 715700 -11.8325 -62.5831 97.0901 -58.8326 -43.8373 -65.0484 105.854 -88.5696 10.0618 ENERGY: 715700 2800.0910 12474.7154 6585.0254 252.0244 -120824.5632 1400.5466 0.0000 0.0000 31730.2653 -65581.8950 308.9846 -65360.2769 -65363.3703 308.9619 218.5769 236.1554 458857.5972 -14.8475 -15.2027 PRESSURE: 715750 149.468 67.3987 -81.9963 67.3987 -50.8388 -227.426 -81.9963 -227.426 -65.6824 GPRESSURE: 715750 186.455 -17.5912 -27.0247 89.2577 -101.499 -159.586 -238.261 -224.293 13.3629 PRESSAVG: 715750 -43.6672 -7.48286 3.36428 -7.48286 75.0544 -35.3929 3.36428 -35.3929 54.4304 GPRESSAVG: 715750 -48.5216 -4.63532 9.17571 -16.1834 74.8596 -51.4658 -0.722803 -28.8319 55.7928 ENERGY: 715750 2866.7354 12526.6887 6571.8240 244.3611 -121141.6419 1378.9651 0.0000 0.0000 31947.2993 -65605.7683 311.0980 -65386.2154 -65379.2832 308.7366 10.9824 32.7729 457517.0630 28.6058 27.3769 PRESSURE: 715800 -252.918 365.321 -52.1117 365.321 34.8498 -19.3307 -52.1117 -19.3307 7.74333 GPRESSURE: 715800 9.54447 269.11 -57.8672 275.232 -92.6845 118.283 -115.677 18.0983 -32.566 PRESSAVG: 715800 41.305 42.0618 31.5597 42.0618 -53.5504 71.6938 31.5597 71.6938 75.2799 GPRESSAVG: 715800 48.5195 46.2677 30.1673 45.1806 -56.6714 77.0799 28.1473 73.2725 73.6683 ENERGY: 715800 2889.4798 12437.8591 6506.5684 248.3603 -121079.9233 1311.7349 0.0000 0.0000 32016.2868 -65669.6339 311.7698 -65450.8905 -65438.3099 310.0230 -70.1084 -38.5687 457179.3832 21.0115 21.8388 PRESSURE: 715850 -8.10565 -26.6912 -19.7814 -26.6912 -90.8683 37.8922 -19.7814 37.8922 229.789 GPRESSURE: 715850 -38.1891 30.2691 65.2143 -19.4103 -40.1231 -89.5137 -37.433 -0.570124 267.038 PRESSAVG: 715850 -27.1934 34.0034 71.4583 34.0034 -48.8664 201.22 71.4583 201.22 6.07141 GPRESSAVG: 715850 -24.3307 28.494 82.7934 41.5552 -48.9852 209.777 64.7874 185.226 4.47633 ENERGY: 715850 2897.0007 12515.1110 6533.0836 246.2063 -120855.9115 1210.6207 0.0000 0.0000 31854.3933 -65599.4958 310.1933 -65380.4582 -65368.0198 310.9035 43.6051 62.9086 457749.3146 -23.3295 -22.9465 PRESSURE: 715900 159.557 95.1985 81.9759 95.1985 95.8738 145.52 81.9759 145.52 -7.15131 GPRESSURE: 715900 112.551 215.588 119.179 105.201 176.863 -69.0727 172.662 181.922 78.356 PRESSAVG: 715900 -20.0569 106.398 63.0212 106.398 -57.6769 67.4733 63.0212 67.4733 4.91984 GPRESSAVG: 715900 -30.6292 115.789 56.0886 96.2845 -51.5789 59.0597 78.8692 55.1905 9.18704 ENERGY: 715900 2927.2931 12487.5372 6576.1660 274.8326 -120934.7423 1387.2996 0.0000 0.0000 31694.4808 -65587.1329 308.6361 -65363.0024 -65370.3966 310.0281 82.7598 122.5898 457679.0319 -24.2713 -24.3403 PRESSURE: 715950 172.939 -16.4588 100.378 -16.4588 61.531 -101.257 100.378 -101.257 -422.532 GPRESSURE: 715950 292.52 29.1799 219.919 39.0764 -45.8156 16.801 118.388 -35.0921 -383.566 PRESSAVG: 715950 44.5167 44.135 36.0962 44.135 82.9087 25.6 36.0962 25.6 26.7187 GPRESSAVG: 715950 47.1801 42.1463 43.4542 48.0466 77.2641 30.4943 33.7882 33.5045 25.6973 ENERGY: 715950 2881.8527 12575.7374 6489.5869 242.7199 -120913.4451 1253.2155 0.0000 0.0000 31721.0848 -65749.2479 308.8952 -65529.4973 -65521.6525 309.2113 -62.6873 -45.6204 457363.4094 51.3813 50.0472 WRITING COORDINATES TO DCD FILE AT STEP 716000 WRITING COORDINATES TO RESTART FILE AT STEP 716000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 716000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 716000 -191.681 3.65281 343.127 3.65281 -143.491 61.6032 343.127 61.6032 -75.4601 GPRESSURE: 716000 -124.923 -109.458 405.483 73.347 -93.6587 34.3945 205.684 -80.0624 -57.8807 PRESSAVG: 716000 -31.4193 28.9286 -35.2145 28.9286 -36.4113 -29.7132 -35.2145 -29.7132 40.8029 GPRESSAVG: 716000 -28.8947 22.1465 -41.3349 27.0927 -32.6369 -29.8255 -22.3957 -34.0598 41.3259 TIMING: 716000 CPU: 6055.23, 0.0285483/step Wall: 6055.23, 0.0285482/step, 0.285482 hours remaining, 81790 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: 716000 2912.5799 12438.8908 6569.1206 265.3904 -121134.7536 1367.1914 0.0000 0.0000 31632.9818 -65948.5988 308.0372 -65726.7615 -65733.1109 308.8613 -136.8772 -92.1540 458523.0485 -9.0093 -6.7352 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 716000 PRESSURE: 716050 -14.4643 420.49 189.104 420.49 -197.681 -221.83 189.104 -221.83 16.9706 GPRESSURE: 716050 -29.6571 217.836 342.564 287.601 -35.0099 -248.52 92.5039 -203.132 -15.6536 PRESSAVG: 716050 57.442 -0.786586 82.1815 -0.786586 -53.3368 -5.14783 82.1815 -5.14783 92.4358 GPRESSAVG: 716050 60.5199 1.7893 87.6826 -5.37202 -47.606 -16.025 67.5107 1.78581 82.2358 ENERGY: 716050 2907.2859 12368.3930 6523.9091 260.3896 -120982.7830 1411.0186 0.0000 0.0000 31613.5550 -65898.2318 307.8481 -65680.3584 -65671.0183 308.1442 -65.0583 -26.7735 459313.7354 32.1803 31.7166 PRESSURE: 716100 100.537 27.0641 -183.054 27.0641 176.773 325.759 -183.054 325.759 22.7061 GPRESSURE: 716100 99.276 26.2664 -198.794 201.142 172.093 362.967 -151.428 297.245 107.282 PRESSAVG: 716100 -39.5494 86.0235 29.7567 86.0235 32.3813 73.6319 29.7567 73.6319 42.4749 GPRESSAVG: 716100 -40.1719 84.3633 30.6784 86.3345 21.7249 76.9977 36.1156 72.8665 49.9542 ENERGY: 716100 2892.9941 12307.8084 6515.5197 241.7404 -121115.2214 1497.6065 0.0000 0.0000 31830.1705 -65829.3819 309.9574 -65606.6836 -65615.0132 308.6171 100.0055 126.2172 459084.2513 11.7690 10.5024 PRESSURE: 716150 67.5728 38.2656 20.1268 38.2656 -108.033 302.029 20.1268 302.029 390.267 GPRESSURE: 716150 22.0943 132.666 -35.9764 -6.59317 -116.52 206.978 -93.401 130.999 466.756 PRESSAVG: 716150 101.773 104 -14.5588 104 -55.0877 151.033 -14.5588 151.033 -69.5646 GPRESSAVG: 716150 97.7628 111.878 1.87061 107.143 -55.4506 149.674 -24.7093 142.054 -64.7247 ENERGY: 716150 2855.5871 12490.6325 6480.6177 258.7723 -121391.7586 1703.7338 0.0000 0.0000 31669.7622 -65932.6530 308.3954 -65708.4948 -65718.1471 308.6319 116.6021 124.1103 459465.4995 -7.6264 -7.4708 PRESSURE: 716200 179.752 352.698 -52.8163 352.698 521.155 397.817 -52.8163 397.817 291.064 GPRESSURE: 716200 207.881 317.812 -51.2514 220.112 463.338 445.181 -18.6508 449.132 448.793 PRESSAVG: 716200 -69.2565 128.305 61.6322 128.305 108.933 156.264 61.6322 156.264 -11.8988 GPRESSAVG: 716200 -65.457 128.742 46.0762 120.848 112.379 156.588 71.6211 148.533 -17.0577 ENERGY: 716200 2854.3426 12282.5142 6584.9202 256.1463 -121319.5498 1689.6324 0.0000 0.0000 31653.5869 -65998.4072 308.2379 -65780.3683 -65767.7345 307.4441 330.6571 373.3370 457841.8917 9.2593 9.9546 PRESSURE: 716250 -376.979 280.42 -143.848 280.42 -436.711 -311.518 -143.848 -311.518 -475.802 GPRESSURE: 716250 -373.366 334.822 -85.7967 171.233 -430.61 -201.319 -208.144 -252.776 -417.814 PRESSAVG: 716250 -35.0911 160.527 138.36 160.527 29.0769 -0.619837 138.36 -0.619837 41.1754 GPRESSAVG: 716250 -30.8899 155.743 144.121 173.472 26.6981 5.99318 143.985 3.57515 38.8247 ENERGY: 716250 2805.5388 12340.4603 6543.0538 268.1773 -120699.2105 1074.7561 0.0000 0.0000 31597.9796 -66069.2448 307.6964 -65851.8574 -65840.0393 308.6059 -429.8308 -407.2635 459539.3680 11.7204 11.5443 PRESSURE: 716300 153.226 58.8186 -62.7634 58.8186 138.065 -184.414 -62.7634 -184.414 -298.641 GPRESSURE: 716300 114.738 -30.2759 62.8373 271.341 165.21 -155.722 -203.901 -312.623 -202.09 PRESSAVG: 716300 -47.3727 50.6843 -5.37793 50.6843 -4.61079 -26.6625 -5.37793 -26.6625 30.2415 GPRESSAVG: 716300 -57.8761 43.648 -6.24814 53.705 1.72511 -29.3715 -9.56689 -32.5927 36.0524 ENERGY: 716300 2855.5235 12391.4649 6553.9142 263.1648 -120926.7420 1278.6230 0.0000 0.0000 31537.9219 -66046.1296 307.1116 -65825.1151 -65830.8076 306.9632 -2.4501 25.9530 458722.0413 -7.2473 -6.6995 PRESSURE: 716350 17.6542 -19.7559 193.166 -19.7559 209.615 85.035 193.166 85.035 207.366 GPRESSURE: 716350 101.742 -46.5827 211.072 100.604 180.736 79.9944 -55.6513 128.474 250.686 PRESSAVG: 716350 11.8883 16.9192 -0.355022 16.9192 148.358 106.208 -0.355022 106.208 -34.0226 GPRESSAVG: 716350 14.9008 11.5428 -10.381 34.8365 148.681 111.73 -8.2985 104.471 -42.4684 ENERGY: 716350 2816.5519 12305.8841 6553.6198 255.2639 -120979.2914 1464.5810 0.0000 0.0000 31547.9792 -66035.4115 307.2095 -65815.4260 -65818.7945 307.4625 144.8784 177.7216 458437.3075 42.0745 40.3711 PRESSURE: 716400 154.563 -197.425 34.4614 -197.425 48.9171 -290.302 34.4614 -290.302 -183.87 GPRESSURE: 716400 183.517 -174.602 -57.3431 -222.065 192.197 -246.458 193.78 -227.471 -245.356 PRESSAVG: 716400 73.8765 50.3169 52.1829 50.3169 -38.7524 64.0374 52.1829 64.0374 -9.64644 GPRESSAVG: 716400 71.3791 53.7869 57.0442 33.8206 -36.4319 69.7494 55.9934 68.8659 -6.12572 ENERGY: 716400 2843.4523 12243.4289 6588.9673 272.0548 -120992.1036 1411.9090 0.0000 0.0000 31655.3819 -65976.9094 308.2554 -65757.8179 -65759.0841 307.3470 6.5366 43.4524 458422.7721 8.4925 9.6072 PRESSURE: 716450 189.677 150.545 -0.932922 150.545 -101.099 389.761 -0.932922 389.761 263.983 GPRESSURE: 716450 251.208 172.236 70.6043 156.003 -67.2625 413.649 58.9807 302.708 228.721 PRESSAVG: 716450 87.6666 30.0498 -58.7623 30.0498 66.3723 33.7076 -58.7623 33.7076 38.364 GPRESSAVG: 716450 80.5296 32.2141 -59.212 28.6798 67.8232 20.5162 -52.4359 23.9522 40.4653 ENERGY: 716450 2821.2714 12253.7997 6622.8215 254.6350 -120883.5226 1388.9437 0.0000 0.0000 31602.5576 -65939.4938 307.7410 -65720.3360 -65724.6171 307.1269 117.5205 137.5557 459469.6321 64.1343 62.9393 PRESSURE: 716500 425.913 26.6134 182.266 26.6134 253.009 320.103 182.266 320.103 169.944 GPRESSURE: 716500 532.464 105.451 215.585 16.7008 254.38 324.189 60.6508 331.291 176.978 PRESSAVG: 716500 -35.8998 144.337 6.39094 144.337 -90.064 -21.9426 6.39094 -21.9426 26.2737 GPRESSAVG: 716500 -36.0037 140.785 11.1198 154.632 -95.684 -26.6212 6.00146 -23.9031 34.1787 TIMING: 716500 CPU: 6069.63, 0.0287964/step Wall: 6069.63, 0.0287964/step, 0.283964 hours remaining, 81699 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: 716500 2801.4270 12314.6695 6551.7128 263.3348 -121063.5375 1545.2061 0.0000 0.0000 31661.0899 -65926.0973 308.3110 -65706.4642 -65711.2991 308.0791 282.9554 321.2739 459324.7236 -33.2300 -32.5030 PRESSURE: 716550 -32.7878 -31.9194 -164.472 -31.9194 107.285 5.6068 -164.472 5.6068 -394.206 GPRESSURE: 716550 -51.792 -6.0814 -169.326 -200.504 240.112 -64.2324 -197.576 -12.246 -439.652 PRESSAVG: 716550 0.169391 13.3548 4.52912 13.3548 -9.43356 62.0299 4.52912 62.0299 -82.7197 GPRESSAVG: 716550 1.3798 19.1448 8.18536 11.8643 -5.14904 67.6022 -0.922866 58.3436 -86.8305 ENERGY: 716550 2800.4045 12243.7458 6640.8884 265.2392 -120837.6577 1415.7092 0.0000 0.0000 31612.2538 -65859.4167 307.8354 -65643.3920 -65633.3134 307.1994 -106.5695 -83.7772 459920.2973 -30.6613 -30.1999 PRESSURE: 716600 -99.9696 -10.1029 187.388 -10.1029 2.7357 -282.254 187.388 -282.254 209.005 GPRESSURE: 716600 -73.6008 78.1802 72.5811 -72.155 30.9089 -324.221 172.588 -130.112 231.619 PRESSAVG: 716600 -32.583 96.1836 -56.723 96.1836 136.845 52.9664 -56.723 52.9664 93.7173 GPRESSAVG: 716600 -32.1762 92.4479 -54.0341 92.993 143.828 40.5792 -58.7478 64.9788 86.6735 ENERGY: 716600 2792.8796 12471.3638 6603.9782 248.6608 -120879.0128 1309.3719 0.0000 0.0000 31623.5841 -65829.1743 307.9457 -65610.7576 -65606.6184 307.7109 37.2569 62.9756 459502.3095 65.9931 66.1084 PRESSURE: 716650 -325.891 132.68 -407.812 132.68 185.242 -287.676 -407.812 -287.676 -97.2875 GPRESSURE: 716650 -213.65 207.258 -345.341 20.0974 158.778 -366.133 -426.665 -46.368 -97.1342 PRESSAVG: 716650 -17.6406 48.2101 -36.7876 48.2101 40.5872 -21.9253 -36.7876 -21.9253 -105.623 GPRESSAVG: 716650 -28.7986 38.5216 -37.7158 43.3721 31.1746 -12.7146 -41.7614 -24.3497 -95.6665 ENERGY: 716650 2885.9137 12380.9701 6610.8987 253.1352 -120896.5614 1400.4555 0.0000 0.0000 31649.8668 -65715.3213 308.2017 -65494.2902 -65498.7151 308.4133 -79.3120 -50.6687 458930.7798 -27.5587 -31.0968 PRESSURE: 716700 -225.963 361.763 99.2071 361.763 113.546 -153.591 99.2071 -153.591 -54.5108 GPRESSURE: 716700 -121.798 307.59 154.834 355.968 107.239 -178.398 101.554 -243.908 -100.308 PRESSAVG: 716700 -20.649 0.695694 -38.661 0.695694 -89.3264 -44.3532 -38.661 -44.3532 -28.9311 GPRESSAVG: 716700 -16.9546 12.4781 -41.6649 3.58892 -85.578 -47.2499 -30.3507 -41.7652 -35.505 ENERGY: 716700 2881.9596 12327.3859 6544.5075 257.9326 -120900.5334 1309.6698 0.0000 0.0000 31887.6381 -65691.4397 310.5170 -65473.0190 -65466.2306 309.4801 -55.6425 -38.2888 457983.0194 -46.3022 -46.0125 PRESSURE: 716750 -311.31 107.358 46.4667 107.358 -152.47 -173.677 46.4667 -173.677 286.57 GPRESSURE: 716750 -342.956 35.6385 122.44 101.548 -143.062 -32.6588 24.6036 -162.83 327.307 PRESSAVG: 716750 13.4307 88.9416 1.92993 88.9416 74.8016 -98.6793 1.92993 -98.6793 38.0672 GPRESSAVG: 716750 23.2474 87.8825 8.78107 98.1691 66.5766 -102.71 -9.08753 -97.8859 40.204 ENERGY: 716750 2789.2639 12466.0235 6629.4016 261.1760 -120984.6189 1375.6576 0.0000 0.0000 31713.3792 -65749.7172 308.8201 -65531.2074 -65525.4802 310.0852 -59.0703 -52.9038 458948.0158 42.0999 43.3427 PRESSURE: 716800 49.6382 -101.295 269.052 -101.295 87.5767 156.297 269.052 156.297 -475.805 GPRESSURE: 716800 45.6332 4.62456 361.357 -70.6408 101.681 180.168 57.2902 80.3032 -385.832 PRESSAVG: 716800 -42.8514 99.6518 61.551 99.6518 -6.56623 -28.9847 61.551 -28.9847 -18.0249 GPRESSAVG: 716800 -54.1579 89.6325 64.0005 104.2 5.62734 -22.344 57.8687 -26.8623 -18.0932 ENERGY: 716800 2914.4315 12377.0117 6583.5588 262.6363 -120876.3664 1257.4074 0.0000 0.0000 31668.9437 -65812.3769 308.3874 -65591.7512 -65591.9454 308.5720 -112.8634 -79.5060 459819.1352 -22.4808 -22.2079 PRESSURE: 716850 -372.364 77.0741 -180.523 77.0741 -305.099 -68.4757 -180.523 -68.4757 -110.126 GPRESSURE: 716850 -280.352 -92.5332 -233.82 115.417 -269.878 -99.2475 -221.241 -57.9293 -148.558 PRESSAVG: 716850 -63.7292 33.964 -40.67 33.964 -27.5491 60.3723 -40.67 60.3723 -15.922 GPRESSAVG: 716850 -47.9253 40.8688 -45.4012 28.3475 -29.038 54.046 -33.2691 55.6559 -20.1666 ENERGY: 716850 2908.7358 12486.8274 6517.9227 252.5763 -120833.2015 1171.9344 0.0000 0.0000 31839.7035 -65655.5014 310.0503 -65433.3439 -65437.8328 308.9023 -262.5300 -232.9293 459709.3051 -35.7334 -32.3766 PRESSURE: 716900 271.834 107.447 170.835 107.447 -100.087 96.8999 170.835 96.8999 -514.241 GPRESSURE: 716900 191.707 174.869 115.901 135.153 -124.435 214.101 236.371 239.141 -375.68 PRESSAVG: 716900 -12.9412 22.1041 -96.0868 22.1041 -61.4251 101.747 -96.0868 101.747 4.1772 GPRESSAVG: 716900 -17.5838 21.6169 -97.8096 25.8478 -61.2118 116.799 -104.299 104.544 8.56665 ENERGY: 716900 2868.4941 12558.7431 6489.5451 238.3100 -120973.7068 1448.9784 0.0000 0.0000 31735.2168 -65634.4192 309.0328 -65414.3121 -65408.5389 309.1125 -114.1644 -102.8027 459549.1099 -23.3964 -23.4097 PRESSURE: 716950 -342.958 -236.13 -138.249 -236.13 -675.028 11.2507 -138.249 11.2507 -344.344 GPRESSURE: 716950 -299.906 -188.087 -138.3 -132.724 -615.444 -72.6906 -217.29 162.779 -414.6 PRESSAVG: 716950 -19.1204 -124.206 73.5707 -124.206 1.99737 78.7912 73.5707 78.7912 2.43564 GPRESSAVG: 716950 -9.97333 -116.04 77.1861 -128.916 -0.977852 70.7245 91.0097 85.0435 -3.71039 ENERGY: 716950 2861.0729 12383.1372 6537.5108 253.3191 -120699.0932 1216.9553 0.0000 0.0000 31813.4255 -65633.6725 309.7944 -65414.9277 -65402.1044 309.5906 -454.1098 -443.3162 460100.0482 -4.8958 -4.8872 WRITING COORDINATES TO DCD FILE AT STEP 717000 WRITING COORDINATES TO RESTART FILE AT STEP 717000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 717000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 717000 -97.4508 -9.26788 -159.321 -9.26788 -91.4787 138.072 -159.321 138.072 -43.3995 GPRESSURE: 717000 -47.3041 -88.5013 -54.9429 87.2689 14.749 227.899 -304.346 133.113 -123.059 PRESSAVG: 717000 29.2455 -21.3472 -74.387 -21.3472 -85.255 96.3396 -74.387 96.3396 -4.61792 GPRESSAVG: 717000 29.6229 -23.6973 -70.2699 -17.8533 -82.1601 95.6421 -81.5012 91.7376 -8.51953 TIMING: 717000 CPU: 6083.83, 0.0284071/step Wall: 6083.83, 0.0284071/step, 0.27618 hours remaining, 81719 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: 717000 2906.9931 12383.1172 6450.4727 259.2301 -120743.5275 1338.9993 0.0000 0.0000 31848.0660 -65556.6489 310.1317 -65332.7111 -65340.0751 309.5171 -77.4430 -51.8715 459884.7289 -20.2091 -20.3523 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 717000 PRESSURE: 717050 0.0908579 245.376 79.5659 245.376 136.811 113.078 79.5659 113.078 96.5106 GPRESSURE: 717050 -35.1016 209.243 90.8075 244.226 189.688 101.715 197.317 231.044 170.475 PRESSAVG: 717050 39.399 -80.6989 -149.611 -80.6989 44.9466 30.6343 -149.611 30.6343 46.1916 GPRESSAVG: 717050 31.2419 -82.7553 -139.465 -80.4659 45.8207 34.3433 -147.89 37.7536 54.8785 ENERGY: 717050 2901.9017 12520.9682 6533.7937 252.8571 -120791.2683 1326.9355 0.0000 0.0000 31725.3005 -65529.5117 308.9362 -65310.8858 -65297.7386 309.9896 77.8043 108.3536 460278.2922 43.5124 43.9804 PRESSURE: 717100 -309.535 130.518 -79.7461 130.518 -302.295 382.456 -79.7461 382.456 174.535 GPRESSURE: 717100 -216.339 69.2744 -50.2299 169.94 -235.31 278.66 -150.77 325.008 47.2905 PRESSAVG: 717100 -26.6322 24.4175 -10.6853 24.4175 -10.2667 1.86199 -10.6853 1.86199 13.4229 GPRESSAVG: 717100 -20.9235 18.5737 -20.8028 28.101 -13.5808 5.95977 -6.84611 13.1403 16.5143 ENERGY: 717100 2879.6328 12369.9940 6519.9009 236.4288 -120842.7679 1443.8000 0.0000 0.0000 31826.4980 -65566.5134 309.9217 -65345.2213 -65343.1345 309.5456 -145.7651 -134.7862 460363.2558 -7.8253 -5.9967 PRESSURE: 717150 295.459 -79.4885 -391.126 -79.4885 -55.8724 67.7011 -391.126 67.7011 425.506 GPRESSURE: 717150 281.095 -52.5236 -519.796 -82.8907 -14.9743 26.7455 -321.426 19.8506 487.542 PRESSAVG: 717150 -30.4167 59.8487 -90.8215 59.8487 14.5651 22.9207 -90.8215 22.9207 -66.5034 GPRESSAVG: 717150 -27.6139 66.8625 -93.2933 52.74 11.4854 36.7765 -85.0235 10.6043 -72.6321 ENERGY: 717150 2876.9307 12403.8474 6527.3376 234.2024 -120958.8237 1433.5197 0.0000 0.0000 31941.5773 -65541.4086 311.0423 -65324.5952 -65303.6955 309.7400 221.6976 251.2210 459665.1959 -27.4517 -29.5869 PRESSURE: 717200 -120.979 114.387 334.312 114.387 -156.528 11.8131 334.312 11.8131 -54.5392 GPRESSURE: 717200 -295.126 -42.017 223.261 76.9528 -17.2822 3.95722 162.012 -15.0984 37.6091 PRESSAVG: 717200 5.37387 54.7684 -24.2023 54.7684 98.0134 -81.4026 -24.2023 -81.4026 154.759 GPRESSAVG: 717200 0.225372 42.7496 -21.0643 61.324 110.469 -92.1757 -34.7322 -84.719 152.293 ENERGY: 717200 2825.6367 12356.5237 6568.9736 254.9083 -120562.3368 1233.9827 0.0000 0.0000 31744.2274 -65578.0843 309.1205 -65355.2131 -65353.7845 310.4222 -110.6820 -91.5996 459963.0085 86.0486 87.6626 PRESSURE: 717250 504.942 -76.3246 9.79384 -76.3246 18.3115 125.119 9.79384 125.119 43.1261 GPRESSURE: 717250 642.733 -90.2177 -119.72 -42.1719 -114.706 215.506 8.38894 110.246 80.2929 PRESSAVG: 717250 55.8487 -184.07 -88.5482 -184.07 -41.7141 63.6216 -88.5482 63.6216 -25.7847 GPRESSAVG: 717250 57.2067 -188.981 -87.1276 -180.446 -53.7081 67.4168 -88.9514 64.6808 -8.2805 ENERGY: 717250 2820.5695 12449.9222 6538.3400 273.1871 -120987.6022 1515.5448 0.0000 0.0000 31918.7097 -65471.3290 310.8196 -65249.4561 -65245.1169 309.6016 188.7933 202.7733 459853.6320 -3.8834 -1.5939 PRESSURE: 717300 54.2964 -24.4904 -322.295 -24.4904 139.989 38.42 -322.295 38.42 353.727 GPRESSURE: 717300 109.003 78.8766 -301.702 -41.1137 225.442 -31.5887 -295.171 -53.787 322.828 PRESSAVG: 717300 -2.41955 27.1416 -20.4508 27.1416 54.6267 7.71247 -20.4508 7.71247 -16.1432 GPRESSAVG: 717300 2.15998 32.8774 -23.3361 16.8444 50.0199 8.68811 -10.4356 4.2565 -26.719 ENERGY: 717300 2869.9481 12329.0451 6524.9665 260.7391 -120663.3076 1437.6459 0.0000 0.0000 31900.0719 -65340.8909 310.6381 -65124.0859 -65104.4066 310.8324 182.6709 219.0906 459929.9781 12.0213 8.4869 PRESSURE: 717350 124.145 -92.6946 95.2368 -92.6946 40.0582 -89.8599 95.2368 -89.8599 -193.823 GPRESSURE: 717350 130.236 -136.411 -12.8928 -222.261 62.2207 -125.774 -33.7154 -160.801 -172.821 PRESSAVG: 717350 -16.617 -108.444 -110.73 -108.444 -45.52 -85.3573 -110.73 -85.3573 52.6626 GPRESSAVG: 717350 -19.1127 -110.275 -99.2609 -105.127 -38.1061 -82.5118 -119.736 -94.3479 58.3257 ENERGY: 717350 2940.9235 12432.5823 6604.0586 259.2811 -120573.3846 1377.3207 0.0000 0.0000 31655.8602 -65303.3583 308.2600 -65081.3407 -65082.0714 309.7585 -9.8731 6.5453 460437.5929 -3.1581 0.3690 PRESSURE: 717400 -333.591 -214.174 -178.973 -214.174 372.795 -211.183 -178.973 -211.183 -60.6041 GPRESSURE: 717400 -292.919 -152.508 0.305966 -158.663 396.441 -72.2391 -69.6708 -206.717 -73.8425 PRESSAVG: 717400 50.3293 -4.32173 -5.50448 -4.32173 14.4074 -39.526 -5.50448 -39.526 22.8089 GPRESSAVG: 717400 44.1504 3.84122 -5.88078 -18.7032 11.4077 -42.6098 4.12427 -34.8198 28.0028 ENERGY: 717400 2902.5976 12441.6315 6585.6069 253.6565 -120834.0522 1563.8033 0.0000 0.0000 31818.3261 -65268.4303 309.8421 -65043.7593 -65054.3615 309.9649 -7.1336 9.8931 459885.2177 29.1819 27.8537 PRESSURE: 717450 -142.358 200.258 -141.741 200.258 193.157 -165.655 -141.741 -165.655 339.464 GPRESSURE: 717450 -116.28 105.864 -144.784 28.6857 263.405 -310.794 -173.517 -115.048 280.913 PRESSAVG: 717450 -66.6843 -182.692 -20.8047 -182.692 -39.5024 -76.3413 -20.8047 -76.3413 -0.208926 GPRESSAVG: 717450 -67.4534 -193.844 -18.8429 -172.041 -42.2896 -76.4343 -24.5614 -79.029 -4.0053 ENERGY: 717450 2948.0095 12398.9874 6580.2343 271.6641 -120889.8958 1439.7257 0.0000 0.0000 31953.9690 -65297.3059 311.1630 -65076.5396 -65069.3035 310.5103 130.0878 142.6794 459527.9131 -35.4652 -37.9161 PRESSURE: 717500 194.192 -69.5648 -283.859 -69.5648 -23.047 -98.3613 -283.859 -98.3613 85.7101 GPRESSURE: 717500 194.715 -147.146 -302.214 -64.9019 42.0667 -162.776 -179.993 -148.521 131.714 PRESSAVG: 717500 26.6437 33.815 -36.1886 33.815 -31.6039 -7.77571 -36.1886 -7.77571 -44.0421 GPRESSAVG: 717500 26.9695 37.6918 -31.0643 24.8058 -34.1952 -2.43704 -42.0387 -22.0621 -46.1532 TIMING: 717500 CPU: 6098, 0.0283316/step Wall: 6098, 0.0283316/step, 0.271511 hours remaining, 81698 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: 717500 2920.8209 12321.9639 6541.6896 253.4116 -120810.3107 1548.1958 0.0000 0.0000 31875.2693 -65348.9595 310.3966 -65127.0336 -65127.7732 310.3159 85.6184 122.8318 458900.0590 -16.3341 -17.7930 PRESSURE: 717550 67.9492 27.8039 -46.9855 27.8039 200.846 -58.331 -46.9855 -58.331 -216.386 GPRESSURE: 717550 94.8115 -52.5846 52.0551 67.4995 156.52 -36.171 -94.0311 71.382 -142.464 PRESSAVG: 717550 111.66 -79.1956 -50.9935 -79.1956 121.712 -127.434 -50.9935 -127.434 84.7621 GPRESSAVG: 717550 109.043 -75.0966 -60.0679 -85.4294 118.127 -132.354 -48.3141 -120.682 86.6765 ENERGY: 717550 2869.4605 12410.5029 6535.2006 256.7935 -120911.2168 1462.4963 0.0000 0.0000 32018.3605 -65358.4025 311.7900 -65139.0749 -65127.9201 311.2425 17.4699 36.2892 458475.9236 106.0446 104.6157 PRESSURE: 717600 -371.939 -133.444 205.671 -133.444 57.9889 377.121 205.671 377.121 79.3299 GPRESSURE: 717600 -322.684 -54.1177 158.012 -262.999 64.9756 310.709 133.156 557.203 80.7678 PRESSAVG: 717600 -44.1602 -81.6542 17.737 -81.6542 120.502 47.052 17.737 47.052 27.4852 GPRESSAVG: 717600 -42.3431 -96.0038 22.7741 -67.487 124.027 50.9601 19.4566 67.7827 26.5412 ENERGY: 717600 2874.7990 12306.5371 6511.0873 255.6624 -120839.8653 1534.0104 0.0000 0.0000 31896.3121 -65461.4568 310.6015 -65238.4885 -65241.6710 310.5813 -78.2067 -58.9801 458955.6423 34.6091 36.0752 PRESSURE: 717650 -326.275 -1.67364 -303.7 -1.67364 -295.281 0.678299 -303.7 0.678299 -16.7391 GPRESSURE: 717650 -284.692 -65.201 -232.379 47.8259 -279.653 -123.628 -367.311 111.658 -34.1348 PRESSAVG: 717650 -73.3637 5.63385 -11.7246 5.63385 -15.2441 -5.34406 -11.7246 -5.34406 36.304 GPRESSAVG: 717650 -75.5421 18.9569 -13.1698 -4.22356 -14.8014 -5.81856 -18.182 0.131777 29.7889 ENERGY: 717650 2935.7483 12565.7101 6559.6730 243.8939 -120674.3394 1176.1058 0.0000 0.0000 31775.0885 -65418.1198 309.4211 -65192.3562 -65206.0699 309.5796 -212.7649 -199.4933 458949.7976 -17.4346 -20.1848 PRESSURE: 717700 336.858 -274.312 -227.483 -274.312 -70.7947 120.729 -227.483 120.729 444.789 GPRESSURE: 717700 349.659 -273.053 -303.252 -91.1591 -41.789 130.176 -118.899 30.0947 466.362 PRESSAVG: 717700 -7.01721 -150.402 -51.5754 -150.402 -24.9631 -2.41087 -51.5754 -2.41087 20.2128 GPRESSAVG: 717700 -11.039 -148.996 -47.1197 -148.201 -33.6164 -2.15044 -41.9881 -0.642846 26.274 ENERGY: 717700 2883.1046 12468.6038 6608.6198 268.8006 -120978.0778 1599.3688 0.0000 0.0000 31773.0810 -65376.4992 309.4015 -65153.4879 -65156.8439 310.0360 236.9509 258.0772 458728.1411 -3.9225 -6.1271 PRESSURE: 717750 -261.121 -406.027 -3.4074 -406.027 16.1872 -147.826 -3.4074 -147.826 -19.9204 GPRESSURE: 717750 -198.164 -325.571 -22.9252 -436.213 21.9295 -91.6259 -221.753 -60.7819 -25.6793 PRESSAVG: 717750 6.02521 -123.698 -81.4399 -123.698 68.6518 -63.6672 -81.4399 -63.6672 95.5773 GPRESSAVG: 717750 4.82825 -121.421 -82.2274 -120.829 70.2421 -68.4054 -97.9705 -59.6329 87.3338 ENERGY: 717750 2978.9154 12404.0538 6501.7797 261.4094 -120887.3148 1517.0359 0.0000 0.0000 31771.9742 -65452.1464 309.3907 -65230.9043 -65225.8507 310.7775 -88.2846 -67.3045 459576.2779 56.7514 54.1347 PRESSURE: 717800 43.0778 -160.505 178.97 -160.505 -432.895 358.229 178.97 358.229 138.837 GPRESSURE: 717800 46.5769 -100.796 137.149 -84.11 -429.654 465.995 13.742 192.628 94.8089 PRESSAVG: 717800 -27.5545 -53.2115 6.47182 -53.2115 12.4797 23.2845 6.47182 23.2845 -84.9204 GPRESSAVG: 717800 -29.6856 -65.4198 7.76971 -51.7926 14.5736 31.8881 11.1001 17.7691 -80.6824 ENERGY: 717800 2879.6013 12508.5003 6526.0737 256.7189 -120829.2592 1370.4023 0.0000 0.0000 31725.9259 -65562.0367 308.9423 -65341.5849 -65334.4866 310.6269 -83.6601 -96.0893 460640.0948 -33.3317 -31.9315 PRESSURE: 717850 58.344 -18.3671 219.993 -18.3671 -55.511 -168.233 219.993 -168.233 -513.72 GPRESSURE: 717850 135.077 -35.5787 242.982 -212.543 -145.14 -264.202 99.1905 12.2736 -453.589 PRESSAVG: 717850 -10.7803 -69.6258 32.6554 -69.6258 -47.6987 3.7027 32.6554 3.7027 43.3716 GPRESSAVG: 717850 -7.79262 -62.3207 26.6933 -72.3888 -49.2688 -10.6679 31.7159 -5.70632 42.9608 ENERGY: 717850 2861.3362 12439.4319 6548.6725 264.1379 -120786.0022 1307.6219 0.0000 0.0000 31767.1895 -65597.6124 309.3441 -65376.2786 -65375.5523 309.2002 -170.2957 -154.5508 460606.4106 -5.0358 -4.7002 PRESSURE: 717900 19.9113 -142.784 -271.843 -142.784 372.585 -63.5656 -271.843 -63.5656 -89.3285 GPRESSURE: 717900 113.377 -231.076 -357.071 -96.9937 234.155 -15.3351 -238.948 -162.152 30.4611 PRESSAVG: 717900 -35.9017 -36.1463 -16.4943 -36.1463 -55.6532 -13.7122 -16.4943 -13.7122 25.3818 GPRESSAVG: 717900 -32.371 -44.2789 -18.5199 -50.0687 -55.6874 -11.5535 -17.8363 -1.28204 27.244 ENERGY: 717900 2912.1822 12395.6203 6519.0804 258.8131 -120714.3733 1375.1253 0.0000 0.0000 31765.0898 -65488.4622 309.3237 -65268.4595 -65263.7932 309.4160 101.0559 125.9978 460742.6430 -22.0577 -20.2715 PRESSURE: 717950 611.34 155.034 -11.6646 155.034 99.0671 -35.5378 -11.6646 -35.5378 360.291 GPRESSURE: 717950 596.462 176.753 28.2689 105.01 132.055 -22.2714 76.0283 3.68407 377.769 PRESSAVG: 717950 136.194 -101.125 -49.7856 -101.125 -120.771 -188.949 -49.7856 -188.949 73.3894 GPRESSAVG: 717950 133.702 -91.5624 -45.5493 -84.6059 -116.991 -188.57 -40.2952 -197.494 63.1549 ENERGY: 717950 2891.7976 12491.7995 6551.4604 255.7349 -121303.6877 1778.9912 0.0000 0.0000 31877.6194 -65456.2847 310.4195 -65229.8353 -65248.7155 310.1909 356.8994 368.7621 459440.7966 29.6042 26.6221 PRESSURE: 718000 -418.602 -40.0852 -89.3523 -40.0852 62.5824 -236.639 -89.3523 -236.639 -137.918 GPRESSURE: 718000 -256.679 -42.5788 -127.745 -50.2971 -163.664 -123.07 -66.8463 -173.162 -29.1939 PRESSAVG: 718000 -66.81 -28.624 130.635 -28.624 25.7472 79.6507 130.635 79.6507 42.2051 GPRESSAVG: 718000 -68.21 -33.3292 125.355 -26.9737 13.0885 73.5081 137.005 100.699 53.3229 TIMING: 718000 CPU: 6112.2, 0.0284056/step Wall: 6112.2, 0.0284056/step, 0.268275 hours remaining, 81781 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: 718000 2934.4773 12486.4088 6563.3325 275.0346 -121027.1156 1426.5943 0.0000 0.0000 31877.4129 -65463.8551 310.4175 -65241.9691 -65243.6839 309.7793 -164.6456 -149.8456 460706.4117 0.3808 -0.5996 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 718000 WRITING COORDINATES TO DCD FILE AT STEP 718000 WRITING COORDINATES TO RESTART FILE AT STEP 718000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 718000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 718050 -140.426 -17.6755 165.137 -17.6755 102.665 -80.4053 165.137 -80.4053 -409.322 GPRESSURE: 718050 -87.071 -160.11 171.214 70.5166 177.777 -108.685 146.845 13.0317 -478.609 PRESSAVG: 718050 -22.6502 55.2087 -78.8159 55.2087 -9.31859 62.3445 -78.8159 62.3445 55.338 GPRESSAVG: 718050 -20.2554 51.5803 -79.1614 63.4998 -5.93424 65.937 -93.6005 54.0261 45.4806 ENERGY: 718050 2846.0060 12363.2821 6563.5016 273.2390 -120900.5717 1448.8842 0.0000 0.0000 32037.7316 -65367.9274 311.9786 -65147.3164 -65143.7051 310.2060 -149.0280 -129.3011 459767.9762 7.7897 6.4303 PRESSURE: 718100 54.2564 -199.31 147.37 -199.31 225.173 197.969 147.37 197.969 -243.735 GPRESSURE: 718100 87.9907 -212.674 294.073 -292.7 187.803 208.486 179.011 8.18154 -163.97 PRESSAVG: 718100 35.1472 -64.5595 -39.2136 -64.5595 39.1646 35.8425 -39.2136 35.8425 -10.2715 GPRESSAVG: 718100 36.7451 -59.6261 -33.3782 -68.1743 37.3655 43.3428 -39.1189 23.8984 -7.10058 ENERGY: 718100 2829.5045 12585.1636 6553.7854 253.6223 -120878.1003 1419.1058 0.0000 0.0000 31848.2059 -65388.7129 310.1331 -65162.9530 -65175.5603 311.1329 11.8981 37.2744 459383.2446 21.3468 22.3367 PRESSURE: 718150 -388.26 -213.369 146.979 -213.369 208.343 -326.621 146.979 -326.621 98.0956 GPRESSURE: 718150 -330.914 -60.3721 93.787 -214.375 170.656 -255.513 211.258 -363.913 145.232 PRESSAVG: 718150 -15.8456 -62.5517 85.7432 -62.5517 -0.775421 -12.5738 85.7432 -12.5738 131.005 GPRESSAVG: 718150 -26.8087 -62.1252 89.0995 -65.6088 5.24042 -2.08071 88.5529 -8.27159 132.201 ENERGY: 718150 2859.9314 12471.6012 6520.0918 276.3160 -120583.9206 1240.5759 0.0000 0.0000 31786.2888 -65429.1154 309.5301 -65206.2438 -65210.9612 310.0346 -27.2738 -5.0090 460069.2029 38.1280 36.8776 PRESSURE: 718200 -31.6383 42.1607 25.9878 42.1607 442.112 116.962 25.9878 116.962 371.339 GPRESSURE: 718200 -27.0575 -59.1013 121.104 165.631 584.902 142.908 -50.8787 105.408 302.266 PRESSAVG: 718200 -96.532 18.5305 -168.762 18.5305 -45.0732 -83.9085 -168.762 -83.9085 -112.914 GPRESSAVG: 718200 -93.6939 11.7181 -165.553 24.898 -48.3589 -85.4572 -175.933 -81.7811 -123.14 ENERGY: 718200 2841.8664 12458.5798 6531.1663 266.2651 -120959.8706 1610.7166 0.0000 0.0000 31851.4480 -65399.8282 310.1646 -65177.6706 -65180.4257 310.1994 260.6043 286.7033 460350.8556 -84.8396 -88.3977 PRESSURE: 718250 -524.482 181.233 -32.297 181.233 -277.386 3.01176 -32.297 3.01176 -308.335 GPRESSURE: 718250 -516.608 193.333 -224.306 258.993 -290.379 21.0563 -84.5537 1.98196 -214.23 PRESSAVG: 718250 55.4852 25.4732 28.0441 25.4732 -24.9872 132.919 28.0441 132.919 85.7103 GPRESSAVG: 718250 48.2411 24.3874 14.1187 30.1735 -22.665 127.882 35.4979 125.209 85.3594 ENERGY: 718250 2871.1354 12433.1351 6528.7647 264.5307 -120812.9291 1394.3898 0.0000 0.0000 31854.4253 -65466.5482 310.1936 -65244.0063 -65247.1361 309.2235 -370.0675 -340.4055 461574.8023 38.7361 36.9785 PRESSURE: 718300 82.2532 80.2424 -198.258 80.2424 161.56 95.8134 -198.258 95.8134 -101.924 GPRESSURE: 718300 189.276 92.2761 -196.044 -81.0581 205.457 145.229 -82.9505 -8.84413 -122.563 PRESSAVG: 718300 -29.3163 177.388 -35.4972 177.388 58.234 -66.8025 -35.4972 -66.8025 41.2218 GPRESSAVG: 718300 -24.8054 168.459 -27.5343 170.429 53.6408 -74.6133 -32.7967 -63.0015 43.754 ENERGY: 718300 2834.4519 12291.4928 6635.1764 277.1423 -121013.5039 1650.3077 0.0000 0.0000 31706.0772 -65618.8555 308.7490 -65400.4044 -65391.4463 308.8926 47.2963 90.7233 461550.8664 23.3798 24.1965 PRESSURE: 718350 -496.123 39.7464 17.8053 39.7464 -5.47879 -4.5101 17.8053 -4.5101 -423.485 GPRESSURE: 718350 -374.872 51.7291 42.7129 -15.1695 -27.4493 -38.4204 -14.0812 141.747 -419.204 PRESSAVG: 718350 -40.6002 -52.8214 153.883 -52.8214 -33.3362 -83.6213 153.883 -83.6213 68.2488 GPRESSAVG: 718350 -40.0307 -38.829 156.287 -57.1251 -34.4844 -81.262 152.016 -79.2764 65.3602 ENERGY: 718350 2867.9174 12392.7115 6494.4893 249.4209 -120629.1077 1346.2180 0.0000 0.0000 31653.8303 -65624.5203 308.2403 -65401.9127 -65410.4855 309.2552 -308.3622 -273.8416 461916.7166 -1.8959 -3.0516 LDB: TIME 6129.77 LOAD: AVG 2.56541 MAX 2.7208 PROXIES: TOTAL 426 MAXPE 7 MAXPATCH 8 None 0.654792 LDB: TIME 6129.77 LOAD: AVG 2.56541 MAX 2.61307 PROXIES: TOTAL 446 MAXPE 9 MAXPATCH 9 Refine 0.654792 PRESSURE: 718400 214.203 118.241 -53.5477 118.241 317.962 -130.07 -53.5477 -130.07 747.959 GPRESSURE: 718400 115.9 -110.439 -129.063 248.8 424.608 -95.8151 -94.8163 -335.183 734.252 PRESSAVG: 718400 11.7529 46.8051 -105.433 46.8051 -34.3365 59.9959 -105.433 59.9959 91.4308 GPRESSAVG: 718400 0.505635 46.3223 -93.3632 54.5428 -31.6499 70.1987 -107.292 64.1326 91.0094 ENERGY: 718400 2849.1394 12403.9885 6505.3468 255.9467 -120979.2793 1635.4445 0.0000 0.0000 31758.9555 -65570.4579 309.2640 -65351.8075 -65345.8818 309.6829 426.7081 424.9200 460302.9230 22.9491 19.9551 PRESSURE: 718450 -154.937 154.842 97.893 154.842 52.5939 339.213 97.893 339.213 -296.112 GPRESSURE: 718450 -59.7988 170.138 -34.1754 102.804 -2.48544 232.223 75.5709 201.602 -286.785 PRESSAVG: 718450 40.4634 74.8274 -100.157 74.8274 -58.5078 -4.40943 -100.157 -4.40943 -15.1959 GPRESSAVG: 718450 44.5494 70.9361 -115.03 72.324 -68.36 -15.7386 -91.1227 -4.29216 -7.99329 ENERGY: 718450 2894.6456 12408.0910 6592.3826 265.9930 -120701.7496 1293.9245 0.0000 0.0000 31771.9266 -65474.7863 309.3903 -65254.9619 -65253.7952 309.1166 -132.8186 -116.3564 460582.5531 -11.0801 -10.6013 PRESSURE: 718500 220.696 484.301 -198.237 484.301 27.0335 225.4 -198.237 225.4 277.27 GPRESSURE: 718500 330.725 392.052 -83.5494 544.668 35.3478 354.73 -161.359 147.388 203.031 PRESSAVG: 718500 -89.1182 -24.3813 11.0421 -24.3813 45.412 -69.293 11.0421 -69.293 -11.97 GPRESSAVG: 718500 -81.7087 -24.2505 26.5962 -26.765 48.1543 -53.1621 -8.89868 -89.993 -19.1412 TIMING: 718500 CPU: 6126.46, 0.0285261/step Wall: 6126.46, 0.0285261/step, 0.265451 hours remaining, 81709 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: 718500 2887.1918 12442.8208 6569.0703 253.9017 -120981.4758 1486.1199 0.0000 0.0000 31770.5641 -65571.8072 309.3770 -65344.7314 -65368.1318 309.9474 174.9997 189.7011 459183.3968 -18.5587 -17.5652 PRESSURE: 718550 -318.287 -240.52 -190.014 -240.52 -429.571 -106.739 -190.014 -106.739 -461.821 GPRESSURE: 718550 -353.114 -216.169 -139.755 -242.18 -421.227 -81.5579 -188.88 -139.356 -373.925 PRESSAVG: 718550 61.3954 25.2671 -57.3636 25.2671 -68.5707 -32.139 -57.3636 -32.139 17.4765 GPRESSAVG: 718550 54.0404 22.8533 -71.5334 30.7838 -67.1326 -45.3337 -48.0905 -15.0915 24.2336 ENERGY: 718550 2910.9894 12325.2938 6561.5530 265.3511 -120720.7128 1323.1265 0.0000 0.0000 31769.6906 -65564.7085 309.3685 -65342.0608 -65346.6564 308.4174 -403.2264 -382.7551 460243.8771 3.4337 3.7138 PRESSURE: 718600 -264.906 176.224 36.3798 176.224 -88.0601 -26.7967 36.3798 -26.7967 224.068 GPRESSURE: 718600 -93.2882 44.2862 -101.906 192.078 -140.441 18.4179 96.4115 -47.8674 188.167 PRESSAVG: 718600 -17.6264 38.4619 48.7763 38.4619 -117.646 -28.7104 48.7763 -28.7104 -10.3799 GPRESSAVG: 718600 -9.15004 29.1026 49.088 40.0805 -110.351 -27.6595 42.8328 -28.6819 -19.0605 ENERGY: 718600 2898.1864 12341.5959 6488.7249 265.6229 -120870.5334 1487.7959 0.0000 0.0000 31825.1565 -65563.4509 309.9086 -65343.2783 -65340.3828 309.0102 -42.9661 -15.1875 460053.3945 -48.5508 -46.1872 PRESSURE: 718650 320.659 127.583 -405.606 127.583 18.0616 126.081 -405.606 126.081 386.331 GPRESSURE: 718650 281.782 166.395 -420.995 55.7623 82.362 242.313 -351.257 168.697 439.28 PRESSAVG: 718650 19.6647 156.934 -164.097 156.934 82.5335 3.27089 -164.097 3.27089 73.7096 GPRESSAVG: 718650 18.1704 158.914 -155.164 156.239 76.5251 18.1035 -159.86 -1.88104 82.9472 ENERGY: 718650 2881.5334 12233.7766 6511.6227 249.6896 -121001.3252 1683.3157 0.0000 0.0000 31766.3448 -65675.0423 309.3359 -65455.4642 -65448.1119 309.5158 241.6838 267.8080 460040.1730 58.6359 59.2142 PRESSURE: 718700 -415.314 4.47278 -200.387 4.47278 -337.669 -315.819 -200.387 -315.819 151.631 GPRESSURE: 718700 -348.165 -8.56187 -272.806 -45.5463 -246.666 -288.199 -211.546 -280.973 53.381 PRESSAVG: 718700 9.37663 159.921 -96.3445 159.921 -85.9142 -43.9962 -96.3445 -43.9962 -22.1948 GPRESSAVG: 718700 -3.48888 171.079 -94.4887 153.594 -81.0066 -55.457 -100.248 -43.9894 -24.3672 ENERGY: 718700 2848.8849 12412.5589 6533.0022 261.8198 -120787.1399 1217.3041 0.0000 0.0000 31852.0488 -65661.5211 310.1705 -65442.5367 -65436.4294 308.8653 -200.4508 -180.4832 460464.2057 -32.9108 -36.2875 PRESSURE: 718750 -280.679 212.865 -54.08 212.865 -167.667 19.7207 -54.08 19.7207 -0.0759289 GPRESSURE: 718750 -251.963 128.654 -29.5275 191.762 -142.752 10.795 -54.0779 165.076 23.5092 PRESSAVG: 718750 21.3664 -94.7851 -136.327 -94.7851 13.8669 -50.5696 -136.327 -50.5696 27.8124 GPRESSAVG: 718750 28.4555 -90.3157 -143.508 -85.5556 13.2167 -55.841 -131.9 -43.2556 21.8183 ENERGY: 718750 2872.9160 12469.0143 6554.2716 268.5454 -120675.6005 1194.5032 0.0000 0.0000 31734.7240 -65581.6259 309.0280 -65362.0440 -65354.0148 309.8056 -149.4740 -123.7352 459815.4050 21.0152 21.1635 PRESSURE: 718800 -181.144 -37.9241 158.014 -37.9241 -149.686 42.649 158.014 42.649 -258.403 GPRESSURE: 718800 -166.123 21.2228 159.419 43.8542 -125.331 6.90807 209.438 -28.0491 -313.54 PRESSAVG: 718800 -49.5736 14.3089 -3.50912 14.3089 64.5483 4.90865 -3.50912 4.90865 -82.0323 GPRESSAVG: 718800 -49.6276 9.5569 -0.102808 10.4203 61.4084 -0.883752 -1.17724 0.112877 -85.2939 ENERGY: 718800 2839.3420 12469.9892 6493.5845 249.8172 -120694.8813 1203.8980 0.0000 0.0000 31766.8366 -65671.4137 309.3407 -65453.5366 -65440.1197 308.9818 -196.4109 -201.6646 459609.9472 -22.3526 -24.5044 PRESSURE: 718850 -452.151 53.8766 -18.2582 53.8766 -309.366 -216.882 -18.2582 -216.882 -245.04 GPRESSURE: 718850 -442.463 -19.4509 121.679 147.358 -262.992 -211.281 12.8919 -317.611 -248.446 PRESSAVG: 718850 -106.276 40.8492 -44.8624 40.8492 -33.4915 -75.0547 -44.8624 -75.0547 -21.8512 GPRESSAVG: 718850 -113.48 46.9989 -35.5044 37.6198 -26.6365 -74.4123 -58.5145 -81.9507 -20.5506 ENERGY: 718850 2922.4714 12533.3097 6502.4819 260.2056 -120872.3028 1155.0327 0.0000 0.0000 31799.0837 -65699.7179 309.6547 -65477.2176 -65481.0171 309.1831 -335.5192 -317.9669 459486.2860 -53.8730 -53.5558 PRESSURE: 718900 -22.6491 223.821 43.7923 223.821 45.3777 114.293 43.7923 114.293 -198.637 GPRESSURE: 718900 103.591 230.668 159.34 191.735 82.7187 81.3359 -49.0749 141.527 -275.315 PRESSAVG: 718900 40.1852 -2.92846 58.1955 -2.92846 -42.2854 -69.0147 58.1955 -69.0147 -37.7335 GPRESSAVG: 718900 44.0881 -10.8778 51.3525 1.22818 -43.5302 -68.1145 64.2022 -53.0512 -32.5153 ENERGY: 718900 2881.8125 12437.8393 6524.0167 264.2986 -120946.9628 1291.0110 0.0000 0.0000 31695.5265 -65852.4583 308.6463 -65628.9175 -65635.8978 308.8799 -58.6362 -29.6685 459203.6349 -13.2779 -10.6525 PRESSURE: 718950 -181.859 195.653 -17.6912 195.653 346.63 -231.302 -17.6912 -231.302 174.997 GPRESSURE: 718950 -146.562 298.982 -86.3896 156.046 332.694 -32.1581 97.0235 -123.971 201.042 PRESSAVG: 718950 49.2556 108.902 112.053 108.902 13.4073 -19.1993 112.053 -19.1993 -16.857 GPRESSAVG: 718950 42.0665 118.272 115.965 115.939 20.7292 -16.448 112.951 -23.8762 -12.7786 ENERGY: 718950 2816.0823 12600.2184 6506.3944 268.3618 -120984.3975 1314.8952 0.0000 0.0000 31646.1465 -65832.2989 308.1654 -65611.1010 -65613.5216 308.0367 113.2563 129.0578 458766.5939 15.2686 16.6724 WRITING COORDINATES TO DCD FILE AT STEP 719000 WRITING COORDINATES TO RESTART FILE AT STEP 719000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 719000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 719000 172.803 -10.7891 -98.1893 -10.7891 -598.763 -273.477 -98.1893 -273.477 -16.9589 GPRESSURE: 719000 222.159 43.91 -94.9238 -134.595 -678.703 -289.767 -87.4789 -226.015 124.004 PRESSAVG: 719000 -34.074 24.6801 -29.7959 24.6801 26.1154 86.8512 -29.7959 86.8512 -29.9533 GPRESSAVG: 719000 -32.6954 33.4156 -26.4882 15.1782 18.0781 88.2653 -34.0896 91.7556 -27.1512 TIMING: 719000 CPU: 6140.6, 0.0282709/step Wall: 6140.6, 0.0282709/step, 0.25915 hours remaining, 81715 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: 719000 2831.6060 12232.8839 6486.0510 261.9400 -120926.3533 1373.3999 0.0000 0.0000 31867.5202 -65872.9522 310.3211 -65652.1005 -65654.2485 309.6130 -147.6398 -110.8468 458588.3499 -12.6373 -13.9228 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 719000 PRESSURE: 719050 -267.445 -7.65915 -186.068 -7.65915 -357.508 99.1658 -186.068 99.1658 758.127 GPRESSURE: 719050 -267.536 22.5176 -203.022 12.9306 -223.797 10.0928 -183.578 -4.98471 668.694 PRESSAVG: 719050 104.093 -48.3074 -56.6633 -48.3074 -29.0249 29.2094 -56.6633 29.2094 66.3686 GPRESSAVG: 719050 109.754 -48.6816 -71.6889 -51.291 -24.954 27.9406 -50.0691 30.7906 61.6791 ENERGY: 719050 2799.4243 12421.7468 6490.1742 252.1368 -120962.2243 1520.4755 0.0000 0.0000 31634.3193 -65843.9475 308.0503 -65623.6744 -65624.8933 308.8570 44.3911 59.1204 458839.8716 47.1457 48.8263 PRESSURE: 719100 -208.351 -325.545 -272.665 -325.545 466.421 -1.33179 -272.665 -1.33179 134.468 GPRESSURE: 719100 -116.729 -276.375 -327.77 -107.844 368.78 -50.4847 -210.259 132.554 194.377 PRESSAVG: 719100 -51.5482 3.71801 -56.0138 3.71801 -62.5156 20.7982 -56.0138 20.7982 -16.4898 GPRESSAVG: 719100 -52.251 -9.82352 -55.3453 11.3927 -58.7021 23.8971 -53.5086 20.9443 -25.7239 ENERGY: 719100 2822.6072 12502.6161 6501.7534 269.9193 -120857.9149 1400.3151 0.0000 0.0000 31518.9814 -65841.7223 306.9271 -65617.8051 -65634.5891 307.8023 130.8461 148.8094 458899.5340 -43.5179 -45.5590 PRESSURE: 719150 111.356 -0.743954 26.4824 -0.743954 18.613 18.477 26.4824 18.477 -30.5715 GPRESSURE: 719150 100.994 -90.1536 94.3141 0.462313 143.374 -97.872 -42.1289 14.1309 -40.8513 PRESSAVG: 719150 48.525 -10.9602 -94.7658 -10.9602 -39.4249 -47.8684 -94.7658 -47.8684 -55.2763 GPRESSAVG: 719150 44.2777 -4.12555 -82.8386 -17.9007 -35.2172 -52.6847 -95.4213 -46.7451 -47.782 ENERGY: 719150 2882.8343 12434.9081 6566.3152 249.6485 -121273.0462 1600.8504 0.0000 0.0000 31687.1349 -65851.3549 308.5646 -65627.7720 -65638.0724 307.7272 33.1324 67.8390 458713.6443 -15.3920 -12.9072 PRESSURE: 719200 -21.6493 181.435 -114.685 181.435 -204.04 125.955 -114.685 125.955 -74.5503 GPRESSURE: 719200 -5.60403 126.72 -228.282 -47.7523 -273.023 191.259 -222.675 90.5653 18.5308 PRESSAVG: 719200 -12.838 11.1398 -109.321 11.1398 3.23138 -86.8206 -109.321 -86.8206 59.2316 GPRESSAVG: 719200 -9.21455 4.29835 -105.79 4.16813 -6.73925 -75.9961 -122.363 -92.9637 62.255 ENERGY: 719200 2873.2551 12317.6079 6529.4161 250.5327 -121031.4146 1399.1272 0.0000 0.0000 31795.5188 -65865.9568 309.6200 -65645.4120 -65644.3296 309.4369 -100.0799 -86.6989 459403.9466 16.5416 15.4337 PRESSURE: 719250 -129.934 9.30224 -187.104 9.30224 -542.611 8.36076 -187.104 8.36076 -368.692 GPRESSURE: 719250 -231.824 148.515 -150.048 171.772 -450.46 -165.144 -109.526 37.6572 -280.96 PRESSAVG: 719250 -51.1042 72.2386 -122.207 72.2386 37.8435 121.677 -122.207 121.677 -51.4169 GPRESSAVG: 719250 -50.8871 76.3151 -121.331 76.1562 41.4404 111.616 -124.826 122.237 -56.3625 ENERGY: 719250 2860.3576 12365.4688 6550.6706 247.1953 -121114.4926 1562.6538 0.0000 0.0000 31693.6400 -65834.5065 308.6279 -65614.6346 -65609.8405 308.3370 -347.0791 -321.0813 459292.5251 -21.5592 -21.9364 PRESSURE: 719300 410.712 -94.0335 -248.666 -94.0335 76.0482 -251.54 -248.666 -251.54 274.648 GPRESSURE: 719300 395.923 -116.614 -179.237 -205.617 158.474 -232.199 -130.23 -242.925 262.713 PRESSAVG: 719300 84.756 -26.7584 -42.1592 -26.7584 21.1061 -54.231 -42.1592 -54.231 52.8416 GPRESSAVG: 719300 73.8397 -31.6585 -41.8214 -17.3373 27.047 -46.1812 -39.9333 -60.3752 58.8811 ENERGY: 719300 2908.5873 12403.9753 6542.1268 278.8841 -121033.3599 1478.5281 0.0000 0.0000 31513.8058 -65907.4525 306.8767 -65686.0238 -65686.1865 307.4984 253.8026 272.3704 459159.2968 52.9012 53.2559 PRESSURE: 719350 -92.8452 280.517 306.752 280.517 61.4272 -250.461 306.752 -250.461 306.618 GPRESSURE: 719350 -54.9059 144.903 204.806 354.579 146.614 -268.256 220.901 -206.02 246.787 PRESSAVG: 719350 -28.3747 15.3624 -37.0243 15.3624 -24.7531 -50.9134 -37.0243 -50.9134 -2.83326 GPRESSAVG: 719350 -21.1537 23.63 -45.8516 10.9353 -25.1025 -51.9918 -25.3522 -37.1284 -14.1521 ENERGY: 719350 2808.6576 12394.1944 6516.2353 271.3248 -121006.1774 1452.8467 0.0000 0.0000 31636.6185 -65926.3002 308.0727 -65707.6454 -65698.4982 308.9138 91.7333 112.8319 459049.4838 -18.6537 -20.1361 PRESSURE: 719400 -15.7998 195.442 299.142 195.442 -94.3562 101.678 299.142 101.678 -18.4952 GPRESSURE: 719400 -45.0272 198.641 146.447 327.034 -14.743 40.0318 68.826 34.6702 17.9689 PRESSAVG: 719400 -117.238 -15.9369 -15.1683 -15.9369 20.0651 -113.273 -15.1683 -113.273 27.8668 GPRESSAVG: 719400 -115.579 -32.9262 -19.766 -11.3596 14.1823 -113.925 -25.533 -115.765 37.2388 ENERGY: 719400 2809.1559 12328.2259 6511.9635 273.4229 -121003.2176 1422.9496 0.0000 0.0000 31663.9403 -65993.5596 308.3387 -65774.8037 -65771.1903 307.4525 -42.8837 -13.9338 458670.0077 -23.1020 -21.3861 PRESSURE: 719450 769.173 130.56 -256.27 130.56 -88.9691 152.498 -256.27 152.498 -18.9041 GPRESSURE: 719450 732.625 177.87 -129.961 74.3846 24.1772 309.396 -209.899 387.203 -38.6799 PRESSAVG: 719450 123.819 48.5578 -89.0057 48.5578 19.9969 51.595 -89.0057 51.595 64.4847 GPRESSAVG: 719450 120.983 60.3223 -82.6911 39.681 26.1538 50.4346 -93.5181 51.2271 58.184 ENERGY: 719450 2878.6693 12274.3160 6517.6947 252.7466 -120991.5910 1407.5999 0.0000 0.0000 31762.4437 -65898.1208 309.2979 -65677.6154 -65683.0737 308.0721 220.4332 239.3742 457555.1459 69.4336 68.4404 PRESSURE: 719500 -182.225 84.4345 -131.011 84.4345 368.779 -119.112 -131.011 -119.112 307.09 GPRESSURE: 719500 -51.6933 76.2757 -94.7426 129.551 262.224 1.63121 -108.58 -111.678 275.613 PRESSAVG: 719500 4.62588 13.4426 -96.547 13.4426 -48.0892 -31.0184 -96.547 -31.0184 -77.4969 GPRESSAVG: 719500 5.25335 17.2034 -93.1469 14.4071 -55.1805 -25.7467 -88.3638 -20.3967 -75.7274 TIMING: 719500 CPU: 6154.9, 0.0286058/step Wall: 6154.9, 0.0286058/step, 0.258247 hours remaining, 81686 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: 719500 2788.4324 12351.6457 6507.3088 267.2071 -120796.8872 1344.0697 0.0000 0.0000 31667.5112 -65870.7123 308.3735 -65646.7840 -65663.8808 308.5480 164.5479 162.0480 457911.5092 -40.3201 -41.8848 PRESSURE: 719550 489.294 211.8 274.642 211.8 375.417 -149.726 274.642 -149.726 531.444 GPRESSURE: 719550 511.889 108.278 164.583 266.142 497.607 -173.524 262.111 -54.9883 449.825 PRESSAVG: 719550 98.1917 111.767 -10.6775 111.767 130.573 59.7032 -10.6775 59.7032 52.3393 GPRESSAVG: 719550 91.7651 108.562 -21.1305 115.541 137.904 53.2519 -18.7623 47.7292 43.4182 ENERGY: 719550 2720.3652 12407.1095 6551.9583 271.3131 -121257.9969 1619.5757 0.0000 0.0000 31787.8825 -65899.7927 309.5456 -65680.1588 -65677.3883 308.9424 465.3850 486.4403 457869.1774 93.7014 91.0292 PRESSURE: 719600 148.826 358.963 2.79399 358.963 -148.769 98.5722 2.79399 98.5722 -294.31 GPRESSURE: 719600 180.481 381.742 117.671 334.785 -151.31 85.9104 53.2723 28.7782 -223.888 PRESSAVG: 719600 -49.1541 183.995 -7.1445 183.995 11.3835 -24.2826 -7.1445 -24.2826 -64.4342 GPRESSAVG: 719600 -49.2449 184.528 -0.708577 182.757 7.71508 -14.5157 -1.96893 -23.7929 -56.2523 ENERGY: 719600 2839.7198 12450.3117 6528.4320 269.3651 -121111.3992 1394.7494 0.0000 0.0000 31768.6302 -65860.1909 309.3582 -65641.7631 -65634.6117 308.0546 -98.0843 -64.9057 459119.9905 -34.0683 -32.5940 PRESSURE: 719650 506.961 -93.5301 -135.866 -93.5301 -113.029 -431.21 -135.866 -431.21 -197.928 GPRESSURE: 719650 509.188 -84.1335 -145.391 29.9118 -95.1822 -311.879 -210.353 -269.414 -157.997 PRESSAVG: 719650 40.2092 -97.7007 23.7832 -97.7007 -100.136 -66.8649 23.7832 -66.8649 -24.8601 GPRESSAVG: 719650 40.8026 -97.816 23.4661 -91.0038 -93.3967 -62.4957 12.4598 -72.3486 -29.4964 ENERGY: 719650 2853.5070 12287.5214 6531.7453 253.7672 -121423.7992 1634.8216 0.0000 0.0000 31861.1248 -66001.3119 310.2589 -65780.5290 -65778.3090 308.0460 65.3347 85.3361 458240.7881 -28.2622 -27.3635 PRESSURE: 719700 -127.234 90.5998 17.4598 90.5998 479.964 -80.483 17.4598 -80.483 81.4691 GPRESSURE: 719700 -61.2024 -68.948 129.552 30.453 409.399 -119.654 8.87744 -78.8549 155.114 PRESSAVG: 719700 83.0322 5.34612 -137.562 5.34612 -28.7214 -5.3805 -137.562 -5.3805 109.283 GPRESSAVG: 719700 86.0906 2.84249 -131.589 7.01308 -38.7073 -7.65632 -124.793 -4.30713 108.144 ENERGY: 719700 2814.9340 12293.1554 6540.5462 251.0452 -121547.2866 1630.1960 0.0000 0.0000 31889.4934 -66127.9163 310.5351 -65904.6150 -65912.3742 308.1970 144.7328 167.7702 457818.8992 54.5313 51.8425 PRESSURE: 719750 176.201 84.4717 160.731 84.4717 -4.86529 -13.632 160.731 -13.632 -301.959 GPRESSURE: 719750 268.023 63.5382 76.4867 196.778 10.4554 97.2563 108.206 -62.8189 -322.712 PRESSAVG: 719750 -111.784 94.4162 -53.9682 94.4162 3.60541 -39.4519 -53.9682 -39.4519 -68.4245 GPRESSAVG: 719750 -115.819 95.9164 -54.1908 83.493 6.309 -47.9949 -57.5802 -28.2081 -59.5434 ENERGY: 719750 2822.8588 12325.9321 6542.1010 284.5700 -121375.7904 1529.3225 0.0000 0.0000 31818.1961 -66052.8098 309.8408 -65833.4763 -65831.2893 308.2828 -43.5414 -14.7446 458246.5025 -58.8678 -56.3510 PRESSURE: 719800 -32.0678 181.669 -22.1232 181.669 -79.3767 -330.055 -22.1232 -330.055 178.95 GPRESSURE: 719800 16.0263 50.9851 -9.48257 278.493 -79.6821 -260.622 -82.3267 -176.942 224.046 PRESSAVG: 719800 -10.0772 108.894 -39.5147 108.894 159.144 -134.506 -39.5147 -134.506 14.1743 GPRESSAVG: 719800 -4.96996 108.337 -38.1207 115.214 169.876 -131.498 -35.8755 -132.395 -1.51775 ENERGY: 719800 2868.3513 12407.2438 6521.6137 256.4476 -121139.1727 1488.0399 0.0000 0.0000 31631.6116 -65965.8648 308.0239 -65742.6266 -65755.7716 308.4344 22.5018 53.4633 458817.6886 54.4137 54.4629 PRESSURE: 719850 -339.275 523.728 117.331 523.728 -161.254 -70.3313 117.331 -70.3313 291.191 GPRESSURE: 719850 -293.584 372.714 120.795 333.865 -198.697 -62.5677 -42.5806 -67.7013 340.186 PRESSAVG: 719850 98.1234 52.5402 -32.9298 52.5402 52.3973 -80.5746 -32.9298 -80.5746 42.887 GPRESSAVG: 719850 95.3815 45.6825 -33.9394 43.7947 46.8697 -84.0955 -47.5643 -89.1258 51.8352 ENERGY: 719850 2835.5119 12504.3522 6528.0542 246.1784 -120896.4660 1313.3885 0.0000 0.0000 31560.2087 -65908.7722 307.3286 -65687.2162 -65692.1585 308.9879 -69.7793 -50.6980 458938.6129 64.4692 64.6955 PRESSURE: 719900 15.4469 -0.061339 -179.765 -0.061339 -145.137 30.5461 -179.765 30.5461 317.902 GPRESSURE: 719900 108.588 -84.6633 -101.913 62.4923 -105.561 -65.3487 -269.675 195.352 258.648 PRESSAVG: 719900 38.8851 -10.2118 -6.52349 -10.2118 -49.4638 42.3517 -6.52349 42.3517 70.9932 GPRESSAVG: 719900 39.155 -1.55011 -9.0282 -4.59624 -47.943 45.4016 -1.89987 38.7197 73.3895 ENERGY: 719900 2909.4709 12446.5426 6512.3100 256.3906 -121094.6040 1476.0722 0.0000 0.0000 31585.3984 -65908.4192 307.5739 -65692.6904 -65679.3984 308.1516 62.7374 87.2250 458293.2139 20.1382 21.5338 PRESSURE: 719950 153.718 -160.593 -187.912 -160.593 518.767 89.4757 -187.912 89.4757 420.427 GPRESSURE: 719950 212.92 -149.48 -204.282 -147.051 442.637 73.5453 -141.704 168.297 440.579 PRESSAVG: 719950 -28.214 150.048 -55.6195 150.048 46.4457 47.7128 -55.6195 47.7128 -80.2774 GPRESSAVG: 719950 -24.3913 152.423 -53.181 157.538 44.715 45.1084 -54.3706 56.1025 -87.4333 ENERGY: 719950 2841.6733 12311.8469 6520.2157 281.9658 -121066.8903 1540.8419 0.0000 0.0000 31720.2662 -65850.0805 308.8872 -65628.3489 -65636.2863 309.1121 364.3039 365.3790 458186.1204 -20.6819 -22.3699 PRESSURE: 720000 -161.212 -79.6614 37.7922 -79.6614 -344.598 69.6201 37.7922 69.6201 125.496 GPRESSURE: 720000 -136.411 -56.1374 -30.5754 -169.748 -305.098 129.413 46.5688 106.999 120.634 PRESSAVG: 720000 -11.1813 42.0604 9.88955 42.0604 -58.7935 -6.872 9.88955 -6.872 22.4313 GPRESSAVG: 720000 -17.1962 43.383 9.67494 36.1746 -58.9083 1.85875 6.4421 -11.328 30.9556 TIMING: 720000 CPU: 6169.22, 0.0286322/step Wall: 6169.22, 0.0286321/step, 0.254508 hours remaining, 81775 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: 720000 2896.8004 12386.0994 6507.8895 255.7066 -120621.7867 1206.9590 0.0000 0.0000 31547.9815 -65820.3503 307.2095 -65598.6858 -65606.1918 308.7938 -126.7712 -106.9583 459442.9820 -15.8478 -15.0496 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 720000 WRITING COORDINATES TO DCD FILE AT STEP 720000 WRITING COORDINATES TO RESTART FILE AT STEP 720000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 720000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 720050 -31.7143 -95.0117 3.27829 -95.0117 256.116 -95.0808 3.27829 -95.0808 -85.0042 GPRESSURE: 720050 -0.971843 -189.041 -55.5348 -116.408 202.828 -48.4955 26.806 -57.401 13.6237 PRESSAVG: 720050 -31.7061 122.116 -34.234 122.116 -1.30516 83.6377 -34.234 83.6377 -80.9467 GPRESSAVG: 720050 -32.8738 126.085 -38.2354 111.484 -9.9045 67.8494 -35.9312 87.5092 -78.2526 ENERGY: 720050 2900.1079 12437.6138 6487.6305 274.7009 -120961.0066 1341.6314 0.0000 0.0000 31742.2487 -65777.0735 309.1013 -65558.8492 -65553.4445 307.7789 46.4657 71.8267 459416.4768 -37.9860 -40.3436 PRESSURE: 720100 -18.1386 118.309 256.115 118.309 268.629 37.0344 256.115 37.0344 449.601 GPRESSURE: 720100 -9.77044 83.162 177.776 214.529 319.763 -75.8177 284.21 -83.7458 482.028 PRESSAVG: 720100 -3.09356 -0.969749 -46.2839 -0.969749 72.5187 -3.21747 -46.2839 -3.21747 30.4865 GPRESSAVG: 720100 -6.69796 -18.3559 -38.0646 17.014 74.3578 -3.32169 -42.6927 -8.34184 29.2087 ENERGY: 720100 2932.1084 12411.3267 6467.2710 253.9652 -121296.3536 1643.1442 0.0000 0.0000 31828.4991 -65760.0390 309.9412 -65541.5494 -65535.6519 309.5418 233.3639 264.0067 459053.7835 33.3039 32.2895 PRESSURE: 720150 95.0222 165.28 -314.564 165.28 -77.8524 -152.144 -314.564 -152.144 -198.421 GPRESSURE: 720150 85.2501 153.746 -351.584 285.497 -35.9019 -123.097 -302.528 -65.7149 -161.822 PRESSAVG: 720150 117.555 121.272 38.2871 121.272 13.0646 1.73419 38.2871 1.73419 -44.3251 GPRESSAVG: 720150 118.406 132.424 36.9254 116.557 17.1834 8.52329 42.7297 -0.155713 -48.1787 ENERGY: 720150 2912.2612 12384.9455 6454.6861 261.4181 -120967.1054 1411.5482 0.0000 0.0000 31817.2950 -65724.9513 309.8321 -65501.2573 -65515.3621 310.1115 -60.4171 -37.4911 459157.1027 28.7648 29.1370 PRESSURE: 720200 93.6315 -116.502 156.687 -116.502 -306.268 -42.0965 156.687 -42.0965 -254.107 GPRESSURE: 720200 120.798 -169.663 164.686 -125.373 -255.684 -18.5943 78.5835 -125.44 -202.655 PRESSAVG: 720200 -13.5128 12.4173 -80.6357 12.4173 -104.697 -18.5765 -80.6357 -18.5765 -6.98946 GPRESSAVG: 720200 -10.3789 21.9415 -83.3247 21.6996 -102.449 -28.1517 -90.2102 -17.78 -6.46593 ENERGY: 720200 2907.2165 12467.0723 6470.2227 258.4248 -120976.8576 1436.5429 0.0000 0.0000 31771.0222 -65666.3562 309.3815 -65449.0011 -65442.9886 309.7450 -155.5812 -112.5137 459103.0469 -41.7330 -39.7647 PRESSURE: 720250 160.073 338.374 -277.629 338.374 629.381 102.731 -277.629 102.731 -134.96 GPRESSURE: 720250 228.17 216.321 -380.283 409.399 543.782 133.707 -9.94089 51.6142 -69.3264 PRESSAVG: 720250 120.34 37.3755 60.3068 37.3755 82.0168 2.74027 60.3068 2.74027 39.874 GPRESSAVG: 720250 120.774 35.6807 57.4995 31.5882 78.0993 13.6071 57.5185 0.119065 42.0974 ENERGY: 720250 2853.0518 12407.3764 6478.4604 262.1461 -121130.5975 1665.1550 0.0000 0.0000 31939.4948 -65524.9132 311.0220 -65302.6913 -65311.2269 309.7847 218.1645 234.2084 458907.9946 80.7437 80.3236 PRESSURE: 720300 -142.357 1.39528 -315.036 1.39528 -272.132 -139.37 -315.036 -139.37 137.463 GPRESSURE: 720300 -65.189 143.972 -373.946 30.8372 -296.994 -207.597 -267.154 -148.784 165.015 PRESSAVG: 720300 -18.2191 66.2296 -138.199 66.2296 -60.3792 -7.84426 -138.199 -7.84426 17.4436 GPRESSAVG: 720300 -17.387 71.2995 -138.054 74.1006 -60.3325 -11.7885 -131.065 -1.24907 15.2907 ENERGY: 720300 2870.7561 12451.7649 6445.7154 257.2486 -120757.8679 1423.9349 0.0000 0.0000 31885.8256 -65422.6224 310.4994 -65200.3808 -65206.5573 310.5571 -92.3423 -65.7228 459353.1410 -20.3849 -20.8096 PRESSURE: 720350 162.147 -36.3884 162.141 -36.3884 55.0598 -176.091 162.141 -176.091 364.666 GPRESSURE: 720350 148.55 -89.91 118.139 -88.4657 84.6141 -28.9314 -1.21494 -56.5074 402.526 PRESSAVG: 720350 -16.8627 12.5767 94.3634 12.5767 -11.9589 -18.332 94.3634 -18.332 33.251 GPRESSAVG: 720350 -12.8256 7.39842 98.3554 11.7142 -19.9281 -21.8124 81.7839 -14.2094 32.6808 ENERGY: 720350 2858.3057 12498.4273 6457.3386 261.8509 -121094.8796 1679.9375 0.0000 0.0000 31795.8157 -65543.2037 309.6229 -65320.2026 -65326.7812 309.6409 193.9576 211.8969 459511.3439 1.4765 -0.0243 PRESSURE: 720400 310.499 -151.81 -428.221 -151.81 -317.276 52.0346 -428.221 52.0346 226.284 GPRESSURE: 720400 356.428 -13.9239 -281.216 -126.873 -335.372 65.1339 -172.146 -80.2038 168.03 PRESSAVG: 720400 -64.4011 97.7874 32.8566 97.7874 14.1721 -13.4585 32.8566 -13.4585 50.4539 GPRESSAVG: 720400 -68.6152 95.8117 30.0979 98.9856 17.2336 3.9863 42.4533 -21.5671 46.7013 ENERGY: 720400 2963.5473 12478.7481 6521.4513 266.5925 -121062.9464 1477.1970 0.0000 0.0000 31800.1588 -65555.2514 309.6652 -65331.0143 -65345.8239 310.2544 73.1694 63.0287 459490.7517 0.0749 -1.5601 PRESSURE: 720450 -221.673 340.879 269.885 340.879 36.5236 204.799 269.885 204.799 -355.534 GPRESSURE: 720450 -140.954 406.296 232.757 284.426 2.39241 249.746 -13.2739 156.014 -372.985 PRESSAVG: 720450 5.81244 80.216 -7.32684 80.216 10.6714 88.326 -7.32684 88.326 -70.793 GPRESSAVG: 720450 9.01378 88.9669 -1.88652 84.1272 8.17983 72.9412 -23.8078 97.1954 -63.8392 ENERGY: 720450 2910.0300 12437.5004 6481.0615 256.2893 -120961.7025 1412.3919 0.0000 0.0000 31873.3546 -65591.0748 310.3780 -65373.9427 -65358.8308 310.1579 -180.2277 -170.5155 459309.0044 -18.1030 -15.5485 PRESSURE: 720500 123.805 -114.165 189.896 -114.165 -490.988 103.033 189.896 103.033 -525.518 GPRESSURE: 720500 64.8668 -170.334 79.6021 -93.0183 -311.543 138.667 211.057 60.2008 -545.493 PRESSAVG: 720500 -39.9976 51.0315 100.137 51.0315 -33.1773 73.5492 100.137 73.5492 -134.88 GPRESSAVG: 720500 -44.1064 61.4198 92.1111 48.7014 -29.1077 81.4797 97.4592 61.7046 -134.746 TIMING: 720500 CPU: 6183.48, 0.0285264/step Wall: 6183.48, 0.0285264/step, 0.249606 hours remaining, 81691 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: 720500 2884.9530 12585.3419 6501.9514 275.7358 -120767.5879 1097.8302 0.0000 0.0000 31881.1599 -65540.6156 310.4540 -65317.2354 -65325.6851 310.0107 -297.5669 -264.0562 459467.2730 -69.3516 -69.3201 PRESSURE: 720550 49.7188 194.38 128.343 194.38 312.751 36.0448 128.343 36.0448 247.674 GPRESSURE: 720550 80.7078 193.318 168.312 55.8671 274.897 98.3419 136.671 25.3343 331.904 PRESSAVG: 720550 -57.2165 124.228 77.2456 124.228 -48.0846 65.6101 77.2456 65.6101 55.4936 GPRESSAVG: 720550 -54.8477 123.473 85.0211 115.112 -43.4794 71.2893 80.0225 63.9471 53.6658 ENERGY: 720550 2850.1717 12599.0604 6511.1927 269.6621 -121203.2266 1597.7934 0.0000 0.0000 31836.6006 -65538.7458 310.0201 -65320.2492 -65305.0132 310.5808 203.3814 229.1696 458101.8320 -16.6025 -14.8871 PRESSURE: 720600 15.2107 7.16582 -125.682 7.16582 -77.28 -99.0251 -125.682 -99.0251 14.8114 GPRESSURE: 720600 -211.628 12.1926 -148.325 6.63618 83.4516 -257.225 -30.6737 -3.13881 141.319 PRESSAVG: 720600 -56.2443 41.2904 -68.796 41.2904 32.9275 42.3266 -68.796 42.3266 -17.3488 GPRESSAVG: 720600 -63.5104 28.8025 -70.9508 45.451 32.3327 38.939 -72.4864 51.5468 -10.4327 ENERGY: 720600 2933.6108 12701.5525 6529.2880 234.2883 -121076.1126 1413.3564 0.0000 0.0000 31801.1900 -65462.8267 309.6752 -65238.6517 -65244.3239 310.5786 -15.7526 4.3809 458469.7267 -13.5552 -13.8701 PRESSURE: 720650 397.862 40.4182 -49.1277 40.4182 119.417 159.032 -49.1277 159.032 611.487 GPRESSURE: 720650 427.784 272.312 28.3905 -29.1822 173.792 171.801 -29.4173 17.2937 655.339 PRESSAVG: 720650 87.9811 -36.5463 -79.3472 -36.5463 19.6208 80.803 -79.3472 80.803 0.826386 GPRESSAVG: 720650 87.4686 -33.4651 -79.2688 -39.8752 23.9634 75.5327 -76.1665 75.6647 -7.18253 ENERGY: 720650 2809.6350 12525.1380 6533.8354 248.1278 -121056.5493 1434.1799 0.0000 0.0000 32152.5939 -65353.0393 313.0971 -65132.6553 -65122.9478 311.3265 376.2554 418.9719 458089.9821 36.1428 34.7498 PRESSURE: 720700 182.485 -43.19 245.541 -43.19 -178.26 -184.582 245.541 -184.582 -229.159 GPRESSURE: 720700 91.2333 -130.624 271.811 -216.1 -119.536 -79.2435 219.446 -71.9536 -127.734 PRESSAVG: 720700 51.3194 30.3224 79.7293 30.3224 120.52 176.428 79.7293 176.428 65.1187 GPRESSAVG: 720700 48.0712 40.3537 86.2208 36.1347 118.971 179.094 76.7422 185.854 72.8309 ENERGY: 720700 2904.0951 12628.8113 6486.8996 260.7413 -121092.3924 1516.7624 0.0000 0.0000 31882.5606 -65412.5221 310.4676 -65187.2921 -65193.8581 311.7812 -74.9778 -52.0121 457744.3780 78.9861 79.9576 PRESSURE: 720750 -143.111 -256.207 -47.6906 -256.207 69.6042 304.583 -47.6906 304.583 -384.274 GPRESSURE: 720750 -167.524 -284.712 93.3779 -248.271 58.1678 338.011 16.5973 206.247 -267.12 PRESSAVG: 720750 59.9781 -108.228 19.4652 -108.228 -11.7922 26.1065 19.4652 26.1065 31.5757 GPRESSAVG: 720750 55.0879 -103.563 14.7635 -116.576 -5.29555 33.8746 37.8732 16.6387 31.8312 ENERGY: 720750 2923.9643 12500.9572 6507.5676 263.2246 -120995.1245 1444.1698 0.0000 0.0000 32000.4273 -65354.8136 311.6154 -65127.9084 -65139.9576 310.7248 -152.5938 -125.4922 459033.4712 26.5872 27.2078 PRESSURE: 720800 15.4402 214.695 300.42 214.695 51.5708 -115.584 300.42 -115.584 -292.209 GPRESSURE: 720800 76.2012 261.086 279.136 286.135 125.496 -28.273 244.998 59.6333 -334.414 PRESSAVG: 720800 -23.5182 40.2182 11.9491 40.2182 13.6083 84.9977 11.9491 84.9977 45.3741 GPRESSAVG: 720800 -18.2586 35.1929 13.093 28.3913 3.98803 79.2714 3.84702 98.308 47.2587 ENERGY: 720800 2888.5327 12657.9415 6510.5882 266.2310 -121098.2995 1520.2805 0.0000 0.0000 31998.2573 -65256.4683 311.5942 -65032.1297 -65037.7277 311.9822 -75.0661 -44.2391 459244.2469 11.8214 10.9960 PRESSURE: 720850 182.596 -50.7765 146.875 -50.7765 -192.439 382.562 146.875 382.562 411.629 GPRESSURE: 720850 352.411 -33.0366 234.251 -163.306 -287.595 374.773 205.914 271.32 417.996 PRESSAVG: 720850 51.6355 2.93538 83.1378 2.93538 67.1454 54.8876 83.1378 54.8876 119.18 GPRESSAVG: 720850 47.33 -5.72375 83.4793 21.0031 67.7179 58.3203 87.103 53.0622 116.275 ENERGY: 720850 2835.8900 12686.5745 6524.2908 259.6545 -120935.4089 1525.2693 0.0000 0.0000 31878.1582 -65225.5716 310.4247 -65000.2962 -65006.4964 311.6397 133.9285 160.9373 458397.0286 79.3202 77.1076 PRESSURE: 720900 -34.8074 -72.6666 211.229 -72.6666 226.725 -65.517 211.229 -65.517 -73.5664 GPRESSURE: 720900 6.52675 -103.906 203.159 -69.9743 236.767 -47.6478 285.35 -31.7159 -15.7459 PRESSAVG: 720900 53.5964 -32.4002 48.2105 -32.4002 35.5621 55.0951 48.2105 55.0951 -22.9972 GPRESSAVG: 720900 57.8086 -26.1076 32.9818 -42.1426 28.0614 48.0926 50.7958 52.3792 -20.4895 ENERGY: 720900 2921.0265 12648.0591 6483.2727 267.6840 -121039.8638 1467.4724 0.0000 0.0000 31937.7178 -65314.6312 311.0047 -65093.1074 -65083.8345 311.6084 39.4504 75.8494 458747.6738 22.0538 21.7935 PRESSURE: 720950 -242.999 -66.8461 37.9533 -66.8461 371.194 -195.612 37.9533 -195.612 152.829 GPRESSURE: 720950 -96.723 -108.779 5.43461 -82.0426 399.836 -132.524 134.546 -224.32 52.6772 PRESSAVG: 720950 15.7379 88.9447 17.7555 88.9447 -109.594 6.14213 17.7555 6.14213 -39.1954 GPRESSAVG: 720950 9.00311 75.4617 26.314 89.8808 -97.8748 -2.15673 7.64714 7.56 -45.7014 ENERGY: 720950 2926.9631 12547.7576 6526.7311 249.8254 -120992.1206 1506.5436 0.0000 0.0000 31762.7636 -65471.5362 309.3010 -65245.6753 -65255.7980 310.2668 93.6745 118.5968 458754.4668 -44.3504 -44.8577 WRITING COORDINATES TO DCD FILE AT STEP 721000 WRITING COORDINATES TO RESTART FILE AT STEP 721000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 721000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 721000 -104.934 125.835 -190.336 125.835 -20.9201 157.214 -190.336 157.214 -94.5998 GPRESSURE: 721000 8.28727 43.098 -213.838 296.904 -31.2323 192.206 -191.944 138.113 -105.495 PRESSAVG: 721000 18.3293 53.1562 -140.791 53.1562 -29.6991 83.0195 -140.791 83.0195 72.7771 GPRESSAVG: 721000 21.7762 60.7174 -138.117 50.6953 -38.0632 76.9926 -144.105 86.688 76.1827 TIMING: 721000 CPU: 6197.87, 0.0287847/step Wall: 6197.87, 0.0287847/step, 0.247868 hours remaining, 81723 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: 721000 2926.7115 12378.3553 6512.2523 257.1152 -120945.4890 1468.4749 0.0000 0.0000 32000.8094 -65401.7705 311.6191 -65181.2023 -65172.5153 310.7921 -73.4848 -42.8135 458465.7837 20.4691 19.9652 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 721000 PRESSURE: 721050 343.395 83.2501 -113.864 83.2501 -329.882 -184.933 -113.864 -184.933 161.472 GPRESSURE: 721050 316.457 129.41 -123.585 169.638 -197.21 -163.244 69.5823 -164.595 100.737 PRESSAVG: 721050 10.0154 179.205 -137.905 179.205 -0.453262 -189.444 -137.905 -189.444 44.7289 GPRESSAVG: 721050 2.28902 174.106 -145.002 184.45 4.50141 -175.877 -127.944 -200.9 44.7133 ENERGY: 721050 2912.3188 12471.6789 6517.9655 259.1916 -120847.7859 1422.0891 0.0000 0.0000 31713.9737 -65550.5682 308.8259 -65330.4392 -65319.8661 310.0152 58.3284 73.3279 458517.3712 18.0970 17.1679 PRESSURE: 721100 -430.501 92.263 -16.7802 92.263 96.837 -160.984 -16.7802 -160.984 38.4156 GPRESSURE: 721100 -415.574 101.673 -43.6039 75.9947 13.8077 -305.209 -25.141 -195.665 182.687 PRESSAVG: 721100 7.93187 -62.3701 40.3479 -62.3701 -3.04201 71.5855 40.3479 71.5855 41.0743 GPRESSAVG: 721100 3.93402 -46.4548 47.6332 -78.0449 -5.3406 70.3062 35.3969 70.3994 45.2582 ENERGY: 721100 2820.5861 12440.6392 6462.4501 266.0044 -120786.0095 1272.7841 0.0000 0.0000 31840.6683 -65682.8774 310.0597 -65462.9808 -65450.4857 309.3056 -98.4160 -73.0264 459683.0060 15.3214 14.6172 PRESSURE: 721150 259.652 -278.89 25.3658 -278.89 107.166 -386.621 25.3658 -386.621 265.68 GPRESSURE: 721150 245.294 -21.7411 68.2159 -378.484 194.124 -486.403 -51.8294 -336.326 289.014 PRESSAVG: 721150 30.5144 -87.3253 -107.001 -87.3253 36.8618 -120.031 -107.001 -120.031 -17.4216 GPRESSAVG: 721150 37.9296 -78.5556 -106.378 -77.509 30.7067 -126.281 -119.521 -100.971 -14.2694 ENERGY: 721150 2826.8644 12444.3245 6488.3256 260.2415 -121131.3079 1599.9112 0.0000 0.0000 31803.4424 -65708.1983 309.6972 -65488.8318 -65477.0057 308.8457 210.8327 242.8106 459469.2696 16.6515 18.1223 PRESSURE: 721200 86.9072 20.2426 -44.1567 20.2426 153.965 -68.1196 -44.1567 -68.1196 -350.655 GPRESSURE: 721200 146.411 93.373 78.155 78.1755 110.176 -60.7831 -62.9046 -55.8785 -360.321 PRESSAVG: 721200 -14.071 136.417 32.3427 136.417 -10.4524 -115.708 32.3427 -115.708 -70.1153 GPRESSAVG: 721200 -18.469 125.561 26.2779 139.791 -10.6367 -99.5805 43.521 -130.755 -70.7672 ENERGY: 721200 2945.1763 12376.2311 6502.3539 251.0345 -121148.1537 1597.4224 0.0000 0.0000 31846.1197 -65629.8158 310.1127 -65410.3265 -65402.0984 309.7025 -36.5943 -34.5781 459401.7273 -31.5462 -33.2910 PRESSURE: 721250 -136.133 -247.788 -44.7655 -247.788 77.2488 29.8416 -44.7655 29.8416 -76.3644 GPRESSURE: 721250 -72.4998 -211.846 0.246406 -255.545 69.5129 88.3933 162.776 -121.225 -61.9642 PRESSAVG: 721250 -36.1301 -20.0928 -49.5934 -20.0928 -77.0452 97.7852 -49.5934 97.7852 76.0213 GPRESSAVG: 721250 -32.9136 -27.5468 -55.9533 -20.0631 -71.3766 87.4206 -41.0417 105.07 69.5676 ENERGY: 721250 2891.4071 12429.0235 6463.9538 249.8682 -120980.1529 1496.7260 0.0000 0.0000 31835.6182 -65613.5561 310.0105 -65394.7926 -65385.1848 309.4002 -45.0829 -21.6504 460036.5047 -12.3847 -11.5742 PRESSURE: 721300 274.153 78.7337 -31.9348 78.7337 -76.5954 -235.305 -31.9348 -235.305 6.88448 GPRESSURE: 721300 260.139 67.9492 -30.7713 5.86098 -4.58265 -128.333 69.4633 -198.328 32.4343 PRESSAVG: 721300 39.0335 65.3327 -44.8099 65.3327 66.2244 -58.032 -44.8099 -58.032 176.666 GPRESSAVG: 721300 37.9832 71.1612 -35.1977 77.8378 64.5674 -48.5393 -53.8175 -60.3512 178.02 ENERGY: 721300 2824.0457 12491.8466 6468.6977 272.0828 -121023.7486 1365.0230 0.0000 0.0000 31968.2374 -65633.8155 311.3019 -65412.6274 -65406.0899 310.3139 68.1472 95.9970 459536.5980 93.9746 93.5237 PRESSURE: 721350 373.594 262.396 112.678 262.396 271.079 -11.367 112.678 -11.367 133.546 GPRESSURE: 721350 347.721 208.954 74.3245 59.8454 271.624 -36.7184 -7.78766 -85.4033 107.757 PRESSAVG: 721350 -106.179 144.249 -75.9206 144.249 6.01179 -39.8683 -75.9206 -39.8683 -113.714 GPRESSAVG: 721350 -98.3281 134.185 -76.4815 137.044 -1.27724 -42.7146 -68.9052 -41.0982 -116.462 ENERGY: 721350 2876.2866 12476.9854 6530.9307 251.8045 -121331.8306 1742.5624 0.0000 0.0000 31821.3644 -65631.8965 309.8717 -65406.3642 -65420.2839 309.5700 259.4061 242.3674 459017.9048 -71.2936 -72.0224 PRESSURE: 721400 -229.942 -81.7691 -185.166 -81.7691 109.421 -148.691 -185.166 -148.691 -22.3565 GPRESSURE: 721400 -207.742 -4.20911 -237.985 -77.4196 86.4296 -214.182 -169.628 -184.886 94.9127 PRESSAVG: 721400 -55.9452 -106.888 -185.89 -106.888 -24.7621 -78.6825 -185.89 -78.6825 145.55 GPRESSAVG: 721400 -64.3634 -109.672 -182.634 -108.695 -13.2143 -81.3434 -205.447 -73.3798 143.972 ENERGY: 721400 2856.5203 12310.6630 6539.8010 278.0246 -121140.4850 1405.8082 0.0000 0.0000 31932.4506 -65817.2174 310.9534 -65596.4450 -65592.7083 309.5333 -47.6260 -8.7998 459721.9113 21.6143 22.1315 PRESSURE: 721450 -226.911 -128.375 50.9576 -128.375 297.13 209.549 50.9576 209.549 633.896 GPRESSURE: 721450 -118.223 59.3836 33.3538 -111.994 424.411 130.196 52.7294 128.572 476.511 PRESSAVG: 721450 -3.73173 6.64541 33.1791 6.64541 11.8426 -16.845 33.1791 -16.845 15.853 GPRESSAVG: 721450 2.48032 24.7713 27.3129 11.9622 5.73307 -9.85437 39.4178 -25.1102 19.3027 ENERGY: 721450 2832.6770 12429.2122 6453.8155 254.7573 -121092.0798 1627.3717 0.0000 0.0000 31607.1043 -65887.1418 307.7853 -65665.5848 -65666.9195 309.0410 234.7050 260.8995 458810.6866 7.9879 9.1720 PRESSURE: 721500 -85.3307 98.0382 346.912 98.0382 -499.916 43.4509 346.912 43.4509 77.2381 GPRESSURE: 721500 -70.793 -8.17912 318.71 1.34231 -461.138 -2.47514 253.297 48.0958 107.65 PRESSAVG: 721500 28.9422 7.16678 40.5415 7.16678 -91.4151 -85.1346 40.5415 -85.1346 -53.1562 GPRESSAVG: 721500 21.7443 0.429651 43.8831 4.08275 -81.4712 -95.8217 37.5782 -89.2758 -54.9518 TIMING: 721500 CPU: 6212.24, 0.0287403/step Wall: 6212.24, 0.0287403/step, 0.243495 hours remaining, 81692 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: 721500 2907.9454 12501.3367 6504.0487 250.6848 -120852.9042 1390.9078 0.0000 0.0000 31513.4795 -65784.5012 306.8735 -65557.1562 -65584.3212 308.2853 -169.3363 -141.4268 460088.2335 -38.5430 -38.2262 PRESSURE: 721550 -250.564 -35.5055 -41.0269 -35.5055 196.131 -29.8457 -41.0269 -29.8457 21.7296 GPRESSURE: 721550 -152.283 35.921 -116.455 -10.9171 146.858 -82.5869 42.3299 -103.831 -29.5483 PRESSAVG: 721550 -44.2393 -67.3405 26.7749 -67.3405 3.7979 -9.7062 26.7749 -9.7062 62.9418 GPRESSAVG: 721550 -37.4683 -61.9373 24.3716 -69.5836 -3.26995 2.55595 38.301 1.54839 59.6189 ENERGY: 721550 2839.2449 12407.0798 6500.0516 239.3479 -120833.0655 1319.2446 0.0000 0.0000 31803.0330 -65725.0638 309.6932 -65509.8581 -65487.9271 308.5754 -10.9010 -11.6579 460201.2792 7.5002 6.2936 PRESSURE: 721600 216.748 -204.808 -112.129 -204.808 -139.825 104.529 -112.129 104.529 199.769 GPRESSURE: 721600 186.164 -134.804 -119.41 -272.423 -43.685 199.337 126.866 119.084 235.115 PRESSAVG: 721600 13.6413 21.8981 72.8898 21.8981 -41.5489 -27.483 72.8898 -27.483 23.5835 GPRESSAVG: 721600 14.5357 24.0804 74.7649 28.7373 -42.3687 -30.4184 73.4901 -24.1478 27.793 ENERGY: 721600 2963.8414 12373.4320 6496.1405 266.5712 -121266.4553 1729.7069 0.0000 0.0000 31802.7695 -65633.9938 309.6906 -65413.8563 -65413.8649 308.7160 92.2305 125.8648 459220.0353 -1.4413 -0.0133 PRESSURE: 721650 -227.05 234.203 -110.377 234.203 44.0114 -1.99347 -110.377 -1.99347 16.1924 GPRESSURE: 721650 -108.08 191.618 29.7629 182.073 -12.5264 -67.9731 -59.2133 -174.156 33.4566 PRESSAVG: 721650 26.9844 -31.9218 26.0152 -31.9218 -71.1371 32.5114 26.0152 32.5114 3.54507 GPRESSAVG: 721650 25.7923 -37.4859 26.273 -27.8068 -67.7425 35.089 30.0995 27.0064 -4.04272 ENERGY: 721650 2882.5511 12265.4655 6589.1872 264.4734 -120759.7050 1260.2614 0.0000 0.0000 31897.4038 -65600.3626 310.6121 -65379.4632 -65380.7481 309.6970 -55.6155 -29.0500 459615.9085 -13.5359 -15.3310 PRESSURE: 721700 40.6824 33.7071 120.215 33.7071 145.703 168.213 120.215 168.213 -545.962 GPRESSURE: 721700 -33.2598 -5.8641 222.017 -12.4239 67.2636 81.3075 124.987 180.961 -280.511 PRESSAVG: 721700 -83.8406 93.7478 -25.1398 93.7478 81.092 -23.478 -25.1398 -23.478 40.7695 GPRESSAVG: 721700 -81.6706 98.403 -19.2268 89.4712 75.599 -20.6728 -18.9948 -29.1409 48.2069 ENERGY: 721700 2902.3844 12357.3419 6503.9697 255.3278 -121116.3093 1607.5110 0.0000 0.0000 32087.3330 -65402.4415 312.4616 -65185.1558 -65169.8154 309.9129 -119.8590 -82.1689 459141.3218 12.6736 14.0451 PRESSURE: 721750 -289.065 66.5815 308.161 66.5815 -96.9638 -327.201 308.161 -327.201 -21.1466 GPRESSURE: 721750 -250.407 2.7975 320.007 44.2471 -18.2427 -243.771 230.712 -292.226 -53.8229 PRESSAVG: 721750 45.3967 -66.8173 50.3931 -66.8173 99.2474 -11.8178 50.3931 -11.8178 -69.7243 GPRESSAVG: 721750 51.1206 -76.4999 48.7925 -68.9273 102.484 -21.4233 58.5145 4.69051 -74.5574 ENERGY: 721750 2858.5536 12425.2496 6517.8782 268.9244 -120771.7478 1357.4157 0.0000 0.0000 31894.8955 -65448.8308 310.5877 -65229.9273 -65215.8340 311.1884 -135.7252 -107.4909 460327.8646 24.9733 26.3489 PRESSURE: 721800 214.743 46.6795 -229.647 46.6795 451.713 48.7106 -229.647 48.7106 -35.4641 GPRESSURE: 721800 261.938 166.396 -101.834 92.1536 378.242 161.646 -81.5498 -68.6856 81.3427 PRESSAVG: 721800 24.2231 69.379 58.6766 69.379 -53.6451 16.7968 58.6766 16.7968 -20.3027 GPRESSAVG: 721800 17.345 74.3678 58.8867 75.8303 -53.7585 23.3888 66.94 1.6558 -9.11674 ENERGY: 721800 2892.2560 12418.5355 6491.6953 259.4417 -120913.9928 1617.0386 0.0000 0.0000 31798.3544 -65436.6713 309.6476 -65218.6059 -65201.4745 310.3127 210.3305 240.5076 459626.8865 -16.5749 -15.1767 PRESSURE: 721850 -387.047 74.4312 -141.322 74.4312 190.818 -74.2668 -141.322 -74.2668 201.844 GPRESSURE: 721850 -338.585 87.5498 -17.3697 30.0811 262.291 -96.109 -139.995 -28.1232 169.713 PRESSAVG: 721850 74.0319 117.265 -68.9353 117.265 25.7006 -107.715 -68.9353 -107.715 48.4862 GPRESSAVG: 721850 82.2528 117.744 -71.1829 122.451 21.3397 -94.7078 -68.7705 -99.3383 44.445 ENERGY: 721850 2962.9994 12331.8009 6532.3663 290.6000 -120894.8464 1443.3964 0.0000 0.0000 31892.4918 -65441.1916 310.5643 -65217.2912 -65222.1806 309.9571 1.8716 31.1397 459601.0396 49.4063 49.3458 PRESSURE: 721900 226.532 -144.339 -120.029 -144.339 27.7429 175.395 -120.029 175.395 -98.5969 GPRESSURE: 721900 209.814 -266.978 -147.875 -60.3531 93.6623 119.794 -279.977 160.678 -132.143 PRESSAVG: 721900 -9.58267 158.368 -58.8665 158.368 30.3735 11.4722 -58.8665 11.4722 -61.9345 GPRESSAVG: 721900 -11.2051 161.125 -65.5844 148.831 35.9731 6.94274 -71.1522 4.44233 -61.7329 ENERGY: 721900 2875.0703 12398.5306 6496.7060 250.3809 -120847.5065 1381.5943 0.0000 0.0000 31997.2860 -65447.9383 311.5848 -65222.1488 -65232.7013 311.0155 51.8927 57.1114 458889.0040 -13.7146 -12.3216 PRESSURE: 721950 -616.512 -18.1924 -81.6248 -18.1924 -374.506 -180.171 -81.6248 -180.171 -301.544 GPRESSURE: 721950 -500.747 27.5258 -129.531 -11.086 -414.11 -53.922 -35.7054 -104.029 -291.362 PRESSAVG: 721950 12.3302 -7.55001 122.79 -7.55001 -11.8887 64.6801 122.79 64.6801 30.5787 GPRESSAVG: 721950 12.2185 1.66538 127.914 -10.377 -12.7739 68.2853 108.953 77.5514 38.3913 ENERGY: 721950 2866.5376 12679.4652 6531.4758 271.7615 -120873.7673 1372.6660 0.0000 0.0000 31708.4240 -65443.4372 308.7719 -65220.9172 -65216.6925 310.8994 -430.8539 -402.0730 459180.1527 10.3400 12.6120 WRITING COORDINATES TO DCD FILE AT STEP 722000 WRITING COORDINATES TO RESTART FILE AT STEP 722000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 722000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 722000 210.554 -12.4648 25.9829 -12.4648 -11.2654 -84.5138 25.9829 -84.5138 -3.74698 GPRESSURE: 722000 126.145 -0.897322 -13.5397 60.8273 59.6301 2.40221 -18.3982 85.8054 92.7728 PRESSAVG: 722000 -53.2826 110.011 -61.017 110.011 -12.4014 40.4077 -61.017 40.4077 84.5234 GPRESSAVG: 722000 -51.3822 100.324 -70.7119 119.515 -14.9107 45.8048 -47.9768 41.8334 86.4666 TIMING: 722000 CPU: 6226.77, 0.0290486/step Wall: 6226.77, 0.0290486/step, 0.242072 hours remaining, 81791 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: 722000 2878.8183 12458.6326 6493.7254 259.0040 -120816.1507 1402.0031 0.0000 0.0000 31887.5133 -65436.4540 310.5158 -65218.5779 -65199.6724 310.3802 65.1807 92.8493 459392.8497 6.2798 6.7246 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 722000 PRESSURE: 722050 -99.0454 183.202 -139.527 183.202 -408.999 242.011 -139.527 242.011 229.426 GPRESSURE: 722050 -155.511 225.812 -68.465 137.012 -324.831 225.02 -108.573 175.698 301.104 PRESSAVG: 722050 6.60773 -20.5189 -78.1771 -20.5189 -57.9233 145.625 -78.1771 145.625 -5.86157 GPRESSAVG: 722050 6.83948 -5.48353 -72.1512 -16.4102 -53.2253 143.614 -83.4155 137.505 -15.5672 ENERGY: 722050 2909.3832 12402.5116 6501.9906 266.2275 -120885.1185 1457.0437 0.0000 0.0000 31929.5976 -65418.3643 310.9256 -65193.5877 -65201.0359 310.0592 -92.8728 -59.7460 459464.9135 -19.0590 -20.6510 PRESSURE: 722100 -180.01 362.713 -144.73 362.713 61.4785 327.738 -144.73 327.738 568.121 GPRESSURE: 722100 -176.354 447.012 -137.921 211.757 191.333 248.946 -96.7571 352.217 486.372 PRESSAVG: 722100 -42.9665 244.537 -50.8963 244.537 -94.1372 21.9363 -50.8963 21.9363 68.4621 GPRESSAVG: 722100 -38.8261 243.145 -51.2825 222.977 -91.5006 11.2442 -43.6835 22.8108 69.4653 ENERGY: 722100 2913.1886 12343.9512 6531.0840 293.0702 -121074.5086 1620.9403 0.0000 0.0000 31852.4071 -65519.8671 310.1740 -65294.7753 -65303.9583 310.0159 149.8631 167.1173 458909.9651 -22.8805 -20.2871 PRESSURE: 722150 173.455 -63.8682 165.81 -63.8682 -203.376 -156.612 165.81 -156.612 -427.179 GPRESSURE: 722150 129.856 -108.576 158.866 62.9387 -132.231 -224.026 143.083 -0.18597 -384.395 PRESSAVG: 722150 14.9727 -0.617166 31.8526 -0.617166 43.3778 50.8643 31.8526 50.8643 -48.6098 GPRESSAVG: 722150 13.2814 6.25406 27.0858 13.433 39.1352 49.9935 36.6004 61.1189 -36.1479 ENERGY: 722150 2831.5738 12555.6708 6551.5752 302.5125 -120688.6219 1205.9794 0.0000 0.0000 31656.1951 -65585.1151 308.2633 -65360.8049 -65367.4471 309.4679 -152.3666 -128.9232 459945.7759 3.2469 5.4229 PRESSURE: 722200 147.366 31.6462 -194.919 31.6462 251.55 167.768 -194.919 167.768 488.847 GPRESSURE: 722200 249.573 53.4986 -180.272 -15.9072 191.107 -35.4144 -43.1407 126.672 547.073 PRESSAVG: 722200 56.6282 74.0176 10.626 74.0176 -55.7609 -0.916626 10.626 -0.916625 33.8562 GPRESSAVG: 722200 60.6249 64.7772 28.0331 82.0229 -57.8771 -6.79563 6.19891 -5.3042 34.9115 ENERGY: 722200 2883.5267 12450.8906 6571.3914 259.0039 -121100.8573 1653.5323 0.0000 0.0000 31684.9012 -65597.6111 308.5428 -65375.7663 -65369.5974 309.8144 295.9209 329.2511 458001.5293 11.5745 12.5531 PRESSURE: 722250 -448.67 98.518 -133.881 98.518 138.64 -113.993 -133.881 -113.993 366.002 GPRESSURE: 722250 -376.995 -73.6794 -192 -29.4012 129.035 -86.6896 -89.2987 -11.4504 359.689 PRESSAVG: 722250 -22.8345 5.74133 -36.6429 5.74133 -12.8817 15.707 -36.6429 15.707 -80.8669 GPRESSAVG: 722250 -20.4141 5.37135 -53.2476 6.16304 -17.4961 21.0383 -24.2395 24.991 -79.7459 ENERGY: 722250 2878.5061 12485.5229 6565.7934 261.9775 -120723.0875 1212.6717 0.0000 0.0000 31799.3143 -65519.3016 309.6570 -65299.2105 -65290.9101 309.0102 18.6574 37.2427 458624.0471 -38.8610 -39.2187 PRESSURE: 722300 244.478 104.208 313.791 104.208 14.1909 35.173 313.791 35.173 -147.007 GPRESSURE: 722300 169.126 175.392 264.019 192.554 114.454 -14.5757 229.056 67.1278 -144.289 PRESSAVG: 722300 44.835 82.4577 79.8288 82.4577 46.8273 70.9585 79.8288 70.9585 -19.1492 GPRESSAVG: 722300 34.8425 70.7904 83.1308 88.7312 49.4938 70.2448 59.605 60.3713 -15.5773 ENERGY: 722300 2904.8703 12459.5503 6485.7191 270.7726 -120816.8766 1311.1134 0.0000 0.0000 31808.2162 -65576.6347 309.7436 -65350.2035 -65368.5646 309.9368 37.2205 46.4303 459271.7771 24.1710 22.9197 PRESSURE: 722350 20.2879 158.771 -216.131 158.771 328.853 -219.384 -216.131 -219.384 380.236 GPRESSURE: 722350 101.944 154.888 -32.928 115.908 402.435 -288.339 -90.7372 -99.8161 313.78 PRESSAVG: 722350 -55.452 -54.0456 61.2799 -54.0456 -52.9227 -43.939 61.2799 -43.939 -34.7856 GPRESSAVG: 722350 -48.5826 -35.6417 69.686 -64.2572 -54.1929 -42.5192 69.864 -36.3883 -41.6456 ENERGY: 722350 2928.4362 12352.4647 6484.7210 252.3607 -120969.2324 1534.2034 0.0000 0.0000 31755.2559 -65661.7905 309.2279 -65435.1926 -65450.8762 309.2422 243.1256 272.7196 459262.1203 -47.7201 -48.1404 LDB: TIME 6244.28 LOAD: AVG 2.57405 MAX 2.69178 PROXIES: TOTAL 426 MAXPE 7 MAXPATCH 8 None 0.657229 LDB: TIME 6244.28 LOAD: AVG 2.57405 MAX 2.62298 PROXIES: TOTAL 446 MAXPE 9 MAXPATCH 9 Refine 0.657229 PRESSURE: 722400 -490.112 -268.185 314.219 -268.185 -185.261 -20.6055 314.219 -20.6055 2.4729 GPRESSURE: 722400 -344.329 -309.319 247.094 -249.918 -141.294 -265.104 225.38 20.5457 -106.506 PRESSAVG: 722400 -18.2119 72.5209 79.2373 72.5209 -27.296 -97.2096 79.2373 -97.2096 30.6802 GPRESSAVG: 722400 -21.8704 61.3204 74.55 87.0023 -25.867 -99.8009 76.122 -105.95 36.4521 ENERGY: 722400 2879.5943 12474.1390 6492.3272 249.4204 -120805.7178 1308.6455 0.0000 0.0000 31850.7005 -65550.8910 310.1574 -65329.0529 -65325.6005 309.7874 -224.3000 -197.3763 459945.4644 -4.9426 -3.7618 PRESSURE: 722450 309.642 160.284 106.037 160.284 -138.228 -71.9961 106.037 -71.9961 165.32 GPRESSURE: 722450 297.703 160.756 66.2452 164.89 -135.202 187.154 26.3814 -61.2938 225.202 PRESSAVG: 722450 -102.967 20.7605 142.529 20.7605 -42.3179 -4.26317 142.529 -4.26317 -101.99 GPRESSAVG: 722450 -92.7467 24.7245 136.591 10.059 -52.6165 0.329922 143.734 -10.0613 -105.091 ENERGY: 722450 2900.6965 12548.1417 6518.1033 254.0666 -120986.7186 1541.4238 0.0000 0.0000 31811.2343 -65413.0524 309.7730 -65186.4412 -65200.6493 310.3077 112.2447 129.2344 460211.0807 -82.4250 -83.4847 PRESSURE: 722500 207.245 359.11 93.5131 359.11 1.2841 -152.042 93.5131 -152.042 -35.3959 GPRESSURE: 722500 46.3295 305.524 47.273 396.032 180.214 -185.706 248.786 -129.946 49.9399 PRESSAVG: 722500 5.46983 -92.2624 -4.8492 -92.2624 10.576 82.6234 -4.8492 82.6234 -1.66372 GPRESSAVG: 722500 -2.23405 -95.098 2.64904 -87.6699 23.1297 80.8497 -7.60512 87.0273 -4.54749 TIMING: 722500 CPU: 6240.98, 0.0284263/step Wall: 6240.98, 0.0284263/step, 0.232938 hours remaining, 81691 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: 722500 2895.7807 12433.7920 6555.4166 258.9764 -120999.6341 1455.8901 0.0000 0.0000 32096.9242 -65302.8541 312.5550 -65077.7264 -65086.2790 310.8422 57.7110 92.1612 458906.9908 4.7940 5.4494 PRESSURE: 722550 34.8542 230.093 107.952 230.093 -86.2042 87.243 107.952 87.243 -433.593 GPRESSURE: 722550 74.0459 173.286 64.678 146.316 -104.602 -23.377 91.6077 87.3939 -430.904 PRESSAVG: 722550 -4.02062 72.2403 114.456 72.2403 63.8118 -46.5922 114.456 -46.5922 21.3476 GPRESSAVG: 722550 -1.69405 79.0122 107.883 55.42 63.4768 -62.3986 116.458 -42.0039 18.6143 ENERGY: 722550 2911.5164 12586.9753 6558.2510 247.8910 -120652.2909 1271.6542 0.0000 0.0000 31924.4760 -65151.5270 310.8758 -64930.2098 -64926.0321 310.9534 -161.6476 -153.8200 459026.8334 27.0463 26.7990 PRESSURE: 722600 399.015 -266.583 340.949 -266.583 -69.375 -87.0429 340.949 -87.0429 166.884 GPRESSURE: 722600 438.871 -218.045 314.273 -206.532 -137.951 39.7096 313.557 -140.271 254.577 PRESSAVG: 722600 85.9317 14.4486 19.8617 14.4486 49.2096 29.9093 19.8617 29.9093 71.0954 GPRESSAVG: 722600 88.8376 17.2524 27.677 21.2329 43.05 44.0377 19.7309 32.308 68.3703 ENERGY: 722600 2851.8786 12708.7763 6476.2626 265.9789 -120577.3207 1214.4356 0.0000 0.0000 31823.5911 -65236.3975 309.8934 -65013.9224 -65012.4458 310.9963 165.5079 185.1658 458904.0436 68.7456 66.7526 PRESSURE: 722650 102.468 83.3983 -120.941 83.3983 -408.173 -27.5171 -120.941 -27.5171 98.6203 GPRESSURE: 722650 188.422 -102.174 -120.297 44.2278 -287.32 13.799 -76.4697 53.7977 44.4962 PRESSAVG: 722650 -5.98138 30.6635 53.3808 30.6635 -147.55 -101.347 53.3808 -101.347 -91.5198 GPRESSAVG: 722650 -12.6897 20.0632 63.2392 40.6925 -147.117 -101.422 45.9232 -90.7399 -84.108 ENERGY: 722650 2920.6073 12606.2429 6528.1569 240.8480 -120863.3298 1357.1020 0.0000 0.0000 31945.7055 -65264.6673 311.0825 -65042.1236 -65038.8209 310.3366 -69.0282 -18.1339 459450.4394 -81.6836 -81.3049 PRESSURE: 722700 -179.928 -102.871 98.4653 -102.871 89.8428 311.546 98.4653 311.546 102.543 GPRESSURE: 722700 -39.4951 -15.9767 -15.3637 -177.995 70.3611 169.753 90.6843 278.474 41.9248 PRESSAVG: 722700 49.7898 -52.5789 -24.6283 -52.5789 1.55401 -17.7644 -24.6283 -17.7644 17.71 GPRESSAVG: 722700 42.7713 -51.3896 -41.3661 -76.0316 -0.0616545 -18.4913 -17.9443 -20.4794 22.2544 ENERGY: 722700 2832.6413 12509.2071 6552.1853 248.9906 -120693.2684 1357.5519 0.0000 0.0000 31938.1211 -65254.5711 311.0086 -65035.4360 -65019.6001 309.9128 4.1527 24.2636 459312.3506 23.0179 21.6547 PRESSURE: 722750 -330.63 -203.579 245.376 -203.579 -175.117 -329.472 245.376 -329.472 25.3054 GPRESSURE: 722750 -325.746 -60.2666 407.839 -154.887 -194.286 -282.357 70.0876 -166.173 105.244 PRESSAVG: 722750 -60.1129 -40.9221 24.6919 -40.9221 -19.4189 73.6291 24.6919 73.6291 16.1744 GPRESSAVG: 722750 -49.3155 -27.5744 28.3884 -27.7283 -15.0231 67.2714 14.0853 69.9048 10.3171 ENERGY: 722750 2949.7574 12412.5830 6553.4128 265.8435 -120578.7408 1319.6505 0.0000 0.0000 31887.7603 -65189.7332 310.5182 -64963.4338 -64974.8332 310.1013 -160.1473 -138.2627 459429.5697 -21.1191 -18.0071 PRESSURE: 722800 -139.108 301.533 225.305 301.533 469.721 70.9982 225.305 70.9982 -91.1084 GPRESSURE: 722800 -61.8066 191.168 309.594 260.788 428.726 278.882 181.753 114.125 -41.3844 PRESSAVG: 722800 -26.1437 151.163 132.808 151.163 20.4236 61.8414 132.808 61.8414 -2.5964 GPRESSAVG: 722800 -23.6754 135.604 135.815 153.906 16.0776 71.9904 140.897 68.7097 -1.66624 ENERGY: 722800 2915.9073 12461.7980 6566.0317 258.0600 -120865.5163 1421.1712 0.0000 0.0000 32082.9488 -65159.5993 312.4190 -64931.4205 -64946.1648 310.8740 79.8349 108.5117 459372.3584 -2.7722 -3.0880 PRESSURE: 722850 256.054 -101.65 -122.966 -101.65 -45.2293 88.6117 -122.966 88.6117 182.231 GPRESSURE: 722850 323.661 -139.466 -219.183 -8.16635 18.5069 33.9404 -156.827 48.7418 153.208 PRESSAVG: 722850 -60.3701 -33.9345 104.39 -33.9345 143.802 -3.82834 104.39 -3.82834 79.2115 GPRESSAVG: 722850 -59.9452 -15.6919 109.262 -50.2332 150.338 3.21377 100.201 -17.5202 73.6693 ENERGY: 722850 2868.0976 12434.6295 6530.9253 254.7969 -121385.4663 1791.4092 0.0000 0.0000 32274.1604 -65231.4473 314.2809 -65012.1972 -64994.7771 312.4293 131.0187 165.1254 458193.6315 54.2146 54.6875 PRESSURE: 722900 70.5072 -9.94276 -331.903 -9.94276 39.0978 -262.375 -331.903 -262.375 -136.602 GPRESSURE: 722900 46.3724 55.3274 -191.686 67.5819 31.0056 -269.96 -290.604 -142.785 -97.9765 PRESSAVG: 722900 -14.6978 23.2933 -30.2719 23.2933 -43.8276 -232.269 -30.2719 -232.269 23.6612 GPRESSAVG: 722900 -21.3964 22.757 -19.0805 26.7706 -44.8698 -237.112 -28.6957 -235.574 32.4789 ENERGY: 722900 2922.0123 12477.1570 6538.0134 268.7863 -120775.9014 1332.8715 0.0000 0.0000 31866.4843 -65370.5766 310.3111 -65149.0657 -65143.4706 311.5516 -8.9991 -6.8661 459300.9075 -11.6214 -11.2624 PRESSURE: 722950 -7.50038 -344.111 406.107 -344.111 -150.697 -66.5511 406.107 -66.5511 356.273 GPRESSURE: 722950 14.0067 -362.187 337.622 -403.028 -93.3925 -100.09 310.71 -11.1577 322.476 PRESSAVG: 722950 2.11793 -81.3575 23.3791 -81.3575 -41.7831 -38.2492 23.3791 -38.2492 105.353 GPRESSAVG: 722950 6.76146 -85.1054 24.9145 -81.0826 -40.479 -38.6913 23.1984 -32.5361 97.5059 ENERGY: 722950 2913.0233 12414.2830 6556.9074 262.7139 -121041.0717 1467.0036 0.0000 0.0000 31951.5107 -65475.6297 311.1390 -65253.8080 -65252.5273 309.8275 66.0255 81.0302 458887.8454 21.8961 21.2628 WRITING COORDINATES TO DCD FILE AT STEP 723000 WRITING COORDINATES TO RESTART FILE AT STEP 723000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 723000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 723000 288.669 -17.9236 -207.054 -17.9236 364.052 11.0305 -207.054 11.0305 223.876 GPRESSURE: 723000 332.5 -153.265 -107.129 -2.36359 338.187 -34.7201 -142.822 37.9201 293.866 PRESSAVG: 723000 51.7656 -52.9542 50.8141 -52.9542 -17.3969 52.3042 50.8141 52.3042 45.9886 GPRESSAVG: 723000 53.2872 -47.4376 45.7261 -54.8099 -23.5801 55.1911 45.5287 49.998 56.7833 TIMING: 723000 CPU: 6255.22, 0.0284815/step Wall: 6255.22, 0.0284815/step, 0.229435 hours remaining, 81726 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: 723000 2941.4485 12416.9793 6542.7221 263.5231 -121303.9821 1725.9169 0.0000 0.0000 32016.9838 -65396.4083 311.7766 -65171.9275 -65179.0813 311.3627 292.1987 321.5173 458284.7114 26.7858 28.8301 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 723000 PRESSURE: 723050 267.56 74.4992 -22.0355 74.4992 155.855 -41.8621 -22.0355 -41.8621 376.879 GPRESSURE: 723050 372.701 100.146 42.5772 161.699 106.847 -67.4263 63.4277 4.02226 340.357 PRESSAVG: 723050 -34.9506 -120.426 97.9495 -120.426 -109.371 -56.9739 97.9495 -56.9739 -18.2695 GPRESSAVG: 723050 -34.3326 -129.294 110.997 -117.084 -105.938 -58.6783 102.806 -55.7927 -26.6362 ENERGY: 723050 2861.6632 12505.2572 6524.2488 268.2987 -121186.0732 1488.8369 0.0000 0.0000 32089.8708 -65447.8975 312.4864 -65228.0499 -65218.7329 311.1310 266.7645 273.3014 458829.0684 -54.1971 -55.6357 PRESSURE: 723100 -144.648 -12.6534 155.121 -12.6534 48.7338 9.4009 155.121 9.4009 -328.752 GPRESSURE: 723100 -161.999 -202.903 66.986 66.9419 200.151 20.8348 160.186 -84.5741 -350.354 PRESSAVG: 723100 41.0066 -32.3742 -8.88668 -32.3742 21.2259 -29.2643 -8.88668 -29.2643 13.5536 GPRESSAVG: 723100 40.8049 -33.5034 -26.0688 -25.4894 23.3291 -32.8997 -4.21621 -34.4596 15.7971 ENERGY: 723100 2897.1495 12474.3875 6559.9592 264.4954 -120954.7580 1392.3413 0.0000 0.0000 31784.6035 -65581.8217 309.5137 -65355.5938 -65369.4749 309.8595 -141.5553 -104.0673 459403.3741 25.2620 26.6437 PRESSURE: 723150 -271.431 124.366 -5.42285 124.366 317.053 -39.0326 -5.42285 -39.0326 96.1971 GPRESSURE: 723150 -271.294 101.355 135.728 102.765 380.374 -8.81656 81.1827 -50.7302 127.581 PRESSAVG: 723150 -78.722 81.0964 34.1942 81.0964 32.4821 -75.9695 34.1942 -75.9695 -69.9881 GPRESSAVG: 723150 -73.6114 73.1705 52.7854 80.9767 38.5539 -73.5516 21.7011 -76.9995 -72.9563 ENERGY: 723150 2880.6776 12366.2419 6562.0112 256.8912 -120968.3248 1451.8837 0.0000 0.0000 31873.1284 -65577.4906 310.3758 -65355.3747 -65349.7472 309.7055 47.2730 78.8872 460709.1926 -38.7427 -36.0046 PRESSURE: 723200 93.3469 -115.314 114.963 -115.314 68.9726 -142.975 114.963 -142.975 458.523 GPRESSURE: 723200 192.292 -147.235 125.039 -11.4135 121.035 -71.6729 118.574 -94.9258 338.923 PRESSAVG: 723200 52.3945 -50.1421 133.191 -50.1421 -35.4407 -78.6424 133.191 -78.6424 -16.2417 GPRESSAVG: 723200 54.0004 -39.8585 117.937 -53.2629 -41.8666 -70.2958 135.979 -82.6379 -15.8966 ENERGY: 723200 2864.5328 12505.2255 6548.5085 264.9608 -121170.5010 1581.7293 0.0000 0.0000 31902.0069 -65503.5371 310.6570 -65281.0317 -65281.8912 310.4363 206.9474 217.4166 459437.0418 0.2374 -1.2542 PRESSURE: 723250 218.99 244.904 249.405 244.904 161.579 7.24498 249.405 7.24498 154.223 GPRESSURE: 723250 214.442 176.123 363.463 347.846 157.87 -92.5686 244.219 60.3429 286.041 PRESSAVG: 723250 -86.6652 47.9897 -22.1164 47.9897 -8.1372 12.0895 -22.1164 12.0895 54.8372 GPRESSAVG: 723250 -93.0747 50.242 -17.4653 36.0269 -1.02662 11.2397 -14.7695 26.3829 56.4406 ENERGY: 723250 2858.6019 12551.5126 6543.3930 263.7781 -120975.6442 1520.1512 0.0000 0.0000 31768.5942 -65469.6132 309.3578 -65244.7026 -65250.6841 309.6901 178.2639 219.4510 459289.4438 -13.3218 -12.5536 PRESSURE: 723300 -76.7429 28.6423 -205.035 28.6423 -705.5 207.368 -205.035 207.368 152.367 GPRESSURE: 723300 -239.804 91.0593 -321.109 28.4203 -508.663 161.446 -263.611 170.053 186.453 PRESSAVG: 723300 -13.1792 -23.3685 -33.2958 -23.3685 58.3657 -0.484162 -33.2958 -0.484162 -16.0253 GPRESSAVG: 723300 -11.2776 -16.7629 -27.1717 -7.63781 54.3909 6.41183 -39.8651 -12.3154 -14.2313 ENERGY: 723300 2920.8186 12476.2428 6569.4451 271.1583 -120803.3550 1332.4555 0.0000 0.0000 31673.4947 -65559.7401 308.4318 -65333.1321 -65343.6591 309.3134 -209.9587 -187.3379 460051.1747 9.7204 9.6273 PRESSURE: 723350 -3.95144 53.7022 -282.25 53.7022 -203.268 -60.2899 -282.25 -60.2899 -199.738 GPRESSURE: 723350 -23.015 127.404 -328.939 -64.498 -68.3548 -4.78554 -298.479 207.561 -244.152 PRESSAVG: 723350 154.923 25.2474 42.3443 25.2474 44.2405 -24.9419 42.3443 -24.9419 -24.8178 GPRESSAVG: 723350 155.024 27.1523 44.4781 17.6365 44.9751 -27.5387 37.4195 -6.90378 -27.0969 ENERGY: 723350 2940.9684 12365.4813 6520.6047 267.9169 -120795.0902 1399.9666 0.0000 0.0000 31641.8794 -65658.2727 308.1239 -65438.4888 -65421.1597 309.2500 -135.6526 -111.8407 459535.5762 58.1152 57.6341 PRESSURE: 723400 -284.956 137.684 6.54289 137.684 -222.205 395.233 6.54289 395.233 -440.505 GPRESSURE: 723400 -212.976 53.9465 -56.3357 144.283 -259.311 528.252 8.58767 284.863 -374.617 PRESSAVG: 723400 -3.54862 -35.6126 46.3956 -35.6126 -84.8305 19.2241 46.3956 19.2241 -37.0149 GPRESSAVG: 723400 10.3012 -37.6467 45.7872 -26.8011 -91.4663 12.7993 54.8352 26.469 -36.0864 ENERGY: 723400 2947.3692 12394.1793 6534.6093 268.7124 -120896.8009 1328.6562 0.0000 0.0000 31773.1413 -65650.1333 309.4021 -65427.0583 -65427.8950 309.2944 -315.8889 -282.3012 460088.5362 -41.7980 -39.0838 PRESSURE: 723450 388.97 72.6502 -91.0927 72.6502 614.055 -173.791 -91.0927 -173.791 -16.3171 GPRESSURE: 723450 309.499 70.8809 -139.708 145.242 622.592 -168.907 -56.9225 -18.8197 90.4566 PRESSAVG: 723450 6.02507 22.753 42.5793 22.753 -91.7641 82.8161 42.5793 82.8161 -38.8194 GPRESSAVG: 723450 5.67247 18.3666 50.4071 19.7346 -87.9415 83.9981 33.6553 76.9172 -39.5877 ENERGY: 723450 2843.6243 12515.3516 6504.1580 267.2832 -120988.8598 1310.6988 0.0000 0.0000 31825.4677 -65722.2763 309.9116 -65502.4008 -65491.3087 309.9549 328.9025 340.8492 458279.9347 -41.5195 -40.6189 PRESSURE: 723500 -7.11654 185.97 181.893 185.97 -93.9214 -299.212 181.893 -299.212 -116.504 GPRESSURE: 723500 116.335 298.198 105.723 280.144 -150.416 -338.011 314.395 -124.567 -100.775 PRESSAVG: 723500 12.3887 74.5094 108.113 74.5094 -44.8882 -97.9299 108.113 -97.9299 -46.5158 GPRESSAVG: 723500 9.45154 77.5776 108.806 72.0545 -37.5319 -100.274 120.567 -92.3493 -45.3714 TIMING: 723500 CPU: 6269.44, 0.0284344/step Wall: 6269.44, 0.0284344/step, 0.225105 hours remaining, 81690 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: 723500 2840.4602 12421.0194 6534.7439 258.2293 -120828.9814 1290.1285 0.0000 0.0000 31769.5657 -65714.8344 309.3673 -65491.4495 -65498.2432 309.4440 -72.5141 -44.9523 459369.6650 -26.3385 -24.4839 PRESSURE: 723550 -46.0129 -46.2733 -6.67706 -46.2733 -3.8387 49.5179 -6.67706 49.5179 -61.9234 GPRESSURE: 723550 14.4334 -53.4812 -75.404 -80.3033 -7.4885 -0.585593 0.666407 120.095 -49.6513 PRESSAVG: 723550 62.9642 8.11372 -94.1903 8.11372 -32.5217 50.5423 -94.1903 50.5423 110.219 GPRESSAVG: 723550 66.4653 20.1033 -109.556 7.90512 -37.899 50.2792 -102.968 43.1653 106.672 ENERGY: 723550 2899.5334 12437.0200 6533.5739 268.7628 -120957.5114 1486.9600 0.0000 0.0000 31701.5077 -65630.1536 308.7045 -65406.7633 -65415.7643 309.2570 -37.2583 -14.2355 460160.3638 46.8873 45.0793 PRESSURE: 723600 -94.8532 170.665 145.149 170.665 -474.182 41.8431 145.149 41.8431 -439.457 GPRESSURE: 723600 -162.406 159.04 136.755 67.5827 -398.371 73.5443 193.117 -19.8709 -360.087 PRESSAVG: 723600 4.44486 -55.3259 -96.9642 -55.3259 -13.2377 -19.4855 -96.9642 -19.4855 -167.254 GPRESSAVG: 723600 -3.16511 -63.3544 -81.0215 -62.5713 -14.2473 -21.4707 -106.001 -31.2902 -162.062 ENERGY: 723600 2929.6694 12396.7929 6559.5718 257.9154 -120863.6713 1271.6724 0.0000 0.0000 31789.6810 -65658.3684 309.5632 -65439.8256 -65428.5960 309.8095 -336.1641 -306.9545 460094.1997 -58.6821 -59.8249 PRESSURE: 723650 -172.551 -190.376 -28.5473 -190.376 -236.751 129.132 -28.5473 129.132 -205.004 GPRESSURE: 723650 -66.6681 -76.832 -30.1978 -137.183 -236.93 110.944 64.7725 305.452 -208.273 PRESSAVG: 723650 79.7271 -141.254 35.6036 -141.254 -53.7592 117.722 35.6036 117.722 -11.9472 GPRESSAVG: 723650 85.526 -129.157 37.1393 -138.513 -45.9337 119.139 40.0989 130.455 -16.7649 ENERGY: 723650 2906.3793 12533.1155 6596.1363 263.7381 -120920.6148 1310.1427 0.0000 0.0000 31563.0968 -65748.0061 307.3567 -65530.2731 -65517.1849 308.7816 -204.7687 -170.6236 460226.5176 4.6736 7.6092 PRESSURE: 723700 214.004 -302.428 181.556 -302.428 -267.903 469.028 181.556 469.028 -385.011 GPRESSURE: 723700 291.057 -335.234 208.336 -273.932 -274.546 338.384 168.93 365.104 -399.966 PRESSAVG: 723700 60.6391 -28.5452 33.0716 -28.5452 -10.9867 237.846 33.0716 237.846 -70.0126 GPRESSAVG: 723700 56.3137 -32.4506 23.6882 -23.8115 -9.79237 236.014 38.9862 239.594 -57.9509 ENERGY: 723700 2835.6459 12264.2238 6506.1745 263.7285 -120814.8101 1311.4110 0.0000 0.0000 31836.7695 -65796.8568 310.0217 -65580.2740 -65566.3956 308.4800 -146.3032 -127.8184 460123.1241 -6.7867 -3.8098 PRESSURE: 723750 -545.803 287.067 210.215 287.067 -136.658 105.907 210.215 105.907 154.99 GPRESSURE: 723750 -430.23 294.382 220.676 208.01 -78.1204 -113.886 31.9343 330.249 72.6356 PRESSAVG: 723750 -80.2595 -17.6637 128.494 -17.6637 -14.6527 62.7049 128.494 62.7049 73.4837 GPRESSAVG: 723750 -72.907 -30.0288 136.768 -13.4422 -15.8572 60.1162 119.496 51.288 67.7615 ENERGY: 723750 2895.4896 12482.8421 6569.0679 245.5450 -120815.0453 1344.6845 0.0000 0.0000 31443.7984 -65833.6177 306.1950 -65609.8993 -65624.1966 308.5739 -175.8238 -145.2384 460319.0292 -7.1428 -7.0009 PRESSURE: 723800 235.604 -14.5874 298.003 -14.5874 -288.818 95.4728 298.003 95.4728 193.922 GPRESSURE: 723800 140.82 22.9702 447.114 -34.7306 -89.6938 74.8592 204.796 13.7171 137.314 PRESSAVG: 723800 14.8986 29.6479 18.5097 29.6479 40.0886 81.5561 18.5097 81.5561 -33.5498 GPRESSAVG: 723800 8.29488 31.1051 17.783 25.3161 48.38 78.6602 23.2286 86.0702 -29.2524 ENERGY: 723800 2862.2172 12382.0782 6497.7515 270.7253 -121118.5982 1546.8203 0.0000 0.0000 31715.5997 -65843.4060 308.8418 -65619.1820 -65636.3451 309.1052 46.9027 62.8135 459914.0897 7.1458 9.1408 PRESSURE: 723850 -264.394 71.1462 32.1082 71.1462 10.8453 91.4366 32.1082 91.4366 99.0845 GPRESSURE: 723850 -150.551 82.8732 90.2372 30.1852 -31.0716 45.8669 20.4421 88.0564 73.1774 PRESSAVG: 723850 -71.9023 86.7425 49.0676 86.7425 110.104 -13.8983 49.0676 -13.8983 65.0762 GPRESSAVG: 723850 -66.2928 93.2108 46.7189 85.372 105.275 -12.5068 48.8693 -22.5722 56.6433 ENERGY: 723850 2876.4799 12365.5637 6561.7091 260.3046 -121258.0997 1498.6340 0.0000 0.0000 31913.7611 -65781.6474 310.7714 -65567.5367 -65545.5647 309.5559 -51.4881 -36.1485 459750.6055 34.4259 31.8753 PRESSURE: 723900 44.8324 205.265 43.4877 205.265 -218.412 -130.831 43.4877 -130.831 -82.6474 GPRESSURE: 723900 84.4874 230.322 -88.5355 218.529 -257.606 -94.5907 4.59397 -58.2285 1.78813 PRESSAVG: 723900 65.8057 120.409 -5.50138 120.409 -1.31197 28.2544 -5.50138 28.2544 64.6205 GPRESSAVG: 723900 69.279 118.766 -16.2834 117.545 -10.6749 18.626 -8.64819 34.5961 75.8669 ENERGY: 723900 2918.9026 12313.1706 6554.7008 255.8406 -121099.9302 1514.2626 0.0000 0.0000 31701.3017 -65841.7513 308.7025 -65624.2246 -65612.6469 308.3984 -85.4089 -57.1101 459991.0750 43.0381 44.8237 PRESSURE: 723950 70.1894 -142.371 65.1812 -142.371 -324.228 118.106 65.1812 118.106 256.145 GPRESSURE: 723950 -50.0998 -323.521 159.273 -58.0336 -87.7996 249.124 234.939 44.7178 207.409 PRESSAVG: 723950 34.4858 -132.208 74.7629 -132.208 -51.5389 77.0781 74.7629 77.0781 -9.09598 GPRESSAVG: 723950 26.9559 -144.716 89.7026 -129.955 -38.5496 85.2791 81.0282 79.2009 -14.111 ENERGY: 723950 2849.8084 12348.5981 6547.3639 266.4887 -120860.1149 1285.8590 0.0000 0.0000 31772.5914 -65789.4054 309.3967 -65570.6644 -65562.1912 308.9237 0.7019 23.1699 460219.8729 -8.7164 -8.5682 WRITING COORDINATES TO DCD FILE AT STEP 724000 WRITING COORDINATES TO RESTART FILE AT STEP 724000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 724000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 724000 187.042 -276.405 -21.0519 -276.405 -47.7752 -21.2855 -21.0519 -21.2855 -51.5278 GPRESSURE: 724000 120.166 -90.738 -199.154 -203.3 -15.887 48.6751 85.3443 58.4977 34.6251 PRESSAVG: 724000 -32.5433 18.5538 -92.8102 18.5538 -47.7239 -9.59939 -92.8102 -9.59939 -18.2683 GPRESSAVG: 724000 -29.7652 26.2734 -110.441 11.8319 -49.2498 -10.9508 -80.7027 -12.8684 -21.6546 TIMING: 724000 CPU: 6283.69, 0.0284924/step Wall: 6283.69, 0.0284924/step, 0.221607 hours remaining, 81792 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: 724000 2832.0914 12451.7655 6470.7624 249.1325 -120728.2348 1230.9556 0.0000 0.0000 31759.7618 -65733.7657 309.2718 -65516.3373 -65506.4182 308.4106 29.2465 46.3014 459479.1063 -32.8452 -33.5565 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 724000 PRESSURE: 724050 -514.394 129.029 -141.304 129.029 -203.249 -43.1467 -141.304 -43.1467 -324.029 GPRESSURE: 724050 -479.523 2.47177 -154.69 -28.8353 -230.391 -105.264 -177.274 166.637 -269.896 PRESSAVG: 724050 20.2144 10.4279 7.27962 10.4279 13.9278 -19.9596 7.27962 -19.9596 80.9949 GPRESSAVG: 724050 13.8074 11.7063 22.0704 9.76568 8.46284 -20.5545 -6.04034 -13.2505 89.7151 ENERGY: 724050 2847.8794 12505.9433 6555.7127 277.0993 -121080.4626 1438.7415 0.0000 0.0000 31662.9909 -65792.0955 308.3295 -65570.6648 -65572.9930 309.3508 -347.2238 -326.6034 459605.0809 38.3790 37.3284 PRESSURE: 724100 327.489 451.551 -43.2573 451.551 -156.565 289.247 -43.2573 289.247 161.81 GPRESSURE: 724100 205.87 460.309 8.71988 391.925 82.5711 322.73 107.047 257.839 140.659 PRESSAVG: 724100 38.1817 147.314 -65.7705 147.314 -2.01234 13.2141 -65.7705 13.2141 -9.90358 GPRESSAVG: 724100 38.9395 144.423 -72.0806 137.088 -0.17927 14.3353 -58.5688 7.45164 -13.0118 ENERGY: 724100 2864.9158 12421.9189 6489.0951 280.7083 -120761.0965 1292.0638 0.0000 0.0000 31670.4959 -65741.8986 308.4025 -65518.0264 -65528.3288 308.6978 110.9113 143.0334 459991.4610 8.7553 8.5828 PRESSURE: 724150 -740.876 44.1261 -57.0155 44.1261 -69.9322 27.0875 -57.0155 27.0875 385.094 GPRESSURE: 724150 -623.235 83.7166 -143.294 127.802 -105.755 59.1385 -41.0397 -49.53 363.59 PRESSAVG: 724150 -5.37072 10.0205 -21.1041 10.0205 45.871 89.0782 -21.1041 89.0782 16.2231 GPRESSAVG: 724150 -3.22411 21.0562 -26.8623 9.05325 46.8827 89.1308 -26.0365 90.2227 14.4985 ENERGY: 724150 2897.1366 12410.9077 6504.7965 255.5310 -121003.1224 1576.9242 0.0000 0.0000 31670.9454 -65686.8810 308.4069 -65465.5292 -65463.1132 309.2502 -141.9047 -121.7998 459728.0419 18.9078 19.3857 PRESSURE: 724200 -290.357 101.947 -256.092 101.947 84.5036 -86.1399 -256.092 -86.1399 129.706 GPRESSURE: 724200 -92.8565 157.548 -234.564 -67.2257 0.237487 -19.1792 -167.692 -45.7899 118.234 PRESSAVG: 724200 -110.719 16.2569 -60.9245 16.2569 -20.6672 -29.7618 -60.9245 -29.7618 7.40807 GPRESSAVG: 724200 -101.465 13.4418 -56.5204 23.0842 -33.19 -42.061 -57.4754 -27.4768 8.02735 ENERGY: 724200 2847.1172 12495.7497 6493.0466 259.9382 -121060.1829 1390.4834 0.0000 0.0000 31816.5808 -65757.2670 309.8251 -65536.3442 -65533.1063 308.6393 -25.3827 8.5383 461194.8299 -41.3260 -42.2092 PRESSURE: 724250 552.037 -268.448 -18.4908 -268.448 -52.3218 115.711 -18.4908 115.711 -42.4463 GPRESSURE: 724250 511.333 -268.298 165.544 -327.803 45.2103 212.098 -27.7487 181.9 46.0037 PRESSAVG: 724250 -53.1282 72.3833 -116.833 72.3833 70.987 40.1485 -116.833 40.1485 106.368 GPRESSAVG: 724250 -59.4654 69.2364 -111.909 66.3691 70.0781 55.9572 -103.811 44.6426 105.973 ENERGY: 724250 2825.5317 12457.5612 6467.0357 226.3764 -121303.8721 1697.8608 0.0000 0.0000 31855.3476 -65774.1588 310.2026 -65554.4725 -65548.5613 308.6412 152.4230 200.8489 460647.0597 41.4088 38.8619 PRESSURE: 724300 -488.435 -274.244 11.1902 -274.244 -260.26 -60.9423 11.1902 -60.9423 -332.676 GPRESSURE: 724300 -442.561 -272.079 -21.4922 -247.528 -250.264 -44.4298 -86.3088 -127.16 -264.348 PRESSAVG: 724300 -1.01276 -88.0989 -13.2804 -88.0989 -72.1684 32.6588 -13.2804 32.6588 45.0845 GPRESSAVG: 724300 -1.7532 -87.0308 -14.493 -82.9012 -72.5299 37.1256 -29.1379 37.5555 49.945 ENERGY: 724300 2902.5221 12465.8057 6535.7755 266.3616 -121157.8282 1497.3433 0.0000 0.0000 31742.6040 -65747.4160 309.1047 -65526.6439 -65524.7861 309.4430 -360.4571 -319.0578 460955.3692 -9.3655 -8.1127 PRESSURE: 724350 266.488 -524.536 375.251 -524.536 339.996 67.4036 375.251 67.4036 42.9895 GPRESSURE: 724350 301.145 -473.064 255.73 -501.092 305.073 235.375 228.255 24.0567 108.394 PRESSAVG: 724350 74.6155 -107.385 65.707 -107.385 -115.838 24.6507 65.707 24.6507 82.7095 GPRESSAVG: 724350 76.481 -113.765 69.6459 -104.348 -111.879 17.3473 57.087 15.4129 81.9739 ENERGY: 724350 2839.7475 12388.2869 6540.4110 252.1377 -120997.5486 1440.8768 0.0000 0.0000 31720.3038 -65815.7850 308.8876 -65595.3862 -65590.8871 309.4577 216.4910 238.2041 460456.0813 13.8290 15.5253 PRESSURE: 724400 -444.524 -43.9664 -29.866 -43.9664 -642.799 63.7349 -29.866 63.7349 -189.759 GPRESSURE: 724400 -389.456 -52.5646 -124.845 -138.232 -629.674 1.36337 -95.7994 88.214 -232.981 PRESSAVG: 724400 -84.5797 -66.4314 -13.8674 -66.4314 -16.4353 -37.0095 -13.8674 -37.0095 -38.8519 GPRESSAVG: 724400 -80.2523 -68.2063 -17.0539 -66.5369 -25.4734 -35.8742 7.00495 -22.6248 -38.0394 ENERGY: 724400 2867.6333 12542.5145 6549.8777 256.4720 -121047.6474 1377.7604 0.0000 0.0000 31765.2169 -65688.1727 309.3249 -65466.4083 -65465.1318 309.3358 -425.6937 -417.3706 459870.3050 -46.6223 -47.9217 PRESSURE: 724450 444.818 -54.5738 186.117 -54.5738 -5.35846 -236.23 186.117 -236.23 94.2348 GPRESSURE: 724450 367.452 -105.768 106.629 -15.2438 108.576 -203.033 131.984 -352.541 170.739 PRESSAVG: 724450 41.1883 -73.101 -48.6763 -73.101 36.5933 -65.2302 -48.6763 -65.2302 38.8502 GPRESSAVG: 724450 38.3971 -57.9408 -49.3765 -75.5567 39.4067 -57.7184 -47.9394 -81.3057 34.2167 ENERGY: 724450 2927.5863 12292.2359 6524.7173 254.8744 -120886.7699 1400.7236 0.0000 0.0000 31966.0325 -65520.5998 311.2804 -65297.5775 -65302.1923 309.5340 177.8982 215.5892 459562.2033 38.8773 37.3402 PRESSURE: 724500 11.5678 197.297 -34.7196 197.297 112.555 -165.76 -34.7196 -165.76 -173.567 GPRESSURE: 724500 117.811 147.483 -66.5061 44.4393 112.653 -120.06 -109.697 -177.496 -192.496 PRESSAVG: 724500 -129.67 -5.32852 59.7703 -5.32852 -29.7272 -54.3953 59.7703 -54.3953 27.8196 GPRESSAVG: 724500 -129.815 -3.3875 59.0159 -6.19768 -27.4114 -64.3836 64.8994 -45.8026 28.4535 TIMING: 724500 CPU: 6297.99, 0.0286056/step Wall: 6297.99, 0.0286056/step, 0.218515 hours remaining, 81686 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: 724500 2882.2137 12395.2305 6559.7491 247.5649 -121029.6766 1459.9740 0.0000 0.0000 31888.4182 -65596.5263 310.5246 -65370.6698 -65383.6124 310.4119 -16.4815 12.6563 459780.7599 -43.8593 -42.9244 PRESSURE: 724550 282.663 262.913 242.081 262.913 1.03725 -93.3172 242.081 -93.3172 339.908 GPRESSURE: 724550 235.875 120.159 218.716 298.794 14.6834 -89.3385 164.489 -48.3069 395.359 PRESSAVG: 724550 18.5039 71.0959 -97.9944 71.0959 -52.4526 -51.4329 -97.9944 -51.4329 23.4842 GPRESSAVG: 724550 12.4392 56.0107 -94.7875 76.0667 -51.9097 -38.5835 -105.502 -58.6658 27.1601 ENERGY: 724550 2823.0938 12453.4395 6549.3644 258.0967 -121156.5671 1508.7390 0.0000 0.0000 31786.9714 -65776.8622 309.5368 -65551.6033 -65560.6290 309.3352 207.8694 215.3060 459149.0407 -3.4882 -4.1034 PRESSURE: 724600 -522.351 -277.634 -231.818 -277.634 201.398 -20.6297 -231.818 -20.6297 -636.394 GPRESSURE: 724600 -446.962 -308.271 -213.096 -171.601 154.92 27.0575 -210.547 4.12615 -580.947 PRESSAVG: 724600 -63.9086 12.5779 29.4188 12.5779 -37.4969 -69.3028 29.4188 -69.3028 -12.7057 GPRESSAVG: 724600 -64.2608 16.3404 29.2857 15.9151 -42.7914 -77.6145 32.1821 -56.3087 -11.8492 ENERGY: 724600 2877.0127 12398.1225 6542.7644 259.0314 -121080.5398 1367.5389 0.0000 0.0000 31839.2192 -65796.8507 310.0456 -65581.5143 -65557.3989 309.2964 -319.1157 -290.9964 460219.5642 -38.0371 -39.6338 PRESSURE: 724650 -53.5914 13.2352 28.9324 13.2352 -102.65 -128.274 28.9324 -128.274 -21.761 GPRESSURE: 724650 -51.5279 -39.9331 -48.9214 -97.437 -74.0121 -22.3998 -21.6545 -161.208 32.8162 PRESSAVG: 724650 43.7031 -43.9148 -78.4613 -43.9148 3.52068 -119.447 -78.4613 -119.447 -35.8583 GPRESSAVG: 724650 38.1639 -52.5818 -83.296 -49.4553 7.19245 -118.562 -82.8338 -115.936 -35.0553 ENERGY: 724650 2892.6689 12405.3943 6537.4845 276.2503 -120955.7642 1524.8723 0.0000 0.0000 31571.4957 -65747.5982 307.4385 -65525.1559 -65530.3868 308.7614 -59.3341 -30.9079 459151.6205 3.7885 3.4337 PRESSURE: 724700 152.03 55.3595 -211.711 55.3595 47.7343 82.6398 -211.711 82.6398 133.369 GPRESSURE: 724700 194.498 85.7147 -132.443 83.1387 57.9923 -21.6833 -166.555 178.558 97.3024 PRESSAVG: 724700 -98.1078 -23.4295 -48.9141 -23.4295 59.0951 -94.3615 -48.9141 -94.3615 79.9817 GPRESSAVG: 724700 -92.029 -19.253 -39.1253 -22.7117 60.3226 -90.3293 -57.0369 -101.828 73.2375 ENERGY: 724700 2854.0344 12487.2058 6455.5646 253.2187 -120810.8919 1344.6135 0.0000 0.0000 31594.2961 -65821.9588 307.6605 -65597.6526 -65610.8623 309.0817 111.0445 116.5975 460315.7575 13.6563 13.8437 PRESSURE: 724750 -107.786 144.446 208.911 144.446 -2.31923 14.7875 208.911 14.7875 -480.221 GPRESSURE: 724750 -104.313 54.1262 143.338 172.379 12.8651 39.2434 212.7 138.903 -488.898 PRESSAVG: 724750 -2.72933 0.268233 10.3162 0.268233 13.3426 -3.55667 10.3162 -3.55667 -9.78813 GPRESSAVG: 724750 -12.2702 -7.00916 1.0743 14.3808 3.83253 -2.37637 11.4015 -6.73964 -2.81596 ENERGY: 724750 2869.0366 12415.0983 6531.3329 267.9543 -120958.1706 1260.3621 0.0000 0.0000 31917.1096 -65697.2769 310.8040 -65477.1694 -65475.8605 308.5870 -196.7753 -193.4485 459634.7575 0.2750 -3.7512 PRESSURE: 724800 -69.4302 34.3836 -188.593 34.3836 302.352 -104.107 -188.593 -104.107 -172.462 GPRESSURE: 724800 -70.5384 -40.0451 -112.511 2.11253 410.766 -162.525 -182.983 -82.0052 -160.437 PRESSAVG: 724800 24.0051 58.1349 -65.9888 58.1349 -17.3291 69.8527 -65.9888 69.8527 50.2068 GPRESSAVG: 724800 25.3273 76.6165 -68.8344 42.5161 -10.823 65.4161 -71.2574 72.9329 36.9447 ENERGY: 724800 2902.5525 12394.0239 6536.3194 258.5985 -120915.8659 1395.0693 0.0000 0.0000 31855.2018 -65574.1006 310.2012 -65353.0155 -65356.1289 310.4078 20.1535 59.9303 458910.7738 18.9609 17.1497 PRESSURE: 724850 -113.434 -95.0666 2.75009 -95.0666 -209.016 -5.53049 2.75009 -5.53049 -139.804 GPRESSURE: 724850 -193.943 -178.22 -44.6145 -159.896 -187.556 -28.8704 69.8823 82.9207 -13.1003 PRESSAVG: 724850 -8.80042 48.9938 -125.474 48.9938 68.5557 53.8636 -125.474 53.8636 59.3893 GPRESSAVG: 724850 -17.1639 40.801 -129.321 57.8109 66.2464 54.9585 -104.775 56.1203 72.5125 ENERGY: 724850 2904.0167 12371.3381 6507.2330 257.3731 -120742.5723 1194.1822 0.0000 0.0000 32001.6263 -65506.8029 311.6270 -65286.5621 -65284.3693 310.6823 -154.0845 -131.5333 459031.1391 39.7149 40.5317 PRESSURE: 724900 -22.1585 47.9269 -277.872 47.9269 149.471 -44.0234 -277.872 -44.0234 672.382 GPRESSURE: 724900 85.6449 91.7454 -314.173 148.395 194.227 -120.332 -348.399 59.3225 556.891 PRESSAVG: 724900 -44.0474 -58.3955 -41.085 -58.3955 -8.95889 26.0824 -41.085 26.0824 125.85 GPRESSAVG: 724900 -39.4334 -51.0208 -37.7253 -73.9584 -11.8047 13.337 -45.8035 37.8231 118.016 ENERGY: 724900 2855.1198 12471.0172 6517.6497 290.3863 -120857.4558 1339.5736 0.0000 0.0000 31911.7800 -65471.9292 310.7521 -65252.3235 -65246.7017 311.0655 266.5650 278.9210 459511.7064 24.2811 22.2592 PRESSURE: 724950 -221.308 -20.9412 -128.922 -20.9412 -571.445 67.44 -128.922 67.44 -275.021 GPRESSURE: 724950 -270.703 -14.9804 -207.415 -39.1027 -417.972 -122.556 -92.4696 30.3215 -273.567 PRESSAVG: 724950 37.3674 -194.495 71.0151 -194.495 -68.3213 98.5374 71.0151 98.5374 -59.4387 GPRESSAVG: 724950 35.9773 -201.677 63.9638 -188.492 -57.3962 107.278 73.4082 90.4196 -61.5422 ENERGY: 724950 2920.9745 12452.9643 6550.4771 260.9251 -120818.0488 1237.7969 0.0000 0.0000 31966.6596 -65428.2514 311.2865 -65206.2748 -65210.0719 311.1359 -355.9245 -320.7476 460399.4167 -30.1309 -27.6537 WRITING COORDINATES TO DCD FILE AT STEP 725000 WRITING COORDINATES TO RESTART FILE AT STEP 725000 FINISHED WRITING RESTART COORDINATES PRESSURE: 725000 -46.8066 -259.163 80.6686 -259.163 -88.0895 -430.286 80.6686 -430.286 -184.505 GPRESSURE: 725000 -39.154 -414.804 72.3021 -144.496 -116.654 -381.339 -109.612 -249.266 -161.464 PRESSAVG: 725000 -2.36723 -104.093 -13.274 -104.093 48.9331 -76.4347 -13.274 -76.4347 -67.4212 GPRESSAVG: 725000 -3.83287 -103.454 -5.64914 -102.334 49.6323 -77.48 -25.5217 -77.7234 -60.2972 TIMING: 725000 CPU: 6312.29, 0.0285952/step Wall: 6312.29, 0.0285952/step, 0.214464 hours remaining, 81750 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: 725000 2836.6960 12580.3391 6558.0717 255.6003 -121107.7496 1485.5650 0.0000 0.0000 31914.2910 -65477.1865 310.7766 -65251.4024 -65270.3526 311.2348 -106.4670 -105.7575 459476.7972 -6.9518 -4.8326 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 725000 WRITING VELOCITIES TO RESTART FILE AT STEP 725000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 725050 112.569 -139.485 388.932 -139.485 307.993 -109.713 388.932 -109.713 -334.84 GPRESSURE: 725050 317.975 25.5529 422.591 -195.112 103.842 38.0053 460.395 121.467 -319.654 PRESSAVG: 725050 -158.583 -135.533 54.5059 -135.533 -18.0874 3.53612 54.5059 3.53612 -112.37 GPRESSAVG: 725050 -147.602 -124.796 52.5995 -142.603 -25.4045 11.6236 57.8622 14.2094 -107.977 ENERGY: 725050 2844.0599 12401.3583 6547.4004 245.3254 -120911.2382 1454.5820 0.0000 0.0000 32004.8892 -65413.6229 311.6588 -65193.9624 -65189.2317 310.1787 28.5739 34.0542 459158.2783 -96.3467 -93.6613 PRESSURE: 725100 46.2671 41.2069 85.3003 41.2069 -360.864 383.466 85.3003 383.466 -204.949 GPRESSURE: 725100 -49.6074 164.163 157.762 50.3085 -312.022 307.425 -19.4802 260.037 -150.493 PRESSAVG: 725100 103.195 -7.067 43.037 -7.067 -34.2647 48.2364 43.037 48.2364 56.6078 GPRESSAVG: 725100 99.3839 -9.23251 41.0752 -6.26841 -28.4019 55.2575 45.7526 47.6081 59.1566 ENERGY: 725100 2961.6690 12514.4603 6544.2911 269.2300 -120769.8685 1203.7938 0.0000 0.0000 31799.7300 -65476.6943 309.6610 -65253.4911 -65263.2829 310.7325 -173.1819 -170.7076 459593.4283 41.8460 43.3796 PRESSURE: 725150 153.14 91.3587 -40.6178 91.3587 17.078 -154.492 -40.6178 -154.492 -664.391 GPRESSURE: 725150 212.83 87.5254 34.5457 96.7767 -87.9885 -123.342 -29.5108 -172.903 -585.169 PRESSAVG: 725150 -34.1278 119.492 -84.8561 119.492 68.5386 2.54396 -84.8561 2.54396 23.8197 GPRESSAVG: 725150 -40.9205 109.109 -83.2464 132.119 72.1932 -3.60677 -85.8657 -5.22511 30.4788 ENERGY: 725150 2879.3357 12397.0149 6549.7916 253.9055 -120713.0087 1362.6594 0.0000 0.0000 31638.3684 -65631.9332 308.0897 -65411.2165 -65414.6474 309.6417 -164.7245 -153.4423 460415.1962 19.4102 20.5838 PRESSURE: 725200 94.0944 -19.3967 35.564 -19.3967 321.341 98.8279 35.564 98.8279 -273.563 GPRESSURE: 725200 143.769 -52.8398 111.379 -52.5189 326.74 118.371 64.1135 99.3108 -247.882 PRESSAVG: 725200 59.4784 -14.9553 10.9369 -14.9553 -29.0733 67.632 10.9369 67.632 61.7965 GPRESSAVG: 725200 64.4903 -3.48877 1.79807 -35.4404 -25.777 62.9871 13.2326 71.3075 51.4538 ENERGY: 725200 2923.1069 12439.0167 6460.0761 265.4180 -120633.2321 1296.4782 0.0000 0.0000 31668.0006 -65581.1356 308.3782 -65359.9017 -65364.9070 308.8379 47.2908 74.2089 460998.1446 30.7339 30.0557 PRESSURE: 725250 229.565 144.581 -240.322 144.581 -237.653 -29.5849 -240.322 -29.5849 246.475 GPRESSURE: 725250 297.723 243.527 -57.2961 210.452 -198.782 -241.566 -267.808 -25.4354 195.615 PRESSAVG: 725250 -46.2083 98.4217 -40.6147 98.4217 -106.835 -8.11521 -40.6147 -8.11521 -57.7705 GPRESSAVG: 725250 -55.1337 88.4752 -24.7031 110.501 -104.083 -8.83431 -38.1451 -6.77073 -55.2482 ENERGY: 725250 2920.0287 12419.8181 6536.3205 257.5380 -120774.8866 1391.9979 0.0000 0.0000 31701.0980 -65548.0853 308.7005 -65329.6790 -65322.8538 309.2370 79.4620 98.1853 460570.5235 -70.2712 -71.4885 PRESSURE: 725300 -162.294 -245.164 67.56 -245.164 -381.313 -76.395 67.56 -76.395 -465.814 GPRESSURE: 725300 -46.1428 -410.412 -21.6162 -337.386 -405.791 -88.6377 95.0757 -93.962 -546.982 PRESSAVG: 725300 -52.0806 5.54751 7.03012 5.54751 -35.5081 -80.7713 7.03012 -80.7713 86.2471 GPRESSAVG: 725300 -47.5199 5.33915 0.4774 13.3243 -39.9667 -69.7626 11.9625 -93.112 85.1553 ENERGY: 725300 2860.8193 12375.1058 6516.9367 253.0559 -120789.6903 1395.1656 0.0000 0.0000 31858.6245 -65529.9825 310.2345 -65311.1863 -65304.6604 310.5689 -336.4735 -332.9720 460960.1627 -0.4472 -0.7771 PRESSURE: 725350 286.1 185.838 -162.326 185.838 204.503 -290.263 -162.326 -290.263 -143.91 GPRESSURE: 725350 275.511 61.9228 -233.675 94.3665 274.615 -231.304 -136.573 -262.612 -165.394 PRESSAVG: 725350 -8.1769 82.3882 -117.327 82.3882 3.09098 -31.3189 -117.327 -31.3189 -110.393 GPRESSAVG: 725350 -6.68767 75.4608 -119.37 85.8448 1.98622 -39.9715 -128.466 -23.4315 -108.945 ENERGY: 725350 2911.3443 12390.7680 6522.2364 274.0715 -121116.6276 1605.5700 0.0000 0.0000 31981.8145 -65430.8229 311.4341 -65210.2073 -65210.5019 311.1162 115.5644 128.2442 460527.6568 -38.4930 -37.8821 PRESSURE: 725400 -181.301 -170.223 -145.19 -170.223 -38.0508 -275.623 -145.19 -275.623 371.724 GPRESSURE: 725400 -230.767 -87.9348 -116.747 -55.8048 64.3388 -219.895 -124.434 -350.068 437.712 PRESSAVG: 725400 30.7698 -29.486 11.7106 -29.486 35.8503 -79.0802 11.7106 -79.0802 6.05753 GPRESSAVG: 725400 32.6565 -27.5113 9.93853 -34.1726 36.7914 -78.1937 9.99589 -81.0761 8.98823 ENERGY: 725400 2854.8091 12305.4806 6493.9395 262.9804 -120607.1723 1364.1431 0.0000 0.0000 31842.4889 -65483.3307 310.0774 -65266.3645 -65251.4761 310.8597 50.7910 90.4279 461327.3968 24.2259 26.1454 PRESSURE: 725450 -571.61 203.343 -259.797 203.343 416.638 -50.2245 -259.797 -50.2245 437.418 GPRESSURE: 725450 -426.6 189.119 -155.731 199.533 454.348 34.0552 -196.741 -118.717 354.923 PRESSAVG: 725450 -76.653 118.695 12.8634 118.695 12.9649 -214.852 12.8634 -214.852 25.5982 GPRESSAVG: 725450 -69.6503 126.247 20.1432 122.904 18.5911 -203.871 21.1474 -203.841 17.4719 ENERGY: 725450 2834.3616 12369.0213 6596.0461 265.1918 -120999.9248 1640.6884 0.0000 0.0000 31961.3696 -65333.2459 311.2350 -65114.0340 -65109.0817 311.0265 94.1487 127.5572 460871.0929 -12.6966 -11.1958 PRESSURE: 725500 184.372 136.626 -85.7907 136.626 -207.555 233.578 -85.7907 233.578 -425.441 GPRESSURE: 725500 181.515 78.9027 -182.683 155.49 -135.302 29.0852 55.5333 180.418 -424.117 PRESSAVG: 725500 -1.52941 33.3454 -40.0888 33.3454 -2.99263 31.7504 -40.0888 31.7504 -39.9241 GPRESSAVG: 725500 1.62864 14.817 -41.4352 30.8627 -4.9377 16.3211 -36.413 23.0896 -36.5644 TIMING: 725500 CPU: 6326.57, 0.0285753/step Wall: 6326.57, 0.0285753/step, 0.210346 hours remaining, 81690 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: 725500 2835.9907 12412.6475 6453.5473 258.3349 -120866.7930 1500.0609 0.0000 0.0000 32184.2709 -65221.9407 313.4056 -65003.1662 -64995.4240 311.5241 -149.5412 -125.9682 460233.3215 -14.8154 -13.2911 PRESSURE: 725550 581.387 -54.7059 -85.4967 -54.7059 -60.2474 -205.627 -85.4967 -205.627 152.37 GPRESSURE: 725550 635.548 40.0366 16.251 119.319 -45.9753 -200.737 -134.49 -170.388 129.028 PRESSAVG: 725550 9.77136 -58.1762 -91.4631 -58.1762 63.2783 -174.382 -91.4631 -174.382 7.97063 GPRESSAVG: 725550 10.7994 -48.8634 -93.6945 -68.6906 59.2789 -166.945 -91.7391 -177.713 6.22453 ENERGY: 725550 2887.9691 12440.4741 6527.1558 271.0439 -120588.2041 1384.7041 0.0000 0.0000 31952.3231 -65124.5341 311.1469 -64905.3544 -64897.1543 311.1419 224.5031 239.5336 460536.4392 27.0068 25.4343 PRESSURE: 725600 -42.2532 -78.9078 88.3594 -78.9078 -34.2829 -291.149 88.3594 -291.149 -38.9699 GPRESSURE: 725600 7.95871 -37.4187 124.289 -37.8455 95.893 -180.899 3.00759 -297.803 -132.812 PRESSAVG: 725600 30.255 -60.3148 48.4636 -60.3148 14.3574 -88.4643 48.4636 -88.4643 65.8747 GPRESSAVG: 725600 24.0629 -46.7937 46.6752 -61.2391 13.424 -99.3462 54.5929 -79.9671 72.3014 ENERGY: 725600 2877.8942 12447.1830 6488.2778 259.7740 -120510.3156 1150.7718 0.0000 0.0000 32143.7084 -65142.7065 313.0106 -64922.4099 -64916.6413 312.1941 -38.5020 -9.6534 459258.4633 36.8291 36.5961 PRESSURE: 725650 -347.97 169.241 16.2153 169.241 33.6118 -195.824 16.2153 -195.824 87.2762 GPRESSURE: 725650 -385.864 103.631 57.7449 135.394 73.6307 -197.004 -50.0164 -82.7617 104.073 PRESSAVG: 725650 -7.89112 74.5767 -31.6907 74.5767 2.21967 -3.73666 -31.6907 -3.73666 29.6702 GPRESSAVG: 725650 -7.56183 60.5809 -23.3338 85.2629 9.42426 4.59334 -37.2372 -17.5878 27.6362 ENERGY: 725650 2867.2499 12282.1962 6498.9646 269.3819 -120265.6293 1267.6062 0.0000 0.0000 31925.0609 -65155.1696 310.8815 -64936.8979 -64925.4011 311.5086 -75.6941 -69.3867 459738.6052 7.9996 9.8329 PRESSURE: 725700 -291.242 -2.38028 -3.53464 -2.38028 72.5351 -51.465 -3.53464 -51.465 395.857 GPRESSURE: 725700 -307.49 -9.24672 28.4516 -155.878 112.558 -65.6414 -140.455 -14.6922 405.915 PRESSAVG: 725700 8.41196 -89.3406 -37.6493 -89.3406 93.9776 -70.6263 -37.6493 -70.6263 70.3125 GPRESSAVG: 725700 11.7422 -102.335 -36.1447 -98.1652 84.3637 -66.421 -42.2978 -68.5894 84.0733 ENERGY: 725700 2959.8211 12293.7321 6527.0614 276.5497 -120716.0031 1377.5676 0.0000 0.0000 32058.0414 -65223.2298 312.1764 -65006.0134 -64994.2227 310.0827 59.0503 70.3275 460062.0809 57.5674 60.0598 PRESSURE: 725750 -63.5582 -280.741 84.1334 -280.741 -118.525 -79.9916 84.1334 -79.9916 -296.005 GPRESSURE: 725750 -152.683 -283.543 216.265 -224.422 -113.407 38.4022 82.3119 -160.598 -162.636 PRESSAVG: 725750 27.983 -24.3505 52.8246 -24.3505 -46.5849 56.7107 52.8246 56.7107 -1.51055 GPRESSAVG: 725750 35.5664 -11.8357 43.8793 -34.667 -42.0649 53.839 57.1372 58.0782 -11.9067 ENERGY: 725750 2895.5188 12490.3953 6505.5235 239.7094 -120522.6250 1339.1433 0.0000 0.0000 31838.6368 -65213.6980 310.0399 -64992.1030 -64996.2471 311.5760 -159.3627 -142.9086 461323.7742 -6.7041 -6.1351 PRESSURE: 725800 -193.226 -220.381 -29.3545 -220.381 -428.022 -7.74941 -29.3545 -7.74941 179.054 GPRESSURE: 725800 -139.308 -292.358 102.321 -163.815 -388.873 91.8712 -100.727 55.3624 228.958 PRESSAVG: 725800 -166.232 -26.4944 79.3522 -26.4944 -18.2971 -66.9642 79.3522 -66.9642 56.0442 GPRESSAVG: 725800 -169.861 -28.1941 83.7573 -17.8515 -17.1093 -73.0483 94.5348 -56.1303 56.3376 ENERGY: 725800 2905.0267 12463.8550 6567.4871 261.5370 -120659.0330 1515.3280 0.0000 0.0000 31631.2983 -65314.5008 308.0208 -65089.7977 -65105.4055 310.7282 -147.3981 -99.7411 461905.6353 -42.8283 -43.5444 PRESSURE: 725850 -216.948 194.644 108.893 194.644 -110.994 4.56189 108.893 4.56189 342.581 GPRESSURE: 725850 -111.425 218.819 9.16107 164.144 -152.138 53.8415 156.46 21.169 314.652 PRESSAVG: 725850 -4.62788 18.4862 68.2462 18.4862 -95.3065 -20.3306 68.2462 -20.3306 -3.82879 GPRESSAVG: 725850 -6.66295 18.3124 60.5103 26.8172 -99.9515 -16.7608 58.294 -24.2108 -2.12742 ENERGY: 725850 2914.0922 12264.7769 6510.9139 261.6652 -120725.7213 1503.8666 0.0000 0.0000 31917.4079 -65352.9988 310.8069 -65132.9514 -65131.5535 310.4128 4.8799 17.0295 460260.6638 -34.5877 -36.2473 PRESSURE: 725900 399.965 80.7593 -84.6369 80.7593 -162.589 43.6112 -84.6369 43.6112 -44.6009 GPRESSURE: 725900 371.473 118.705 -120.171 191.544 -155.987 47.6793 -107.973 122.859 89.0663 PRESSAVG: 725900 18.3007 -33.8631 35.1592 -33.8631 -2.16657 67.5996 35.1592 67.5996 33.455 GPRESSAVG: 725900 19.2536 -41.182 27.5467 -41.3411 -0.98602 70.4658 35.7134 62.5981 35.7375 ENERGY: 725900 2921.0332 12498.7545 6431.7834 252.0357 -120782.2054 1414.3792 0.0000 0.0000 31937.2360 -65326.9834 311.0000 -65101.3193 -65120.5851 310.8412 64.2584 101.5175 459394.8892 16.5297 18.0017 PRESSURE: 725950 376.577 55.8303 10.8927 55.8303 244.12 -209.802 10.8927 -209.802 -189.105 GPRESSURE: 725950 318.411 -44.0756 -47.1695 85.477 238.397 -251.832 15.4838 -43.5428 -24.8433 PRESSAVG: 725950 15.8987 61.3573 30.4154 61.3573 -9.95449 -16.0714 30.4154 -16.0714 112.747 GPRESSAVG: 725950 2.90291 50.1392 28.1188 66.0626 -1.91297 -25.6093 38.1737 -17.5612 117.479 ENERGY: 725950 2887.0231 12439.0557 6551.3809 242.7182 -120631.3405 1375.7699 0.0000 0.0000 31866.1588 -65269.2340 310.3079 -65050.7389 -65045.0919 310.1021 143.8637 177.3217 459130.0659 39.5638 39.4898 WRITING COORDINATES TO DCD FILE AT STEP 726000 WRITING COORDINATES TO RESTART FILE AT STEP 726000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 726000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 726000 -55.1405 -45.4994 -125.908 -45.4994 -298.569 -59.9629 -125.908 -59.9629 584.315 GPRESSURE: 726000 -25.3604 109.326 -153.988 -119.29 -256.033 18.1208 -129.776 -28.134 508.311 PRESSAVG: 726000 -14.038 -9.88557 -163.201 -9.88557 49.2204 -67.7882 -163.201 -67.7882 35.0006 GPRESSAVG: 726000 0.832777 -5.02647 -156.155 -2.68715 45.1179 -71.1638 -166.245 -68.4767 28.0921 TIMING: 726000 CPU: 6340.71, 0.0282771/step Wall: 6340.71, 0.0282771/step, 0.204224 hours remaining, 81710 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: 726000 2919.9436 12463.3529 6546.1877 270.3377 -120803.6707 1416.0164 0.0000 0.0000 31868.0583 -65319.7741 310.3264 -65099.3754 -65097.4110 311.5492 76.8684 75.6391 459646.7063 23.3943 24.6809 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 726000 PRESSURE: 726050 -124.524 -267.191 -25.1217 -267.191 276.871 172.227 -25.1217 172.227 -382.406 GPRESSURE: 726050 -159.554 -161.789 110.273 -136.235 272.444 133.835 -67.9857 246.782 -228.319 PRESSAVG: 726050 -128.776 104.195 3.62135 104.195 3.07698 -72.549 3.62135 -72.549 7.71236 GPRESSAVG: 726050 -133.786 102.536 1.3133 105.437 5.75064 -74.3052 -6.67995 -78.6385 15.9287 ENERGY: 726050 2825.1353 12410.3820 6516.9325 259.8234 -120528.3833 1223.9063 0.0000 0.0000 31927.2742 -65364.9297 310.9030 -65147.2717 -65133.5361 310.3327 -76.6861 -38.4759 459720.1646 -39.3290 -37.3690 PRESSURE: 726100 172.779 51.3557 -129.284 51.3557 -317.289 153.887 -129.284 153.887 71.2519 GPRESSURE: 726100 152.472 116.941 -235.418 171.402 -204.566 39.0725 -96.9147 195.234 33.3163 PRESSAVG: 726100 -13.4113 102.468 -136.371 102.468 5.2994 28.4316 -136.371 28.4316 1.71968 GPRESSAVG: 726100 -17.3476 96.1115 -142.163 114.307 1.74751 23.4402 -123.251 32.7085 8.40447 ENERGY: 726100 2877.9216 12460.4962 6530.7636 258.3565 -120671.2256 1363.6970 0.0000 0.0000 31803.7700 -65376.2206 309.7004 -65156.9927 -65148.2439 310.9187 -24.4193 -6.2593 458629.3819 -2.1307 -2.3985 PRESSURE: 726150 -151.624 -81.5029 -64.4848 -81.5029 111.538 -107.939 -64.4848 -107.939 -59.9853 GPRESSURE: 726150 -108.188 -81.0855 -129.686 -105.585 132.2 -30.3323 -158.757 38.8215 -1.05549 PRESSAVG: 726150 -88.9388 29.0877 -64.5296 29.0877 -19.6649 -49.3585 -64.5296 -49.3585 71.4984 GPRESSAVG: 726150 -84.9888 36.9504 -45.2584 20.4051 -13.8329 -46.7192 -74.1736 -41.0013 67.688 ENERGY: 726150 2872.1196 12427.2984 6563.1780 281.2213 -120690.4010 1329.8577 0.0000 0.0000 31774.8425 -65441.8835 309.4187 -65220.9978 -65219.8097 309.9981 -33.3571 7.6522 459424.5917 -12.3684 -10.3779 PRESSURE: 726200 36.1767 103.967 -188.712 103.967 197.095 128.931 -188.712 128.931 256.037 GPRESSURE: 726200 33.8399 156.458 -123.436 165.93 185.05 -7.18026 -109.884 121.798 354.194 PRESSAVG: 726200 -145.328 31.6953 -76.0287 31.6953 -24.2212 19.1545 -76.0287 19.1545 11.1615 GPRESSAVG: 726200 -145.637 28.3626 -78.4208 19.1019 -30.4083 25.5887 -84.0423 10.2757 18.6726 ENERGY: 726200 2881.9531 12416.7719 6511.6757 254.0212 -120966.8142 1427.5358 0.0000 0.0000 32076.2684 -65398.5881 312.3539 -65178.4305 -65176.3635 310.3388 163.1028 191.0279 459618.2531 -52.7958 -52.4575 PRESSURE: 726250 -289.597 -137.955 -6.53412 -137.955 -303.995 -391.099 -6.53412 -391.099 -318 GPRESSURE: 726250 -205.544 -156.391 -13.4182 -90.8477 -296.993 -317.869 -76.1387 -282.387 -336.535 PRESSAVG: 726250 61.8491 91.2496 98.0806 91.2496 28.6091 -74.9358 98.0806 -74.9358 35.7352 GPRESSAVG: 726250 60.7157 86.94 89.7357 109.505 33.714 -79.9717 94.9009 -73.3552 32.706 ENERGY: 726250 2931.7811 12433.2230 6505.9224 280.5338 -120974.4531 1502.2795 0.0000 0.0000 31840.0757 -65480.6376 310.0539 -65259.9348 -65257.8428 310.0168 -303.8643 -279.6909 459665.9060 42.0645 42.3785 PRESSURE: 726300 -33.6325 -67.8907 46.9385 -67.8907 60.0663 255.892 46.9385 255.892 139.101 GPRESSURE: 726300 193.879 -82.1602 64.1725 -26.4819 -13.3054 417.359 141.606 157.915 72.1738 PRESSAVG: 726300 6.84732 55.6438 36.09 55.6438 -17.7541 -90.4495 36.09 -90.4495 35.0452 GPRESSAVG: 726300 11.2451 66.8057 30.0873 43.4262 -21.282 -86.877 42.4972 -94.7711 34.6075 ENERGY: 726300 2898.4909 12398.1254 6478.9282 270.4680 -120981.8265 1441.0522 0.0000 0.0000 31922.5020 -65572.2599 310.8565 -65352.5249 -65346.6338 310.1475 55.1782 84.2493 459298.4439 8.0461 8.1902 PRESSURE: 726350 -99.1812 -70.7425 -176.349 -70.7425 -267.828 17.0563 -176.349 17.0563 -264.471 GPRESSURE: 726350 -85.2101 -51.1355 -182.261 -66.1224 -251.637 146.157 -102.424 -64.9588 -223.68 PRESSAVG: 726350 20.5508 9.06562 -3.57589 9.06562 -47.3382 61.2787 -3.57589 61.2787 -58.5423 GPRESSAVG: 726350 24.1507 6.18863 5.65475 9.54824 -52.5672 60.1448 -12.0084 68.8657 -54.5959 ENERGY: 726350 2961.5659 12505.4617 6480.8493 260.4631 -120815.3902 1264.3220 0.0000 0.0000 31794.9583 -65547.7698 309.6145 -65326.4153 -65326.1873 310.4288 -210.4934 -186.8426 459006.9420 -28.4432 -27.6708 LDB: TIME 6358.22 LOAD: AVG 2.57547 MAX 2.67178 PROXIES: TOTAL 426 MAXPE 7 MAXPATCH 8 None 0.658637 LDB: TIME 6358.22 LOAD: AVG 2.57547 MAX 2.62551 PROXIES: TOTAL 446 MAXPE 9 MAXPATCH 9 Refine 0.658637 PRESSURE: 726400 353.111 204.118 -165.337 204.118 -192.834 108.368 -165.337 108.368 -251.863 GPRESSURE: 726400 501.862 95.0562 -235.848 219.037 -182.093 113.019 -57.8793 75.3493 -281.414 PRESSAVG: 726400 31.8813 15.9514 -63.9213 15.9514 -66.189 79.7363 -63.9213 79.7363 -14.6167 GPRESSAVG: 726400 31.5203 9.0481 -67.0091 13.8369 -61.4457 75.3186 -44.9173 84.6602 -16.8071 ENERGY: 726400 2910.2505 12462.4940 6517.3427 274.8752 -121004.2863 1466.0900 0.0000 0.0000 31801.6455 -65571.5884 309.6797 -65350.0651 -65350.0942 310.3224 -30.5285 12.7849 458833.0284 -16.3081 -15.5775 PRESSURE: 726450 -111.915 119.877 26.2802 119.877 -58.6826 101.917 26.2802 101.917 -153.992 GPRESSURE: 726450 -150.925 163.697 -23.7151 95.8933 -26.0154 156.775 73.979 78.3195 -68.4057 PRESSAVG: 726450 46.2872 139.274 20.7716 139.274 -71.8625 39.2927 20.7716 39.2927 -40.4061 GPRESSAVG: 726450 38.5447 144.296 16.3596 128.237 -70.8963 33.0268 20.3319 39.7832 -33.5738 ENERGY: 726450 2860.5638 12412.6423 6452.2099 271.4482 -120774.7121 1282.7538 0.0000 0.0000 31890.3055 -65604.7886 310.5430 -65384.7248 -65376.8816 310.4206 -108.1967 -81.7819 458917.9330 -21.9938 -21.9751 PRESSURE: 726500 -198.253 -127.889 -62.3963 -127.889 24.0698 -12.8267 -62.3963 -12.8267 -105.214 GPRESSURE: 726500 -297.46 -156.224 -203.751 104.379 144.934 -57.0611 -8.71996 -127.859 -86.5449 PRESSAVG: 726500 35.7778 8.44208 -66.1009 8.44208 -52.8075 -87.0905 -66.1009 -87.0905 -24.7347 GPRESSAVG: 726500 33.9057 4.8723 -70.3366 24.197 -49.6911 -78.4411 -64.1444 -104.676 -26.467 TIMING: 726500 CPU: 6354.9, 0.0283773/step Wall: 6354.9, 0.0283773/step, 0.201006 hours remaining, 81682 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: 726500 2907.0945 12466.4629 6456.8160 264.4822 -120958.9658 1434.1452 0.0000 0.0000 31867.8728 -65562.0922 310.3246 -65342.0367 -65331.2782 310.5885 -93.1324 -79.6901 459551.0657 -13.9215 -14.0842 PRESSURE: 726550 104.15 -354.958 -74.2864 -354.958 -262.416 88.0438 -74.2864 88.0438 -129.343 GPRESSURE: 726550 86.9081 -345.558 -17.4629 -347.294 -299.924 58.052 -155.315 -15.0738 -32.9278 PRESSAVG: 726550 3.27362 30.0548 -35.3786 30.0548 12.4238 -23.7355 -35.3786 -23.7355 22.9892 GPRESSAVG: 726550 4.99577 37.6766 -35.4376 14.943 0.308805 -34.1407 -35.0178 -16.7894 23.2025 ENERGY: 726550 2840.5147 12575.9255 6520.5261 250.7118 -120827.0532 1306.3911 0.0000 0.0000 31746.8860 -65586.0980 309.1464 -65367.3293 -65356.1066 309.1427 -95.8695 -81.9812 459416.1826 12.8955 9.5024 PRESSURE: 726600 451.505 -219.891 191.267 -219.891 183.95 127.778 191.267 127.778 -121.016 GPRESSURE: 726600 468.148 -262.591 4.96352 -213.671 117.65 213.449 72.4593 102.234 -35.6817 PRESSAVG: 726600 -8.90712 -111.415 10.4016 -111.415 -6.34108 -100.126 10.4016 -100.126 -27.5289 GPRESSAVG: 726600 -3.01466 -121.6 10.8067 -103.407 -4.84812 -94.7752 15.6819 -99.197 -29.1601 ENERGY: 726600 2872.8248 12575.9431 6489.3119 239.2155 -120917.0672 1483.8538 0.0000 0.0000 31717.4876 -65538.4305 308.8601 -65320.1381 -65307.9006 309.2766 171.4797 183.3719 458649.6377 -14.2590 -12.3410 PRESSURE: 726650 -169.634 193.961 163.563 193.961 -246.37 -71.8212 163.563 -71.8212 -456.891 GPRESSURE: 726650 -163.903 185.465 151.06 76.1347 -182.755 -157.926 120.148 27.2712 -497.055 PRESSAVG: 726650 60.574 15.1677 -0.820966 15.1677 -9.13218 -26.4559 -0.820966 -26.4559 -10.6759 GPRESSAVG: 726650 51.3072 14.0193 6.09377 1.49222 -10.7523 -18.0424 -1.25892 -24.3761 -3.72298 ENERGY: 726650 2885.2103 12540.9038 6504.3158 239.3099 -120831.0308 1295.9213 0.0000 0.0000 31714.1991 -65651.1707 308.8281 -65432.7930 -65421.3196 310.2627 -290.9650 -281.2375 459076.4487 13.5886 12.2773 PRESSURE: 726700 -171.31 -165.687 -132.066 -165.687 -49.0898 63.9878 -132.066 63.9878 150.63 GPRESSURE: 726700 -174.008 -200.996 -102.486 -121.383 25.6272 57.6989 -26.6861 174.102 168.189 PRESSAVG: 726700 -55.0095 -95.9074 -65.8639 -95.9074 109.432 -32.6671 -65.8639 -32.6671 -50.009 GPRESSAVG: 726700 -49.4491 -98.6931 -72.4915 -82.7322 106.007 -34.8481 -62.9878 -34.3379 -48.4119 ENERGY: 726700 2958.4311 12506.1134 6501.7667 249.2367 -121153.8447 1553.9430 0.0000 0.0000 31907.7175 -65476.6362 310.7126 -65255.5405 -65254.6147 311.1410 -23.2564 6.6026 459097.0443 1.4710 2.7154 PRESSURE: 726750 -63.4637 -116.771 33.7393 -116.771 264.267 -193.728 33.7393 -193.728 103.077 GPRESSURE: 726750 -3.88576 -161.842 54.4839 -195.68 251.175 -192.292 -22.1241 -60.6262 154.281 PRESSAVG: 726750 42.1006 -42.0039 -114.338 -42.0039 47.4895 3.07315 -114.338 3.07315 -38.3163 GPRESSAVG: 726750 42.1801 -34.0706 -109.117 -51.5311 53.5892 -9.13568 -116.128 27.0235 -35.2506 ENERGY: 726750 2837.4064 12559.6873 6499.1605 269.0003 -121117.3449 1546.0330 0.0000 0.0000 32062.3511 -65343.7064 312.2184 -65122.6714 -65118.3632 311.3480 101.2933 133.8566 458983.8849 17.0913 20.1729 PRESSURE: 726800 799.389 -9.47097 -560.755 -9.47097 -446.394 -367.065 -560.755 -367.065 292.938 GPRESSURE: 726800 850.673 71.344 -392.833 35.7651 -422.403 -355.591 -576.254 -212.944 270.126 PRESSAVG: 726800 58.8643 19.8151 -15.7521 19.8151 -8.49292 97.61 -15.7521 97.61 -66.1782 GPRESSAVG: 726800 63.4118 16.2579 -15.044 21.2093 -15.1746 105.56 -12.0544 83.5655 -71.9369 ENERGY: 726800 2830.1297 12516.3639 6510.1427 267.7683 -120959.0274 1529.0353 0.0000 0.0000 31981.5860 -65324.0016 311.4319 -65101.6829 -65100.6832 311.6795 215.3112 232.7985 458433.8024 -5.2689 -7.8999 PRESSURE: 726850 -611.651 80.7804 -311.667 80.7804 -106.664 48.8835 -311.667 48.8835 -0.0853965 GPRESSURE: 726850 -551.291 80.9878 -314.628 155.234 -113.94 114.426 -383.364 -124.879 -63.1269 PRESSAVG: 726850 -16.6827 30.7283 -130.074 30.7283 -34.3793 -7.36184 -130.074 -7.36184 12.8961 GPRESSAVG: 726850 -8.48517 30.8688 -128.927 28.7017 -39.7658 -6.43853 -141.884 -7.6626 7.54334 ENERGY: 726850 2886.2685 12410.2448 6550.4056 263.1471 -120565.5950 1063.3919 0.0000 0.0000 31907.0478 -65485.0893 310.7061 -65265.1784 -65257.5630 310.5217 -239.4669 -242.7859 458691.8721 -12.7220 -13.5692 PRESSURE: 726900 -48.1169 -18.021 -26.6657 -18.021 -176.481 372.666 -26.6657 372.666 -72.6778 GPRESSURE: 726900 -114.532 -94.9366 30.7094 15.1445 -154.209 347.094 -30.0985 466.75 33.977 PRESSAVG: 726900 16.4502 36.1229 -46.2988 36.1229 -5.47051 95.5031 -46.2988 95.5031 -14.7588 GPRESSAVG: 726900 6.08122 33.3066 -46.6578 42.9368 -3.74728 106.344 -44.7714 93.6863 -8.27993 ENERGY: 726900 2875.9494 12430.6631 6509.6910 265.1336 -120371.2337 1170.7797 0.0000 0.0000 31711.4488 -65407.5679 308.8013 -65187.7616 -65179.2430 309.5538 -99.0920 -78.2547 459204.0284 -1.2597 -1.9820 PRESSURE: 726950 -462.728 -71.9572 122.094 -71.9572 62.1647 -35.2435 122.094 -35.2435 25.3413 GPRESSURE: 726950 -341.99 -120.336 16.123 -5.11322 35.6804 -110.592 66.5238 63.9363 -17.637 PRESSAVG: 726950 -33.4133 8.85789 -17.3669 8.85789 -96.7052 -38.1156 -17.3669 -38.1156 43.3752 GPRESSAVG: 726950 -34.1708 9.03021 -9.18359 5.53217 -87.3855 -42.1492 -15.9439 -31.6547 41.972 ENERGY: 726950 2925.0565 12483.7294 6481.1819 255.8356 -121081.6470 1460.9523 0.0000 0.0000 31830.2285 -65644.6627 309.9580 -65422.9009 -65423.3470 310.0563 -125.0739 -107.9824 457895.7867 -28.9144 -26.5281 PRESSURE: 727000 111.815 146.4 114.758 146.4 150.8 -91.6272 114.758 -91.6272 385.361 GPRESSURE: 727000 258.304 223.723 277.849 72.8005 209.321 -97.259 84.8031 -162.943 301.672 PRESSAVG: 727000 -14.4862 36.2906 -2.34278 36.2906 78.1406 -78.6388 -2.34278 -78.6388 35.224 GPRESSAVG: 727000 -5.36404 27.9466 -4.71021 46.4168 72.427 -85.807 -3.03548 -72.2856 32.0273 TIMING: 727000 CPU: 6369.27, 0.0287319/step Wall: 6369.27, 0.0287319/step, 0.199527 hours remaining, 81764 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: 727000 2841.6180 12432.1844 6512.4149 260.9752 -121147.8031 1616.7986 0.0000 0.0000 31789.5435 -65694.2684 309.5618 -65472.7937 -65475.5057 309.7278 215.9919 256.4325 457730.7507 32.9594 33.0301 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 727000 WRITING COORDINATES TO DCD FILE AT STEP 727000 WRITING COORDINATES TO RESTART FILE AT STEP 727000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 727000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 727050 -206.168 222.794 41.6313 222.794 -169.103 311.887 41.6313 311.887 16.1399 GPRESSURE: 727050 -268.828 110.155 79.9917 227.857 -185.727 299.083 77.2139 395.727 123.217 PRESSAVG: 727050 -17.3813 -21.3133 104.196 -21.3133 -128.072 158.124 104.196 158.124 -11.2212 GPRESSAVG: 727050 -22.8962 -15.5364 112.387 -28.4434 -119.019 159.329 108.952 151.887 -10.7673 ENERGY: 727050 2848.1809 12377.8075 6567.3672 266.6119 -120935.8903 1355.2162 0.0000 0.0000 31884.5726 -65636.1339 310.4872 -65417.7465 -65412.1942 309.4587 -119.7103 -110.4461 458678.7984 -52.2247 -50.8942 PRESSURE: 727100 327.31 2.1119 167.76 2.1119 -85.7016 -61.6505 167.76 -61.6505 111.077 GPRESSURE: 727100 350.098 -97.3914 238.505 55.0923 26.2272 35.0494 187.112 -26.7859 89.9998 PRESSAVG: 727100 63.8745 38.7527 103.427 38.7527 68.746 50.7477 103.427 50.7477 9.39957 GPRESSAVG: 727100 69.8214 41.0939 102.736 44.8144 49.0204 55.5448 98.8153 55.033 19.8798 ENERGY: 727100 2902.1073 12369.3096 6545.8408 256.9256 -121137.7759 1522.3255 0.0000 0.0000 31871.4472 -65669.8199 310.3594 -65448.1985 -65453.7896 308.8968 117.5617 155.4415 458168.2221 47.3400 46.2405 PRESSURE: 727150 -22.2815 -123.019 -174.953 -123.019 361.943 115.875 -174.953 115.875 215.834 GPRESSURE: 727150 -47.7364 -229.352 -88.8708 35.7206 539.669 -74.6923 -191.596 -10.4274 110.127 PRESSAVG: 727150 9.69717 9.4767 80.0913 9.4767 8.28372 92.4213 80.0913 92.4213 15.3384 GPRESSAVG: 727150 9.60816 18.5968 75.2935 5.02858 15.1639 75.2899 82.5185 87.3779 5.52041 ENERGY: 727150 2833.0303 12326.7545 6509.1593 253.6507 -120960.0103 1423.2629 0.0000 0.0000 31964.0711 -65650.0816 311.2613 -65428.2326 -65436.5241 309.5645 185.1651 200.6863 458349.6335 11.1064 10.0975 PRESSURE: 727200 103.529 104.295 256.243 104.295 -134.996 -99.9094 256.243 -99.9094 -771.07 GPRESSURE: 727200 -3.12126 126.284 272.967 230.802 -29.1258 -170.121 162.594 -13.204 -675.207 PRESSAVG: 727200 37.1721 103.886 87.3925 103.886 -92.3566 57.6472 87.3925 57.6472 -124.589 GPRESSAVG: 727200 33.0652 91.5448 88.402 104.888 -92.6127 63.6519 91.0466 60.7207 -118.333 ENERGY: 727200 2905.2587 12350.3548 6467.5767 270.5234 -120759.9025 1213.9953 0.0000 0.0000 31900.7866 -65651.4070 310.6451 -65432.0157 -65432.1492 309.2408 -267.5123 -235.8178 459071.5513 -59.9244 -59.2935 PRESSURE: 727250 -328.66 70.1872 300.148 70.1872 -166.656 18.7338 300.148 18.7338 -549.155 GPRESSURE: 727250 -313.568 57.7454 218.249 95.5301 -161.442 -0.452279 139.034 62.1025 -521.16 PRESSAVG: 727250 7.83598 54.4845 66.6332 54.4845 -26.394 -52.7326 66.6332 -52.7326 -11.039 GPRESSAVG: 727250 2.7025 50.8785 60.5003 64.4139 -18.2422 -46.0512 54.5595 -37.845 -13.762 ENERGY: 727250 2902.5437 12500.9591 6524.8332 256.0931 -120907.1481 1365.9030 0.0000 0.0000 31894.2125 -65462.6035 310.5811 -65240.8437 -65248.4753 309.6155 -348.1570 -332.0566 458827.1683 -9.8657 -9.7672 PRESSURE: 727300 12.1648 -24.5789 -176.724 -24.5789 -47.2018 107.284 -176.724 107.284 -443.628 GPRESSURE: 727300 -44.9271 -50.6478 -81.2203 -119.505 -90.0985 47.752 -184.273 9.43939 -268.018 PRESSAVG: 727300 -53.8798 -45.9321 -25.1823 -45.9321 83.6955 -97.1343 -25.1823 -97.1343 25.2181 GPRESSAVG: 727300 -48.1277 -44.461 -27.7017 -51.5422 69.5881 -105.205 -16.1556 -119.143 26.9626 ENERGY: 727300 2867.2383 12361.4650 6463.5975 271.4244 -120677.3643 1229.0160 0.0000 0.0000 32006.6434 -65477.9797 311.6759 -65258.0673 -65254.3996 310.4543 -159.5551 -134.3479 459099.8113 18.3446 16.1410 PRESSURE: 727350 -326.341 -116.352 198.09 -116.352 -296.423 -222.601 198.09 -222.601 266.42 GPRESSURE: 727350 -254.982 -203.606 22.3674 -46.3359 -216.761 -128.544 280.325 -124.784 206.772 PRESSAVG: 727350 -39.9715 -30.8945 8.37114 -30.8945 -49.4168 25.0482 8.37114 25.0482 -125.346 GPRESSAVG: 727350 -45.9623 -41.5948 3.90802 -25.1602 -41.1043 32.9071 9.29014 41.3287 -124.645 ENERGY: 727350 2865.3089 12489.9868 6549.3637 267.6576 -121032.1182 1485.5781 0.0000 0.0000 31981.2560 -65392.9671 311.4287 -65173.0349 -65169.4147 311.4043 -118.7813 -88.3239 459117.0517 -71.5781 -70.5704 PRESSURE: 727400 41.8006 4.73616 127.286 4.73616 -254.549 72.3889 127.286 72.3889 -189.86 GPRESSURE: 727400 29.8639 70.0281 142.381 -20.2465 -186.169 45.974 193.962 163.462 -178.465 PRESSAVG: 727400 -113.771 47.9956 165.488 47.9956 121.85 78.2797 165.488 78.2797 -26.203 GPRESSAVG: 727400 -108.921 59.6558 166.944 35.7113 112.041 73.4779 148.65 84.4886 -18.847 ENERGY: 727400 2899.1479 12312.9606 6503.6886 272.6736 -120589.4892 1187.2621 0.0000 0.0000 32013.6822 -65400.0742 311.7444 -65181.8593 -65166.9057 310.9481 -134.2027 -111.5899 459310.1831 -6.0411 -5.2426 PRESSURE: 727450 -240.646 -25.3232 146.07 -25.3232 -150.388 149.289 146.07 149.289 92.4331 GPRESSURE: 727450 -142.991 -51.2809 181.115 90.2656 -151.692 -65.6067 271.118 136.949 80.7933 PRESSAVG: 727450 -1.20194 -73.8947 -50.6841 -73.8947 -22.1526 9.47494 -50.6841 9.47494 70.6103 GPRESSAVG: 727450 -3.64412 -78.6344 -51.0847 -68.6228 -17.5778 3.08162 -40.5922 1.40489 55.0067 ENERGY: 727450 2912.0496 12378.7381 6522.2038 242.8225 -120860.4195 1350.9048 0.0000 0.0000 32104.0758 -65349.6250 312.6247 -65129.7312 -65120.4438 310.8819 -99.5337 -71.2967 458300.1756 15.7519 11.2616 PRESSURE: 727500 40.8405 -39.5078 -238.425 -39.5078 -289.317 -113.66 -238.425 -113.66 -110.566 GPRESSURE: 727500 17.7479 4.04175 -249.855 121.421 -224.246 24.2256 -220.076 -105.983 -91.6787 PRESSAVG: 727500 -95.6564 123.986 27.8594 123.986 -123.137 -11.6327 27.8594 -11.6327 46.1598 GPRESSAVG: 727500 -89.9331 126.421 24.4769 133.654 -128.988 1.83234 25.8624 -12.2458 43.8988 TIMING: 727500 CPU: 6383.57, 0.028602/step Wall: 6383.57, 0.028602/step, 0.194652 hours remaining, 81683 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: 727500 2856.4071 12435.4138 6526.8023 266.9656 -120726.5655 1184.6991 0.0000 0.0000 32157.4456 -65298.8319 313.1444 -65078.3979 -65070.7277 311.7024 -119.6807 -99.3923 458651.3739 -57.5445 -58.3409 PRESSURE: 727550 -36.6156 60.1838 58.1453 60.1838 527.586 44.3782 58.1453 44.3782 426.577 GPRESSURE: 727550 -44.7137 -56.079 -9.31911 -6.97399 486.058 91.2176 50.0076 68.0577 533.062 PRESSAVG: 727550 51.1577 -45.5684 0.437939 -45.5684 -4.42542 -30.1841 0.437939 -30.1841 -15.104 GPRESSAVG: 727550 43.1904 -45.4227 -1.78288 -46.5387 2.85904 -41.2941 17.4892 -35.6735 -5.27534 ENERGY: 727550 2824.6796 12560.3813 6513.6903 263.5724 -121017.7406 1517.1358 0.0000 0.0000 31827.1654 -65511.1158 309.9282 -65287.7583 -65292.5017 310.4201 305.8492 324.8021 458546.3298 10.5428 13.5914 PRESSURE: 727600 -324.32 184.336 -237.016 184.336 -318.492 -190.952 -237.016 -190.952 -150.847 GPRESSURE: 727600 -246.463 162.89 -262.042 143.537 -267.263 -24.8202 -211.502 -93.0277 -243.436 PRESSAVG: 727600 -69.9488 105.348 94.2064 105.348 4.55987 6.24367 94.2064 6.24367 18.8312 GPRESSAVG: 727600 -68.2823 105.515 91.35 99.2044 8.45658 13.2564 72.7981 10.8936 12.7344 ENERGY: 727600 2947.8495 12421.5149 6505.9211 257.5394 -120707.4975 1305.4122 0.0000 0.0000 31843.8223 -65425.4380 310.0904 -65205.3343 -65202.1711 310.4867 -264.5529 -252.3873 459896.5388 -15.5192 -15.6971 PRESSURE: 727650 -380.585 87.7521 -232.172 87.7521 -219.665 17.6457 -232.172 17.6457 -243.504 GPRESSURE: 727650 -423.594 41.4635 -302.009 215.921 -129.269 -19.7647 -283.893 -85.0634 -174.17 PRESSAVG: 727650 70.6226 11.1074 -48.1918 11.1074 112.121 -66.4736 -48.1918 -66.4736 -93.0007 GPRESSAVG: 727650 71.9608 6.49745 -53.4825 12.8479 108.557 -66.8904 -29.951 -61.4688 -86.7936 ENERGY: 727650 2868.3025 12460.6148 6529.3918 259.7117 -120754.5339 1339.3915 0.0000 0.0000 31856.9120 -65440.2095 310.2178 -65218.7904 -65219.2953 310.6740 -281.2516 -242.3440 460550.5575 29.9143 31.2414 PRESSURE: 727700 -196.475 -137.561 377.719 -137.561 -97.8379 -23.8373 377.719 -23.8373 -158.708 GPRESSURE: 727700 -134.223 -91.7044 334.434 -215.545 -244.187 -53.2649 210.44 110.208 -63.9586 PRESSAVG: 727700 -14.9593 -20.6466 34.9228 -20.6466 33.4468 -34.2211 34.9228 -34.2211 -77.8191 GPRESSAVG: 727700 -14.9675 -29.163 35.8201 -7.73661 30.4409 -34.5 24.3285 -40.5022 -76.39 ENERGY: 727700 2973.6263 12382.5709 6490.0122 260.9688 -120782.6665 1280.1434 0.0000 0.0000 31996.8705 -65398.4743 311.5807 -65175.7493 -65179.8012 310.7138 -151.0069 -147.4562 460487.3826 -19.7772 -20.3055 PRESSURE: 727750 151.106 -45.0319 231.979 -45.0319 -122.12 -230.101 231.979 -230.101 181.929 GPRESSURE: 727750 159.119 -145.702 242.057 -70.2794 -50.5947 -80.265 264.172 -238.896 136.894 PRESSAVG: 727750 -3.25343 43.9693 79.7163 43.9693 -29.8975 -73.7408 79.7163 -73.7408 18.0114 GPRESSAVG: 727750 -9.38833 58.8581 93.3935 34.6027 -21.3997 -66.6369 79.1381 -62.4613 13.0411 ENERGY: 727750 2907.1706 12464.8756 6526.7402 253.2324 -120832.4820 1371.3386 0.0000 0.0000 31837.4702 -65471.6545 310.0285 -65246.4771 -65261.3430 310.0565 70.3051 81.8062 460074.6819 -5.0465 -5.9157 PRESSURE: 727800 165.285 23.9114 192.686 23.9114 188 30.0985 192.686 30.0985 133.52 GPRESSURE: 727800 364.608 -87.0352 114.68 82.3502 87.9179 58.9562 63.8764 155.754 159.369 PRESSAVG: 727800 -10.7249 89.6965 -7.45875 89.6965 -53.7569 7.42679 -7.45875 7.42679 -35.6203 GPRESSAVG: 727800 -1.6421 71.3628 -26.5953 95.9057 -57.9749 8.36685 -7.85874 7.39369 -39.9983 ENERGY: 727800 2904.1457 12489.2908 6539.7073 254.6741 -121080.3929 1506.6420 0.0000 0.0000 32114.3117 -65271.6213 312.7244 -65051.3345 -65046.3050 311.1378 162.2684 203.9649 459675.9031 -33.3674 -33.2051 PRESSURE: 727850 -69.6471 86.0465 -220.681 86.0465 -265.238 114.119 -220.681 114.119 -447.688 GPRESSURE: 727850 -119.638 162.654 -185.749 142.516 -168.445 65.786 -195.916 233.596 -462.129 PRESSAVG: 727850 64.188 39.0386 -42.8304 39.0386 -64.7343 27.7158 -42.8304 27.7158 8.72687 GPRESSAVG: 727850 48.895 49.9859 -27.9112 40.1587 -58.322 17.6209 -36.0994 25.2247 15.975 ENERGY: 727850 2996.2278 12462.4392 6580.6740 258.0800 -120940.4892 1490.1488 0.0000 0.0000 32030.0125 -65122.9069 311.9035 -64900.6826 -64902.1977 312.0936 -260.8578 -250.0709 460712.9929 2.7269 2.1827 PRESSURE: 727900 -184.378 -12.6975 186.782 -12.6975 605.987 -127.286 186.782 -127.286 -137.308 GPRESSURE: 727900 -61.2972 -37.8032 73.884 -54.229 565.765 -131.079 139.555 -40.1166 -116.789 PRESSAVG: 727900 -39.8895 5.93936 103.772 5.93936 10.3659 -10.6118 103.772 -10.6118 84.8238 GPRESSAVG: 727900 -33.7421 6.18665 106.394 17.5421 5.50587 -8.8522 94.5595 -16.6426 85.5266 ENERGY: 727900 2935.3277 12368.2740 6585.5764 269.9830 -120621.5842 1532.3307 0.0000 0.0000 31768.4995 -65161.5930 309.3569 -64935.1371 -64947.2533 310.4529 94.7669 129.2263 461103.2244 18.4334 19.0968 PRESSURE: 727950 276.656 276.924 -121.545 276.924 -60.477 31.9794 -121.545 31.9794 12.0205 GPRESSURE: 727950 300.067 348.836 -114.648 179.689 33.7664 -49.0348 -139.522 25.363 -28.5174 PRESSAVG: 727950 -95.5208 41.583 -15.8599 41.583 -2.08994 -52.6999 -15.8599 -52.6999 -142.745 GPRESSAVG: 727950 -91.2435 29.1781 -17.9722 30.4173 -7.20874 -42.2872 -13.8981 -49.4317 -140.701 ENERGY: 727950 2874.7993 12467.5495 6545.7165 270.6718 -120911.7997 1528.9855 0.0000 0.0000 32026.6236 -65197.4534 311.8705 -64977.7621 -64965.3716 311.4526 76.0665 101.7721 460200.2736 -80.1186 -79.7177 WRITING COORDINATES TO DCD FILE AT STEP 728000 WRITING COORDINATES TO RESTART FILE AT STEP 728000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 728000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 728000 -635.723 -237.17 77.6137 -237.17 9.17841 -325.274 77.6137 -325.274 271.258 GPRESSURE: 728000 -605.097 -119.964 -91.9136 -68.2654 -31.8884 -287.264 63.5886 -218.245 308.4 PRESSAVG: 728000 131.273 -31.7076 39.2959 -31.7076 -23.8104 -141.886 39.2959 -141.886 38.2664 GPRESSAVG: 728000 123.349 -22.6484 39.8083 -30.99 -20.4123 -144.829 37.5979 -138.578 42.9067 TIMING: 728000 CPU: 6397.89, 0.0286476/step Wall: 6397.89, 0.0286476/step, 0.190984 hours remaining, 81724 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: 728000 2916.8044 12499.1912 6506.1244 266.7357 -120395.0154 1118.6009 0.0000 0.0000 31903.1960 -65184.3629 310.6685 -64967.6115 -64944.3863 311.4450 -118.4287 -109.5286 460422.0707 48.5765 48.6146 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 728000 PRESSURE: 728050 77.5018 233.444 192.545 233.444 -206.91 72.8507 192.545 72.8507 101.391 GPRESSURE: 728050 183.667 271.873 58.4502 3.07124 -116.576 21.3138 167.789 125.647 38.9727 PRESSAVG: 728050 -62.8123 -0.570746 85.6323 -0.570746 0.583013 -66.2766 85.6323 -66.2766 23.4543 GPRESSAVG: 728050 -57.5835 -5.07222 84.2292 -1.9826 -3.20753 -76.2321 76.7061 -71.3193 15.4637 ENERGY: 728050 2871.9895 12432.4673 6512.2557 266.1797 -120596.3892 1264.8623 0.0000 0.0000 32043.0588 -65205.5759 312.0305 -64982.1983 -64986.9793 311.8195 -9.3391 35.3545 459076.1029 -12.9250 -15.1091 PRESSURE: 728100 338.515 -293.917 47.5824 -293.917 16.2953 143.202 47.5824 143.202 114.481 GPRESSURE: 728100 381.415 -330.643 -27.2373 -185.564 54.8012 106.2 166.279 84.9762 88.1175 PRESSAVG: 728100 12.5964 -47.5544 68.8198 -47.5544 3.84867 169.929 68.8198 169.929 -64.1219 GPRESSAVG: 728100 10.1459 -36.6022 68.2032 -42.2656 9.83703 178.377 65.272 173.803 -60.4406 ENERGY: 728100 2843.2564 12510.8962 6515.7480 270.8503 -120623.9960 1354.8252 0.0000 0.0000 31940.0595 -65188.3603 311.0275 -64969.7947 -64956.3194 311.2296 156.4307 174.7780 459482.9670 -15.8923 -13.4859 PRESSURE: 728150 -128.36 85.0859 40.4272 85.0859 -11.6978 150.712 40.4272 150.712 11.9197 GPRESSURE: 728150 -171.67 71.0604 51.5625 134.825 32.8358 127.793 170.174 77.0824 72.669 PRESSAVG: 728150 39.3346 45.1984 67.8641 45.1984 -46.6972 12.8852 67.8641 12.8852 111.526 GPRESSAVG: 728150 36.2509 40.4999 63.1681 51.6906 -43.9759 9.88957 74.3796 13.921 114.132 ENERGY: 728150 2845.9041 12362.2200 6546.0896 286.9904 -120697.0593 1249.5403 0.0000 0.0000 32086.6553 -65319.6596 312.4550 -65100.3464 -65090.3170 311.4817 -42.7128 -22.0550 459293.5662 34.7213 35.4691 PRESSURE: 728200 -221.837 -123.121 176.375 -123.121 -72.3198 -51.1884 176.375 -51.1884 -415.877 GPRESSURE: 728200 -273.271 -266.172 243.236 1.85507 61.6529 62.2921 208.178 -68.6984 -422.517 PRESSAVG: 728200 -7.24336 -31.4335 126.482 -31.4335 53.9173 83.2924 126.482 83.2924 -31.6499 GPRESSAVG: 728200 -8.68221 -39.3817 135.371 -29.5474 53.6317 82.752 130.22 89.2763 -34.4554 ENERGY: 728200 2895.6597 12479.8394 6533.5049 251.8853 -120849.9579 1341.7626 0.0000 0.0000 32026.9676 -65320.3383 311.8738 -65097.7326 -65105.1204 310.7821 -236.6777 -211.3785 458729.5771 5.0080 3.4980 PRESSURE: 728250 266.544 422.223 201 422.223 427.721 -130.515 201 -130.515 -73.395 GPRESSURE: 728250 213.062 395.514 350.928 281.08 487.793 -220.003 306.701 -80.2684 -5.43641 PRESSAVG: 728250 -15.0596 50.1311 -24.3772 50.1311 15.7292 -23.4193 -24.3772 -23.4193 -14.5522 GPRESSAVG: 728250 -15.8498 58.0641 -20.4465 42.4791 14.0055 -22.6407 -28.6455 -17.2107 -17.6964 ENERGY: 728250 2852.0323 12502.1038 6580.1554 277.5261 -120784.1380 1433.8101 0.0000 0.0000 31945.4190 -65193.0913 311.0797 -64970.9348 -64979.1259 311.7422 206.9568 231.8063 459311.0698 -4.6276 -6.5136 PRESSURE: 728300 -114.007 -202.349 -14.5266 -202.349 83.066 -378.597 -14.5266 -378.597 368.363 GPRESSURE: 728300 -228.249 -182.337 -78.8599 -355.583 223.614 -475.658 102.265 -265.573 405.659 PRESSAVG: 728300 39.4979 13.3649 47.1389 13.3649 18.7836 -135.854 47.1389 -135.854 -78.5197 GPRESSAVG: 728300 40.5045 12.8079 40.5158 27.6718 19.8608 -140.122 53.4039 -145.36 -77.9383 ENERGY: 728300 2865.2898 12402.7514 6564.2620 253.2113 -120513.7916 1572.9424 0.0000 0.0000 31557.7014 -65297.6332 307.3042 -65074.1219 -65083.8450 310.6289 112.4739 133.6750 459865.0532 -6.7461 -5.8576 PRESSURE: 728350 -315.746 -181.676 -133.34 -181.676 166.579 104.411 -133.34 104.411 -213.949 GPRESSURE: 728350 -261.339 -82.8047 -99.2541 -140.302 105.735 154.289 -125.486 72.1941 -167.283 PRESSAVG: 728350 -8.72962 38.4988 99.8613 38.4988 47.5047 13.8964 99.8613 13.8964 76.328 GPRESSAVG: 728350 -19.4895 51.8747 106.477 34.7473 57.7466 13.3043 91.0937 14.153 76.0603 ENERGY: 728350 2918.4280 12335.8016 6538.0693 265.1899 -120783.1603 1519.6447 0.0000 0.0000 31804.7542 -65401.2727 309.7099 -65182.1414 -65177.5104 310.1124 -121.0385 -107.6290 460042.9053 38.3677 38.1058 PRESSURE: 728400 -243.47 21.9881 292.838 21.9881 -42.397 91.3998 292.838 91.3998 -225.181 GPRESSURE: 728400 -173.626 -34.7904 350.738 73.4449 17.372 -31.5545 278.756 42.6646 -272.807 PRESSAVG: 728400 98.662 54.8859 69.0299 54.8859 68.2111 -109.436 69.0299 -109.436 9.77503 GPRESSAVG: 728400 110.354 52.685 70.8147 59.8291 62.2796 -100.196 48.6225 -113.174 7.27218 ENERGY: 728400 2884.2394 12357.7219 6526.7018 265.3651 -120735.9371 1458.1812 0.0000 0.0000 31905.8103 -65337.9173 310.6940 -65117.1765 -65122.1458 310.7234 -170.3492 -143.0203 460666.0298 58.8827 59.9686 PRESSURE: 728450 -211.52 -108.947 36.0131 -108.947 778.486 18.8139 36.0131 18.8139 408.679 GPRESSURE: 728450 -149.938 -129.823 -12.211 -58.5211 786.09 53.2799 66.1407 -40.6392 503.886 PRESSAVG: 728450 -51.2489 -93.4331 -34.1994 -93.4331 -32.4786 89.7369 -34.1994 89.7369 26.0755 GPRESSAVG: 728450 -59.887 -98.1449 -44.9784 -96.5997 -23.687 84.0433 -14.5625 93.6499 28.8575 ENERGY: 728450 2813.7894 12511.6948 6529.3147 262.0138 -120979.1897 1649.8461 0.0000 0.0000 31953.3081 -65259.2230 311.1565 -65041.9149 -65032.3803 311.1468 325.2151 380.0124 460373.7243 -19.2173 -18.2388 PRESSURE: 728500 245.774 -86.2383 -69.2392 -86.2383 141.492 186.844 -69.2392 186.844 57.3863 GPRESSURE: 728500 309.378 15.2576 -272.228 -137.652 127.924 220.6 79.9357 113.24 124.018 PRESSAVG: 728500 8.85855 -78.9076 74.3634 -78.9076 110.081 -65.1683 74.3634 -65.1683 -76.8809 GPRESSAVG: 728500 12.5523 -78.2179 77.2624 -86.982 93.779 -62.8736 68.2708 -63.5117 -67.1215 TIMING: 728500 CPU: 6412.15, 0.0285089/step Wall: 6412.15, 0.0285089/step, 0.1861 hours remaining, 81679 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: 728500 2884.2686 12565.9552 6570.1618 240.1123 -120946.9230 1495.6553 0.0000 0.0000 32023.9098 -65166.8600 311.8440 -64947.2121 -64943.8547 311.0300 148.2174 187.1065 458884.4841 14.0196 13.0699 PRESSURE: 728550 302.807 170.601 145.067 170.601 193.248 -3.53762 145.067 -3.53762 51.9986 GPRESSURE: 728550 355.451 109.754 243.167 149.466 193.379 2.95316 75.5822 -34.9115 31.0105 PRESSAVG: 728550 18.2247 -8.69339 -78.9637 -8.69339 -17.9667 -27.5182 -78.9637 -27.5182 -67.256 GPRESSAVG: 728550 14.4013 -5.21135 -83.2946 -4.1069 -8.18121 -26.757 -80.8025 -35.9619 -71.6572 ENERGY: 728550 2893.1137 12566.8181 6507.8070 241.8440 -120919.1445 1563.2158 0.0000 0.0000 31878.2471 -65268.0988 310.4256 -65043.7373 -65053.9851 311.4792 182.6846 193.2800 458491.0613 -22.3327 -21.8124 PRESSURE: 728600 148.062 172.267 -173.027 172.267 17.967 -91.1546 -173.027 -91.1546 -150.269 GPRESSURE: 728600 225.13 238.616 -303.713 38.2807 5.09768 -47.9176 -7.46654 -99.3561 -134.672 PRESSAVG: 728600 11.0847 -27.8486 91.1645 -27.8486 60.4085 34.9926 91.1645 34.9926 -32.0019 GPRESSAVG: 728600 16.9611 -26.9339 91.4258 -30.0971 52.5177 26.7903 90.8102 40.1586 -29.5923 ENERGY: 728600 2844.0681 12447.2239 6583.9988 251.7331 -120917.4467 1503.0333 0.0000 0.0000 31963.5130 -65323.8765 311.2559 -65102.7254 -65100.3216 310.3763 5.2530 31.8519 459201.3711 13.1638 13.2955 PRESSURE: 728650 275.327 410.917 173.164 410.917 -95.6239 -44.6228 173.164 -44.6228 83.103 GPRESSURE: 728650 268.53 288.088 -23.6645 431.424 -102.989 -122.584 82.9599 31.217 171.473 PRESSAVG: 728650 35.6427 28.1826 -36.8224 28.1826 19.8056 -125.831 -36.8224 -125.831 28.0025 GPRESSAVG: 728650 37.93 31.3216 -50.9264 23.1724 22.0547 -126.327 -34.7649 -124.678 30.2041 ENERGY: 728650 2945.3263 12438.8553 6537.2867 261.5663 -120992.8684 1706.8511 0.0000 0.0000 31834.0450 -65268.9379 309.9952 -65042.8010 -65061.6360 311.2225 87.6022 112.3379 459350.7168 27.8169 30.0629 PRESSURE: 728700 -540.173 2.82457 -8.06805 2.82457 109.552 -66.6118 -8.06805 -66.6118 328.964 GPRESSURE: 728700 -581.384 -15.0706 -36.9593 29.8554 159.402 -56.086 8.28948 -149.386 374.21 PRESSAVG: 728700 -121.217 0.392155 10.1585 0.392155 -43.4134 -102.22 10.1585 -102.22 -64.2956 GPRESSAVG: 728700 -122.884 1.73011 27.8327 1.23998 -45.2257 -100.639 -1.49438 -95.1907 -61.6494 ENERGY: 728700 2912.0022 12318.8278 6545.5672 251.2829 -120783.9374 1404.9047 0.0000 0.0000 32117.9100 -65233.4425 312.7594 -65011.6781 -65009.6909 311.3004 -33.8858 -15.9241 459053.1131 -76.3086 -76.5865 PRESSURE: 728750 183.138 13.6782 185.395 13.6782 -175.318 -31.2588 185.395 -31.2588 -318.183 GPRESSURE: 728750 111.252 -43.9477 96.2675 68.1883 -140.057 -62.0094 419.31 -68.3626 -195.719 PRESSAVG: 728750 36.3137 123.469 92.0652 123.469 -10.1304 26.8847 92.0652 26.8847 118.197 GPRESSAVG: 728750 37.6065 124.643 81.231 130.015 -5.04185 27.6687 108.81 7.21974 113.955 ENERGY: 728750 2914.4785 12562.9376 6506.5857 266.5051 -120783.6792 1469.5430 0.0000 0.0000 31874.2929 -65189.3364 310.3871 -64966.5581 -64968.4550 311.2914 -103.4542 -74.8414 459154.7849 48.1267 48.8398 PRESSURE: 728800 -481.692 -186.86 139.984 -186.86 104.048 249.284 139.984 249.284 104.732 GPRESSURE: 728800 -382.628 -175.017 207.014 -42.45 156.827 248.254 245.442 95.1053 10.5121 PRESSAVG: 728800 -43.9535 1.32185 -35.7419 1.32185 -67.8135 -38.6095 -35.7419 -38.6095 -56.0814 GPRESSAVG: 728800 -37.5883 -4.19962 -34.1479 -5.33428 -70.8247 -34.7505 -35.4257 -38.1371 -66.2074 ENERGY: 728800 2847.0582 12644.3283 6541.0367 273.3149 -120415.6993 1202.4707 0.0000 0.0000 31919.6333 -64987.8573 310.8286 -64763.2463 -64771.8501 311.7845 -90.9707 -71.7628 459396.7614 -55.9495 -58.2068 PRESSURE: 728850 290.121 -362.37 24.3248 -362.37 104.24 291.113 24.3248 291.113 -305.05 GPRESSURE: 728850 319.153 -314.429 39.6209 -213.923 134.294 199.407 -37.7956 276.845 -277.241 PRESSAVG: 728850 84.895 -56.2521 59.6239 -56.2521 145.525 28.5124 59.6239 28.5124 -24.1573 GPRESSAVG: 728850 68.104 -42.9995 60.2805 -50.6916 144.145 28.716 59.4359 26.2296 -16.6682 ENERGY: 728850 2930.5652 12564.3472 6529.6094 253.7973 -120838.1559 1498.9350 0.0000 0.0000 31998.5382 -65062.3635 311.5970 -64837.9474 -64840.0081 312.5513 29.7703 58.7351 459278.6373 68.7543 65.1936 PRESSURE: 728900 127.922 -54.3508 187.914 -54.3508 -100.542 127.044 187.914 127.044 -85.0507 GPRESSURE: 728900 180.535 -124.562 196.134 -107.074 12.1977 137.327 327.833 53.1469 -190.282 PRESSAVG: 728900 67.0858 20.1294 91.2534 20.1294 -77.7968 98.5078 91.2534 98.5078 -40.2094 GPRESSAVG: 728900 73.8973 26.3949 102.569 10.0203 -81.9187 103.039 87.9714 111.467 -42.5494 ENERGY: 728900 2902.7771 12585.8188 6556.9548 231.8887 -120648.0083 1233.3480 0.0000 0.0000 32114.1092 -65023.1117 312.7224 -64802.4774 -64790.0573 312.5248 -19.2234 0.8170 459575.0273 -16.9734 -16.8569 PRESSURE: 728950 -150.16 257.512 -283.575 257.512 -245.117 -92.2608 -283.575 -92.2608 -149.292 GPRESSURE: 728950 -88.8032 309.686 -417.183 180.467 -297.711 -104.706 -163.198 -98.1691 -145.771 PRESSAVG: 728950 20.7524 18.6455 -50.2208 18.6455 -47.7696 -99.3842 -50.2208 -99.3842 2.72024 GPRESSAVG: 728950 28.6159 14.6357 -57.074 20.9915 -53.0469 -105.849 -42.9366 -105.677 5.64077 ENERGY: 728950 2939.8171 12478.6029 6510.5340 276.4474 -120671.0456 1359.2091 0.0000 0.0000 32054.6322 -65051.8027 312.1432 -64833.3410 -64813.3421 312.8607 -181.5231 -177.4282 458592.4363 -8.0990 -6.2634 WRITING COORDINATES TO DCD FILE AT STEP 729000 WRITING COORDINATES TO RESTART FILE AT STEP 729000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 729000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 729000 429.538 113.424 -90.2851 113.424 -224.529 54.4363 -90.2851 54.4363 -32.1497 GPRESSURE: 729000 192.465 176.938 -203.861 383.5 -175.326 -31.0463 -48.5525 -0.0211096 185.869 PRESSAVG: 729000 10.0046 50.2982 -91.3727 50.2982 -22.9345 -24.4792 -91.3727 -24.4792 8.06334 GPRESSAVG: 729000 3.24911 51.675 -76.0462 52.5308 -22.6106 -19.2086 -99.0898 -32.8112 7.05873 TIMING: 729000 CPU: 6426.39, 0.0284902/step Wall: 6426.39, 0.0284902/step, 0.182021 hours remaining, 81791 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: 729000 2953.8815 12601.2005 6496.4955 247.6987 -120670.7874 1376.0073 0.0000 0.0000 31864.7789 -65130.7249 310.2944 -64906.9938 -64903.7950 311.5086 57.6198 67.6694 458638.6814 -1.6222 -4.1009 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 729000 PRESSURE: 729050 -171.157 109.218 108.948 109.218 173.036 23.3322 108.948 23.3322 -403.443 GPRESSURE: 729050 -50.8221 -34.4475 17.4021 73.9239 98.6164 -41.7581 69.0181 -38.6622 -358.484 PRESSAVG: 729050 -15.15 12.1341 21.4559 12.1341 81.8459 55.1822 21.4559 55.1822 0.0759472 GPRESSAVG: 729050 -23.2789 10.9619 9.53447 6.39384 87.4755 51.6977 32.6549 60.2853 -1.21043 ENERGY: 729050 2893.7210 12678.4692 6499.7604 261.3913 -120541.5070 1155.6933 0.0000 0.0000 31877.5663 -65174.9054 310.4190 -64953.4351 -64945.2486 310.8248 -133.8545 -103.5632 458803.7506 22.2573 20.9954 PRESSURE: 729100 544.31 64.0565 -142.978 64.0565 456.21 -102.302 -142.978 -102.302 -214.2 GPRESSURE: 729100 563.663 -115.816 -176.826 -168.221 500.555 -148.034 -132.747 -134.455 -197.413 PRESSAVG: 729100 107.718 -34.141 13.4528 -34.141 64.0473 -105.01 13.4528 -105.01 -48.7839 GPRESSAVG: 729100 114.092 -41.9002 17.2492 -32.5644 58.1563 -109.598 0.333327 -102.435 -41.6874 ENERGY: 729100 2856.5570 12486.2851 6546.4389 270.2893 -120928.8137 1535.8006 0.0000 0.0000 32037.1828 -65196.2601 311.9733 -64970.6559 -64978.2233 311.6622 262.1063 288.9347 457784.3613 40.9937 43.5201 PRESSURE: 729150 -272.957 105.406 369.998 105.406 -487.955 43.9193 369.998 43.9193 4.86494 GPRESSURE: 729150 -236.785 291.543 260.292 159.082 -330.321 43.2576 276.877 87.6667 -132.655 PRESSAVG: 729150 -82.0322 -102.771 -128.856 -102.771 59.5604 -25.7341 -128.856 -25.7341 68.398 GPRESSAVG: 729150 -82.8057 -104.953 -139.773 -107.194 59.9318 -31.5345 -119.067 -18.799 67.1336 ENERGY: 729150 2844.3722 12484.5799 6499.7203 274.8379 -120647.0984 1285.7638 0.0000 0.0000 32062.6678 -65195.1565 312.2215 -64980.3940 -64950.7618 311.8624 -252.0157 -233.2537 458646.4570 15.3087 14.7532 PRESSURE: 729200 -134.758 -244.787 28.6183 -244.787 -224.99 -111.187 28.6183 -111.187 419.933 GPRESSURE: 729200 -61.5524 -327.139 -35.7839 -106.609 -164.13 77.186 63.4742 -93.3002 377.749 PRESSAVG: 729200 22.2342 -85.4971 -32.6557 -85.4971 -18.5033 67.6547 -32.6557 67.6547 9.54189 GPRESSAVG: 729200 17.8588 -89.5329 -35.3804 -91.6468 -7.0354 74.3075 -31.1711 58.3712 7.05025 ENERGY: 729200 2901.4759 12564.3814 6473.8407 248.8757 -120901.7408 1490.2129 0.0000 0.0000 32109.8411 -65113.1131 312.6808 -64891.4771 -64889.8332 311.2625 20.0616 50.6891 458272.7538 4.4242 5.9579 PRESSURE: 729250 -118.857 262.594 -176.58 262.594 127.966 -151.93 -176.58 -151.93 47.1509 GPRESSURE: 729250 -70.7467 387.433 -158.978 330.133 61.0013 -213.609 -222.024 -159.274 132.325 PRESSAVG: 729250 -0.0142042 -72.7319 14.9465 -72.7319 -11.232 22.3291 14.9465 22.3291 -68.6573 GPRESSAVG: 729250 9.8222 -63.5878 10.2181 -73.4515 -18.9505 33.3302 6.76452 21.2915 -71.7857 ENERGY: 729250 2883.3705 12515.4652 6503.8901 269.5924 -120368.0611 1024.5047 0.0000 0.0000 32092.1155 -65079.1227 312.5082 -64853.8382 -64867.2888 312.1213 18.7535 40.8600 459205.7388 -26.6345 -26.9713 PRESSURE: 729300 -666.501 -71.5984 -149.464 -71.5984 -667.627 225.585 -149.464 225.585 25.1238 GPRESSURE: 729300 -685.158 32.0712 -243.775 -71.3619 -591.25 162.676 -22.8274 303.297 -1.54809 PRESSAVG: 729300 -46.8251 -61.9369 -97.301 -61.9369 -48.7349 -7.58814 -97.301 -7.58814 49.4946 GPRESSAVG: 729300 -45.4159 -68.608 -79.0283 -53.4682 -47.6445 -9.50885 -98.1646 -16.4732 46.7549 ENERGY: 729300 2911.1947 12644.2531 6491.4700 270.2391 -120376.7329 1134.2328 0.0000 0.0000 31925.1247 -65000.2184 310.8821 -64775.3738 -64784.9210 311.8749 -436.3345 -425.9855 458718.8985 -15.3552 -15.4352 PRESSURE: 729350 363.92 43.3091 237.289 43.3091 240.674 154.184 237.289 154.184 143.081 GPRESSURE: 729350 480.261 109.602 250.655 163.673 163.359 167.475 228.807 235.196 213.359 PRESSAVG: 729350 18.9844 33.0315 1.90766 33.0315 63.06 154.724 1.90766 154.724 -36.2805 GPRESSAVG: 729350 18.2057 30.5828 1.50515 13.6377 69.4554 156.69 -18.3509 160.399 -38.2711 ENERGY: 729350 2878.3611 12465.3399 6489.6478 266.4909 -120491.0199 1347.7347 0.0000 0.0000 32001.0274 -65042.4181 311.6212 -64816.3116 -64827.7488 311.7181 249.2251 285.6597 457741.3148 15.2547 16.4633 PRESSURE: 729400 88.9556 20.0827 -178.894 20.0827 -73.1717 222.273 -178.894 222.273 194.821 GPRESSURE: 729400 165.118 71.3428 -278.645 -81.2938 -146.242 237.431 -84.3858 323.16 270.512 PRESSAVG: 729400 17.0384 23.1543 6.21703 23.1543 -12.1849 121.508 6.21703 121.508 -50.6517 GPRESSAVG: 729400 23.6419 25.742 0.955009 43.7059 -18.1677 122.144 22.2155 127.57 -43.4386 ENERGY: 729400 2931.8503 12610.2138 6499.0708 273.0904 -120635.2451 1312.5067 0.0000 0.0000 32039.1591 -64969.3541 311.9925 -64745.7214 -64747.5425 312.3064 70.2017 96.4628 457511.6614 -15.2661 -12.6548 PRESSURE: 729450 -195.64 202.919 146.06 202.919 8.97039 -159.186 146.06 -159.186 101.261 GPRESSURE: 729450 -164.086 190.905 253.355 298.586 -17.9749 -90.9015 175.312 -80.8588 151.337 PRESSAVG: 729450 29.8167 45.3064 -3.13802 45.3064 23.6989 -84.6261 -3.13802 -84.6261 77.5489 GPRESSAVG: 729450 24.3835 43.097 -4.96553 33.9039 29.5427 -80.6506 -8.14496 -82.5118 84.0256 ENERGY: 729450 2879.5290 12386.3194 6542.5739 242.4346 -120300.9360 1075.5577 0.0000 0.0000 32161.4338 -65013.0877 313.1832 -64789.9433 -64790.1597 311.8518 -28.4695 -10.2414 458016.2875 43.6881 45.9839 PRESSURE: 729500 -345.307 -302.06 220.134 -302.06 -301.794 -160.573 220.134 -160.573 233.469 GPRESSURE: 729500 -352.829 -285.373 213.607 -165.507 -213.143 -60.2856 206.943 -183.202 244.363 PRESSAVG: 729500 -123.538 9.36209 57.5766 9.36209 -38.9194 60.0188 57.5766 60.0188 20.4627 GPRESSAVG: 729500 -122.187 13.0141 60.7645 14.3743 -37.5258 65.647 54.1522 64.9589 14.7086 TIMING: 729500 CPU: 6440.53, 0.0282823/step Wall: 6440.53, 0.0282823/step, 0.176764 hours remaining, 81684 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: 729500 2834.7449 12619.2196 6491.7520 244.4969 -120705.9156 1302.4535 0.0000 0.0000 32033.5494 -65179.6993 311.9379 -64957.4139 -64953.9575 312.3253 -137.8773 -107.2031 456423.5357 -47.3317 -48.3348 PRESSURE: 729550 228.723 102.605 -30.1143 102.605 40.4522 128.157 -30.1143 128.157 148.492 GPRESSURE: 729550 224.782 65.7957 125.313 40.2156 123.067 69.2588 -13.6049 245.701 145.951 PRESSAVG: 729550 37.924 10.6512 124.682 10.6512 -4.5202 -18.6607 124.682 -18.6607 16.2023 GPRESSAVG: 729550 39.179 10.1623 112.452 3.53805 -5.15367 -33.468 124.474 -12.846 11.9869 ENERGY: 729550 2878.4400 12509.3348 6542.4002 263.1562 -120877.4838 1485.7829 0.0000 0.0000 32039.5734 -65158.7964 311.9966 -64932.6328 -64946.9100 311.7271 139.2223 164.6002 457340.9366 16.5354 15.3374 PRESSURE: 729600 81.9861 247.537 -51.2967 247.537 -106.182 -51.6992 -51.2967 -51.6992 -249.766 GPRESSURE: 729600 129.784 196.024 35.2161 358.809 -143.529 -34.9595 62.3634 -117.351 -235.619 PRESSAVG: 729600 9.45566 104.957 54.7077 104.957 -74.4429 4.97129 54.7077 4.97129 42.4202 GPRESSAVG: 729600 8.49544 95.6074 64.1582 104.272 -71.969 -2.2486 58.9729 1.5533 42.9478 ENERGY: 729600 2947.4704 12505.4878 6562.0335 252.4897 -120611.4768 1188.0053 0.0000 0.0000 32071.2101 -65084.7799 312.3046 -64864.5060 -64856.4849 312.6942 -91.3205 -83.1216 457855.2492 -7.5223 -6.8419 PRESSURE: 729650 104.891 -38.032 53.5209 -38.032 133.654 141.794 53.5209 141.794 300.392 GPRESSURE: 729650 78.8756 -97.9055 49.7196 -118.995 106.774 112.7 -120.838 150.882 417.936 PRESSAVG: 729650 -30.6293 116.192 58.7028 116.192 -24.9079 156.858 58.7028 156.858 -62.102 GPRESSAVG: 729650 -27.8555 128.053 58.5923 113.738 -19.3238 171.428 68.9973 160.651 -60.0381 ENERGY: 729650 2795.1138 12481.2729 6528.0931 260.1444 -120419.5747 1306.1114 0.0000 0.0000 31960.2324 -65088.6067 311.2240 -64872.1218 -64852.9603 311.4646 179.6455 201.1953 458513.3655 -39.2131 -35.7391 PRESSURE: 729700 -111.739 -141.835 183.04 -141.835 -334.302 35.4266 183.04 35.4266 254.518 GPRESSURE: 729700 -82.8668 -166.603 165.645 -135.98 -307.946 76.5681 119.236 93.442 298.383 PRESSAVG: 729700 -38.7864 58.8493 80.8288 58.8493 -55.5436 -30.8971 80.8288 -30.8971 8.55107 GPRESSAVG: 729700 -39.9144 57.1803 77.7347 46.7004 -55.7122 -38.2972 85.654 -20.2936 8.35513 ENERGY: 729700 2852.9761 12535.6852 6571.3774 236.3033 -120283.7392 1176.7294 0.0000 0.0000 31758.1335 -65152.5343 309.2560 -64927.5226 -64941.6100 310.9018 -63.8413 -30.8097 458447.0788 -28.5930 -29.0905 PRESSURE: 729750 -31.7334 369.688 -18.0203 369.688 -238.37 105.989 -18.0203 105.989 235.596 GPRESSURE: 729750 68.8538 473.807 69.7225 388.984 -221.686 89.5693 -68.0566 -12.1029 218.011 PRESSAVG: 729750 -68.157 134.786 -53.1436 134.786 12.4484 -37.9812 -53.1436 -37.9812 -15.275 GPRESSAVG: 729750 -60.4276 143.268 -57.486 142.145 8.52959 -41.9685 -49.5663 -41.7913 -20.8878 ENERGY: 729750 2853.6943 12402.0614 6603.0379 263.6620 -120693.6417 1373.2826 0.0000 0.0000 32047.9191 -65149.9845 312.0778 -64927.0575 -64934.3957 311.3831 -11.5027 21.7264 457007.3464 -23.6612 -24.2619 PRESSURE: 729800 532.656 -39.4088 218.234 -39.4088 530.399 102.432 218.234 102.432 79.206 GPRESSURE: 729800 531.118 -116.82 124.441 -174.286 515.705 81.4265 136.311 70.3151 205.654 PRESSAVG: 729800 136.531 -3.76575 46.7339 -3.76575 109.492 -1.99426 46.7339 -1.99426 44.7798 GPRESSAVG: 729800 126.814 -10.1749 55.2459 6.31499 104.289 10.586 33.0284 -8.1249 53.0997 ENERGY: 729800 2908.3770 12460.9838 6521.3718 262.6913 -120267.4194 1231.6985 0.0000 0.0000 31933.5871 -64948.7100 310.9645 -64730.9152 -64721.0650 311.6913 380.7539 417.4923 457666.8446 96.9344 94.7345 PRESSURE: 729850 -429.099 98.4526 355.242 98.4526 -465.952 16.0904 355.242 16.0904 -335.269 GPRESSURE: 729850 -453.179 72.7554 429.595 -91.358 -467.243 4.64687 325.749 19.4669 -197.954 PRESSAVG: 729850 -13.0541 169.718 109.3 169.718 -41.4346 11.4358 109.3 11.4358 -7.88017 GPRESSAVG: 729850 -11.9869 161.325 107.811 167.05 -39.3616 12.41 112.381 12.6521 -7.66955 ENERGY: 729850 2924.8254 12473.0584 6519.0108 273.3626 -120115.4235 963.4469 0.0000 0.0000 31932.5471 -65029.1722 310.9544 -64812.5636 -64793.1141 311.3388 -410.1067 -372.7918 459629.5770 -20.7896 -19.6727 PRESSURE: 729900 315.635 -51.6615 -15.4108 -51.6615 240.072 -267.037 -15.4108 -267.037 12.8567 GPRESSURE: 729900 324.895 37.1416 5.3677 45.6062 178.182 -329.118 81.7971 -217.142 127.047 PRESSAVG: 729900 -39.3687 8.52881 99.9444 8.52881 106.837 -68.1699 99.9444 -68.1699 78.2852 GPRESSAVG: 729900 -43.3071 22.9158 97.412 15.4193 106.19 -72.109 100.957 -73.8657 71.4898 ENERGY: 729900 2884.5283 12433.3366 6559.9455 255.3805 -120548.6559 1346.5896 0.0000 0.0000 31892.6334 -65176.2421 310.5657 -64955.6186 -64954.5514 311.3987 189.5213 210.0417 458682.0348 48.5845 44.7910 PRESSURE: 729950 -263.89 -0.75656 -125.114 -0.75656 -334.98 -129.927 -125.114 -129.927 -254.105 GPRESSURE: 729950 -169.657 -17.2388 -122.242 -95.731 -355.832 -201.145 -176.458 -53.8187 -255.773 PRESSAVG: 729950 35.8338 69.756 -18.4171 69.756 -60.7503 -53.8426 -18.4171 -53.8426 -40.1609 GPRESSAVG: 729950 36.5859 70.7377 -25.1201 61.0693 -68.5135 -47.4439 -12.1556 -50.8574 -30.1363 ENERGY: 729950 2879.4541 12516.0320 6535.0862 259.3297 -120485.2066 1272.8142 0.0000 0.0000 31710.7342 -65311.7560 308.7944 -65088.3183 -65098.9802 310.6628 -284.3250 -260.4204 459819.1888 -21.6925 -20.6879 WRITING COORDINATES TO DCD FILE AT STEP 730000 WRITING COORDINATES TO RESTART FILE AT STEP 730000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 730000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 730000 53.3205 -116.601 135.285 -116.601 514.509 -271.919 135.285 -271.919 220.548 GPRESSURE: 730000 18.0844 -43.2057 36.3644 -221.091 651.557 -285.789 -14.8936 -293.512 203.749 PRESSAVG: 730000 12.253 13.8617 59.1398 13.8617 -11.1814 45.1585 59.1398 45.1585 -1.04849 GPRESSAVG: 730000 9.29685 8.59599 60.8702 15.6694 -0.657112 44.1927 58.9977 49.0015 -12.8669 TIMING: 730000 CPU: 6454.61, 0.0281544/step Wall: 6454.61, 0.0281544/step, 0.172055 hours remaining, 81781 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: 730000 2883.5170 12421.4189 6483.6551 259.1704 -120852.5338 1539.7337 0.0000 0.0000 31833.3238 -65431.7149 309.9881 -65213.3806 -65206.3021 310.1339 262.7925 291.1301 459337.1710 0.0077 -1.4090 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 730000 PRESSURE: 730050 -302.994 120.586 1.38916 120.586 -718.049 -46.6175 1.38916 -46.6175 202.716 GPRESSURE: 730050 -187.319 62.646 -90.8538 151.12 -695.564 31.7147 165.721 -99.7841 117.375 PRESSAVG: 730050 82.554 8.09179 128.621 8.09179 80.5469 56.6059 128.621 56.6059 85.3712 GPRESSAVG: 730050 89.9505 14.0014 127.068 12.5533 74.2761 48.2795 123.14 63.808 83.9884 ENERGY: 730050 2907.7354 12358.6028 6544.5803 245.4666 -120573.5083 1263.0009 0.0000 0.0000 31853.0873 -65401.0350 310.1806 -65183.7847 -65175.6105 310.3777 -272.7757 -255.1694 459729.6871 82.8240 82.7383 PRESSURE: 730100 -462.863 -96.4793 434.65 -96.4793 -406.088 82.804 434.65 82.804 -194.637 GPRESSURE: 730100 -559.244 -288.592 460.958 -16.1959 -300.676 -195.974 390.981 147.453 -149.041 PRESSAVG: 730100 -1.52064 68.9922 72.9893 68.9922 -16.3906 -40.3178 72.9893 -40.3178 45.4946 GPRESSAVG: 730100 -7.079 61.1046 77.4063 64.914 -20.7983 -39.5427 65.3859 -34.8475 51.3021 ENERGY: 730100 2914.1042 12415.1547 6524.8010 254.4896 -120304.1127 1108.6833 0.0000 0.0000 31712.1225 -65374.7574 308.8079 -65148.8214 -65172.7371 310.3590 -354.5295 -336.3204 462270.2872 9.1945 7.8083 PRESSURE: 730150 429.566 95.2722 10.1384 95.2722 452.77 -17.3824 10.1384 -17.3824 53.3615 GPRESSURE: 730150 417.846 222.709 -10.7552 112.899 487.047 -76.1448 -97.3712 12.9375 128.997 PRESSAVG: 730150 -33.4358 20.1401 95.897 20.1401 -62.3674 17.1274 95.897 17.1274 -53.464 GPRESSAVG: 730150 -38.2191 29.8163 91.7831 11.6817 -58.7564 19.0021 99.8844 10.3945 -58.36 ENERGY: 730150 2813.4545 12543.6077 6521.7592 247.3295 -121008.1437 1672.8939 0.0000 0.0000 31814.2847 -65394.8142 309.8027 -65171.1687 -65184.8383 310.0869 311.8992 344.6302 460044.8471 -49.7558 -51.7785 PRESSURE: 730200 47.3321 -46.0338 -347.069 -46.0338 210.163 24.183 -347.069 24.183 -438.376 GPRESSURE: 730200 29.1196 58.5892 -246.253 112.356 190.943 -15.1219 -218.514 89.5733 -372.71 PRESSAVG: 730200 123.94 69.6897 -9.74715 69.6897 27.4333 -125.227 -9.74715 -125.227 -59.2044 GPRESSAVG: 730200 130.28 62.7479 -9.58335 80.3414 22.5606 -126.371 -7.49238 -111.073 -58.6925 ENERGY: 730200 2883.9941 12462.9406 6511.2531 263.3107 -120913.6173 1520.0946 0.0000 0.0000 31767.6651 -65504.3590 309.3488 -65284.5712 -65279.2468 309.9521 -60.2937 -50.8825 460306.2720 30.7229 31.3829 PRESSURE: 730250 285.187 -148.838 -17.0273 -148.838 -92.9769 -17.5869 -17.0273 -17.5869 -197.037 GPRESSURE: 730250 350.963 -119.681 -90.6264 -257.645 -120.025 -88.5412 11.7333 -133.727 -141.903 PRESSAVG: 730250 21.1783 7.13755 -32.4472 7.13755 -25.1302 -118.607 -32.4472 -118.607 -12.0796 GPRESSAVG: 730250 14.2119 12.1189 -42.3109 1.69842 -14.318 -120.748 -34.3575 -124.016 -7.97668 ENERGY: 730250 2923.6878 12368.4920 6556.9124 244.8312 -121073.0698 1547.9922 0.0000 0.0000 31927.8612 -65503.2930 310.9087 -65280.3828 -65287.5888 309.0668 -1.6088 29.6783 459150.9758 -5.3438 -2.6943 PRESSURE: 730300 -307.358 -129.013 -79.8093 -129.013 -46.1718 41.943 -79.8093 41.943 222.204 GPRESSURE: 730300 -240.336 -53.3661 -46.9156 -62.3649 -45.2188 53.2807 -75.1736 -10.923 200.056 PRESSAVG: 730300 94.1269 68.3117 94.3945 68.3117 47.4157 23.0722 94.3945 23.0722 -115.324 GPRESSAVG: 730300 97.4411 69.2874 95.4754 78.5497 47.9888 29.5073 83.536 9.43885 -118.688 ENERGY: 730300 2904.5805 12573.2608 6514.9414 272.5390 -120764.0475 1378.1844 0.0000 0.0000 31684.1408 -65436.4007 308.5354 -65209.3256 -65228.5941 310.2361 -43.7752 -28.4994 460319.4842 8.7395 8.9139 PRESSURE: 730350 292.399 212.449 -124.598 212.449 286.802 -0.849588 -124.598 -0.849588 -17.7632 GPRESSURE: 730350 186.9 268.399 -277.96 143.192 237.097 -18.9127 10.5236 -35.4362 204.708 PRESSAVG: 730350 -3.18502 76.7574 -29.6354 76.7574 0.690702 31.6256 -29.6354 31.6256 36.1563 GPRESSAVG: 730350 -0.741503 71.0175 -18.9916 73.0175 -4.61507 29.1198 -18.9561 48.9336 39.595 ENERGY: 730350 2925.4450 12362.5263 6512.1118 268.0432 -120841.2041 1446.5253 0.0000 0.0000 31785.1729 -65541.3796 309.5193 -65324.4961 -65305.4483 310.0739 187.1461 209.5684 459675.8803 11.2207 11.4128 LDB: TIME 6471.92 LOAD: AVG 2.57002 MAX 2.67165 PROXIES: TOTAL 426 MAXPE 7 MAXPATCH 8 None 0.657046 LDB: TIME 6471.92 LOAD: AVG 2.57002 MAX 2.62016 PROXIES: TOTAL 446 MAXPE 9 MAXPATCH 9 Refine 0.657046 PRESSURE: 730400 -490.925 154.097 -70.7752 154.097 308.641 193.626 -70.7752 193.626 210.565 GPRESSURE: 730400 -424.109 178.251 -38.0846 126.458 259.99 181.421 -159.472 14.2947 262.023 PRESSAVG: 730400 -85.1253 4.00746 -12.0795 4.00746 -4.59995 145.724 -12.0795 145.724 -35.4269 GPRESSAVG: 730400 -86.8069 3.90996 -21.2006 11.4753 -3.78603 136.95 -10.1674 139.018 -35.6461 ENERGY: 730400 2914.7726 12409.7407 6445.2932 266.9015 -120745.9544 1278.6466 0.0000 0.0000 31888.9308 -65541.6690 310.5296 -65323.1187 -65310.7907 309.4426 9.4267 32.6349 459163.5211 -41.7174 -42.0797 PRESSURE: 730450 -105.111 22.0727 -80.1987 22.0727 -757.075 -169.22 -80.1987 -169.22 86.5553 GPRESSURE: 730450 -66.5164 18.8924 -149.285 -81.7889 -633.85 109.079 -5.27551 -177.226 14.7705 PRESSAVG: 730450 19.4769 -33.301 -24.8472 -33.301 -29.6325 -84.4026 -24.8472 -84.4026 -18.6803 GPRESSAVG: 730450 20.2154 -34.5296 -26.1095 -47.5875 -26.8256 -71.6772 -27.1977 -87.2194 -23.1578 ENERGY: 730450 2908.2407 12514.2925 6563.6872 263.8774 -120718.2313 1322.8686 0.0000 0.0000 31578.0256 -65567.2392 307.5021 -65339.5004 -65361.4117 309.7291 -258.5438 -228.5319 457775.4406 -9.6120 -9.9226 PRESSURE: 730500 532.314 201.294 -67.1602 201.294 179.744 -227.297 -67.1602 -227.297 324.834 GPRESSURE: 730500 538.339 239.322 -65.4563 137.564 214.25 -225.536 82.3534 -37.624 375.518 PRESSAVG: 730500 -58.7086 37.8102 -59.0628 37.8102 46.9456 -149.007 -59.0628 -149.007 2.10661 GPRESSAVG: 730500 -62.12 29.2258 -58.7558 56.6383 42.43 -164.727 -63.2413 -146.286 0.499789 TIMING: 730500 CPU: 6468.59, 0.0279656/step Wall: 6468.59, 0.0279656/step, 0.167017 hours remaining, 81737 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: 730500 2863.8192 12419.4165 6502.6746 271.5148 -121075.5810 1559.0663 0.0000 0.0000 31936.7845 -65522.3051 310.9956 -65301.0072 -65296.1653 309.6810 345.6307 376.0357 456820.3401 -3.2188 -6.3967 PRESSURE: 730550 223.816 105.151 12.3996 105.151 -131.64 -44.7426 12.3996 -44.7426 -108.234 GPRESSURE: 730550 256.823 -38.8835 -8.08201 62.564 -57.1334 -77.8761 291.908 -7.02272 -69.2122 PRESSAVG: 730550 78.4952 -23.7019 -70.3561 -23.7019 43.4149 -16.9865 -70.3561 -16.9865 48.5798 GPRESSAVG: 730550 83.0062 -21.2891 -77.1491 -22.5498 46.2383 1.88088 -54.7278 -22.0395 48.6371 ENERGY: 730550 2897.2884 12449.0542 6515.4068 269.6360 -120826.7536 1401.0644 0.0000 0.0000 31747.3137 -65546.9901 309.1506 -65328.4036 -65313.4373 310.1277 -5.3527 43.4926 457842.3270 56.8299 59.2939 PRESSURE: 730600 -408.935 344.442 -84.209 344.442 -169.822 -97.5192 -84.209 -97.5192 -288.731 GPRESSURE: 730600 -434.533 322.787 165.077 413.001 -113.358 -202.001 -162.94 -104.986 -286.625 PRESSAVG: 730600 -179.237 6.53327 -25.1935 6.53327 -153.64 -44.3593 -25.1935 -44.3593 -113.891 GPRESSAVG: 730600 -186.147 13.0615 -21.1475 1.35351 -154.645 -49.0147 -29.4656 -58.8149 -110.948 ENERGY: 730600 2930.1719 12380.2839 6519.6512 259.1589 -120677.0764 1262.8833 0.0000 0.0000 31731.2314 -65593.6959 308.9940 -65372.6609 -65368.2647 310.1516 -289.1623 -278.1718 459086.0953 -148.9229 -150.5798 PRESSURE: 730650 550.795 -103.495 272.225 -103.495 326.369 -181.152 272.225 -181.152 69.1601 GPRESSURE: 730650 541.15 -103.254 213.93 -164.985 259.899 -38.6765 178.387 -63.8167 187.322 PRESSAVG: 730650 -25.1831 80.071 -20.9889 80.071 -15.5463 -11.837 -20.9889 -11.837 22.0332 GPRESSAVG: 730650 -27.1577 88.3474 -31.3414 68.0859 -15.3652 -6.21822 -22.6328 4.92555 22.5842 ENERGY: 730650 2849.4903 12267.6662 6514.9469 258.6520 -120855.7025 1473.3351 0.0000 0.0000 31829.2135 -65662.3985 309.9481 -65442.2448 -65434.8483 308.8492 315.4414 329.4570 458561.2400 -6.2321 -6.6462 PRESSURE: 730700 -517.184 -41.4918 143.03 -41.4918 -7.32142 -8.17796 143.03 -8.17796 -535.034 GPRESSURE: 730700 -416.105 -162.03 160.713 -40.9341 -71.1854 -89.5567 208.674 -33.6557 -540.177 PRESSAVG: 730700 25.2869 24.7003 8.89311 24.7003 110.015 39.1703 8.89311 39.1703 49.777 GPRESSAVG: 730700 24.5816 15.728 10.7805 37.1697 110.48 29.2343 11.956 38.5871 50.8716 ENERGY: 730700 2960.5135 12410.2237 6538.1343 263.3499 -120639.0375 1297.0388 0.0000 0.0000 31733.9146 -65435.8628 309.0201 -65214.8183 -65211.9631 309.2109 -353.1797 -342.4891 458477.4188 61.6929 61.9778 PRESSURE: 730750 -270.657 99.2459 187.777 99.2459 -58.0526 258.192 187.777 258.192 -207.29 GPRESSURE: 730750 -290.477 164.15 191.869 -27.975 -33.9763 305.899 134.448 27.7206 -203.313 PRESSAVG: 730750 30.3685 -126.3 48.5029 -126.3 -37.6901 -133.627 48.5029 -133.627 -116.654 GPRESSAVG: 730750 29.2071 -122.233 54.6482 -123.373 -41.4422 -134.251 42.9051 -128.18 -116.806 ENERGY: 730750 2874.4141 12548.2090 6501.3736 267.7010 -120575.7239 1005.9531 0.0000 0.0000 31910.8285 -65467.2446 310.7429 -65250.2939 -65230.6561 309.7216 -178.6667 -175.9223 458719.8992 -41.3252 -43.0136 PRESSURE: 730800 232.566 84.6596 77.2348 84.6596 95.4536 187.44 77.2348 187.44 377.065 GPRESSURE: 730800 231.424 83.4528 151.774 121.613 171.115 95.9298 117.646 -76.8297 345.013 PRESSAVG: 730800 -81.8871 -55.3518 -17.8705 -55.3518 -77.8565 70.8795 -17.8705 70.8795 -21.819 GPRESSAVG: 730800 -80.3446 -46.5278 -21.0174 -69.6058 -68.7626 72.9687 -10.5848 68.1257 -26.0252 ENERGY: 730800 2889.1294 12430.6233 6483.8111 268.4479 -120660.3580 1215.4273 0.0000 0.0000 31970.4273 -65402.4918 311.3232 -65187.0776 -65166.6453 309.8114 235.0280 249.1842 458056.3687 -60.5209 -58.3775 PRESSURE: 730850 -144.675 172.121 48.0845 172.121 36.5674 -52.2437 48.0845 -52.2437 -149.858 GPRESSURE: 730850 -167.931 43.9686 -26.5763 283.302 -8.05492 15.4436 69.6134 -53.5335 5.68822 PRESSAVG: 730850 16.3396 -53.761 51.7536 -53.761 -2.74327 11.9675 51.7536 11.9675 2.93975 GPRESSAVG: 730850 8.33725 -58.1907 49.561 -46.8287 -2.49585 11.5813 56.1142 10.3387 14.4508 ENERGY: 730850 2922.9987 12365.1937 6512.1396 257.9101 -120604.6147 1299.8867 0.0000 0.0000 31882.4187 -65364.0671 310.4662 -65141.7071 -65145.0786 311.5549 -85.9886 -56.7658 458371.2842 5.5120 6.7641 PRESSURE: 730900 -78.8489 -37.2594 269.89 -37.2594 79.3415 -66.6654 269.89 -66.6654 -206.211 GPRESSURE: 730900 80.765 85.2923 322.763 -235.948 -7.90496 -50.0909 170.169 -164.137 -223.133 PRESSAVG: 730900 38.0863 69.9438 -34.6296 69.9438 -17.8967 -63.7996 -34.6296 -63.7996 -27.7397 GPRESSAVG: 730900 46.6423 75.2004 -31.5408 62.0833 -18.6092 -56.8875 -42.1443 -69.8156 -38.3189 ENERGY: 730900 2885.8196 12445.0043 6507.0250 248.4973 -120878.9587 1385.1456 0.0000 0.0000 31978.9709 -65428.4959 311.4064 -65208.8534 -65198.0287 310.8563 -68.5728 -50.0909 457119.4279 -2.5167 -3.4286 PRESSURE: 730950 111.853 39.4488 227.082 39.4488 -64.0814 -341.422 227.082 -341.422 -153.344 GPRESSURE: 730950 89.1167 -7.38229 242.183 -54.6503 43.9627 -353.173 291.484 -292.263 -163.741 PRESSAVG: 730950 94.5145 -135.695 119.506 -135.695 65.1393 33.1259 119.506 33.1259 -1.23967 GPRESSAVG: 730950 88.2128 -137.083 120.076 -140.177 62.2997 24.7276 120.211 30.255 -2.94356 ENERGY: 730950 2912.3802 12339.3589 6545.2953 261.5761 -120682.8259 1180.4367 0.0000 0.0000 31951.2944 -65492.4844 311.1369 -65271.5126 -65266.9695 311.1304 -35.1909 -10.2204 456121.8952 52.8047 49.1896 PRESSURE: 731000 -123.761 -292.989 189.823 -292.989 -304.883 -13.5646 189.823 -13.5646 347.159 GPRESSURE: 731000 -168.003 -202.892 127.588 -338.886 -264.679 81.0764 -12.8333 20.7012 333.307 PRESSAVG: 731000 -5.59419 -48.6405 69.6647 -48.6405 1.79513 -160.914 69.6647 -160.914 -24.9922 GPRESSAVG: 731000 -10.3449 -46.0241 67.9713 -41.5074 4.20751 -147.077 62.1721 -162.835 -28.5922 TIMING: 731000 CPU: 6482.86, 0.0285432/step Wall: 6482.86, 0.0285432/step, 0.166502 hours remaining, 81810 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: 731000 2913.5919 12558.2918 6514.0699 277.4560 -120641.5089 1158.5170 0.0000 0.0000 31830.0265 -65389.5559 309.9560 -65167.9281 -65168.1479 310.5858 -27.1619 -33.1249 456295.3590 -9.5971 -11.5765 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 731000 WRITING COORDINATES TO DCD FILE AT STEP 731000 WRITING COORDINATES TO RESTART FILE AT STEP 731000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 731000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 731050 66.6877 -228.433 -102.303 -228.433 3.59959 -140.415 -102.303 -140.415 -596.114 GPRESSURE: 731050 58.0642 -69.6555 -46.6882 -137.313 95.3325 -241.228 -38.8816 -102.603 -611.45 PRESSAVG: 731050 39.1012 -85.1136 149.781 -85.1136 53.2349 24.7879 149.781 24.7879 -72.6705 GPRESSAVG: 731050 40.2711 -90.7937 145.78 -74.9264 49.4398 28.5617 159.646 29.8632 -72.2832 ENERGY: 731050 2903.2992 12603.8932 6562.1276 269.2706 -120663.6744 1212.2145 0.0000 0.0000 31931.1237 -65181.7456 310.9405 -64955.6922 -64976.1966 311.4054 -175.2756 -152.6844 457313.4780 6.5552 5.8092 PRESSURE: 731100 -356.642 61.4327 83.8827 61.4327 -425.639 -165.176 83.8827 -165.176 -158.178 GPRESSURE: 731100 -317.944 -60.4518 178.496 -140.883 -345.151 -177.308 58.3583 -259.018 -214.913 PRESSAVG: 731100 107.896 -85.7463 68.4854 -85.7463 -87.8301 -86.5899 68.4854 -86.5899 -33.2145 GPRESSAVG: 731100 107.974 -77.9996 78.8553 -107.216 -89.6871 -88.815 63.5968 -84.7964 -29.8598 ENERGY: 731100 2869.8375 12501.1674 6546.9359 261.5605 -120613.1836 1277.4709 0.0000 0.0000 31854.4152 -65301.7963 310.1935 -65079.5097 -65083.7197 311.6591 -313.4863 -292.6694 458823.1570 -4.3830 -3.8577 PRESSURE: 731150 409.576 -91.1847 -76.4745 -91.1847 136.614 97.0424 -76.4745 97.0424 216.702 GPRESSURE: 731150 314.181 21.9168 -138.966 70.2299 254.781 22.907 -23.9461 133.453 267.01 PRESSAVG: 731150 -32.3467 63.9868 -27.7495 63.9868 27.5024 15.0713 -27.7495 15.0713 51.322 GPRESSAVG: 731150 -31.0204 46.1048 -26.9045 68.5039 36.5216 9.50891 -22.6165 31.2821 43.6509 ENERGY: 731150 2835.6946 12533.5417 6529.2420 241.9632 -120664.0484 1362.0865 0.0000 0.0000 31970.5892 -65190.9312 311.3248 -64968.5206 -64976.0551 310.7838 254.2974 278.6573 458328.4598 15.4926 16.3841 PRESSURE: 731200 -157.707 -249.785 -168.06 -249.785 187.015 118.579 -168.06 118.579 129.129 GPRESSURE: 731200 -289.347 -248.601 -111.179 -242.617 294.383 104.427 -157.946 232.799 257.982 PRESSAVG: 731200 62.1824 -95.0626 45.9036 -95.0626 20.92 -65.7913 45.9036 -65.7913 -17.4729 GPRESSAVG: 731200 52.5618 -88.8334 40.5398 -91.1456 17.6732 -68.9533 39.383 -73.3187 -6.2068 ENERGY: 731200 2878.6721 12351.4729 6527.2099 265.9462 -120940.8004 1539.2440 0.0000 0.0000 32083.5632 -65294.6921 312.4249 -65078.4345 -65055.6916 311.3168 52.8125 87.6728 458572.7050 21.8765 21.3427 PRESSURE: 731250 -158.997 -135.265 -144.205 -135.265 416.581 64.7818 -144.205 64.7818 -280.222 GPRESSURE: 731250 -134.116 -159.939 -244.592 -115.087 392.956 121.308 -99.129 96.1628 -161.13 PRESSAVG: 731250 54.4997 -43.9903 -27.5254 -43.9903 89.0486 67.3341 -27.5254 67.3341 -53.3688 GPRESSAVG: 731250 58.1422 -39.8089 -28.8337 -48.1819 87.6097 73.192 -20.6168 68.8536 -56.7151 ENERGY: 731250 2885.0052 12404.6430 6526.7371 246.0911 -120642.5595 1450.0956 0.0000 0.0000 31784.2282 -65345.7593 309.5101 -65128.1464 -65115.0903 310.3290 -7.5460 32.5699 459014.5040 30.0598 29.6789 PRESSURE: 731300 -57.1763 -28.3188 -19.5737 -28.3188 290.558 48.699 -19.5737 48.699 259.75 GPRESSURE: 731300 -78.6116 27.4816 98.7943 170.413 350.325 50.3377 -108.831 116.228 331.423 PRESSAVG: 731300 15.9073 75.6271 -19.1215 75.6271 87.5951 91.9404 -19.1215 91.9404 63.8458 GPRESSAVG: 731300 13.022 76.2585 -16.3452 75.0823 87.2645 87.0374 -26.54 96.2801 64.5012 ENERGY: 731300 2863.1632 12384.7266 6537.9342 247.3943 -121010.6320 1642.9640 0.0000 0.0000 31856.1351 -65478.3146 310.2103 -65255.0828 -65263.8907 310.3469 164.3772 201.0453 458408.4458 55.7827 54.9292 PRESSURE: 731350 84.8687 58.8296 -79.4687 58.8296 -46.1174 242.345 -79.4687 242.345 -181.367 GPRESSURE: 731350 37.0732 17.1233 -265.437 138.717 -96.0004 124.852 -133.17 161.933 -78.6323 PRESSAVG: 731350 -25.0893 -49.0522 -72.082 -49.0522 -60.0298 86.0336 -72.082 86.0336 69.9276 GPRESSAVG: 731350 -26.7524 -56.3292 -74.1246 -32.4704 -59.1936 91.2383 -64.0855 93.4679 67.389 ENERGY: 731350 2851.1550 12315.6707 6531.6058 257.5979 -120900.0382 1345.8127 0.0000 0.0000 32182.6741 -65415.5219 313.3901 -65196.1182 -65193.9766 311.0176 -47.5387 -45.8532 458363.3764 -5.0638 -6.1856 PRESSURE: 731400 515.169 226.297 -144.341 226.297 324.32 284.903 -144.341 284.903 529.309 GPRESSURE: 731400 576.098 130.806 -83.7576 207.068 369.044 190.343 -131.481 215.18 462.455 PRESSAVG: 731400 -27.9778 25.715 -51.1805 25.715 -24.1583 -32.348 -51.1805 -32.348 -13.3863 GPRESSAVG: 731400 -25.1724 22.2531 -58.6278 9.83399 -26.0456 -34.5327 -41.5901 -47.6498 -9.20752 ENERGY: 731400 2880.7455 12353.7588 6502.5062 262.1053 -120973.1296 1679.9842 0.0000 0.0000 31734.4508 -65559.5787 309.0253 -65337.5291 -65345.3674 310.7072 456.2660 469.1989 457954.7099 -21.8408 -20.1418 PRESSURE: 731450 90.8893 -92.8618 -205.582 -92.8618 -456.724 -18.8675 -205.582 -18.8675 -551.441 GPRESSURE: 731450 117.451 -9.46545 -160.217 -171.184 -394.439 56.6034 -202.414 59.4049 -529.39 PRESSAVG: 731450 -21.7898 -119.435 -106.421 -119.435 44.6103 98.8021 -106.421 98.8021 2.82374 GPRESSAVG: 731450 -16.5096 -109.201 -97.5948 -119.955 42.8214 104.097 -99.5075 95.4473 -0.84699 ENERGY: 731450 2951.2177 12396.2404 6517.6701 251.9020 -120581.5049 1122.2155 0.0000 0.0000 31778.5346 -65563.7246 309.4546 -65345.1537 -65343.4824 309.5631 -305.7587 -268.7926 458844.4955 8.5481 8.4883 PRESSURE: 731500 115.034 -94.3943 108.775 -94.3943 -218.133 158.001 108.775 158.001 49.3458 GPRESSURE: 731500 177.928 -126.067 97.8488 -126.942 -252.838 192.707 16.8082 170.074 26.3041 PRESSAVG: 731500 -52.7328 -49.2808 -45.7104 -49.2808 159.897 81.5001 -45.7104 81.5001 68.0301 GPRESSAVG: 731500 -52.8986 -53.6657 -45.075 -38.0739 164.968 77.7299 -63.9341 91.2214 66.7648 TIMING: 731500 CPU: 6497.32, 0.0289132/step Wall: 6497.32, 0.0289132/step, 0.164644 hours remaining, 81729 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: 731500 2878.8864 12390.6860 6516.0759 261.7309 -121028.8455 1533.2217 0.0000 0.0000 31867.8251 -65580.4195 310.3241 -65361.9899 -65357.8187 309.7029 -17.9179 -16.2021 457998.4140 58.3981 59.6115 PRESSURE: 731550 -559.017 -117.367 170.177 -117.367 -440.121 190.819 170.177 190.819 -65.6383 GPRESSURE: 731550 -514.15 -163.299 197.774 -236.727 -437.526 201.192 260.596 300.902 -38.6637 PRESSAVG: 731550 13.5133 43.7619 48.1308 43.7619 -37.8921 -45.2793 48.1308 -45.2793 42.5167 GPRESSAVG: 731550 17.2816 45.7149 46.0636 33.7206 -45.3702 -41.1818 56.2907 -48.3498 45.5927 ENERGY: 731550 2885.4426 12273.0246 6533.0438 245.4514 -120557.3698 1128.6053 0.0000 0.0000 31919.2417 -65572.5604 310.8248 -65352.8789 -65350.9084 310.0839 -354.9256 -330.1132 458669.5513 6.0460 5.8347 PRESSURE: 731600 -69.9347 148.223 81.1774 148.223 -318.142 81.0372 81.1774 81.0372 54.1034 GPRESSURE: 731600 -104.764 153.722 128.417 -38.7966 -265.863 51.0009 -94.7733 148.578 135.281 PRESSAVG: 731600 -36.5176 59.2974 66.4572 59.2974 0.804577 52.6019 66.4572 52.6019 102.715 GPRESSAVG: 731600 -33.1895 53.5042 64.1773 59.181 4.71608 49.7811 74.2028 50.5568 99.7996 ENERGY: 731600 2871.0109 12325.9693 6537.0375 249.4906 -121001.8419 1568.2831 0.0000 0.0000 31855.1453 -65594.9052 310.2006 -65377.3471 -65366.6910 309.8611 -111.3245 -78.4488 457972.5766 22.3341 23.7754 PRESSURE: 731650 -300.856 -189.321 -40.4329 -189.321 -364.698 -51.9265 -40.4329 -51.9265 -478.303 GPRESSURE: 731650 -223.196 -314.854 -108.982 -131.878 -405.393 103.597 14.6646 3.41131 -439.589 PRESSAVG: 731650 117.473 -8.72215 -86.0071 -8.72215 -55.0825 198.449 -86.0071 198.449 18.9798 GPRESSAVG: 731650 109.933 -23.274 -84.2207 1.35223 -49.1759 200.044 -96.0085 208.546 20.8908 ENERGY: 731650 2902.7497 12398.9111 6482.5574 243.8317 -120385.9561 1173.7846 0.0000 0.0000 31670.7839 -65513.3376 308.4054 -65294.7313 -65289.7266 309.7389 -381.2859 -356.0593 458968.5661 27.1235 27.2161 PRESSURE: 731700 146.545 145.794 202.291 145.794 71.4993 64.3329 202.291 64.3329 449.692 GPRESSURE: 731700 211.419 121.012 272.478 141.145 -9.87803 -105.034 170.245 109.58 474.203 PRESSAVG: 731700 9.27113 173.373 -23.7201 173.373 -64.3791 71.8597 -23.7201 71.8597 47.0017 GPRESSAVG: 731700 11.5404 184.054 -14.5942 176.366 -72.1401 65.1904 -14.8312 66.2547 46.2018 ENERGY: 731700 2809.1768 12303.5369 6612.6119 268.7244 -120660.8124 1447.4202 0.0000 0.0000 31815.3110 -65404.0313 309.8127 -65190.7400 -65169.0543 308.9683 222.5788 225.2479 458508.0572 -2.7021 -4.7993 PRESSURE: 731750 74.3218 -189.581 -47.2528 -189.581 347.218 -326.265 -47.2528 -326.265 -67.1256 GPRESSURE: 731750 45.9057 -184.725 -279.855 -8.19726 497.972 -230.973 -123.802 -228.918 -96.3018 PRESSAVG: 731750 94.4539 -38.4579 -54.5787 -38.4579 -49.0726 -50.961 -54.5787 -50.961 55.9738 GPRESSAVG: 731750 91.1601 -33.7791 -60.6503 -45.4902 -30.0301 -53.065 -59.8465 -40.066 49.8474 ENERGY: 731750 2865.9962 12336.2068 6542.1532 247.2113 -120796.4542 1310.0931 0.0000 0.0000 31946.1978 -65548.5958 311.0873 -65331.8170 -65318.0879 309.5933 118.1379 149.1921 458874.4827 33.7850 36.9925 PRESSURE: 731800 121.832 -308.664 -237.612 -308.664 96.7388 139.539 -237.612 139.539 22.8343 GPRESSURE: 731800 199.326 -399.016 -220.987 -409.297 14.7058 61.3833 -194.806 127.236 111.218 PRESSAVG: 731800 -40.8813 -61.3371 -23.5262 -61.3371 36.1168 52.4891 -23.5262 52.4891 -56.7748 GPRESSAVG: 731800 -39.4995 -62.4317 -18.474 -67.7728 22.3282 61.4398 -26.0531 49.1905 -45.3372 ENERGY: 731800 2766.5486 12292.4490 6553.9090 262.7393 -121037.8415 1534.0807 0.0000 0.0000 31981.9865 -65646.1284 311.4358 -65430.1093 -65416.4696 309.9018 80.4682 108.4165 458739.7879 -20.5131 -20.8362 PRESSURE: 731850 318.437 224.959 54.1387 224.959 -101.57 133.529 54.1387 133.529 -84.6546 GPRESSURE: 731850 342.585 112.078 128.131 195.383 -101.032 132.699 66.8475 41.4712 -67.1416 PRESSAVG: 731850 -11.7306 -57.9084 32.0725 -57.9084 -115.642 -9.50918 32.0725 -9.50918 -13.5002 GPRESSAVG: 731850 -3.10682 -63.106 31.3079 -61.1958 -105.791 -1.6376 31.3863 -17.8745 -23.2593 ENERGY: 731850 2828.6512 12442.9853 6520.9946 245.5686 -121124.9845 1590.5986 0.0000 0.0000 31863.2070 -65632.9792 310.2791 -65413.1293 -65414.1083 309.7655 44.0707 58.1370 459025.9496 -46.9575 -44.0523 PRESSURE: 731900 298.939 -236.583 497.563 -236.583 -612.098 129.47 497.563 129.47 211.813 GPRESSURE: 731900 248.208 -144.047 497.072 -264.003 -485.268 213.989 534.684 60.604 192.029 PRESSAVG: 731900 46.2629 44.4648 188.079 44.4648 -47.123 123.951 188.079 123.951 4.04381 GPRESSAVG: 731900 44.4453 56.8871 189.772 51.7395 -43.1346 120.683 196.699 118.267 2.56384 ENERGY: 731900 2805.4186 12336.8833 6558.6874 266.8498 -120659.8508 1365.5080 0.0000 0.0000 31683.9008 -65642.6030 308.5331 -65421.7709 -65427.7979 309.6892 -33.7820 -15.0102 460545.9723 1.0612 1.2915 PRESSURE: 731950 -48.4585 -70.6914 -25.8279 -70.6914 27.4969 40.1023 -25.8279 40.1023 62.4767 GPRESSURE: 731950 -17.6281 -25.3967 -229.32 25.4251 22.7707 6.73688 116.758 -22.9965 100.953 PRESSAVG: 731950 48.593 12.2955 -2.25178 12.2955 84.9609 70.7812 -2.25178 70.7812 47.7612 GPRESSAVG: 731950 47.4753 0.165885 -0.096518 12.2846 81.3711 60.2112 -0.483005 72.1891 52.4135 ENERGY: 731950 2881.5301 12396.1251 6471.8672 248.0024 -120972.0771 1469.8483 0.0000 0.0000 31830.5489 -65674.1551 309.9611 -65458.0026 -65445.4499 309.2916 13.8383 35.3652 459193.0147 60.4384 60.4200 WRITING COORDINATES TO DCD FILE AT STEP 732000 WRITING COORDINATES TO RESTART FILE AT STEP 732000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 732000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 732000 155.118 16.4639 21.1497 16.4639 -158.36 -211.031 21.1497 -211.031 257.745 GPRESSURE: 732000 282.416 79.094 8.63466 36.4866 -128.117 -382.138 105.152 -287.967 177.365 PRESSAVG: 732000 -0.186904 -24.4579 10.6809 -24.4579 -6.46845 67.4339 10.6809 67.4339 -20.0026 GPRESSAVG: 732000 11.3277 -11.9106 11.193 -27.282 -15.2736 63.3653 19.736 75.193 -22.9616 TIMING: 732000 CPU: 6511.51, 0.0283783/step Wall: 6511.51, 0.0283783/step, 0.157657 hours remaining, 81752 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: 732000 2842.4246 12346.1712 6490.9509 245.3939 -120738.3313 1299.7519 0.0000 0.0000 31899.3025 -65614.3362 310.6306 -65394.4538 -65393.9381 309.7959 84.8344 110.5546 459567.2462 -8.8860 -8.9692 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 732000 PRESSURE: 732050 -223.052 46.4583 -86.231 46.4583 -280.777 178.003 -86.231 178.003 357.135 GPRESSURE: 732050 -116.994 24.7977 -53.952 -13.4057 -268.706 212.196 0.549915 114.586 288.504 PRESSAVG: 732050 3.08211 -100.183 -106.58 -100.183 -27.8956 -118.148 -106.58 -118.148 14.0008 GPRESSAVG: 732050 -2.88197 -102.899 -114.366 -98.552 -20.5618 -107.233 -116.571 -120.46 10.8867 ENERGY: 732050 2844.8347 12456.0261 6559.7601 248.3802 -120871.8040 1577.8193 0.0000 0.0000 31640.6966 -65544.2870 308.1124 -65321.6364 -65329.2674 309.0154 -48.8980 -32.3982 459504.6115 -3.6042 -4.1857 PRESSURE: 732100 -167.909 161.547 63.8951 161.547 245.456 126.94 63.8951 126.94 -184.696 GPRESSURE: 732100 -117.349 155.688 19.3915 69.5214 256.687 139.725 70.8673 75.674 -152.243 PRESSAVG: 732100 -45.0244 71.4458 55.0656 71.4458 87.0536 58.0817 55.0656 58.0817 -49.0735 GPRESSAVG: 732100 -53.5589 70.8732 46.7716 54.3673 81.415 60.7956 53.8551 50.6133 -42.9013 ENERGY: 732100 2883.6335 12468.6593 6512.9648 265.9569 -120746.6726 1351.1205 0.0000 0.0000 31646.8739 -65617.4636 308.1725 -65395.9723 -65397.7749 308.7721 -35.7161 -4.3017 459954.4601 -2.3481 -5.0151 PRESSURE: 732150 258.23 258.127 330.512 258.127 -222.894 -39.7891 330.512 -39.7891 -410.415 GPRESSURE: 732150 331.131 236.723 381.773 289.857 -200.575 -128.334 284.454 7.63259 -402.746 PRESSAVG: 732150 90.1564 -4.50481 -47.2876 -4.50481 3.41363 35.5364 -47.2876 35.5364 8.36151 GPRESSAVG: 732150 99.0296 -11.8151 -48.0532 8.62115 -4.0216 43.6111 -51.7008 43.8435 0.563067 ENERGY: 732150 2890.6334 12512.2079 6514.9027 252.1589 -120954.9367 1451.5976 0.0000 0.0000 31837.4759 -65495.9604 310.0286 -65274.7972 -65275.5101 309.8477 -125.0267 -90.7298 459127.9011 33.9772 31.8570 PRESSURE: 732200 605.29 -418.115 75.5865 -418.115 115.841 38.6661 75.5865 38.6661 424.769 GPRESSURE: 732200 518.799 -413.644 107.607 -316.923 147.628 -12.9041 118.048 -44.7348 510.08 PRESSAVG: 732200 66.643 -63.3357 -79.5002 -63.3357 -75.5358 65.4389 -79.5002 65.4389 3.65041 GPRESSAVG: 732200 64.8567 -77.6897 -80.758 -44.9677 -76.2586 64.8003 -82.3296 61.6574 12.4819 ENERGY: 732200 2859.5053 12390.2187 6563.9826 263.3050 -120801.5032 1472.0612 0.0000 0.0000 31829.8063 -65422.6241 309.9539 -65200.8758 -65204.3314 309.3647 381.9666 392.1690 459230.2687 -1.7475 0.3600 PRESSURE: 732250 -336.364 -232.736 89.2909 -232.736 -58.6397 -184.581 89.2909 -184.581 -363.09 GPRESSURE: 732250 -298.388 -216.089 -129.23 -143.79 -58.8151 -335.925 133.707 -41.3419 -301.196 PRESSAVG: 732250 23.634 42.0889 106.377 42.0889 30.4531 -33.3631 106.377 -33.3631 40.5403 GPRESSAVG: 732250 23.8937 57.6592 121.893 19.2116 29.3697 -32.1723 100.828 -18.8257 42.4103 ENERGY: 732250 2826.2833 12373.9541 6549.6398 254.6220 -120683.2509 1270.3217 0.0000 0.0000 32006.4375 -65401.9926 311.6739 -65178.1761 -65189.2391 310.1031 -252.6979 -219.4666 458875.8649 31.5425 31.8912 PRESSURE: 732300 -255.677 -96.0521 -156.649 -96.0521 -273.406 -43.6503 -156.649 -43.6503 -203.965 GPRESSURE: 732300 -246.833 -78.5782 -165.088 -188.739 -156.821 -19.7961 -45.4039 -75.0391 -262.99 PRESSAVG: 732300 -80.7466 128.03 86.106 128.03 -14.3177 -80.3663 86.106 -80.3663 42.2919 GPRESSAVG: 732300 -85.5194 126.866 76.6653 130.364 0.927002 -88.356 94.302 -81.743 34.3359 ENERGY: 732300 2835.7235 12341.9905 6568.1016 246.9357 -120709.3298 1298.5841 0.0000 0.0000 32028.9045 -65389.0898 311.8927 -65170.3470 -65160.5022 310.7229 -244.3490 -222.2147 458589.9679 -17.5908 -16.7522 PRESSURE: 732350 279.395 -46.3818 -358.806 -46.3818 689.528 -60.9555 -358.806 -60.9555 431.513 GPRESSURE: 732350 287.654 -75.7086 -299.071 -280.69 684.127 4.48303 -262.672 -187.009 469.2 PRESSAVG: 732350 97.2757 -18.1862 93.0305 -18.1862 -43.614 -57.0372 93.0305 -57.0372 70.4827 GPRESSAVG: 732350 98.2271 -25.4669 101.202 -12.8032 -40.5152 -59.1924 89.8132 -58.2896 72.0867 ENERGY: 732350 2853.2000 12378.7058 6523.4195 258.1457 -120822.6758 1321.5716 0.0000 0.0000 31897.8880 -65589.7451 310.6169 -65364.8554 -65377.6093 309.4384 466.8122 480.3268 458771.5603 41.3815 43.2662 PRESSURE: 732400 521.399 202.125 230.759 202.125 -408.302 -303.537 230.759 -303.537 -287.944 GPRESSURE: 732400 393.734 335.878 197.628 264.218 -272.259 -217.836 304.432 -232.326 -284.624 PRESSAVG: 732400 37.4471 151.856 20.0829 151.856 4.54789 -62.6314 20.0829 -62.6314 39.0163 GPRESSAVG: 732400 37.6862 146.386 11.9287 159.52 5.81681 -62.5356 32.4345 -70.4349 37.3521 ENERGY: 732400 2822.5916 12369.6413 6549.6747 270.6567 -120926.9181 1426.7025 0.0000 0.0000 31991.3635 -65496.2879 311.5271 -65276.5284 -65271.2240 310.6045 -58.2823 -54.3830 459175.3539 27.0038 26.9517 PRESSURE: 732450 -190.029 -14.5724 -61.4619 -14.5724 185.458 326.451 -61.4619 326.451 252.104 GPRESSURE: 732450 -211.82 92.4881 47.3264 233.63 177.353 259.485 -151.28 185.712 326.37 PRESSAVG: 732450 23.3775 117.461 47.4363 117.461 98.9506 -40.2835 47.4363 -40.2835 1.1034 GPRESSAVG: 732450 29.3261 133.144 49.1169 118.362 91.8054 -36.1078 30.8901 -37.4663 8.85512 ENERGY: 732450 2869.1847 12254.0692 6564.0088 258.3275 -120676.4733 1355.7743 0.0000 0.0000 31852.2395 -65522.8693 310.1723 -65306.6243 -65289.3240 309.0786 82.5111 97.3011 459576.1588 41.1438 43.3288 PRESSURE: 732500 -248.291 -47.6799 -100.546 -47.6799 -243.515 -65.1722 -100.546 -65.1722 143.087 GPRESSURE: 732500 -231.967 -40.0496 -130.078 -26.2242 -105.215 -24.7793 115.062 -182 81.1692 PRESSAVG: 732500 0.16088 -28.4969 -146.486 -28.4969 -18.3627 -3.62915 -146.486 -3.62915 -13.0386 GPRESSAVG: 732500 -7.047 -39.3206 -140.117 -35.5953 -12.0665 -10.5345 -131.159 -2.90471 -16.1438 TIMING: 732500 CPU: 6525.75, 0.0284784/step Wall: 6525.75, 0.0284784/step, 0.154258 hours remaining, 81723 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: 732500 2915.5956 12482.0458 6498.8751 255.8961 -120649.4575 1321.8236 0.0000 0.0000 31799.6781 -65375.5431 309.6605 -65155.2785 -65153.9015 309.4204 -116.2397 -85.3376 459718.6940 -10.4135 -11.7524 PRESSURE: 732550 122.634 -40.1931 255.865 -40.1931 -326.019 92.6179 255.865 92.6179 180.768 GPRESSURE: 732550 124.857 -13.4999 270.829 52.8 -250.035 170.654 218.459 230.431 186.553 PRESSAVG: 732550 -20.6113 -21.1348 59.5749 -21.1348 -19.9239 77.0184 59.5749 77.0184 149.656 GPRESSAVG: 732550 -25.3665 -20.1503 62.8291 -14.1028 -19.8749 77.1415 58.8763 89.4694 148.779 ENERGY: 732550 2912.0640 12337.6044 6516.4975 270.6475 -120458.8739 1248.6618 0.0000 0.0000 31829.9998 -65343.3989 309.9558 -65119.7012 -65131.2791 308.9213 -7.5391 20.4582 460056.2946 36.3735 34.5125 PRESSURE: 732600 46.4356 -316.845 -132.454 -316.845 54.5545 335.897 -132.454 335.897 132.909 GPRESSURE: 732600 92.1626 -314.927 -49.4515 -231.787 189.295 307.408 -199.74 118.647 23.6662 PRESSAVG: 732600 -67.1867 -55.1981 17.2888 -55.1981 -25.365 66.2541 17.2888 66.2541 -94.6712 GPRESSAVG: 732600 -61.1635 -57.1441 18.326 -53.2786 -23.2291 64.4904 11.6669 60.5341 -100.602 ENERGY: 732600 2889.7483 12439.1789 6536.0268 254.2331 -120806.3733 1547.7476 0.0000 0.0000 31958.7598 -65180.6788 311.2096 -64957.6391 -64965.5060 309.9717 77.9662 101.7078 459123.2116 -62.4076 -61.6650 PRESSURE: 732650 -629.317 -185.602 62.2515 -185.602 -142.741 271.009 62.2515 271.009 116.121 GPRESSURE: 732650 -458.419 -68.6967 107.991 -109.687 -144.112 265.84 18.0742 303.559 37.9151 PRESSAVG: 732650 60.3991 -6.4213 -17.2098 -6.4213 45.2028 53.348 -17.2098 53.348 102.997 GPRESSAVG: 732650 61.5335 -0.887117 -17.9751 -4.73952 45.136 53.604 -13.5124 42.0719 104.361 ENERGY: 732650 2906.2829 12450.4951 6569.0862 259.3125 -120763.3468 1335.4312 0.0000 0.0000 31935.7918 -65306.9470 310.9860 -65084.4935 -65088.8240 310.2273 -218.6456 -188.2052 459053.1394 69.5330 70.3435 PRESSURE: 732700 -90.9919 118.07 -180.485 118.07 731.791 -161.128 -180.485 -161.128 -655.796 GPRESSURE: 732700 -109.978 158.031 -55.617 -64.6239 709.888 -197.523 -182.72 -74.515 -543.457 PRESSAVG: 732700 110.663 -82.827 -18.1077 -82.827 3.06456 64.5001 -18.1077 64.5001 26.0008 GPRESSAVG: 732700 111.327 -79.6348 -5.39135 -81.371 -2.33876 66.0692 -31.6747 72.4008 22.8739 ENERGY: 732700 2883.7623 12364.4187 6530.0566 261.0247 -120736.4285 1298.7546 0.0000 0.0000 32163.2235 -65235.1881 313.2007 -65013.9210 -65013.7968 310.9132 -4.9989 18.8179 460141.4810 46.5760 43.9540 PRESSURE: 732750 -476.54 -112.475 175.242 -112.475 -255.93 289.698 175.242 289.698 -249.051 GPRESSURE: 732750 -323.401 -66.5402 180.698 -204.825 -212.627 200.635 285.393 421.08 -407.715 PRESSAVG: 732750 -39.6903 -91.3403 -58.9184 -91.3403 -50.7668 27.6666 -58.9184 27.6666 -29.7928 GPRESSAVG: 732750 -37.9962 -106.777 -75.1878 -91.5569 -53.5467 25.0071 -32.9604 23.3541 -29.0292 ENERGY: 732750 2968.0261 12522.7203 6504.2182 262.1008 -120905.7334 1383.6572 0.0000 0.0000 32115.0749 -65149.9358 312.7318 -64929.2877 -64926.5005 311.4829 -327.1735 -314.5809 459942.7396 -40.0833 -40.1907 PRESSURE: 732800 413.775 10.3401 165.382 10.3401 -386.089 -202.316 165.382 -202.316 44.1339 GPRESSURE: 732800 411.609 67.2192 206.203 111.353 -292.538 -100.85 52.5065 -271.05 9.6151 PRESSAVG: 732800 27.7758 -70.3894 -42.5926 -70.3894 24.3594 24.2879 -42.5926 24.2879 -48.6066 GPRESSAVG: 732800 27.4027 -64.3637 -48.1769 -58.3327 20.184 18.1768 -57.0218 43.521 -45.5828 ENERGY: 732800 2878.0495 12574.2362 6525.6691 272.6231 -120641.5260 1246.2090 0.0000 0.0000 32064.6137 -65080.1254 312.2404 -64856.4040 -64862.5539 312.5572 23.9400 42.8954 459680.9372 1.1762 0.6680 PRESSURE: 732850 -11.3328 151.28 -187.681 151.28 175.94 -283.73 -187.681 -283.73 -149.671 GPRESSURE: 732850 3.59905 91.7924 -175.661 -12.3643 194.09 -290.264 -69.2362 -107.293 -132.704 PRESSAVG: 732850 -14.956 -7.50417 186.24 -7.50417 -21.0493 -14.7512 186.24 -14.7512 38.1535 GPRESSAVG: 732850 -17.178 -2.32918 211.424 -28.897 -21.7403 -0.935282 182.868 -31.3801 38.792 ENERGY: 732850 2925.7837 12502.4163 6465.0447 270.7526 -121076.4902 1688.6820 0.0000 0.0000 31947.8292 -65275.9815 311.1032 -65052.7912 -65054.1824 311.3265 4.9786 21.6618 458805.4939 0.7161 -0.0421 PRESSURE: 732900 -332.093 64.1746 10.1088 64.1746 -60.8387 -90.1647 10.1088 -90.1647 135.319 GPRESSURE: 732900 -211.754 128.533 124.465 37.7816 -88.6261 -191.372 10.9837 -9.82919 138.808 PRESSAVG: 732900 55.6603 1.1968 -70.2579 1.1968 107.681 -4.83471 -70.2579 -4.83471 -86.1715 GPRESSAVG: 732900 59.3668 -5.80438 -88.1836 -3.27515 109.808 -15.2285 -61.9167 -0.43429 -83.9843 ENERGY: 732900 2848.3923 12534.2182 6541.2524 268.1137 -120722.9520 1363.3314 0.0000 0.0000 31839.9683 -65327.6758 310.0528 -65105.7194 -65103.7981 310.1857 -85.8709 -53.8576 459666.1290 25.7233 28.3969 PRESSURE: 732950 -333.973 19.1044 27.4031 19.1044 -306.429 -42.8587 27.4031 -42.8587 -57.2501 GPRESSURE: 732950 -280.147 100.228 -21.8757 -30.6096 -297.847 -42.9338 163.937 61.1319 -30.6903 PRESSAVG: 732950 -73.9842 55.0184 -17.9754 55.0184 50.7823 -27.5875 -17.9754 -27.5875 -26.7284 GPRESSAVG: 732950 -70.9319 52.9324 -9.07263 56.0556 47.7535 -19.067 -15.968 -21.0153 -32.2329 ENERGY: 732950 2936.6411 12421.7579 6472.8667 275.2113 -120820.5631 1423.5290 0.0000 0.0000 31985.5316 -65305.0255 311.4703 -65081.6625 -65083.9010 311.2481 -232.5508 -202.8946 459683.3381 -16.6434 -18.4704 WRITING COORDINATES TO DCD FILE AT STEP 733000 WRITING COORDINATES TO RESTART FILE AT STEP 733000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 733000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 733000 285.676 -86.9076 105.932 -86.9076 -166.915 38.5781 105.932 38.5781 234.043 GPRESSURE: 733000 326.037 -35.7415 16.2318 -90.1775 -96.9108 147.19 97.9633 49.5463 208.659 PRESSAVG: 733000 -0.776015 -94.1775 -12.0875 -94.1775 39.4002 -0.148572 -12.0875 -0.148572 2.98048 GPRESSAVG: 733000 -2.70089 -87.4778 -20.9892 -87.9175 34.8106 -2.27848 -11.9471 3.37658 13.8793 TIMING: 733000 CPU: 6539.82, 0.0281448/step Wall: 6539.82, 0.0281448/step, 0.148542 hours remaining, 81758 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: 733000 2865.0861 12522.2645 6517.6866 269.6523 -120913.0839 1536.6041 0.0000 0.0000 31931.8122 -65269.9780 310.9472 -65042.6428 -65058.6838 310.7117 117.6013 145.9283 458703.6965 13.8682 15.3296 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 733000 PRESSURE: 733050 -158.806 -52.5217 49.9946 -52.5217 -168.947 -58.8483 49.9946 -58.8483 -318.374 GPRESSURE: 733050 -131.385 -41.4055 35.7725 -75.8862 -145.565 -133.049 -44.2133 -56.6107 -331.627 PRESSAVG: 733050 52.6621 -94.1621 -49.1051 -94.1621 -76.1276 -6.39697 -49.1051 -6.39697 -5.57797 GPRESSAVG: 733050 52.6894 -101.968 -42.9556 -97.5499 -66.5671 1.77914 -54.1134 -14.1741 -18.6086 ENERGY: 733050 2844.5933 12543.4302 6486.1195 253.4798 -120641.7431 1173.1129 0.0000 0.0000 32036.9912 -65304.0161 311.9714 -65083.8511 -65073.8338 311.5320 -215.3756 -202.8589 459854.3560 -9.6811 -10.8288 PRESSURE: 733100 -222.284 3.36607 -313.469 3.36607 -291.278 93.1448 -313.469 93.1448 -4.09922 GPRESSURE: 733100 -190.541 -88.3867 -169.46 81.8876 -219.753 -39.0273 -192.571 9.82566 6.27507 PRESSAVG: 733100 -4.84694 -15.5043 -55.6352 -15.5043 -12.9131 17.574 -55.6352 17.574 61.8343 GPRESSAVG: 733100 3.13942 -25.3918 -66.6526 -4.68117 -19.0624 13.065 -41.6698 14.3482 62.4673 ENERGY: 733100 2810.5894 12397.1237 6541.1255 272.4840 -120620.8693 1294.5206 0.0000 0.0000 31867.3092 -65437.7168 310.3191 -65217.1915 -65207.4434 310.2438 -172.5539 -134.6728 459867.7656 14.6914 15.5148 PRESSURE: 733150 -104.048 46.1356 -61.1517 46.1356 315.548 -220.122 -61.1517 -220.122 -271.726 GPRESSURE: 733150 -47.2931 47.9589 -151.684 120.968 222.856 -232.388 -174.06 -137.593 -144.385 PRESSAVG: 733150 0.0781199 62.3312 29.3808 62.3312 -13.0201 -101.561 29.3808 -101.561 -188.634 GPRESSAVG: 733150 -6.77683 66.9105 40.3518 54.804 -13.2338 -103.808 25.7052 -110.566 -185.733 ENERGY: 733150 2952.5164 12447.8560 6524.7678 250.7408 -121064.6507 1687.8689 0.0000 0.0000 31890.6390 -65310.2616 310.5463 -65088.1124 -65089.8142 310.0197 -20.0753 10.3926 458797.5092 -67.1921 -68.5813 PRESSURE: 733200 179.368 39.6237 314.068 39.6237 138.7 -21.551 314.068 -21.551 154.394 GPRESSURE: 733200 257.131 49.0214 248.621 4.48294 136.471 -65.3359 298.022 40.9134 117.935 PRESSAVG: 733200 31.2572 -74.423 -62.2686 -74.423 15.8191 -72.2911 -62.2686 -72.2911 201.4 GPRESSAVG: 733200 38.5572 -80.6029 -72.5272 -69.5088 9.87105 -67.3085 -58.1762 -60.4825 197.919 ENERGY: 733200 2796.4348 12422.4137 6478.2897 262.3893 -120749.9470 1362.6729 0.0000 0.0000 32084.9485 -65342.7981 312.4384 -65123.4359 -65113.2736 310.5229 157.4877 170.5121 458904.8479 82.8256 82.1158 PRESSURE: 733250 59.2706 -89.6294 -119.971 -89.6294 -48.3552 208.293 -119.971 208.293 -8.30442 GPRESSURE: 733250 150.518 -170.114 -1.37815 -224.419 70.6117 150.646 -154.989 89.1918 -147.499 PRESSAVG: 733250 0.640997 48.7905 70.0904 48.7905 -76.3254 -11.9044 70.0904 -11.9044 -40.6615 GPRESSAVG: 733250 -0.335665 68.4022 78.5176 33.1009 -67.7184 -20.96 64.1141 -18.2339 -39.6115 ENERGY: 733250 2845.4318 12488.9112 6524.1437 274.3028 -120702.5190 1358.5416 0.0000 0.0000 31965.0708 -65246.1171 311.2711 -65023.1615 -65026.8220 310.0453 0.8703 24.5434 459454.0055 -38.7820 -35.8885 PRESSURE: 733300 -27.0043 42.2025 104.606 42.2025 357.874 -198.686 104.606 -198.686 -291.685 GPRESSURE: 733300 49.9979 114.354 -73.1747 -45.8048 328.9 -248.331 10.3645 -156.313 -199.309 PRESSAVG: 733300 98.3777 27.9886 -30.4917 27.9886 57.8413 -114.15 -30.4917 -114.15 -41.5997 GPRESSAVG: 733300 105.704 20.4843 -29.0086 23.9268 56.6013 -110.348 -35.9538 -106.991 -39.4515 ENERGY: 733300 2899.5729 12400.2412 6475.0672 267.9140 -120721.8912 1372.5083 0.0000 0.0000 31973.1320 -65333.4555 311.3496 -65115.2971 -65099.3051 311.9456 13.0619 59.8629 458762.1248 38.2065 40.9514 PRESSURE: 733350 189.978 -72.4857 -137.058 -72.4857 294.063 356.162 -137.058 356.162 671.52 GPRESSURE: 733350 224.245 -36.1346 40.4678 -148.097 391.824 378.545 -192.724 435.103 612.574 PRESSAVG: 733350 54.0322 8.59547 -22.0109 8.59547 -4.13163 -70.7643 -22.0109 -70.7643 -1.13846 GPRESSAVG: 733350 53.7627 17.9597 -28.0892 21.0404 -11.3677 -66.948 -18.6296 -75.2524 0.890354 ENERGY: 733350 2911.7264 12464.6916 6493.5536 266.7791 -120675.0020 1420.3899 0.0000 0.0000 31635.5805 -65482.2810 308.0625 -65256.4406 -65272.0986 309.7989 385.1872 409.5476 459530.1830 16.2540 14.4284 PRESSURE: 733400 -179.964 -94.2574 -312.99 -94.2574 100.748 -278.45 -312.99 -278.45 -657.996 GPRESSURE: 733400 -92.2966 15.5894 -139.569 -67.9016 92.0578 -296.554 -143.543 -186.354 -610.716 PRESSAVG: 733400 134.441 -43.0667 99.7736 -43.0667 72.2479 -43.3155 99.7736 -43.3155 -31.7629 GPRESSAVG: 733400 132.045 -44.8384 108.301 -46.559 77.7101 -42.6011 92.5619 -44.1779 -31.9804 ENERGY: 733400 2891.4310 12383.2731 6502.0440 261.8777 -120851.8720 1381.9098 0.0000 0.0000 32002.2385 -65429.0979 311.6330 -65208.2157 -65207.2204 310.2737 -245.7376 -203.6514 459425.0619 58.3088 59.2582 PRESSURE: 733450 34.5537 134.483 319.009 134.483 -627.729 -81.0765 319.009 -81.0765 382.519 GPRESSURE: 733450 -38.7378 139.596 352.411 204.153 -541.671 -109.258 361.273 -47.7956 431.574 PRESSAVG: 733450 -34.096 11.5156 -61.5084 11.5156 -84.1161 -46.9283 -61.5084 -46.9283 -10.8129 GPRESSAVG: 733450 -36.4647 4.78819 -70.9098 11.2904 -79.2611 -50.8928 -56.4728 -48.9798 -6.10315 ENERGY: 733450 2845.9425 12459.7100 6475.6816 244.6486 -120489.1703 1320.7080 0.0000 0.0000 31770.6304 -65371.8492 309.3776 -65151.3662 -65149.5924 310.4280 -70.2188 -49.6116 460497.0040 -43.0083 -40.6096 PRESSURE: 733500 187.341 219.67 -58.5258 219.67 158.766 132.629 -58.5258 132.629 -10.1576 GPRESSURE: 733500 154.057 348.116 -27.9512 191.966 255.875 -3.79152 -60.9535 -19.2783 10.4601 PRESSAVG: 733500 -40.3673 32.3142 35.2276 32.3142 16.3146 -82.7202 35.2276 -82.7202 99.466 GPRESSAVG: 733500 -37.4111 39.0015 41.5425 41.7935 11.5663 -87.1162 42.4889 -81.2851 104.131 TIMING: 733500 CPU: 6553.98, 0.028318/step Wall: 6553.98, 0.028318/step, 0.145523 hours remaining, 81726 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: 733500 2842.9346 12465.0740 6491.6185 258.3574 -120838.9614 1276.2019 0.0000 0.0000 32026.5053 -65478.2697 311.8693 -65259.1495 -65251.4220 310.7882 111.9831 140.1308 459423.2058 25.1377 26.0953 PRESSURE: 733550 182.282 -177.445 83.0039 -177.445 -77.4775 -18.5072 83.0039 -18.5072 -425.646 GPRESSURE: 733550 139.147 -166.123 117.236 -367.668 -55.2169 -25.1606 6.59386 -142.045 -360.32 PRESSAVG: 733550 53.7842 20.7909 66.8315 20.7909 133.986 -16.052 66.8315 -16.052 -111.096 GPRESSAVG: 733550 52.9943 19.7066 66.9895 18.6277 140.796 -10.6007 57.7557 -9.15057 -115.089 ENERGY: 733550 2925.4703 12440.5017 6557.2474 239.5224 -120554.7239 1224.7782 0.0000 0.0000 31746.0675 -65421.1364 309.1385 -65201.1120 -65200.0248 309.6911 -106.9473 -92.1300 459173.3594 25.5582 26.2338 PRESSURE: 733600 -41.8348 -275.626 -143.338 -275.626 526.417 -76.8972 -143.338 -76.8972 -453.611 GPRESSURE: 733600 -8.29568 -283.423 -59.3992 -172.611 582.91 -83.2497 -156.984 -63.7322 -455.9 PRESSAVG: 733600 3.94557 -117.791 -48.2775 -117.791 33.074 -39.0008 -48.2775 -39.0008 -71.6415 GPRESSAVG: 733600 11.3442 -127.506 -50.9602 -110.247 21.2892 -46.8564 -54.0012 -42.9707 -65.1776 ENERGY: 733600 2916.0713 12617.3995 6505.5979 253.1573 -120825.2261 1377.3410 0.0000 0.0000 31776.1156 -65379.5434 309.4311 -65158.8332 -65160.0860 309.4378 10.3239 39.5717 459710.1233 -11.5406 -10.8481 PRESSURE: 733650 222.46 -159.912 -96.4873 -159.912 -231.828 -258.092 -96.4873 -258.092 -4.05024 GPRESSURE: 733650 257.495 -115.674 -119.515 -265.512 -120.681 -149.203 -1.42269 -356.795 -24.539 PRESSAVG: 733650 -0.591089 -25.4606 47.0644 -25.4606 -13.567 -7.66323 47.0644 -7.66323 -11.1185 GPRESSAVG: 733650 -2.87093 -23.2656 51.0346 -22.8966 -12.137 -3.19866 58.0842 -14.7363 -12.6565 ENERGY: 733650 2882.5974 12445.7303 6493.3979 266.2707 -120567.0961 1102.3294 0.0000 0.0000 31965.2840 -65411.4862 311.2732 -65190.9033 -65187.5867 310.6329 -4.4728 37.4250 459536.8016 -8.4256 -9.2215 PRESSURE: 733700 100.685 -329.237 -213.594 -329.237 -146.987 -300.198 -213.594 -300.198 -252.206 GPRESSURE: 733700 25.9393 -219.813 -314.888 -420.407 -116.383 -156.234 -240.837 -325.236 -185.682 PRESSAVG: 733700 -17.6224 -59.8457 -45.2669 -59.8457 -107.155 -7.40185 -45.2669 -7.40185 -24.8645 GPRESSAVG: 733700 -20.4108 -46.8153 -46.8366 -70.5558 -113.779 -17.4938 -46.8166 -3.07677 -29.2507 ENERGY: 733700 2824.9125 12507.2594 6524.2073 253.3855 -120909.6429 1387.1125 0.0000 0.0000 31885.1468 -65527.6190 310.4928 -65303.8282 -65308.3392 310.7991 -99.5027 -92.0419 458385.0021 -49.8806 -54.4803 PRESSURE: 733750 -312.558 115.51 10.9368 115.51 311.511 170.413 10.9368 170.413 -357.151 GPRESSURE: 733750 -34.8201 238.149 -22.7912 154.231 219.526 201.846 54.3803 21.8835 -468.491 PRESSAVG: 733750 -94.0406 -16.6714 67.8216 -16.6714 -60.0809 43.7989 67.8216 43.7989 -50.2387 GPRESSAVG: 733750 -90.2498 -14.441 74.7794 -17.0424 -59.1573 49.524 70.9725 41.7756 -46.4208 ENERGY: 733750 2864.4412 12438.4858 6490.1455 251.9549 -120649.3445 1061.6015 0.0000 0.0000 31975.4866 -65567.2290 311.3725 -65348.5266 -65331.5703 310.9058 -119.3990 -94.5951 458348.8529 -68.1200 -65.2760 PRESSURE: 733800 -65.8247 -288.354 288.477 -288.354 -228.149 65.4096 288.477 65.4096 -149.071 GPRESSURE: 733800 -69.0861 -177.104 207.175 -297.975 -103.948 59.8115 314.03 103.301 -148.642 PRESSAVG: 733800 53.2467 -87.7396 81.0147 -87.7396 27.4948 48.151 81.0147 48.151 83.8432 GPRESSAVG: 733800 51.2442 -103.098 70.2165 -73.5749 32.3795 56.2787 67.6907 47.0363 80.8388 ENERGY: 733800 2890.1769 12439.7129 6466.8675 267.7609 -120859.2755 1307.6658 0.0000 0.0000 31956.1764 -65530.9152 311.1845 -65307.8257 -65309.9784 310.4284 -147.6816 -107.2252 457211.9345 54.8616 54.8208 PRESSURE: 733850 421.707 16.7798 -3.94323 16.7798 661.999 -327.125 -3.94323 -327.125 233.376 GPRESSURE: 733850 424.788 -89.6697 12.6755 -1.15258 622.745 -226.987 118.998 -310.178 300.426 PRESSAVG: 733850 18.2707 -73.0438 51.9474 -73.0438 9.47462 -32.676 51.9474 -32.676 -15.1207 GPRESSAVG: 733850 12.2441 -63.3989 61.401 -68.1164 7.89098 -27.322 63.5818 -28.7836 -6.43092 ENERGY: 733850 2821.1286 12510.6126 6433.6905 251.9320 -120794.6121 1451.2102 0.0000 0.0000 31718.3539 -65607.6842 308.8686 -65381.3651 -65396.5174 310.0466 439.0273 449.3195 457231.0562 4.2082 4.5680 PRESSURE: 733900 -687.336 -73.0575 117.56 -73.0575 -96.3624 -42.6751 117.56 -42.6751 22.8118 GPRESSURE: 733900 -708.854 -125.607 -53.5309 -69.1002 -82.92 -15.2825 84.1665 -14.228 82.8615 PRESSAVG: 733900 -6.92045 31.3308 -34.7459 31.3308 88.4677 -117.861 -34.7459 -117.861 100.75 GPRESSAVG: 733900 -1.77405 27.9667 -35.5596 34.4167 83.0595 -124.461 -29.8546 -115.276 99.7049 ENERGY: 733900 2819.4229 12606.4487 6484.5353 270.1786 -120800.3987 1211.7363 0.0000 0.0000 31776.7608 -65631.3160 309.4373 -65407.4312 -65413.7033 309.9787 -253.6289 -236.3043 459131.5688 60.7657 60.3301 PRESSURE: 733950 -349.425 87.7665 -32.743 87.7665 -44.23 -71.0997 -32.743 -71.0997 4.26104 GPRESSURE: 733950 -353.455 230.386 25.0754 37.739 207.557 -76.8957 -6.82691 -76.544 -169.432 PRESSAVG: 733950 -47.2589 -38.6371 -2.97956 -38.6371 -46.9852 -53.2107 -2.97956 -53.2107 -33.4816 GPRESSAVG: 733950 -41.261 -32.8322 -1.82455 -42.8849 -42.4107 -51.51 -18.286 -60.3953 -43.1714 ENERGY: 733950 2794.6730 12415.6599 6475.7354 268.5253 -120762.1537 1273.2418 0.0000 0.0000 31949.5395 -65584.7787 311.1198 -65364.6998 -65356.7699 309.6814 -129.7981 -105.1097 459064.7600 -42.5752 -42.2810 WRITING COORDINATES TO DCD FILE AT STEP 734000 WRITING COORDINATES TO RESTART FILE AT STEP 734000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 734000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 734000 71.5052 -76.2625 -28.1713 -76.2625 16.2554 -233.604 -28.1713 -233.604 -59.1768 GPRESSURE: 734000 100.974 -55.1595 -115.609 -115.268 19.1758 -64.2682 -5.56231 -54.0346 -36.3249 PRESSAVG: 734000 20.2239 -70.316 0.709388 -70.316 -17.3591 2.39088 0.709388 2.39088 -66.4659 GPRESSAVG: 734000 18.3637 -72.9547 3.47499 -66.528 -23.9775 19.7415 6.82871 8.23424 -60.8913 TIMING: 734000 CPU: 6568.22, 0.0284755/step Wall: 6568.22, 0.0284755/step, 0.142378 hours remaining, 81759 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: 734000 2825.8996 12508.5378 6468.1735 232.3264 -121142.3679 1542.4642 0.0000 0.0000 32104.0246 -65460.9417 312.6242 -65236.9719 -65246.5789 310.4492 9.5279 27.9416 458550.4090 -21.2004 -22.1684 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 734000 PRESSURE: 734050 -216.466 93.695 117.779 93.695 -109.353 28.221 117.779 28.221 205.193 GPRESSURE: 734050 -159.88 213.153 30.9418 18.1866 -101.313 -147.84 17.9867 112.203 168.038 PRESSAVG: 734050 7.06016 118.336 -1.09012 118.336 9.2669 -89.1212 -1.09012 -89.1212 -15.813 GPRESSAVG: 734050 7.82728 109.935 -13.8343 107.612 8.17827 -99.6315 0.540329 -86.7466 -12.9711 ENERGY: 734050 2850.7847 12668.5835 6501.1284 259.4712 -120518.8516 1093.7406 0.0000 0.0000 31701.4542 -65443.6890 308.7040 -65221.3408 -65224.6466 310.8210 -40.2089 -31.0516 459678.3889 0.1714 1.0115 PRESSURE: 734100 -107.258 115.208 83.1007 115.208 -73.3568 110.936 83.1007 110.936 -336.721 GPRESSURE: 734100 -21.0973 24.7965 196.713 -14.0595 -58.147 10.7704 183.888 64.3156 -373.959 PRESSAVG: 734100 -50.2786 12.971 46.4499 12.971 71.4494 -21.7227 46.4499 -21.7227 24.526 GPRESSAVG: 734100 -42.6998 10.2858 58.3739 8.1864 63.053 -23.0071 50.4809 -41.1079 23.0511 ENERGY: 734100 2885.4729 12350.1460 6534.9540 286.0211 -120336.2939 1050.7781 0.0000 0.0000 31837.2293 -65391.6924 310.0262 -65168.2395 -65175.5994 310.4278 -172.4455 -151.0676 458413.2942 15.2323 14.4681 PRESSURE: 734150 -372.397 -148.187 -370.302 -148.187 -31.7545 126.674 -370.302 126.674 -358.978 GPRESSURE: 734150 -319.459 -92.3981 -377.381 -212.771 -62.6952 183.21 -396.718 170.108 -255.406 PRESSAVG: 734150 20.1106 -127.671 52.2789 -127.671 81.1505 -51.2143 52.2789 -51.2143 4.36514 GPRESSAVG: 734150 7.41718 -126.26 40.1175 -129.767 87.5449 -50.1837 61.0733 -39.943 -1.6051 ENERGY: 734150 2827.0483 12461.8820 6583.1125 269.7639 -120751.6495 1323.7698 0.0000 0.0000 31858.3142 -65427.7589 310.2315 -65207.2523 -65201.9092 310.7059 -254.3766 -212.5200 458231.3895 35.2087 31.1190 PRESSURE: 734200 183.508 -110.946 -15.3524 -110.946 -287.798 68.6703 -15.3524 68.6703 63.51 GPRESSURE: 734200 238.707 1.04472 -12.6931 -98.2313 -290.037 90.7616 -79.8345 39.4622 57.674 PRESSAVG: 734200 -9.15874 14.7626 -68.8645 14.7626 -3.91112 -124.805 -68.8645 -124.805 -24.8965 GPRESSAVG: 734200 -9.15384 16.795 -59.2476 11.3698 -14.6826 -124.921 -79.1679 -123.014 -11.5422 ENERGY: 734200 2861.0533 12420.6772 6582.1685 259.9414 -120859.4919 1358.6967 0.0000 0.0000 32047.7467 -65329.2080 312.0762 -65110.1476 -65104.1178 311.0663 -13.5933 2.1147 458642.8487 -12.6554 -11.7929 PRESSURE: 734250 -81.3579 38.1433 -114.656 38.1433 41.4324 -3.25923 -114.656 -3.25923 24.7959 GPRESSURE: 734250 -131.874 -23.8829 -156.043 126.313 124.414 33.276 -92.1054 -42.5884 75.2033 PRESSAVG: 734250 33.3316 -43.3724 -137.402 -43.3724 -73.0532 -122.953 -137.402 -122.953 3.60391 GPRESSAVG: 734250 32.2587 -48.8663 -139.947 -48.2506 -53.1856 -118.439 -142.338 -124.957 -18.5648 ENERGY: 734250 2850.1136 12423.6832 6486.0895 263.6697 -120610.2866 1289.4798 0.0000 0.0000 31862.5105 -65434.7404 310.2724 -65213.1314 -65213.1786 310.6998 -5.0432 22.5813 459722.8275 -12.0392 -13.1639 PRESSURE: 734300 -345.443 -102.782 -13.9436 -102.782 93.6596 31.1738 -13.9436 31.1738 -314.023 GPRESSURE: 734300 -330.345 -49.3769 6.83613 -60.8727 19.9994 93.245 -94.7218 102.185 -209.491 PRESSAVG: 734300 22.6169 -59.9626 -88.6424 -59.9626 -13.4347 27.4015 -88.6424 27.4015 22.5382 GPRESSAVG: 734300 27.5958 -64.3872 -95.3175 -39.6624 -28.7269 16.4824 -84.0275 38.984 29.1907 ENERGY: 734300 2881.7022 12489.9338 6488.9715 255.0951 -121135.2172 1488.7498 0.0000 0.0000 32171.5505 -65359.2144 313.2817 -65140.3783 -65129.1201 310.6848 -188.6022 -173.2788 458690.3356 10.5735 9.3532 PRESSURE: 734350 156.6 68.1113 68.9045 68.1113 52.0665 221.449 68.9045 221.449 -22.1514 GPRESSURE: 734350 89.1603 -40.3164 182.917 189.125 123.251 109.424 -9.09397 280.298 48.023 PRESSAVG: 734350 87.9081 -161.873 46.6305 -161.873 -99.2399 39.1366 46.6305 39.1366 -8.91171 GPRESSAVG: 734350 81.3675 -165.585 47.6969 -176.912 -94.5941 48.5365 47.1376 20.1829 -7.70358 ENERGY: 734350 2918.0774 12561.0773 6525.8216 254.3693 -120852.1823 1269.0225 0.0000 0.0000 31884.2576 -65439.5565 310.4841 -65215.3799 -65221.1312 310.3909 62.1716 86.8114 458348.0559 -6.7478 -6.9767 LDB: TIME 6585.74 LOAD: AVG 2.5761 MAX 2.69806 PROXIES: TOTAL 426 MAXPE 7 MAXPATCH 8 None 0.65807 LDB: TIME 6585.74 LOAD: AVG 2.5761 MAX 2.62742 PROXIES: TOTAL 446 MAXPE 9 MAXPATCH 9 Refine 0.65807 PRESSURE: 734400 -402.901 -229.286 108.867 -229.286 -70.6594 51.9974 108.867 51.9974 -46.643 GPRESSURE: 734400 -356.712 -309.702 -7.03651 -185.735 -27.2445 31.1629 133.345 70.0934 -75.5389 PRESSAVG: 734400 15.8128 -46.889 34.8181 -46.889 114.21 47.142 34.8181 47.142 -7.523 GPRESSAVG: 734400 14.5159 -32.6796 36.6231 -47.6455 113.702 45.3922 36.6892 49.3365 -4.17704 ENERGY: 734400 2877.4451 12473.1991 6453.8267 250.1987 -120576.6815 1242.7025 0.0000 0.0000 31799.0571 -65480.2522 309.6545 -65259.1138 -65255.1218 309.5834 -173.4010 -153.1653 457977.2642 40.8333 41.3470 PRESSURE: 734450 308.505 66.7714 57.9232 66.7714 -519.614 -234.009 57.9232 -234.009 308.073 GPRESSURE: 734450 359.801 -15.2407 44.0907 27.7041 -432.092 -279.911 -54.0628 -285.441 204.63 PRESSAVG: 734450 -29.6532 -93.2991 40.1718 -93.2991 -97.891 -37.5817 40.1718 -37.5817 35.807 GPRESSAVG: 734450 -25.5832 -109.068 36.5731 -80.5035 -90.0817 -40.3013 49.3944 -29.827 29.5823 ENERGY: 734450 2879.1735 12371.7457 6525.2542 276.1009 -120662.8543 1287.0740 0.0000 0.0000 31851.9919 -65471.5142 310.1699 -65253.3329 -65240.3352 309.3415 32.3214 44.1132 458276.0152 -30.5790 -28.6942 PRESSURE: 734500 526.651 -5.96215 -155.199 -5.96215 112.129 156.824 -155.199 156.824 -334.097 GPRESSURE: 734500 509.71 -133.804 -85.867 9.79698 167.229 119.76 -258.908 206.641 -320.748 PRESSAVG: 734500 102.191 -175.031 -23.7464 -175.031 70.0561 -61.8933 -23.7464 -61.8933 -30.9602 GPRESSAVG: 734500 94.4368 -177.543 -10.1315 -190.019 65.0997 -61.5394 -34.8252 -64.1836 -24.6832 TIMING: 734500 CPU: 6582.41, 0.0283936/step Wall: 6582.41, 0.0283936/step, 0.138025 hours remaining, 81729 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: 734500 2849.5627 12377.9443 6549.4231 255.7751 -120758.1339 1337.7223 0.0000 0.0000 31956.5673 -65431.1391 311.1883 -65211.0093 -65205.4942 310.1389 101.5611 118.7302 456798.0630 47.0956 44.9511 PRESSURE: 734550 379.293 -350.175 247.433 -350.175 -233.36 -54.9895 247.433 -54.9895 -208.072 GPRESSURE: 734550 415.467 -355.986 179.889 -162.304 -175.652 -67.1401 224.3 -222.133 -249.62 PRESSAVG: 734550 38.5786 3.91029 47.5329 3.91029 57.8655 65.6902 47.5329 65.6902 -55.1135 GPRESSAVG: 734550 45.6103 19.236 46.0587 5.26124 52.916 58.134 48.2652 51.0199 -60.3708 ENERGY: 734550 2878.4607 12329.6793 6560.1885 281.8510 -120430.7404 1046.9988 0.0000 0.0000 31805.8305 -65527.7316 309.7204 -65305.3834 -65311.9688 309.6463 -20.7131 -3.2684 456663.2228 13.7769 12.7185 PRESSURE: 734600 44.4536 -31.7795 329.365 -31.7795 -53.4383 -23.8933 329.365 -23.8933 338.955 GPRESSURE: 734600 19.5546 -31.4471 341.836 -81.6524 6.98176 28.0131 155.824 89.8011 405.854 PRESSAVG: 734600 45.6018 -43.0883 -38.4508 -43.0883 64.4499 -87.6153 -38.4508 -87.6153 -8.37355 GPRESSAVG: 734600 39.6674 -43.7792 -41.3864 -50.7272 70.8983 -84.3627 -39.8605 -69.6947 -4.72807 ENERGY: 734600 2792.3959 12468.9431 6578.8428 252.6719 -120921.5923 1400.6877 0.0000 0.0000 31937.7000 -65490.3509 311.0045 -65271.1190 -65269.5698 310.8350 109.9903 144.1302 456346.8938 33.8927 35.2792 PRESSURE: 734650 -240.834 -310.925 -6.16455 -310.925 -280.329 -29.8821 -6.16455 -29.8821 -322.129 GPRESSURE: 734650 -183.899 -309.513 -79.3974 -244.196 -182.596 -4.35084 -88.1103 -217.692 -346.835 PRESSAVG: 734650 57.4761 4.28948 227.81 4.28948 -32.3145 14.6512 227.81 14.6512 19.4693 GPRESSAVG: 734650 56.5812 10.622 229.053 9.95686 -36.8211 23.4127 232.398 9.5572 19.2567 ENERGY: 734650 2894.0133 12324.2279 6542.9221 252.1180 -120257.9578 951.0256 0.0000 0.0000 31848.2164 -65445.4346 310.1332 -65223.4741 -65232.8823 310.5159 -281.0973 -237.7767 457766.0346 14.8770 13.0056 PRESSURE: 734700 432.838 0.243869 -229.004 0.243869 428.13 102.779 -229.004 102.779 79.9445 GPRESSURE: 734700 364.508 20.9825 -220.788 36.1471 474.24 19.3959 -108.195 114.183 149.382 PRESSAVG: 734700 45.0471 -47.2009 4.93531 -47.2009 -56.0034 29.7136 4.93531 29.7136 -86.0309 GPRESSAVG: 734700 42.193 -56.2547 -6.21035 -50.3525 -46.1823 18.0554 12.6382 20.6546 -96.4224 ENERGY: 734700 2877.9614 12377.9794 6481.0499 281.2298 -120911.0350 1330.8339 0.0000 0.0000 32109.3731 -65452.6075 312.6763 -65230.4848 -65239.1422 310.3561 313.6374 329.3765 456268.8034 -32.3291 -33.4706 PRESSURE: 734750 -34.1736 137.058 -146.479 137.058 261.341 272.696 -146.479 272.696 -336.964 GPRESSURE: 734750 44.6503 45.9215 -83.0983 112.077 81.7159 161.286 -105.784 258.006 -204.89 PRESSAVG: 734750 28.158 -89.114 -6.98503 -89.114 124.879 103.992 -6.98503 103.992 -47.0831 GPRESSAVG: 734750 24.5464 -100.044 -0.613802 -89.6611 112.916 114.021 -5.09121 105.848 -36.8286 ENERGY: 734750 2858.3192 12438.9633 6511.6149 264.5066 -120570.3004 1274.3455 0.0000 0.0000 31783.7213 -65438.8297 309.5051 -65217.8447 -65219.8422 311.0881 -36.5988 -26.1746 457511.8368 35.3181 33.5446 PRESSURE: 734800 -11.5259 -279.528 -103.461 -279.528 158.581 91.6922 -103.461 91.6922 191.841 GPRESSURE: 734800 54.5633 -248.993 -193.527 -197.646 210.992 138.847 -104.572 -2.02764 93.6551 PRESSAVG: 734800 9.23717 -64.2083 0.87721 -64.2083 36.4716 -68.5012 0.87721 -68.5012 -33.8083 GPRESSAVG: 734800 9.88652 -59.2521 3.40196 -68.1604 33.8824 -78.3719 -15.4113 -54.8093 -40.6708 ENERGY: 734800 2805.4012 12449.0919 6513.8425 260.6107 -120645.5086 1315.7750 0.0000 0.0000 31964.2348 -65336.5525 311.2629 -65115.3237 -65117.9254 310.6419 112.9652 119.7367 457728.5112 3.9668 1.0327 PRESSURE: 734850 18.0032 -49.2579 256.247 -49.2579 -219.259 -545.242 256.247 -545.242 -265.65 GPRESSURE: 734850 -30.9612 -61.8493 233.155 12.9486 -87.9148 -484.897 150.531 -505.442 -208.326 PRESSAVG: 734850 21.0471 -50.1711 64.4507 -50.1711 -7.89021 -76.0998 64.4507 -76.0998 37.0052 GPRESSAVG: 734850 13.7569 -47.2555 59.3485 -37.8388 -6.41113 -73.245 59.0019 -83.0455 43.6629 ENERGY: 734850 2913.1665 12508.4035 6469.3507 264.5503 -120538.3243 1105.5626 0.0000 0.0000 32044.4120 -65232.8787 312.0437 -65010.0245 -65016.5895 311.5667 -155.6351 -109.0673 458282.3086 16.7207 17.0029 PRESSURE: 734900 -200.598 88.6602 -251.714 88.6602 -89.3785 -224.503 -251.714 -224.503 92.0652 GPRESSURE: 734900 -191.304 25.8438 -233.94 25.1864 -164.031 -274.308 -57.1851 -157.689 232.437 PRESSAVG: 734900 -32.8995 -8.76347 -22.0673 -8.76347 100.51 -140.921 -22.0673 -140.921 -12.6065 GPRESSAVG: 734900 -23.9305 -10.9679 -18.6838 -8.49551 97.2783 -145.834 -15.6976 -130.263 -17.8345 ENERGY: 734900 2850.5825 12504.1356 6476.4627 252.1285 -120827.6333 1328.5193 0.0000 0.0000 32169.3137 -65246.4910 313.2600 -65022.7076 -65029.1007 311.5393 -65.9704 -40.9657 458009.7188 18.3346 18.5044 PRESSURE: 734950 152.526 -384.192 -16.2796 -384.192 -211.119 -77.5455 -16.2796 -77.5455 -57.8851 GPRESSURE: 734950 171.877 -315.497 -70.4551 -264.901 -39.0606 -100.077 -113.522 -192.982 -172.509 PRESSAVG: 734950 27.5219 -91.8574 80.9956 -91.8574 -66.6017 -32.3913 80.9956 -32.3913 7.21934 GPRESSAVG: 734950 22.0275 -95.7755 86.0791 -92.5156 -59.0212 -33.9225 86.3537 -47.925 3.8519 ENERGY: 734950 2864.2377 12592.2880 6506.8128 261.2482 -120433.9243 1117.6252 0.0000 0.0000 31865.6948 -65226.0175 310.3034 -65003.0331 -65006.6318 311.4069 -38.8259 -13.2310 458238.4196 -10.6201 -11.0473 PRESSURE: 735000 391.607 -171.012 130.008 -171.012 82.3033 -6.47421 130.008 -6.47421 96.7915 GPRESSURE: 735000 345.873 -124.013 -4.84931 -200.315 164.928 150.301 135.459 103.859 99.538 PRESSAVG: 735000 -43.9668 -114.044 -38.8284 -114.044 3.5641 -50.7391 -38.8284 -50.7391 -81.7834 GPRESSAVG: 735000 -47.6504 -100.126 -53.5107 -113.36 -0.169872 -54.6537 -51.8802 -31.6023 -77.0681 TIMING: 735000 CPU: 6596.63, 0.0284241/step Wall: 6596.63, 0.0284241/step, 0.134225 hours remaining, 81777 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: 735000 2829.4208 12519.6748 6524.8050 252.7149 -120495.3462 1274.8284 0.0000 0.0000 31822.9014 -65271.0008 309.8867 -65046.4729 -65058.4402 310.7380 190.2339 203.4462 458079.1181 -40.7287 -41.6294 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 735000 WRITING COORDINATES TO DCD FILE AT STEP 735000 WRITING COORDINATES TO RESTART FILE AT STEP 735000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 735000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 735050 -616.162 -191.334 -53.4098 -191.334 -186.799 -208.153 -53.4098 -208.153 -109.458 GPRESSURE: 735050 -533.072 -244.443 -71.3472 -41.5682 -244.656 -138.905 -16.1065 -216.116 -46.4459 PRESSAVG: 735050 6.72287 -25.2918 -28.6283 -25.2918 29.0098 -31.6425 -28.6283 -31.6425 -8.85884 GPRESSAVG: 735050 11.6072 -24.949 -41.7133 -25.3439 33.8385 -29.1434 -10.1472 -39.0863 -10.2996 ENERGY: 735050 2954.3383 12586.3742 6505.9070 270.1609 -120742.1060 1299.3608 0.0000 0.0000 31902.3070 -65223.6579 310.6599 -65002.5662 -64997.1479 311.1722 -304.1397 -274.7247 458758.5266 8.9579 11.7154 PRESSURE: 735100 259.223 63.6208 -66.8268 63.6208 -22.5798 -7.67262 -66.8268 -7.67262 -328.376 GPRESSURE: 735100 257.834 44.5696 -55.8326 136.128 54.2539 32.3609 -181.308 -11.6692 -309.485 PRESSAVG: 735100 -35.6197 -62.2204 103.711 -62.2204 -93.4034 9.52962 103.711 9.52962 -23.3034 GPRESSAVG: 735100 -38.8872 -58.7048 115.388 -64.841 -97.9379 9.25699 88.4605 1.42011 -15.1027 ENERGY: 735100 2888.1269 12455.3886 6497.7869 275.2326 -120816.9531 1262.9201 0.0000 0.0000 32164.0487 -65273.4492 313.2087 -65054.9475 -65035.9430 311.8035 -30.5775 0.8678 459151.2789 -50.7755 -50.6426 PRESSURE: 735150 -27.3414 -158.691 -53.2968 -158.691 2.92012 192.916 -53.2968 192.916 -366.826 GPRESSURE: 735150 -21.7899 -211.091 -158.792 -195.02 3.89893 176.27 -25.7903 145.365 -339.965 PRESSAVG: 735150 30.0612 -121.149 -28.4083 -121.149 52.0703 64.6769 -28.4083 64.6769 -3.24894 GPRESSAVG: 735150 34.2237 -104.799 -39.191 -127.019 56.0491 69.5501 -39.7399 67.5932 -3.79756 ENERGY: 735150 2843.2950 12650.1656 6520.1285 246.9638 -120629.3268 1101.7336 0.0000 0.0000 32020.4406 -65246.5997 311.8103 -65020.7982 -65031.0173 311.4656 -130.4156 -119.2855 458540.6808 26.2942 28.8251 PRESSURE: 735200 482.048 -163.147 -142.003 -163.147 23.7124 132.979 -142.003 132.979 -166.924 GPRESSURE: 735200 485.433 -7.36508 -83.6495 -231.072 19.4569 43.6453 -143.883 127.203 -82.6694 PRESSAVG: 735200 8.7375 43.1219 79.3243 43.1219 -24.0227 -25.7316 79.3243 -25.7316 35.9776 GPRESSAVG: 735200 8.47943 30.4917 86.918 48.9433 -25.3603 -30.5245 93.0735 -34.4727 41.5773 ENERGY: 735200 2878.5804 12495.7868 6544.6007 262.7619 -120774.2677 1378.3090 0.0000 0.0000 31991.3431 -65222.8859 311.5269 -64998.7680 -65003.0255 312.1458 112.9454 140.7402 457319.4594 6.8975 8.2322 PRESSURE: 735250 -84.8013 48.7797 101.145 48.7797 76.9282 37.2937 101.145 37.2937 104.017 GPRESSURE: 735250 -90.1226 172.44 -53.118 10.7836 155.825 181.684 -23.6733 -24.054 59.5014 PRESSAVG: 735250 45.14 -23.3018 -47.6315 -23.3018 30.7068 15.6204 -47.6315 15.6204 10.8796 GPRESSAVG: 735250 44.4598 -21.5082 -49.9166 -25.5049 19.4107 17.6867 -62.3376 29.5532 13.7967 ENERGY: 735250 2923.2441 12651.6379 6546.5796 236.8979 -120884.6774 1336.4512 0.0000 0.0000 31956.1635 -65233.7031 311.1843 -65009.2571 -65013.8586 311.3372 32.0479 41.7344 458068.7488 28.9088 25.8891 PRESSURE: 735300 -92.4947 116.957 -48.8905 116.957 -125.621 161.429 -48.8905 161.429 -240.705 GPRESSURE: 735300 -206.144 113.632 -87.4393 180.611 -0.465192 155.026 -153.437 92.2339 -162.188 PRESSAVG: 735300 67.9038 11.6855 71.7731 11.6855 111.742 -68.9104 71.7731 -68.9104 -2.90116 GPRESSAVG: 735300 54.154 10.4701 66.0285 20.5358 129.351 -70.0035 78.4835 -62.7546 -10.4566 ENERGY: 735300 2940.2252 12489.4587 6525.8129 229.4923 -120939.0832 1541.5965 0.0000 0.0000 32066.8269 -65145.6707 312.2620 -64918.2642 -64935.2666 313.2116 -152.9402 -122.9324 457596.8815 58.9150 57.6826 PRESSURE: 735350 328.409 -430.998 -18.6502 -430.998 459.966 61.99 -18.6502 61.99 319.48 GPRESSURE: 735350 351.407 -374.442 -17.6121 -455.226 419.254 72.3579 -26.4635 116.966 345.005 PRESSAVG: 735350 -17.6102 -61.272 49.7921 -61.272 27.7187 104.58 49.7921 104.58 -62.7335 GPRESSAVG: 735350 -17.7259 -53.6756 56.9369 -68.0981 19.7788 113.052 44.8611 99.4239 -56.8317 ENERGY: 735350 2874.4245 12432.6704 6602.4020 284.7508 -120469.4897 1333.2489 0.0000 0.0000 31824.2153 -65117.7777 309.8994 -64893.1438 -64899.0916 313.0346 369.2850 371.8887 458580.0430 -17.5417 -18.2596 PRESSURE: 735400 -139.544 -186.105 -366.944 -186.105 -311.314 149.807 -366.944 149.807 29.6391 GPRESSURE: 735400 -205.803 -198.595 -341.383 -84.1459 -260.167 135.987 -207.739 37.5544 119.824 PRESSAVG: 735400 -77.0895 -76.9544 91.3762 -76.9544 21.2214 -81.3773 91.3762 -81.3773 -41.2149 GPRESSAVG: 735400 -69.6279 -82.5948 90.9761 -72.7082 20.3226 -86.0404 88.6448 -85.8706 -41.5049 ENERGY: 735400 2954.0611 12436.4287 6537.7743 257.7759 -121034.0247 1609.7530 0.0000 0.0000 32054.4290 -65183.8028 312.1412 -64961.7184 -64958.3339 312.0520 -140.4060 -115.3820 458217.5736 -32.3610 -30.2701 PRESSURE: 735450 -82.6107 -164.858 106.053 -164.858 -123.628 -326.85 106.053 -326.85 182.455 GPRESSURE: 735450 -11.8486 -83.8548 117.403 -278.91 -31.9237 -145.146 44.6137 -161.872 100.693 PRESSAVG: 735450 41.4362 0.352821 40.8098 0.352821 66.0275 32.2713 40.8098 32.2713 17.9725 GPRESSAVG: 735450 33.9981 -4.51911 39.3045 -5.57404 67.3261 33.9377 51.3247 30.551 20.1151 ENERGY: 735450 2877.4272 12519.7928 6569.0305 253.4027 -120789.6112 1320.3786 0.0000 0.0000 31961.8949 -65287.6844 311.2401 -65064.8769 -65064.1558 312.2725 -7.9278 18.9734 458789.2244 41.8121 40.4797 PRESSURE: 735500 124.584 -163.215 79.1102 -163.215 170.892 -56.9557 79.1102 -56.9557 -215.318 GPRESSURE: 735500 -13.488 -139.375 132.022 -165.082 268.183 -170.238 -1.20057 -80.9438 -133.179 PRESSAVG: 735500 13.0475 -49.7291 46.7696 -49.7291 -29.6147 -33.8339 46.7696 -33.8339 -3.70666 GPRESSAVG: 735500 12.2973 -64.7084 43.5762 -48.761 -31.2397 -33.5878 41.0236 -32.0481 -4.27503 TIMING: 735500 CPU: 6610.77, 0.028284/step Wall: 6610.77, 0.028284/step, 0.129635 hours remaining, 81735 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: 735500 2909.2274 12370.6940 6580.1606 263.8054 -120733.1726 1448.3300 0.0000 0.0000 31909.6708 -65251.2844 310.7316 -65028.6093 -65028.0514 311.8351 26.7191 40.5052 458575.0632 -6.7580 -7.7391 PRESSURE: 735550 -258.187 368.386 -155.579 368.386 367.195 -31.979 -155.579 -31.979 -268.694 GPRESSURE: 735550 -278.196 365.705 121.853 363.182 302.856 -77.3673 -131.189 -106.07 -121.068 PRESSAVG: 735550 -6.34814 -83.8307 86.9193 -83.8307 -22.9712 38.2787 86.9193 38.2787 -2.01193 GPRESSAVG: 735550 -8.27712 -69.8975 88.9823 -91.9604 -22.7307 40.2917 85.73 40.4501 2.08068 ENERGY: 735550 2881.7810 12417.9519 6614.0617 255.6143 -121019.8641 1607.9580 0.0000 0.0000 32076.5679 -65165.9293 312.3568 -64943.3027 -64942.4975 311.4011 -53.2285 -32.1360 458881.9670 -10.4437 -9.6424 PRESSURE: 735600 250.469 -201.524 185.562 -201.524 108.735 24.4169 185.562 24.4169 641.779 GPRESSURE: 735600 276.335 -246.625 182.365 -113.043 206.171 240.723 177.921 -183.4 613.589 PRESSAVG: 735600 -3.38007 -38.0783 58.8159 -38.0783 22.982 94.6573 58.8159 94.6573 99.0034 GPRESSAVG: 735600 -5.65197 -43.6287 64.6309 -26.9717 31.452 86.7635 55.7272 93.3174 90.9093 ENERGY: 735600 2913.1421 12371.5659 6577.3081 245.0826 -120973.9654 1698.0321 0.0000 0.0000 31931.8145 -65237.0202 310.9472 -65013.0973 -65018.3747 311.2080 333.6611 365.3651 459060.0099 39.5351 38.9031 PRESSURE: 735650 57.2286 -41.548 52.2553 -41.548 -160.928 296.487 52.2553 296.487 -301.384 GPRESSURE: 735650 144.784 -85.5044 -99.0617 -151.645 -216.413 333.619 -3.46065 204.296 -232.542 PRESSAVG: 735650 8.57894 40.2027 183.664 40.2027 -66.6975 -71.7122 183.664 -71.7122 -24.914 GPRESSAVG: 735650 8.32888 38.0679 178.405 35.4421 -72.0688 -63.8544 185.123 -75.3661 -27.3493 ENERGY: 735650 3025.5236 12471.7280 6547.3764 246.2661 -120717.2179 1388.0165 0.0000 0.0000 31894.2766 -65144.0308 310.5817 -64920.4960 -64922.5949 311.2956 -135.0277 -101.3904 459418.5421 -27.6775 -30.3631 PRESSURE: 735700 -339.673 172.879 38.3552 172.879 55.2775 -9.04162 38.3552 -9.04162 343.486 GPRESSURE: 735700 -155.383 266.29 -32.304 160.721 83.7005 69.8158 112.915 73.0651 230.235 PRESSAVG: 735700 5.76111 -92.4493 19.2649 -92.4493 -79.0922 10.3824 19.2649 10.3824 -49.5999 GPRESSAVG: 735700 10.3321 -92.7972 14.8931 -92.0512 -81.8472 11.0005 13.7111 15.5325 -45.9173 ENERGY: 735700 2911.3226 12431.2983 6535.4039 262.7064 -120771.9539 1383.5077 0.0000 0.0000 31934.6256 -65313.0894 310.9746 -65090.0077 -65088.5327 311.2255 19.6967 52.8507 458946.2364 -40.9770 -39.1442 PRESSURE: 735750 0.561198 -165.778 -339.443 -165.778 -43.0438 120.333 -339.443 120.333 291.6 GPRESSURE: 735750 178.536 -158.046 -241.682 -80.3299 -103.807 124.19 -166.435 171.061 286.271 PRESSAVG: 735750 -99.9809 0.515068 15.4485 0.515068 -13.7489 35.8555 15.4485 35.8555 28.7185 GPRESSAVG: 735750 -95.5114 12.49 24.6434 5.16045 -11.4812 24.639 21.6137 34.5538 17.2652 ENERGY: 735750 2943.5324 12498.2645 6573.6202 263.3769 -120969.8276 1442.2347 0.0000 0.0000 32008.5418 -65240.2570 311.6944 -65019.2543 -65010.0612 311.1419 83.0393 120.3334 458416.0189 -28.3371 -29.9091 PRESSURE: 735800 113.659 114.575 111.629 114.575 -505.287 -9.65756 111.629 -9.65756 -201.96 GPRESSURE: 735800 58.9145 -46.2348 21.8922 184.702 -415.283 -90.7596 112.897 -13.3839 -145.143 PRESSAVG: 735800 -48.0758 33.8157 177.057 33.8157 77.6943 101.438 177.057 101.438 -13.3808 GPRESSAVG: 735800 -63.2433 27.205 165.131 31.0811 85.8163 94.1859 179.007 100.001 -7.3898 ENERGY: 735800 2958.7406 12520.8685 6634.3947 268.3428 -120944.3236 1526.2307 0.0000 0.0000 31847.1018 -65188.6443 310.1223 -64963.6761 -64973.4860 310.9510 -197.8624 -167.1704 458088.0723 5.4126 5.0611 PRESSURE: 735850 3.76147 -299.833 -8.93353 -299.833 -250.2 133.472 -8.93353 133.472 -171.358 GPRESSURE: 735850 83.6782 -142.12 -25.208 -174.264 -301.07 74.8959 -37.4155 23.6774 -105.707 PRESSAVG: 735850 52.1673 64.742 -83.6769 64.742 -45.7619 -64.9962 -83.6769 -64.9962 30.5057 GPRESSAVG: 735850 54.3588 67.7791 -77.0817 66.3556 -50.4957 -60.5667 -78.6715 -63.2042 31.2061 ENERGY: 735850 2870.8029 12484.3925 6593.8786 256.5154 -120773.9921 1250.1542 0.0000 0.0000 32093.8074 -65224.4410 312.5247 -65004.8735 -64989.9221 311.6351 -139.2656 -107.6996 459007.9934 12.3037 11.6897 PRESSURE: 735900 649.227 21.7523 -548.531 21.7523 92.6919 -372.211 -548.531 -372.211 301.464 GPRESSURE: 735900 589.616 40.0913 -521.389 -40.1108 151.936 -265.579 -543.761 -277.85 386.814 PRESSAVG: 735900 -0.121369 -134.566 -18.7349 -134.566 46.2841 44.6084 -18.7349 44.6084 75.7903 GPRESSAVG: 735900 2.09956 -134.992 -22.1749 -148.707 46.9226 47.6537 -31.2697 45.6408 69.9663 ENERGY: 735900 2854.5623 12594.8709 6627.4067 247.2203 -121251.4351 1704.9340 0.0000 0.0000 32021.8939 -65200.5470 311.8244 -64974.3064 -64985.5092 311.2453 347.7942 376.1217 458466.8282 40.6510 39.6628 PRESSURE: 735950 156.831 124.743 -307.118 124.743 -107.81 13.8559 -307.118 13.8559 -207.401 GPRESSURE: 735950 180.921 281.982 -384.371 50.0093 -145.462 53.8841 -325.928 -98.6139 -165.429 PRESSAVG: 735950 -13.6486 -4.05612 -35.2307 -4.05612 10.5226 -20.0716 -35.2307 -20.0716 -78.4242 GPRESSAVG: 735950 -18.2506 13.746 -29.3141 -3.4441 1.14998 -20.9634 -34.4081 -12.7923 -70.3894 ENERGY: 735950 2889.1334 12649.7534 6578.2732 265.0133 -120831.0026 1475.8641 0.0000 0.0000 31864.8697 -65108.0955 310.2953 -64879.4118 -64900.8509 311.6375 -52.7932 -43.3233 459296.8260 -27.1834 -29.1633 WRITING COORDINATES TO DCD FILE AT STEP 736000 WRITING COORDINATES TO RESTART FILE AT STEP 736000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 736000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 736000 -295.198 -151.033 73.7185 -151.033 228.865 218.311 73.7185 218.311 34.4455 GPRESSURE: 736000 -243.733 -193.251 177.243 -257.772 320.723 173.031 -98.4744 320.017 -35.6302 PRESSAVG: 736000 -99.1742 9.18144 -93.2187 9.18144 2.38959 100.435 -93.2187 100.435 -6.22394 GPRESSAVG: 736000 -96.656 -15.7833 -87.9801 24.5704 5.41825 92.9366 -96.3339 94.7741 -7.6523 TIMING: 736000 CPU: 6625.1, 0.0286726/step Wall: 6625.1, 0.0286726/step, 0.127434 hours remaining, 81765 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: 736000 2984.3192 12494.1559 6554.8760 256.6841 -121006.6484 1407.5719 0.0000 0.0000 32146.9128 -65162.1285 313.0418 -64938.7653 -64937.8833 310.7209 -10.6290 13.7863 459090.1937 -34.3362 -32.9633 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 736000 PRESSURE: 736050 -424.712 253.07 277.119 253.07 118.849 -119.254 277.119 -119.254 -670.454 GPRESSURE: 736050 -353.461 117.804 186.54 244.481 118.258 56.4705 194.981 4.59747 -638.551 PRESSAVG: 736050 71.9488 91.2616 -96.1979 91.2616 94.6073 -31.5571 -96.1979 -31.5571 36.6033 GPRESSAVG: 736050 82.7557 95.2449 -104.986 83.9701 89.2771 -28.953 -98.9269 -22.2406 33.0862 ENERGY: 736050 2937.6279 12613.9427 6582.8465 270.6013 -121004.8597 1481.7810 0.0000 0.0000 31965.0786 -65152.9818 311.2712 -64932.3183 -64918.9342 311.5109 -325.4392 -291.2511 460013.1097 67.7198 68.3730 PRESSURE: 736100 310.991 -48.5069 -253.592 -48.5069 -432.17 230.372 -253.592 230.372 -2.93042 GPRESSURE: 736100 301.84 39.2278 -13.7282 -74.6038 -360.293 187.134 -219.694 124.933 52.6183 PRESSAVG: 736100 0.633124 42.1922 -11.1549 42.1922 -74.3544 -51.3467 -11.1549 -51.3467 -58.3295 GPRESSAVG: 736100 -0.785163 54.5535 -12.0203 32.4219 -75.0457 -52.2431 -1.66136 -53.5084 -53.4227 ENERGY: 736100 2990.1415 12733.9579 6587.4326 288.9077 -120696.5702 1433.2088 0.0000 0.0000 31708.7497 -64954.1718 308.7751 -64723.9881 -64749.6558 312.5263 -41.3698 -1.9451 460255.5096 -44.0169 -43.0845 PRESSURE: 736150 -750.556 52.0014 -174.506 52.0014 -138.182 -192.939 -174.506 -192.939 -218.899 GPRESSURE: 736150 -703.581 -2.42481 -166.02 108.489 -55.5918 -108.919 -149.863 -144.507 -256.881 PRESSAVG: 736150 32.3846 14.4857 119.904 14.4857 -68.5755 59.899 119.904 59.899 21.307 GPRESSAVG: 736150 25.4037 19.2534 112.85 34.6987 -65.0347 64.8606 130.998 66.3951 26.3515 ENERGY: 736150 2942.7361 12586.6845 6592.9526 263.3447 -120371.5651 1056.9181 0.0000 0.0000 31971.4385 -64957.4905 311.3331 -64729.5373 -64742.8063 311.3455 -369.2124 -338.6844 460445.1499 -4.9613 -4.4265 PRESSURE: 736200 140.53 43.5549 -88.2396 43.5549 81.2197 -225.002 -88.2396 -225.002 -182.105 GPRESSURE: 736200 222.113 76.7928 -202.812 45.9676 -101.313 -343.543 -214.063 -326.297 31.2691 PRESSAVG: 736200 -20.217 -32.2884 10.165 -32.2884 74.0831 7.59332 10.165 7.59332 83.5018 GPRESSAVG: 736200 -11.7402 -32.1724 13.0857 -47.8665 68.754 7.55713 4.87717 0.629109 83.1149 ENERGY: 736200 2926.6253 12667.8822 6571.1457 253.9724 -120866.7724 1541.1343 0.0000 0.0000 32001.0163 -64904.9962 311.6211 -64682.5391 -64676.1188 312.9506 13.2148 50.6896 458596.3286 45.7893 46.7096 PRESSURE: 736250 25.2385 11.5892 -179.873 11.5892 80.4486 90.0011 -179.873 90.0011 -153.907 GPRESSURE: 736250 42.1851 6.0677 -191.128 42.0966 150.561 -41.5481 -120.298 -10.2561 -164.586 PRESSAVG: 736250 6.14494 21.0987 -20.0904 21.0987 -18.0551 -51.5854 -20.0904 -51.5854 3.58418 GPRESSAVG: 736250 4.69355 16.882 -21.1285 28.5525 -15.8914 -47.6161 -16.9359 -60.4023 5.63462 ENERGY: 736250 2948.8241 12669.9800 6551.7478 254.2174 -120697.4543 1355.3835 0.0000 0.0000 32015.7864 -64901.5152 311.7649 -64675.3538 -64682.2464 313.2469 -16.0733 9.3868 458686.3158 -2.7753 -1.8544 PRESSURE: 736300 259.613 -5.67852 -479.982 -5.67852 -468.189 140.149 -479.982 140.149 141.182 GPRESSURE: 736300 311.331 -138.904 -286.084 -134.329 -313.1 203.683 -481.138 40.9737 -4.60165 PRESSAVG: 736300 88.8434 55.0496 -98.2998 55.0496 25.447 74.7203 -98.2998 74.7203 139.246 GPRESSAVG: 736300 90.0098 44.1168 -93.9877 53.1267 16.6402 74.2167 -99.2394 79.7305 143.265 ENERGY: 736300 2907.8965 12579.6055 6558.2608 281.5989 -120936.2927 1479.3060 0.0000 0.0000 32226.2020 -64903.4230 313.8139 -64679.3178 -64678.2879 312.9537 -22.4645 -2.1236 458051.4080 84.5120 83.3049 PRESSURE: 736350 -182.559 -104.255 195.349 -104.255 -141.767 308.234 195.349 308.234 -72.3703 GPRESSURE: 736350 17.583 -169.487 146.602 -78.8461 -113.524 189.127 273.786 314.485 -169.07 PRESSAVG: 736350 -28.7842 -13.2347 0.457083 -13.2347 -8.62917 70.2385 0.457083 70.2385 23.8691 GPRESSAVG: 736350 -16.585 -12.8879 -6.3874 -14.9012 -1.61237 67.5427 0.931644 74.5457 15.7394 ENERGY: 736350 2917.0308 12639.0859 6583.6468 273.6754 -120753.2214 1424.7193 0.0000 0.0000 32001.5011 -64913.5622 311.6258 -64686.8682 -64692.1841 313.4168 -132.2320 -88.3368 459305.1692 -4.5148 -0.8193 PRESSURE: 736400 152.32 -348.362 112.201 -348.362 59.4202 -90.5227 112.201 -90.5227 -36.3588 GPRESSURE: 736400 110.569 -425.326 227.821 -313.49 50.9201 52.4932 239.814 -92.1535 92.0979 PRESSAVG: 736400 -43.5718 -37.0954 65.2751 -37.0954 -63.1372 30.3114 65.2751 30.3114 -66.3867 GPRESSAVG: 736400 -47.5 -27.7275 64.44 -38.9657 -61.6901 38.3626 65.2186 21.3715 -60.0294 ENERGY: 736400 2888.9599 12477.1312 6563.3283 278.0991 -120499.4094 1196.3250 0.0000 0.0000 32167.7281 -64927.8378 313.2445 -64706.8341 -64692.8574 312.3519 58.4606 84.5289 460673.1663 -57.6986 -56.4065 PRESSURE: 736450 113.967 119.552 128.435 119.552 -150.984 -356.365 128.435 -356.365 338.961 GPRESSURE: 736450 56.9278 -29.4807 112.55 117.707 -66.7388 -255.142 -53.756 -365.074 327.057 PRESSAVG: 736450 9.03146 20.9545 -11.9737 20.9545 16.1802 -72.1235 -11.9737 -72.1235 -16.5431 GPRESSAVG: 736450 13.6684 7.36404 -16.5148 28.4573 19.4323 -87.6172 -12.667 -50.8431 -19.8685 ENERGY: 736450 2900.6555 12679.7325 6579.6088 264.1902 -121140.4801 1603.9164 0.0000 0.0000 32078.2658 -65034.1110 312.3734 -64804.9070 -64818.3384 312.0675 100.6481 105.7488 458749.2954 2.8895 4.4107 PRESSURE: 736500 255.628 -39.959 -10.812 -39.959 -148.059 14.3846 -10.812 14.3846 208.873 GPRESSURE: 736500 319.22 -77.38 -135.355 -56.4018 -169.576 65.8683 54.5917 -7.06137 226.174 PRESSAVG: 736500 -22.43 23.8959 -8.84545 23.8959 170.607 56.2751 -8.84545 56.2751 35.7896 GPRESSAVG: 736500 -21.9896 24.6195 -11.9441 28.5889 172.922 61.0445 -12.7921 46.4067 39.3781 TIMING: 736500 CPU: 6639.3, 0.0283823/step Wall: 6639.3, 0.0283823/step, 0.122202 hours remaining, 81744 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: 736500 2922.7181 12729.3198 6563.7065 249.3739 -121226.7358 1585.8718 0.0000 0.0000 32059.4937 -65116.2520 312.1906 -64891.6918 -64887.4924 312.7210 105.4807 125.2729 458196.5478 61.3222 63.4368 PRESSURE: 736550 301.416 -104.983 -170.73 -104.983 -3.05498 -40.6199 -170.73 -40.6199 330.563 GPRESSURE: 736550 248.582 -42.9042 -14.0562 82.0126 51.8481 161.543 -234.395 -284.959 432.12 PRESSAVG: 736550 27.9784 29.1271 22.1446 29.1271 -30.1064 76.8189 22.1446 76.8189 -0.458925 GPRESSAVG: 736550 21.2461 29.1147 33.7098 30.7309 -25.8788 81.71 22.3786 68.0581 8.47143 ENERGY: 736550 2863.3417 12622.8204 6587.4833 271.6240 -120826.8198 1308.7245 0.0000 0.0000 31944.8294 -65227.9966 311.0740 -65005.2489 -64995.8789 311.4297 209.6414 244.1835 458811.1220 -0.8623 1.2796 PRESSURE: 736600 -153.718 -124.206 28.9118 -124.206 139.991 -102.283 28.9118 -102.283 229.935 GPRESSURE: 736600 0.730289 -139.824 -212.78 -148.997 100.217 54.6147 -69.5445 -2.68864 212.765 PRESSAVG: 736600 -221.225 64.5768 -9.80723 64.5768 -27.1818 83.3755 -9.80723 83.3755 87.5712 GPRESSAVG: 736600 -202.432 69.2795 -8.00734 68.1207 -42.4089 78.8563 -17.2716 97.269 79.9752 ENERGY: 736600 2883.5831 12455.6007 6557.7098 275.7871 -120783.5594 1313.6635 0.0000 0.0000 32165.0161 -65132.1992 313.2181 -64909.0706 -64902.4797 311.4697 72.0695 104.5707 458950.0974 -53.6120 -54.9553 PRESSURE: 736650 532.819 -200.027 -505.296 -200.027 89.6542 93.1098 -505.296 93.1098 474.232 GPRESSURE: 736650 449.147 -280.513 -510.352 -150.385 160.845 100.521 -614.301 23.9473 539.38 PRESSAVG: 736650 72.8712 -86.8299 -171.142 -86.8299 25.5512 116.34 -171.142 116.34 0.801078 GPRESSAVG: 736650 65.9618 -93.7419 -175.801 -91.6774 32.2911 112.379 -173.163 122.828 -0.454561 ENERGY: 736650 2935.0499 12592.9247 6531.3344 273.5336 -121084.0870 1527.9212 0.0000 0.0000 32097.1396 -65126.1835 312.5571 -64903.8796 -64891.5965 311.8735 365.5683 383.1242 457256.3169 33.0745 32.5995 PRESSURE: 736700 -245.565 320.423 -84.877 320.423 194.802 77.5483 -84.877 77.5483 -50.2211 GPRESSURE: 736700 -125.211 415.974 -82.0574 316.013 128.157 99.1026 -119.746 219.706 -14.7484 PRESSAVG: 736700 77.0111 203.338 -166.992 203.338 -15.4595 -47.4241 -166.992 -47.4241 14.1697 GPRESSAVG: 736700 78.5926 203.29 -171.812 215.542 -15.1119 -40.2284 -166.24 -68.009 20.6637 ENERGY: 736700 2936.6027 12581.9984 6554.6377 263.3037 -121159.0580 1399.8795 0.0000 0.0000 32191.4402 -65231.1959 313.4754 -65005.7984 -65005.6945 312.5422 -33.6613 -3.9341 458473.9820 25.2405 28.0481 PRESSURE: 736750 -202.995 -36.3189 54.5411 -36.3189 654.216 37.3742 54.5411 37.3742 361.272 GPRESSURE: 736750 -202.674 47.3093 76.3255 -181.293 689.798 51.835 24.681 16.7412 374.167 PRESSAVG: 736750 7.5186 -45.2727 56.9697 -45.2727 38.8425 57.0806 56.9697 57.0806 -16.1558 GPRESSAVG: 736750 11.0173 -45.7417 56.9282 -54.2943 33.1543 48.8935 54.3785 60.3018 -15.4373 ENERGY: 736750 2959.0304 12625.5046 6512.0934 257.5309 -121090.5301 1329.6137 0.0000 0.0000 32115.3560 -65291.4012 312.7345 -65069.2670 -65058.6460 311.9907 270.8309 287.0970 457146.5891 10.0684 9.5781 PRESSURE: 736800 364.441 107.729 -100.76 107.729 77.4152 -125.418 -100.76 -125.418 -358.678 GPRESSURE: 736800 356.201 109.847 18.4563 15.2066 82.2458 67.6927 -266.231 -52.6223 -292.671 PRESSAVG: 736800 150.357 53.2818 -133.445 53.2818 126.197 50.3789 -133.445 50.3789 92.6765 GPRESSAVG: 736800 151.962 49.8478 -140.64 53.8449 126.474 60.2571 -120.553 60.8083 94.1721 ENERGY: 736800 2975.4069 12669.4662 6464.8231 260.3529 -121097.9792 1465.8280 0.0000 0.0000 31866.0219 -65396.0803 310.3066 -65170.9188 -65173.8943 311.6724 27.7260 48.5922 457465.8312 123.0770 124.2027 PRESSURE: 736850 -241.082 411.004 209.001 411.004 155.686 225.784 209.001 225.784 -323.029 GPRESSURE: 736850 -137.437 326.861 258.057 275.699 105.527 198.549 272.25 115.885 -326.387 PRESSAVG: 736850 -57.5258 -59.8976 104.752 -59.8976 -168.966 102.029 104.752 102.029 -24.9217 GPRESSAVG: 736850 -56.674 -56.7895 115.405 -63.1382 -166.131 111.345 92.4913 86.3262 -20.9152 ENERGY: 736850 2911.5693 12596.4644 6511.4725 262.2469 -120887.7640 1243.3204 0.0000 0.0000 31892.4492 -65470.2413 310.5639 -65244.2162 -65250.8004 310.8365 -136.1413 -119.4323 458988.5685 -83.8044 -81.2399 PRESSURE: 736900 545.308 -80.1489 -276.475 -80.1489 18.2774 29.2241 -276.475 29.2241 652.407 GPRESSURE: 736900 599.746 -114.554 -291.486 -106.954 78.0763 74.5237 -183.271 194.052 620.824 PRESSAVG: 736900 71.2804 97.9397 5.70084 97.9397 6.76777 10.1254 5.70084 10.1254 -14.5572 GPRESSAVG: 736900 67.7838 89.8589 11.3594 93.9223 6.48622 1.90096 -0.988191 24.66 -13.5559 ENERGY: 736900 2841.1419 12588.3447 6543.1553 276.5299 -121077.4185 1388.1522 0.0000 0.0000 31994.3339 -65445.7605 311.5560 -65225.5001 -65210.6126 310.8509 405.3309 432.8821 457539.5309 21.1636 20.2380 PRESSURE: 736950 -105.69 163.225 114.214 163.225 -476.233 -156.805 114.214 -156.805 136.028 GPRESSURE: 736950 -194.805 55.4152 -58.0478 334.032 -314.373 -62.8395 79.2596 -12.6196 189.867 PRESSAVG: 736950 58.9892 68.6192 -23.9422 68.6192 -16.2976 18.145 -23.9422 18.145 18.7608 GPRESSAVG: 736950 61.8179 69.9178 -25.0652 72.0918 -11.7549 20.9562 -11.9702 15.3582 15.579 ENERGY: 736950 2948.6563 12567.9252 6539.4975 287.7700 -120907.8689 1244.6775 0.0000 0.0000 31826.0873 -65493.2551 309.9177 -65269.0555 -65269.6564 310.3758 -148.6317 -106.4370 457748.6676 20.4841 21.8807 PRESSURE: 737000 331.198 -208.52 36.4154 -208.52 -760.12 304.947 36.4154 304.947 198.292 GPRESSURE: 737000 314.481 -19.5973 31.7592 -229.462 -644.729 265.883 130.264 312.183 161.294 PRESSAVG: 737000 -26.6897 54.6706 26.6511 54.6706 -41.9346 47.4216 26.6511 47.4216 -37.3864 GPRESSAVG: 737000 -30.0179 51.0499 27.0796 61.5039 -32.2989 35.5892 27.6537 54.2884 -31.1662 TIMING: 737000 CPU: 6653.67, 0.0287407/step Wall: 6653.67, 0.0287407/step, 0.119753 hours remaining, 81816 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: 737000 2830.4954 12524.1325 6536.4880 255.1105 -120834.1867 1213.2306 0.0000 0.0000 31928.7251 -65546.0046 310.9171 -65319.3644 -65328.0377 310.8487 -76.8767 -56.3179 458530.2022 -35.3369 -31.1610 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 737000 WRITING COORDINATES TO DCD FILE AT STEP 737000 WRITING COORDINATES TO RESTART FILE AT STEP 737000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 737000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 737050 -99.1187 120.087 -424.37 120.087 269.728 111.72 -424.37 111.72 86.7999 GPRESSURE: 737050 0.894653 32.7433 -424.802 9.59774 83.9455 124.681 -284.479 -66.9543 236.664 PRESSAVG: 737050 94.9902 -64.1402 28.0736 -64.1402 25.2604 68.807 28.0736 68.807 41.1645 GPRESSAVG: 737050 104.879 -63.1482 23.3001 -73.0285 16.6661 81.3712 32.431 54.9036 39.5772 ENERGY: 737050 2887.0551 12596.0829 6575.1641 259.1777 -120789.7426 1271.1892 0.0000 0.0000 31716.9610 -65484.1126 308.8550 -65262.5489 -65256.1310 310.1950 85.8031 107.1679 457815.2153 53.8050 53.7073 PRESSURE: 737100 -283.046 -67.5309 160.089 -67.5309 -771.306 169.175 160.089 169.175 -250.644 GPRESSURE: 737100 -366.713 -14.8636 217.932 -89.3357 -626.536 128.739 9.07481 265.369 -253.277 PRESSAVG: 737100 45.1221 63.1508 -2.6318 63.1508 -24.7561 -19.7429 -2.6318 -19.7429 51.9447 GPRESSAVG: 737100 45.5236 63.3928 -0.944754 64.9833 -22.1683 -37.8396 4.54724 -11.6305 50.5929 ENERGY: 737100 2951.8335 12625.6994 6494.3031 261.3297 -120846.2305 1150.0540 0.0000 0.0000 31940.0513 -65422.9595 311.0274 -65197.7352 -65205.0177 309.8685 -434.9986 -415.5085 458638.1487 24.1035 24.6494 PRESSURE: 737150 75.0288 -137.555 104.952 -137.555 410.077 153.012 104.952 153.012 221.659 GPRESSURE: 737150 160.768 -53.933 205.832 103.191 478.127 249.241 96.0587 170.882 139.563 PRESSAVG: 737150 43.8213 39.1259 -74.2433 39.1259 47.3935 62.0988 -74.2433 62.0988 -14.8989 GPRESSAVG: 737150 37.1819 45.6507 -67.3412 41.5959 49.9616 79.2115 -97.771 55.0881 -14.806 ENERGY: 737150 2875.5225 12552.2401 6574.9254 279.1427 -120978.3180 1409.8506 0.0000 0.0000 31875.5611 -65411.0757 310.3994 -65185.6060 -65193.3285 310.5378 235.5883 259.4859 458220.2165 25.4386 24.1125 PRESSURE: 737200 100.873 -131.907 -26.3059 -131.907 158.527 329.353 -26.3059 329.353 22.4527 GPRESSURE: 737200 136.302 -279.694 66.957 -172.726 171.783 217.861 -64.7432 302.584 58.6096 PRESSAVG: 737200 46.7764 -56.4473 -12.9608 -56.4473 14.0431 21.6629 -12.9608 21.6629 81.0272 GPRESSAVG: 737200 43.0341 -63.5916 -13.8716 -57.4155 16.3506 25.0709 -4.71708 22.644 79.2569 ENERGY: 737200 2951.0972 12591.9096 6487.6517 262.0010 -121259.2501 1583.4299 0.0000 0.0000 31916.0789 -65467.0819 310.7940 -65243.9666 -65241.9249 311.0497 93.9510 122.2317 457527.9113 47.2822 46.2139 PRESSURE: 737250 165.344 212.536 0.210912 212.536 699.213 89.0287 0.210912 89.0287 -248.472 GPRESSURE: 737250 118.634 177.015 -58.731 54.2232 696.605 141.88 31.5813 2.51166 -119.873 PRESSAVG: 737250 4.93084 54.0293 -44.076 54.0293 -52.109 196.85 -44.076 196.85 -29.0721 GPRESSAVG: 737250 14.0246 63.7002 -54.2918 50.427 -65.4907 194.776 -48.6982 183.415 -26.0021 ENERGY: 737250 2884.4708 12558.2459 6544.4556 267.9034 -120971.5823 1471.6067 0.0000 0.0000 31825.1667 -65419.7333 309.9087 -65195.0670 -65200.7297 310.7414 205.3618 231.7886 458168.5344 -25.4168 -25.8227 PRESSURE: 737300 360.178 287.722 -114.35 287.722 -164.755 -63.2856 -114.35 -63.2856 5.64521 GPRESSURE: 737300 342.462 471.792 6.01745 219.254 -143.848 -14.2895 -281.349 -18.705 63.5835 PRESSAVG: 737300 47.8352 65.9157 -30.0942 65.9157 2.32203 94.4384 -30.0942 94.4384 24.0289 GPRESSAVG: 737300 39.882 75.0686 -25.9021 67.5733 9.05007 90.6899 -29.9649 105.519 23.1165 ENERGY: 737300 2849.0997 12570.1743 6554.1923 282.0179 -121119.1259 1357.2872 0.0000 0.0000 32091.3424 -65415.0120 312.5007 -65191.7762 -65192.9322 310.2839 67.0226 87.3991 458657.4086 24.7287 24.0162 PRESSURE: 737350 -16.1605 160.374 -541.818 160.374 154.772 104.439 -541.818 104.439 407.252 GPRESSURE: 737350 -63.7697 258.655 -526.577 14.6494 148.61 58.2903 -346.29 -4.27502 492.949 PRESSAVG: 737350 31.4482 -3.20801 -52.8883 -3.20801 48.6454 -63.2123 -52.8883 -63.2123 2.94425 GPRESSAVG: 737350 32.3383 -4.45049 -61.7328 -3.85491 49.011 -64.1373 -36.525 -67.9851 3.22501 ENERGY: 737350 2889.1487 12589.0684 6575.2657 274.0501 -121107.7585 1415.8333 0.0000 0.0000 31946.3709 -65418.0213 311.0890 -65194.3172 -65194.8615 311.4827 181.9542 192.5963 458488.1594 27.6793 28.1914 PRESSURE: 737400 155.856 139.438 -190.878 139.438 385.44 -133.828 -190.878 -133.828 769.34 GPRESSURE: 737400 138.952 313.804 -311.529 45.8215 397.248 -165.837 -33.2421 46.4316 813.25 PRESSAVG: 737400 5.21423 -96.2934 -35.9627 -96.2934 -24.9306 50.5634 -35.9627 50.5634 24.9397 GPRESSAVG: 737400 -2.74366 -93.8399 -39.1545 -96.3869 -12.1602 46.0013 -45.1648 50.1099 18.0343 ENERGY: 737400 2955.2260 12531.9573 6538.7436 256.0829 -121051.2223 1414.4738 0.0000 0.0000 31977.9187 -65376.8200 311.3962 -65151.2754 -65158.5619 310.7322 436.8786 449.8168 457573.8822 1.7411 1.0435 PRESSURE: 737450 -208.736 34.9688 153.057 34.9688 -276.307 -177.543 153.057 -177.543 -440.034 GPRESSURE: 737450 -240.878 113.665 104.226 67.4983 -158.952 -131.775 233.918 -133.138 -505.786 PRESSAVG: 737450 -27.4123 52.2515 50.987 52.2515 -31.9748 1.49669 50.987 1.49669 -73.4647 GPRESSAVG: 737450 -19.6897 56.3264 60.5042 54.7831 -40.5862 6.80436 45.7603 -11.3648 -70.6527 ENERGY: 737450 2964.5337 12500.8077 6548.7055 266.6325 -120896.4919 1274.7854 0.0000 0.0000 32072.1891 -65268.8379 312.3142 -65042.4168 -65052.5226 311.6803 -308.3588 -301.8720 459092.5259 -44.2840 -43.6429 PRESSURE: 737500 257.626 -201.293 225.677 -201.293 -331.268 -30.4279 225.677 -30.4279 -290.339 GPRESSURE: 737500 246.787 -223.274 146.975 -223.87 -316.494 81.6864 330.282 -65.0991 -205.684 PRESSAVG: 737500 69.3866 -8.67754 15.9756 -8.67754 -64.7629 -2.23749 15.9756 -2.23749 62.4674 GPRESSAVG: 737500 69.3638 -9.48663 19.0653 0.120678 -56.2735 -1.96544 26.952 2.91026 61.2128 TIMING: 737500 CPU: 6668.21, 0.0290779/step Wall: 6668.21, 0.0290779/step, 0.117119 hours remaining, 81737 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: 737500 2875.3588 12583.7039 6571.0271 248.9552 -120778.2778 1227.8138 0.0000 0.0000 31976.5507 -65294.8682 311.3829 -65072.1634 -65069.2605 312.1370 -121.3268 -91.7973 459231.5720 22.3637 24.7677 PRESSURE: 737550 -309.127 113.01 -11.2399 113.01 -13.0717 -57.8256 -11.2399 -57.8256 -22.1615 GPRESSURE: 737550 -192.255 140.764 79.1168 -11.7347 66.4719 -16.4792 -28.9756 -203.021 -72.4779 PRESSAVG: 737550 -32.3266 -72.3822 48.813 -72.3822 -57.1576 -62.3998 48.813 -62.3998 -14.1452 GPRESSAVG: 737550 -42.8025 -69.7596 50.2362 -81.8107 -57.7778 -67.9701 51.8625 -65.5851 -7.10203 ENERGY: 737550 2902.6076 12517.1998 6503.1131 247.0076 -120885.9089 1393.7098 0.0000 0.0000 32012.6194 -65309.6515 311.7341 -65089.7624 -65075.5974 311.1861 -114.7867 -66.0870 459045.9692 -34.5431 -35.8941 PRESSURE: 737600 -217.671 -135.529 178.699 -135.529 -291.754 117.748 178.699 117.748 -487.615 GPRESSURE: 737600 -226.291 -113.288 -14.8222 -191.649 -270.365 -47.166 68.2772 140.527 -387.894 PRESSAVG: 737600 2.01988 66.49 -86.27 66.49 97.4088 -4.14113 -86.27 -4.14113 -40.3509 GPRESSAVG: 737600 11.996 54.8062 -77.3724 67.7379 90.6913 -5.33607 -93.1836 -0.915911 -48.4245 ENERGY: 737600 3009.3121 12505.7234 6483.2821 252.9798 -120932.2136 1460.9938 0.0000 0.0000 31919.5191 -65300.4033 310.8275 -65075.9018 -65083.1995 310.9091 -332.3469 -294.8500 458931.0693 19.6926 18.0876 PRESSURE: 737650 238.383 -88.9665 85.8881 -88.9665 141.801 -427.398 85.8881 -427.398 817.437 GPRESSURE: 737650 205.782 -79.7365 125.028 36.709 251.039 -375.969 113.401 -392.593 784.913 PRESSAVG: 737650 17.0675 52.3417 21.4028 52.3417 -42.102 -53.7022 21.4028 -53.7022 1.20805 GPRESSAVG: 737650 18.5901 61.2975 11.5708 63.183 -46.6391 -56.3811 27.619 -51.8835 6.40171 ENERGY: 737650 2831.9001 12485.7616 6473.3956 269.8034 -120749.5743 1555.5078 0.0000 0.0000 31828.3894 -65304.8164 309.9401 -65081.4854 -65085.9068 310.2607 399.2070 413.9112 458995.0161 -7.9422 -7.2158 PRESSURE: 737700 1.56261 -118.541 73.4788 -118.541 218.035 330.247 73.4788 330.247 75.2738 GPRESSURE: 737700 -20.945 -54.4299 32.3192 -289.818 306.144 296.146 188.742 302.879 66.9812 PRESSAVG: 737700 -63.4547 -105.069 82.2986 -105.069 65.8892 8.07173 82.2986 8.07173 51.0716 GPRESSAVG: 737700 -65.1851 -105.27 79.6011 -114.54 71.2433 13.4142 87.6299 6.55347 43.9545 ENERGY: 737700 2951.9685 12630.1020 6527.4906 260.1238 -120941.3897 1458.2458 0.0000 0.0000 31836.2593 -65277.1996 310.0167 -65054.2082 -65057.6261 311.1789 98.2906 117.3935 458534.8937 17.8354 16.6709 PRESSURE: 737750 -526.704 -81.8343 157.058 -81.8343 -122.593 60.0868 157.058 60.0868 -676.651 GPRESSURE: 737750 -516.636 -84.7117 105.986 -144.871 -193.593 139.255 111.808 -91.2815 -581.199 PRESSAVG: 737750 53.6781 -32.1956 38.0386 -32.1956 -22.225 4.9238 38.0386 4.9238 -67.2407 GPRESSAVG: 737750 45.797 -36.5272 38.9518 -26.8402 -27.1484 9.05492 29.8733 -8.73078 -55.1389 ENERGY: 737750 2942.9660 12450.4549 6627.4974 275.6321 -120866.2712 1265.1235 0.0000 0.0000 31966.7537 -65337.8436 311.2875 -65117.6005 -65108.7807 311.6621 -441.9827 -430.4760 459495.1431 -11.9292 -12.1635 PRESSURE: 737800 104.618 390.879 104.607 390.879 -81.0496 -218.989 104.607 -218.989 -280.366 GPRESSURE: 737800 173.523 349.368 17.4859 379.773 13.3356 -284.935 144.99 -251.027 -318.865 PRESSAVG: 737800 -14.8369 -103.276 132.01 -103.276 -54.6261 -21.7143 132.01 -21.7143 65.7229 GPRESSAVG: 737800 -9.42068 -100.373 133.636 -96.5897 -54.7472 -32.8688 122.348 -14.8476 58.0293 ENERGY: 737800 2928.6836 12443.0687 6569.1634 266.7553 -121026.1025 1593.1304 0.0000 0.0000 31805.6083 -65419.6928 309.7183 -65195.9271 -65200.2036 310.2784 -85.5991 -44.0022 458692.2329 -1.2467 -2.0462 PRESSURE: 737850 -261.905 -11.434 68.6465 -11.434 -105.152 97.6619 68.6465 97.6619 182.75 GPRESSURE: 737850 -210.857 -126.996 163.994 -30.3828 -54.0655 89.8238 72.7511 147.423 179.911 PRESSAVG: 737850 -35.4605 -52.779 -4.76203 -52.779 -85.2111 -80.9404 -4.76203 -80.9404 16.023 GPRESSAVG: 737850 -46.918 -50.5921 -9.04515 -56.8832 -89.592 -82.094 -3.54164 -84.522 27.9085 ENERGY: 737850 2937.2080 12430.5843 6491.9710 260.4610 -120765.9659 1282.1895 0.0000 0.0000 31887.4938 -65476.0583 310.5156 -65258.8852 -65242.2988 310.5834 -61.4359 -28.3371 459074.7678 -34.8828 -36.2005 PRESSURE: 737900 7.22914 -81.7805 -123.834 -81.7805 -225.114 -119.569 -123.834 -119.569 -151.957 GPRESSURE: 737900 83.795 13.7159 -55.8867 -107.301 -216.039 -145.896 -310.886 -46.8623 -161.326 PRESSAVG: 737900 -51.6111 -83.4363 -164.967 -83.4363 -58.8894 35.454 -164.967 35.454 -31.0077 GPRESSAVG: 737900 -51.0828 -80.0878 -159.969 -93.1309 -53.1065 40.0906 -166.312 44.4594 -37.1405 ENERGY: 737900 2868.7234 12397.2412 6458.6740 278.1648 -120740.6001 1353.4296 0.0000 0.0000 31900.6617 -65483.7054 310.6439 -65262.8801 -65257.9491 310.1077 -123.2804 -97.8567 459730.2278 -47.1694 -47.1099 PRESSURE: 737950 194.094 -57.3267 116.388 -57.3267 -191.963 257.825 116.388 257.825 -40.7551 GPRESSURE: 737950 204.043 -73.6866 72.8628 -118.323 -147.81 186.429 216.565 248.502 3.75354 PRESSAVG: 737950 94.1769 -47.6489 24.5642 -47.6489 -0.203805 66.4264 24.5642 66.4264 -24.0486 GPRESSAVG: 737950 95.3781 -58.1646 16.1622 -43.3088 1.48383 60.7391 20.1992 68.4991 -29.29 ENERGY: 737950 2852.8018 12517.1225 6449.7763 285.6258 -120660.1690 1173.9932 0.0000 0.0000 31753.0315 -65627.8179 309.2063 -65403.9189 -65410.6674 309.9129 -12.8748 19.9957 459271.6767 23.3082 22.5240 WRITING COORDINATES TO DCD FILE AT STEP 738000 WRITING COORDINATES TO RESTART FILE AT STEP 738000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 738000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 738000 357.382 -251.459 40.8549 -251.459 163.989 -323.552 40.8549 -323.552 190.276 GPRESSURE: 738000 395.17 -309.978 179.61 -102.991 148.852 -204.911 -68.017 -209.195 236.294 PRESSAVG: 738000 31.1287 -44.1068 159.227 -44.1068 8.72028 83.2283 159.227 83.2283 63.3315 GPRESSAVG: 738000 32.2404 -39.025 168.036 -47.1417 10.792 92.3068 157.013 88.2192 63.1937 TIMING: 738000 CPU: 6682.58, 0.0287515/step Wall: 6682.58, 0.0287514/step, 0.111811 hours remaining, 81767 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: 738000 2833.3668 12426.0803 6469.7967 265.6837 -120769.0655 1398.8299 0.0000 0.0000 31930.2484 -65445.0597 310.9320 -65226.6202 -65218.2003 308.9219 237.2158 260.1054 458745.7785 34.3935 35.4087 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 738000 PRESSURE: 738050 -84.2549 -131.587 -165.151 -131.587 -216.093 -237.828 -165.151 -237.828 -239.316 GPRESSURE: 738050 -89.9565 -166.956 -73.772 44.5998 -217.112 -285.459 -54.996 -222.394 -172.199 PRESSAVG: 738050 -40.0286 -78.0167 -60.2236 -78.0167 -102.452 6.45163 -60.2236 6.45163 -6.38136 GPRESSAVG: 738050 -36.1854 -82.6169 -57.7658 -83.9458 -106.394 6.96261 -52.4103 8.32788 -9.85125 ENERGY: 738050 2862.5316 12466.0355 6555.4415 254.9200 -120807.2178 1294.5595 0.0000 0.0000 31783.5214 -65590.2083 309.5032 -65372.6476 -65361.5297 309.3766 -179.8882 -159.7558 458831.6477 -49.6206 -50.8101 PRESSURE: 738100 202.899 212.637 -60.0257 212.637 -23.387 1.59359 -60.0257 1.59359 243.085 GPRESSURE: 738100 370.21 320.925 -91.5215 104.563 -139.478 -137.947 -160.392 63.3746 289.154 PRESSAVG: 738100 20.2425 96.1269 -42.2141 96.1269 35.521 -38.1006 -42.2141 -38.1006 22.0542 GPRESSAVG: 738100 20.1989 93.7769 -53.6456 101.474 29.8573 -46.1456 -38.7681 -53.4449 22.7789 ENERGY: 738100 2802.2803 12536.0742 6522.7210 263.0735 -121022.2784 1367.4356 0.0000 0.0000 31978.5385 -65552.1553 311.4022 -65328.4769 -65341.8586 310.7929 140.8657 173.2953 458704.2775 25.9392 24.2784 PRESSURE: 738150 319.248 -172.419 67.3284 -172.419 -329.362 214.73 67.3284 214.73 -605.363 GPRESSURE: 738150 117.019 -158.26 99.9722 -101.246 -270.891 278.704 53.6671 70.1669 -414.685 PRESSAVG: 738150 -59.1889 -162.315 -66.0564 -162.315 -40.912 0.795909 -66.0564 0.795909 15.9474 GPRESSAVG: 738150 -62.9159 -158.608 -65.2298 -160.452 -38.4959 -1.74322 -64.7929 5.98203 14.6201 ENERGY: 738150 2851.0409 12532.9400 6565.4465 279.3656 -120840.0912 1352.0809 0.0000 0.0000 31740.0202 -65519.1971 309.0796 -65297.2803 -65299.8429 310.0552 -205.1591 -189.5191 459303.9636 -28.0512 -28.9306 PRESSURE: 738200 -199.911 70.3229 120.175 70.3229 85.9411 52.2667 120.175 52.2667 286.213 GPRESSURE: 738200 -249.951 68.705 6.80131 102.178 137.243 16.2087 54.7081 14.2916 315.941 PRESSAVG: 738200 -7.59767 119.685 7.39541 119.685 14.5284 151.714 7.39541 151.714 -58.8444 GPRESSAVG: 738200 -5.29508 110.634 4.33363 121.264 8.95263 156.272 11.4297 165.133 -57.7413 ENERGY: 738200 2811.8613 12532.0020 6557.9333 241.2476 -120717.0388 1269.9635 0.0000 0.0000 31829.3953 -65474.6358 309.9499 -65252.2345 -65253.2641 309.1059 57.4144 67.7445 459061.0743 -17.3046 -18.0279 PRESSURE: 738250 -231.962 -48.781 104.936 -48.781 -35.8013 -149.99 104.936 -149.99 -251.802 GPRESSURE: 738250 -190.335 -76.725 -18.7144 -105.193 3.20675 -309.68 113.922 -15.4775 -204.333 PRESSAVG: 738250 15.1311 -24.6692 34.8706 -24.6692 32.455 60.0002 34.8706 60.0002 -17.4075 GPRESSAVG: 738250 9.35115 -28.4841 36.9522 -34.0504 36.1355 54.4139 26.5895 47.8018 -15.0226 ENERGY: 738250 2883.4198 12586.4694 6533.6821 245.6352 -120982.4986 1556.5967 0.0000 0.0000 31722.0941 -65454.6013 308.9050 -65227.0640 -65244.1841 309.9321 -173.1886 -130.4871 458405.5165 10.0595 10.1547 PRESSURE: 738300 -192.723 175.489 36.5327 175.489 228.948 98.9424 36.5327 98.9424 509.606 GPRESSURE: 738300 -13.9724 13.7904 40.8328 266.99 290.301 55.2704 178.345 235.374 321.089 PRESSAVG: 738300 -60.0872 84.6987 -30.1588 84.6987 -85.8057 26.1963 -30.1588 26.1963 -6.91334 GPRESSAVG: 738300 -55.2727 83.5311 -27.7254 90.9887 -85.5154 40.4859 -15.6674 32.674 -12.1277 ENERGY: 738300 2886.3689 12440.5163 6604.4724 275.7070 -120947.1660 1448.0713 0.0000 0.0000 31886.4514 -65405.5787 310.5055 -65181.2678 -65183.7576 310.0817 181.9436 199.1391 458713.1963 -50.9354 -50.9719 PRESSURE: 738350 -137.716 221.907 243.104 221.907 -52.1263 -18.2281 243.104 -18.2281 -184.73 GPRESSURE: 738350 -221.942 309.242 194.547 173.688 66.4334 -78.9883 383.328 -38.0115 -144.109 PRESSAVG: 738350 19.4089 122.979 -15.5849 122.979 -23.5988 -39.4055 -15.5849 -39.4055 8.61607 GPRESSAVG: 738350 17.9298 123.699 -16.6222 107.921 -23.0868 -42.0372 -20.3608 -41.8726 11.9481 ENERGY: 738350 2980.1698 12462.4616 6550.7665 270.1139 -120973.3576 1391.2666 0.0000 0.0000 31693.0333 -65625.5458 308.6220 -65397.0916 -65413.2622 309.1883 -124.8573 -99.8725 458702.0507 1.4754 2.2637 LDB: TIME 6700.15 LOAD: AVG 2.57574 MAX 2.73396 PROXIES: TOTAL 426 MAXPE 7 MAXPATCH 8 None 0.658328 LDB: TIME 6700.15 LOAD: AVG 2.57574 MAX 2.6259 PROXIES: TOTAL 446 MAXPE 9 MAXPATCH 9 Refine 0.658328 PRESSURE: 738400 -371.495 93.8077 -169.09 93.8077 692.89 216.15 -169.09 216.15 10.2754 GPRESSURE: 738400 -240.743 38.5599 -188.312 5.61581 695.122 89.3418 -85.5617 274.204 -47.1597 PRESSAVG: 738400 32.594 -115.131 22.7001 -115.131 70.7598 37.8195 22.7001 37.8195 1.87085 GPRESSAVG: 738400 40.6252 -108.328 8.13031 -111.425 73.1115 38.9388 33.9503 40.7051 -5.3854 ENERGY: 738400 2812.5912 12503.1423 6514.2788 272.5539 -120976.4643 1522.0851 0.0000 0.0000 31677.8834 -65673.9298 308.4745 -65450.4020 -65451.3857 308.8757 110.5569 135.7397 458183.5524 35.0749 36.1171 PRESSURE: 738450 327.433 130.404 -61.0631 130.404 -688.783 -0.360048 -61.0631 -0.360048 -420.451 GPRESSURE: 738450 315.29 172.944 78.8012 157.992 -644.157 32.5994 -147.184 67.046 -387.181 PRESSAVG: 738450 -5.23831 63.7154 44.7464 63.7154 -125.27 57.0132 44.7464 57.0132 -52.271 GPRESSAVG: 738450 -9.97988 54.2924 64.9585 64.7533 -130.338 54.161 33.7208 61.481 -44.1596 ENERGY: 738450 2949.8855 12439.9669 6501.9356 257.2856 -120948.3903 1329.9681 0.0000 0.0000 31818.8261 -65650.5224 309.8470 -65428.2993 -65421.9278 309.5663 -260.6002 -238.6830 458519.3206 -60.9265 -61.4926 PRESSURE: 738500 56.5703 -2.29948 184.763 -2.29948 144.556 -58.9932 184.763 -58.9932 -106.083 GPRESSURE: 738500 45.7204 -43.8372 178.247 -61.585 126.788 -142.693 117.473 -20.2527 -45.3215 PRESSAVG: 738500 35.8315 -20.8035 -13.6753 -20.8035 -71.8342 49.2909 -13.6753 49.2909 3.97317 GPRESSAVG: 738500 36.5165 -17.3897 -23.986 -12.6427 -68.8037 41.258 -18.3487 44.1393 2.86943 TIMING: 738500 CPU: 6696.83, 0.0285058/step Wall: 6696.83, 0.0285059/step, 0.106897 hours remaining, 81734 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: 738500 2938.4305 12498.6887 6519.4392 252.1191 -121006.2858 1578.4525 0.0000 0.0000 31610.1777 -65608.9781 307.8152 -65384.1822 -65387.4632 309.1381 31.6812 42.3957 458932.6764 -10.6765 -9.8059 PRESSURE: 738550 -172.898 -220.633 -199.393 -220.633 -306.872 9.47188 -199.393 9.47188 441.241 GPRESSURE: 738550 -104.743 -312.771 -68.9926 -163.702 -255.001 58.2455 -212.526 65.2863 330.81 PRESSAVG: 738550 -127.755 47.3981 108.507 47.3981 -85.5911 -38.0746 108.507 -38.0746 49.4562 GPRESSAVG: 738550 -130.317 42.4626 104.275 33.8485 -85.6328 -44.4193 122.283 -29.399 46.0571 ENERGY: 738550 2886.8565 12622.9587 6583.8466 273.5823 -121023.6756 1259.6793 0.0000 0.0000 31775.9100 -65620.8423 309.4291 -65395.0109 -65404.4022 309.5161 -12.8433 -9.6448 458325.7187 -54.6300 -56.6309 PRESSURE: 738600 333.844 138.212 -12.6211 138.212 58.7386 -120.441 -12.6211 -120.441 211.835 GPRESSURE: 738600 299.285 220.724 -241.423 194.438 21.87 -57.0866 -54.5371 -22.5601 320.942 PRESSAVG: 738600 115.647 56.6706 -53.9713 56.6706 -104.17 12.0041 -53.9713 12.0041 -25.0156 GPRESSAVG: 738600 116.606 72.8009 -62.7043 52.6727 -101.988 22.4578 -54.1603 -3.69984 -20.3072 ENERGY: 738600 2867.5590 12467.9399 6485.4705 271.6167 -120994.3419 1310.4633 0.0000 0.0000 32075.5869 -65515.7057 312.3473 -65293.2840 -65290.8538 310.3460 201.4727 214.0326 457649.3305 -4.5126 -1.8964 PRESSURE: 738650 70.6258 -180.052 167.113 -180.052 -166.263 141.837 167.113 141.837 -330.544 GPRESSURE: 738650 -1.81478 -116.119 227.477 -71.4311 -215.889 255.158 6.16511 116.635 -158.005 PRESSAVG: 738650 -77.222 -40.5612 -167.7 -40.5612 113.629 118.493 -167.7 118.493 74.64 GPRESSAVG: 738650 -77.7327 -45.8552 -171.205 -28.1243 104.593 116.044 -171.092 121.852 83.0219 ENERGY: 738650 2960.0141 12458.1293 6590.9680 251.2792 -120953.9123 1298.2317 0.0000 0.0000 31778.5835 -65616.7065 309.4551 -65392.8219 -65395.5189 310.1695 -142.0605 -125.2363 458523.2720 37.0156 36.6273 PRESSURE: 738700 -92.7168 -150.026 -84.8121 -150.026 -426.622 266.581 -84.8121 266.581 169.928 GPRESSURE: 738700 -10.0434 -172.502 -65.8225 -138.291 -310.461 118.646 -27.5187 192.674 17.6517 PRESSAVG: 738700 37.987 -41.2844 -32.5215 -41.2844 -78.2474 119.838 -32.5215 119.838 -19.1156 GPRESSAVG: 738700 41.1277 -50.9419 -22.5552 -40.6006 -74.5544 125.8 -32.0934 113.72 -22.8714 ENERGY: 738700 2950.7220 12522.8888 6512.8807 262.7766 -121167.9640 1502.5421 0.0000 0.0000 31690.6484 -65725.5054 308.5988 -65505.9578 -65495.3926 309.6593 -116.4701 -100.9510 458725.0572 -19.7920 -18.7660 PRESSURE: 738750 34.0443 105.938 -198.7 105.938 182.559 31.3859 -198.7 31.3859 181.24 GPRESSURE: 738750 8.70436 188.041 -163.725 77.1504 272.668 83.7989 -105.933 99.2826 157.768 PRESSAVG: 738750 35.5598 173.34 41.6876 173.34 2.19392 94.8278 41.6876 94.8278 10.6627 GPRESSAVG: 738750 33.7977 176.136 44.2644 173.399 6.41186 79.1335 27.9503 100.848 6.41597 ENERGY: 738750 2851.5409 12515.9289 6461.5572 260.0161 -121031.3544 1427.7567 0.0000 0.0000 31800.3271 -65714.2274 309.6668 -65494.0551 -65487.4257 309.1488 132.6145 146.3801 457931.8888 16.1388 15.5419 PRESSURE: 738800 -66.2139 -237.369 34.5881 -237.369 -536.814 -95.6474 34.5881 -95.6474 -200.278 GPRESSURE: 738800 -46.5025 -226.016 96.149 -280.72 -475.831 -27.7619 -25.3036 -119.547 -191.186 PRESSAVG: 738800 -102.153 16.5832 3.41409 16.5832 -2.01642 46.9 3.41409 46.9 100.55 GPRESSAVG: 738800 -109.158 15.2004 0.616306 18.2598 2.03544 56.9509 7.85989 44.9136 103.749 ENERGY: 738800 2826.4201 12570.2515 6541.8486 260.1603 -120889.6769 1243.5714 0.0000 0.0000 31911.1191 -65536.3058 310.7457 -65317.5647 -65305.8348 310.2781 -267.7690 -237.8398 458543.2127 -1.2067 -1.1248 PRESSURE: 738850 -275.074 41.9469 79.9691 41.9469 -258.351 81.1027 79.9691 81.1027 214.339 GPRESSURE: 738850 -196.731 31.1993 94.6601 -86.7802 -242.41 -22.5168 -54.7489 73.0031 184.464 PRESSAVG: 738850 -28.0381 5.36332 -69.3105 5.36332 -58.3232 -50.5891 -69.3105 -50.5891 -95.8591 GPRESSAVG: 738850 -20.5366 0.835825 -71.027 4.3244 -66.4299 -39.0511 -68.6749 -47.7874 -100.217 ENERGY: 738850 2866.3424 12582.3724 6562.9806 261.8707 -121067.5873 1396.9367 0.0000 0.0000 31820.1692 -65576.9153 309.8600 -65356.4666 -65348.1364 309.4402 -106.3618 -84.8920 457525.5122 -60.7401 -62.3945 PRESSURE: 738900 250.794 -19.0213 -13.0901 -19.0213 101.993 -136.159 -13.0901 -136.159 -378.701 GPRESSURE: 738900 125.463 -40.6086 61.4226 -246.184 177.202 -230.291 4.37806 -76.3719 -240.712 PRESSAVG: 738900 34.0035 45.0282 -10.5841 45.0282 -14.7885 28.2668 -10.5841 28.2668 69.618 GPRESSAVG: 738900 28.1271 52.6703 2.75764 36.5907 -6.71848 12.7248 -9.79046 32.4287 74.1899 ENERGY: 738900 2944.8565 12540.0183 6534.0963 254.9375 -121001.6498 1284.7072 0.0000 0.0000 31875.6173 -65567.4166 310.4000 -65339.6170 -65356.0886 310.9144 -8.6378 20.6510 457935.6960 29.6110 31.8662 PRESSURE: 738950 -307.759 107.7 291.909 107.7 -84.1512 112.245 291.909 112.245 419.743 GPRESSURE: 738950 -188.821 115.551 125.758 80.9497 -193.026 85.2949 351.684 297.95 481.648 PRESSAVG: 738950 42.5112 -109.802 21.4426 -109.802 23.8726 -76.2423 21.4426 -76.2423 -17.2329 GPRESSAVG: 738950 44.1164 -105.551 1.04452 -116.596 17.3953 -72.4447 23.9207 -82.4195 -15.9102 ENERGY: 738950 2828.5439 12489.5003 6618.9645 260.9472 -121004.9882 1304.9948 0.0000 0.0000 31799.2703 -65702.7673 309.6565 -65480.5553 -65475.4285 309.8729 9.2777 33.2668 457280.2506 16.3837 15.2005 WRITING COORDINATES TO DCD FILE AT STEP 739000 WRITING COORDINATES TO RESTART FILE AT STEP 739000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 739000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 739000 217.576 78.5933 -411.529 78.5933 -204.552 116.539 -411.529 116.539 159.386 GPRESSURE: 739000 242.354 155.563 -423.843 -8.71098 -110.631 32.8882 -371.506 101.397 149.189 PRESSAVG: 739000 51.2093 59.5412 3.50551 59.5412 -36.0947 -15.4469 3.50551 -15.4469 -21.2798 GPRESSAVG: 739000 59.1787 55.7816 15.4695 74.5032 -37.3541 -21.8954 2.16962 -15.9913 -25.8919 TIMING: 739000 CPU: 6711.09, 0.0285057/step Wall: 6711.09, 0.0285057/step, 0.102937 hours remaining, 81756 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: 739000 2906.2681 12413.1247 6541.9358 255.1391 -120993.1516 1464.2800 0.0000 0.0000 31826.0798 -65586.3242 309.9176 -65368.1282 -65351.8213 309.6304 57.4700 93.6375 457964.5818 -2.0551 -1.3557 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 739000 PRESSURE: 739050 400.407 142.102 333.692 142.102 193.456 -15.7315 333.692 -15.7315 -242.447 GPRESSURE: 739050 332.906 203.978 271.173 53.0341 184.746 94.155 161.017 63.5971 -113.375 PRESSAVG: 739050 -32.1256 -89.1984 -73.55 -89.1984 71.3043 -11.1122 -73.55 -11.1122 3.17713 GPRESSAVG: 739050 -38.9718 -90.3787 -67.31 -104.657 78.6029 -2.55555 -84.6772 -18.9314 5.43651 ENERGY: 739050 2843.3525 12542.1957 6576.0664 255.8513 -121329.4414 1626.5651 0.0000 0.0000 31906.0637 -65579.3468 310.6965 -65351.1823 -65372.4974 310.6976 117.1388 134.7591 458353.7115 14.1186 15.0225 PRESSURE: 739100 -352.632 -400.377 -254.503 -400.377 -91.7202 183.395 -254.503 183.395 -323.268 GPRESSURE: 739100 -193.979 -350.24 -207.33 -252.383 -121.042 171.028 -283.003 166.517 -372.883 PRESSAVG: 739100 11.2055 -76.6304 -25.9286 -76.6304 -85.4623 73.9677 -25.9286 73.9677 -43.3277 GPRESSAVG: 739100 11.6681 -74.6723 -27.4512 -63.9336 -83.9258 81.1238 -26.7044 77.8566 -42.1823 ENERGY: 739100 2847.7228 12399.5486 6519.5732 249.7353 -121049.2746 1407.5798 0.0000 0.0000 32066.1267 -65558.9882 312.2551 -65340.4623 -65326.4510 310.4556 -255.8735 -229.3013 459009.9095 -39.1948 -38.1467 PRESSURE: 739150 246.766 200.783 247.754 200.783 -522.271 -25.8319 247.754 -25.8319 -267.802 GPRESSURE: 739150 318.983 98.8983 159.347 83.6289 -411.898 -27.7113 68.4925 -12.3757 -330.89 PRESSAVG: 739150 -41.833 19.4179 -88.1205 19.4179 22.1455 -19.839 -88.1205 -19.839 28.0484 GPRESSAVG: 739150 -32.046 7.74372 -90.4147 24.1733 21.2963 -25.5319 -80.8109 -35.2021 26.5076 ENERGY: 739150 2831.2641 12426.2938 6552.7290 286.1174 -121153.8888 1486.2718 0.0000 0.0000 31906.3397 -65664.8730 310.6992 -65444.2997 -65438.3329 310.9783 -181.1022 -141.2682 459544.1082 2.7869 5.2526 PRESSURE: 739200 -578.86 -42.3397 132.929 -42.3397 -211.575 -294.681 132.929 -294.681 76.5968 GPRESSURE: 739200 -596.198 19.0748 89.5891 31.4318 -196.141 -305.043 99.8177 -333.356 131.207 PRESSAVG: 739200 113.24 -43.9193 1.2057 -43.9193 -32.6797 -4.44115 1.2057 -4.44115 89.664 GPRESSAVG: 739200 104.559 -40.2246 -5.94331 -50.4755 -31.934 -7.96799 -9.12849 7.74643 95.8622 ENERGY: 739200 2899.7707 12523.3460 6522.7935 281.7514 -121067.1023 1382.8258 0.0000 0.0000 31802.9302 -65653.6846 309.6922 -65435.6628 -65422.6435 310.1737 -237.9460 -220.3773 459552.0740 56.7413 56.1625 PRESSURE: 739250 -565.366 104.905 -76.8006 104.905 73.5246 121.633 -76.8006 121.633 158.135 GPRESSURE: 739250 -502.903 104.751 -21.4601 38.9892 70.9521 299.095 -8.48089 113.5 86.1825 PRESSAVG: 739250 -79.2802 7.09235 28.0006 7.09235 122.849 35.8286 28.0006 35.8286 -27.8782 GPRESSAVG: 739250 -77.1163 22.505 28.3875 10.0966 117.287 29.9561 35.8363 35.6435 -29.955 ENERGY: 739250 2969.6478 12433.1643 6562.9886 270.2193 -120808.5925 1170.8469 0.0000 0.0000 31762.7752 -65638.9505 309.3012 -65420.8338 -65410.9245 308.7850 -111.2355 -115.2562 459422.5984 5.2302 3.4051 PRESSURE: 739300 195.31 249.537 206.21 249.537 -139.607 105.611 206.21 105.611 437.616 GPRESSURE: 739300 101.837 140.597 47.8121 224.995 16.3638 -77.6736 170.177 160.087 417.008 PRESSAVG: 739300 45.4805 -9.95104 -93.4849 -9.95104 -0.704782 54.1391 -93.4849 54.1391 25.5133 GPRESSAVG: 739300 44.4833 -18.0861 -95.0599 -4.60696 8.19718 61.3127 -98.0119 49.237 19.5066 ENERGY: 739300 2871.9939 12339.0037 6544.9630 242.2437 -120897.3168 1507.3967 0.0000 0.0000 31757.2206 -65634.4952 309.2471 -65410.7963 -65422.8391 309.4603 164.4397 178.4029 458675.3755 23.4297 24.0624 PRESSURE: 739350 -406.956 -107.101 224.798 -107.101 34.52 -246.781 224.798 -246.781 -569.049 GPRESSURE: 739350 -533.987 -138.752 154.202 -24.0567 38.5822 -278.978 50.3868 -208.771 -405.737 PRESSAVG: 739350 -71.0447 -16.5082 27.9951 -16.5082 -33.3202 36.3622 27.9951 36.3622 -34.6603 GPRESSAVG: 739350 -77.5793 -12.6766 36.0458 -9.69407 -32.5028 33.8423 28.8895 33.8801 -34.7477 ENERGY: 739350 2884.9621 12390.8280 6572.2887 253.0158 -120843.4372 1387.1812 0.0000 0.0000 31816.5772 -65538.5843 309.8251 -65315.5852 -65326.8615 308.8051 -313.8280 -300.3806 459938.1846 -46.3417 -48.2766 PRESSURE: 739400 -94.7869 -66.055 401.311 -66.055 -144.468 100.758 401.311 100.758 267.985 GPRESSURE: 739400 -68.9893 7.84851 506.813 -150.444 -171.645 123.93 289.915 117.17 349.014 PRESSAVG: 739400 15.9073 41.88 79.1975 41.88 -36.7222 -17.9765 79.1975 -17.9765 -157.819 GPRESSAVG: 739400 13.3008 29.2929 80.5663 41.7967 -37.3014 -20.4863 80.3329 -10.545 -158.73 ENERGY: 739400 2854.8013 12664.6892 6541.2173 249.1321 -120739.7883 1280.9361 0.0000 0.0000 31605.8307 -65543.1815 307.7728 -65316.3803 -65339.1256 309.6541 9.5767 36.1269 459143.3656 -59.5445 -60.9103 PRESSURE: 739450 139.558 -520.128 -254.649 -520.128 408.09 88.6725 -254.649 88.6725 211.991 GPRESSURE: 739450 107.456 -559.358 -169.431 -442.21 423.449 74.6426 -155.401 311.762 242.36 PRESSAVG: 739450 121.296 -27.6268 -48.4345 -27.6268 108.818 90.4279 -48.4345 90.4279 -17.7846 GPRESSAVG: 739450 117.519 -19.9772 -50.4231 -23.0132 98.9678 95.1217 -42.8391 85.906 -10.186 ENERGY: 739450 2903.9427 12543.0579 6590.0643 266.2443 -120892.6677 1441.3448 0.0000 0.0000 31614.8474 -65533.1664 307.8607 -65312.4932 -65313.0342 309.7461 253.2131 257.7554 458343.9900 70.7764 68.7669 PRESSURE: 739500 150.65 -148.584 201.389 -148.584 339.268 254.748 201.389 254.748 117.8 GPRESSURE: 739500 223.479 -230.938 85.607 -48.8613 306.012 150.315 55.7253 452.686 137.197 PRESSAVG: 739500 3.63731 -39.3787 -64.3407 -39.3787 70.3025 -63.6447 -64.3407 -63.6447 21.7211 GPRESSAVG: 739500 1.43098 -31.9981 -63.3501 -56.3382 71.6045 -60.2535 -62.2616 -69.8773 12.9693 TIMING: 739500 CPU: 6725.42, 0.0286597/step Wall: 6725.42, 0.0286597/step, 0.0995128 hours remaining, 81739 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: 739500 2864.0201 12397.2297 6538.0814 244.3722 -121033.7528 1567.0867 0.0000 0.0000 31778.9704 -65643.9923 309.4589 -65423.6652 -65419.7703 309.5713 202.5728 222.2292 459047.4538 31.8870 28.6683 PRESSURE: 739550 -176.753 112.087 -219.251 112.087 -251.239 235.987 -219.251 235.987 -113.431 GPRESSURE: 739550 -135.325 308.956 -367.8 25.538 -248.125 181.312 -253.741 387.054 -150.571 PRESSAVG: 739550 50.9854 173.064 27.4447 173.064 32.1341 39.8083 27.4447 39.8083 5.1461 GPRESSAVG: 739550 52.8539 170.622 15.4675 188.96 29.7971 43.6576 30.6763 52.9151 3.93996 ENERGY: 739550 2887.3787 12434.1449 6583.0640 239.4441 -121040.8272 1553.0851 0.0000 0.0000 31888.5117 -65455.1986 310.5256 -65236.7456 -65227.6627 310.1048 -180.4742 -178.0073 459360.6111 29.4218 28.8636 PRESSURE: 739600 536.784 13.8537 229.132 13.8537 -9.04279 346.17 229.132 346.17 -47.6294 GPRESSURE: 739600 482.384 -90.0823 247.297 33.6404 123.645 263.153 131.973 481.005 -111.421 PRESSAVG: 739600 -8.66905 133.172 134.702 133.172 58.0871 165.022 134.702 165.022 -65.9221 GPRESSAVG: 739600 -12.0985 143.827 130.291 119.107 69.2829 157.725 131.522 155.476 -66.2565 ENERGY: 739600 2845.3105 12510.1421 6569.5771 253.1979 -120755.0167 1356.9950 0.0000 0.0000 31729.9705 -65489.8236 308.9817 -65267.2758 -65269.1233 310.5371 160.0371 164.8692 459252.3899 -5.5013 -3.0240 PRESSURE: 739650 -95.2985 37.7745 38.9036 37.7745 -569.946 332.375 38.9036 332.375 -394.038 GPRESSURE: 739650 16.9834 83.3639 22.3511 72.9291 -613.316 293.071 55.3439 220.207 -382.535 PRESSAVG: 739650 17.6464 156.377 25.6558 156.377 -8.10969 12.3735 25.6558 12.3735 88.3698 GPRESSAVG: 739650 18.3062 144.733 27.9806 173.658 -8.39892 11.1928 26.5682 19.0824 88.2643 ENERGY: 739650 2829.0444 12497.3782 6574.6306 249.7571 -121004.9970 1272.9362 0.0000 0.0000 32077.6606 -65503.5900 312.3675 -65283.2810 -65277.8478 311.3504 -353.0943 -326.2891 458605.2190 32.6355 32.7238 PRESSURE: 739700 18.1475 -5.47134 -2.08658 -5.47134 108.324 317.013 -2.08658 317.013 -506.53 GPRESSURE: 739700 57.5115 2.21665 -20.037 49.7285 111.429 285.064 72.288 215.763 -447.981 PRESSAVG: 739700 50.7934 -3.17284 119.828 -3.17284 -10.595 65.1307 119.828 65.1307 -10.3765 GPRESSAVG: 739700 55.139 5.00902 114.167 2.27924 -14.7141 76.2493 115.264 53.3563 -2.83479 ENERGY: 739700 2933.2229 12498.5696 6617.9657 262.0885 -120773.3596 1313.3549 0.0000 0.0000 31769.5691 -65378.5888 309.3673 -65157.2061 -65152.7769 310.2283 -126.6861 -93.0137 459574.9983 9.9406 12.5300 PRESSURE: 739750 348.484 -38.8644 -181.833 -38.8644 -22.7815 -170.809 -181.833 -170.809 623.796 GPRESSURE: 739750 370.721 -147.95 -111.974 -151.252 58.4243 -52.1439 -86.3355 -231.515 601.636 PRESSAVG: 739750 23.1928 -72.8114 101.91 -72.8114 69.4551 76.7971 101.91 76.7971 24.2215 GPRESSAVG: 739750 18.007 -71.8053 101.55 -87.1016 72.6695 75.3615 102.501 83.3842 23.5229 ENERGY: 739750 2936.8990 12451.0350 6560.0439 270.2662 -120858.5752 1467.1993 0.0000 0.0000 31940.7380 -65232.3939 311.0341 -65011.3279 -65007.9826 310.6514 316.4993 343.5939 459282.8704 38.9565 38.0665 PRESSURE: 739800 -276.653 -312.474 -55.8847 -312.474 -80.8777 385.983 -55.8847 385.983 -22.3203 GPRESSURE: 739800 -214.577 -396.32 -290.127 -200.894 -70.2937 376.267 -187.172 212.559 -69.7317 PRESSAVG: 739800 -95.4603 -0.426755 -19.7616 -0.426755 -35.3435 130.62 -19.7616 130.62 -36.3098 GPRESSAVG: 739800 -89.3769 -8.28367 -30.8467 -3.01129 -31.595 142.573 -25.0956 129.643 -40.5909 ENERGY: 739800 2911.0561 12456.7687 6533.8790 264.9758 -121222.5164 1595.0991 0.0000 0.0000 32223.1986 -65237.5392 313.7847 -65016.5719 -65008.7326 311.4953 -126.6170 -118.2010 458713.9639 -55.7045 -53.8542 PRESSURE: 739850 -245.453 162.372 12.1977 162.372 380.204 207.669 12.1977 207.669 -405.854 GPRESSURE: 739850 -16.4437 257.147 35.7585 129.452 226.048 270.303 50.1995 54.3552 -395.031 PRESSAVG: 739850 -29.4917 65.2375 -58.1272 65.2375 -60.3839 50.7698 -58.1272 50.7698 -10.1676 GPRESSAVG: 739850 -30.4399 74.0686 -55.5851 58.1756 -61.4196 43.2582 -59.263 57.2597 -6.66235 ENERGY: 739850 2862.0319 12441.2274 6614.0558 275.2444 -120756.8674 1438.2382 0.0000 0.0000 31775.1271 -65350.9426 309.4214 -65132.2580 -65119.0895 310.5663 -90.3676 -61.8089 460322.8440 -33.3477 -32.8406 PRESSURE: 739900 -149.519 319.01 -74.9414 319.01 -274.581 -441.944 -74.9414 -441.944 250.462 GPRESSURE: 739900 -130.04 317.916 -47.1715 101.827 -238.436 -428.362 -150.494 -393.004 285.306 PRESSAVG: 739900 44.7743 31.764 18.2232 31.764 -6.06567 -3.68901 18.2232 -3.68901 32.2317 GPRESSAVG: 739900 45.2286 32.8529 13.9436 41.8095 -12.8515 5.81679 21.609 -14.8938 38.7648 ENERGY: 739900 2938.8581 12442.7941 6654.8798 252.8423 -120827.1561 1499.8845 0.0000 0.0000 31836.6803 -65201.2170 310.0208 -64977.2993 -64985.1287 309.9097 -57.8792 -27.7235 460488.2569 23.6468 23.7140 PRESSURE: 739950 225.702 -423.017 245.465 -423.017 -243.782 -188.93 245.465 -188.93 96.8131 GPRESSURE: 739950 223.277 -378.156 75.7628 -498.852 -207.576 -281.293 320.585 -118.124 123.929 PRESSAVG: 739950 -34.9404 14.1598 0.449924 14.1598 -76.1886 17.876 0.449924 17.876 -1.5349 GPRESSAVG: 739950 -36.9141 0.19234 1.70144 4.27311 -68.7669 12.1649 -4.34122 29.6387 -4.43772 ENERGY: 739950 2845.0422 12508.6460 6608.4392 257.5207 -120911.8048 1573.3645 0.0000 0.0000 31901.1667 -65217.6256 310.6488 -64993.7764 -64996.8800 311.1489 26.2446 46.5431 459574.1600 -37.5546 -36.7062 PRESSURE: 740000 266.822 -121.274 -172.38 -121.274 133.168 46.5871 -172.38 46.5871 -274.889 GPRESSURE: 740000 341.422 121.44 -150.594 -110.024 146.283 67.8137 -74.1353 20.6066 -225.8 PRESSAVG: 740000 -54.2382 13.6947 71.774 13.6947 -86.3707 48.2698 71.774 48.2698 -113.403 GPRESSAVG: 740000 -48.3119 24.3772 76.0592 22.0451 -93.5459 47.7593 79.0165 42.2809 -116.71 TIMING: 740000 CPU: 6739.64, 0.028446/step Wall: 6739.64, 0.028446/step, 0.0948198 hours remaining, 81812 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: 740000 2866.3865 12660.5317 6514.9376 261.3607 -120740.3911 1484.3256 0.0000 0.0000 31639.3980 -65313.4510 308.0997 -65089.8389 -65089.8290 310.6096 41.7000 87.3017 459050.0920 -84.6705 -86.1894 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 740000 WRITING COORDINATES TO DCD FILE AT STEP 740000 WRITING COORDINATES TO RESTART FILE AT STEP 740000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 740000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 740050 -98.0347 -70.0657 -342.595 -70.0657 -496.501 -40.8736 -342.595 -40.8736 -140.623 GPRESSURE: 740050 -145.334 -172.966 -311.444 -44.2944 -521.526 -182.36 -138.071 135.802 -71.8478 PRESSAVG: 740050 -67.667 44.6433 13.0502 44.6433 36.9507 -24.599 13.0502 -24.599 -27.4297 GPRESSAVG: 740050 -73.681 33.9359 12.702 43.5487 36.3484 -23.2645 7.37534 -18.8806 -22.8524 ENERGY: 740050 2842.3181 12595.3624 6573.4571 273.4074 -120761.9647 1227.8698 0.0000 0.0000 32031.6602 -65217.8898 311.9195 -64994.8278 -64993.8625 311.1379 -245.0531 -246.2361 458777.7973 -19.3820 -20.0617 PRESSURE: 740100 -51.0147 -16.6948 -151.227 -16.6948 245.418 137.126 -151.227 137.126 42.646 GPRESSURE: 740100 15.3376 48.032 -88.0778 28.2232 334.198 124.767 -196.669 -121.198 9.81258 PRESSAVG: 740100 47.5902 178.619 38.7503 178.619 -3.33801 60.942 38.7503 60.942 -33.1234 GPRESSAVG: 740100 47.7912 181.952 39.1981 176.201 -5.13217 66.5292 42.6083 57.9085 -31.2857 ENERGY: 740100 2868.1224 12393.6069 6595.1653 258.9490 -120712.3085 1318.1873 0.0000 0.0000 31969.9837 -65308.2939 311.3189 -65085.0596 -65084.8109 311.6958 79.0165 119.7827 458468.2124 3.7096 3.7911 PRESSURE: 740150 -124.527 -112.778 51.1287 -112.778 -24.9513 294.592 51.1287 294.592 154.16 GPRESSURE: 740150 -94.8505 -264.95 -69.3996 141.316 -38.6016 386.465 -78.1186 54.0877 262.355 PRESSAVG: 740150 3.68994 132.979 -75.783 132.979 1.67576 -67.2211 -75.783 -67.2211 98.9088 GPRESSAVG: 740150 8.41223 128.928 -90.4688 127.915 9.26745 -83.4715 -77.184 -60.171 99.3371 ENERGY: 740150 2930.9167 12457.1172 6608.5874 274.9241 -120714.4766 1372.5843 0.0000 0.0000 31630.7424 -65439.6046 308.0154 -65214.9098 -65220.9156 311.0434 1.5605 42.9676 458363.4665 34.7582 39.0056 PRESSURE: 740200 -130.333 247.068 152.411 247.068 -322.628 -368.644 152.411 -368.644 51.158 GPRESSURE: 740200 -94.5683 84.9806 116.72 321.698 -337.582 -353.557 275.421 -285.419 132.556 PRESSAVG: 740200 -24.5917 132.774 67.9815 132.774 -90.0074 -3.57462 67.9815 -3.57462 -78.765 GPRESSAVG: 740200 -16.4362 145.889 70.6284 128.324 -101.592 -1.34769 72.7017 -1.5459 -78.9959 ENERGY: 740200 2915.1375 12580.1488 6597.0659 286.0162 -120872.1179 1251.1961 0.0000 0.0000 31915.0302 -65327.5233 310.7838 -65099.9677 -65123.1609 310.9693 -133.9344 -99.8647 458716.8939 -64.4547 -65.6747 PRESSURE: 740250 80.664 51.1478 74.895 51.1478 -334.227 127.739 74.895 127.739 22.481 GPRESSURE: 740250 54.0147 -64.5851 19.4353 2.10953 -230.176 267.755 17.5357 102.008 17.7464 PRESSAVG: 740250 -12.9457 89.1528 -67.2425 89.1528 -23.4525 15.0862 -67.2425 15.0862 10.8327 GPRESSAVG: 740250 -19.0554 68.2506 -60.1487 104.96 -13.9866 18.1148 -72.3077 13.9439 11.0684 ENERGY: 740250 2859.7118 12397.9840 6561.8942 270.7031 -120743.8015 1145.6679 0.0000 0.0000 32113.5586 -65394.2818 312.7170 -65176.2940 -65161.8828 310.8839 -77.0273 -52.8051 459020.9806 -8.5219 -7.3245 PRESSURE: 740300 412.124 -204.441 -131.779 -204.441 173.607 118.705 -131.779 118.705 307.722 GPRESSURE: 740300 344.205 -132.772 -166.43 -96.7842 200.64 135.077 -5.76249 84.3876 416.617 PRESSAVG: 740300 -76.3328 72.6933 -20.8122 72.6933 -64.9973 -17.419 -20.8122 -17.419 2.3726 GPRESSAVG: 740300 -68.5537 85.9795 -26.5516 57.4675 -69.6523 -24.4421 -9.70148 -20.1451 1.4172 ENERGY: 740300 2960.0836 12547.9098 6577.3297 257.7909 -121139.6077 1708.1228 0.0000 0.0000 31788.0108 -65300.3600 309.5469 -65077.4518 -65081.8695 310.8602 297.8178 320.4871 458989.4237 -46.3192 -45.5963 PRESSURE: 740350 32.4788 -238.71 36.3768 -238.71 -515.212 130.458 36.3768 130.458 -144.023 GPRESSURE: 740350 -35.1544 -153.252 81.0326 -189.526 -388.594 142.36 123.186 195.988 -185.16 PRESSAVG: 740350 26.7927 6.30848 -9.21635 6.30848 50.5625 -14.6364 -9.21635 -14.6364 -23.5222 GPRESSAVG: 740350 16.8393 10.4773 -7.84912 15.4219 45.8109 -11.1897 -13.7889 -11.4616 -10.9038 ENERGY: 740350 2952.3482 12414.7279 6683.2793 274.1405 -120853.0834 1296.5254 0.0000 0.0000 31969.6058 -65262.4563 311.3152 -65038.3551 -65046.2273 311.3067 -208.9188 -202.9692 458794.1123 17.9444 17.2488 PRESSURE: 740400 -263.353 -108.837 75.9443 -108.837 -465.657 305.436 75.9443 305.436 49.9049 GPRESSURE: 740400 -188.744 -160.067 157.499 -144.34 -276.825 362.135 39.7767 139.661 -62.0742 PRESSAVG: 740400 7.01833 -17.4822 64.694 -17.4822 -44.3154 102.765 64.694 102.765 50.6201 GPRESSAVG: 740400 17.8506 -24.2639 73.6986 -20.1931 -39.7654 107.325 65.6284 101.539 41.5112 ENERGY: 740400 2881.4392 12410.2011 6602.0234 281.2204 -120648.6377 1184.6134 0.0000 0.0000 31935.4595 -65353.6808 310.9827 -65130.4018 -65138.3731 311.5297 -226.3685 -175.8810 459122.4329 4.4410 6.5321 PRESSURE: 740450 -105.495 52.3711 -68.8012 52.3711 496.551 -85.336 -68.8012 -85.336 -77.6679 GPRESSURE: 740450 -71.7735 220.635 -68.1248 -67.3804 481.338 14.7134 31.7608 -84.827 -54.9085 PRESSAVG: 740450 115.059 -49.5153 -41.8853 -49.5153 45.5003 2.40903 -41.8853 2.40903 16.4718 GPRESSAVG: 740450 113.011 -60.0976 -43.8589 -47.4408 54.0758 0.527615 -46.7135 -1.24074 15.3351 ENERGY: 740450 2824.1052 12470.8413 6581.3484 267.7386 -120875.7702 1491.5566 0.0000 0.0000 31847.7637 -65392.4163 310.1288 -65171.6945 -65169.5241 311.0818 104.4627 118.2188 458889.4616 59.0105 60.8074 PRESSURE: 740500 -263.766 137.418 -222.631 137.418 -209.262 -284.732 -222.631 -284.732 -130.146 GPRESSURE: 740500 -159.201 101.753 -196.534 280.245 -232.549 -262.763 -262.499 -320.453 -159.292 PRESSAVG: 740500 -49.5861 50.0315 91.4329 50.0315 10.4977 73.9265 91.4329 73.9265 -89.1165 GPRESSAVG: 740500 -39.9948 50.0157 87.5202 48.4753 -0.637297 82.7666 96.8248 82.1101 -85.028 TIMING: 740500 CPU: 6754.1, 0.0289237/step Wall: 6754.1, 0.0289237/step, 0.0923953 hours remaining, 81746 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: 740500 2821.1233 12507.8782 6558.5058 267.7094 -120713.0011 1228.9510 0.0000 0.0000 31992.1287 -65336.7048 311.5346 -65114.1133 -65116.6554 310.6057 -201.0580 -183.6808 458982.0318 -42.7350 -41.8867 PRESSURE: 740550 -95.0448 -136.803 -201.901 -136.803 -96.8133 -18.7323 -201.901 -18.7323 -223.669 GPRESSURE: 740550 -19.5003 -96.8269 -212.286 -197.016 -127.038 -46.8311 -119.914 -284.444 -218.52 PRESSAVG: 740550 -46.7931 25.7635 -163.057 25.7635 -15.1735 -42.6499 -163.057 -42.6499 34.0981 GPRESSAVG: 740550 -50.5683 30.5476 -163.838 23.1309 -9.91776 -53.6446 -161.782 -43.8952 35.9594 ENERGY: 740550 2914.3199 12527.7760 6533.8664 267.9368 -120673.2684 1264.7779 0.0000 0.0000 31887.6777 -65276.9136 310.5174 -65052.1072 -65062.7145 310.6697 -138.5091 -121.6861 458796.4742 -9.2895 -8.1755 PRESSURE: 740600 -269.349 -204.589 242.555 -204.589 -31.7909 -380.786 242.555 -380.786 -43.6439 GPRESSURE: 740600 -204.828 -102.769 275.246 -155.695 -55.1022 -341.511 95.0427 -257.002 -13.7139 PRESSAVG: 740600 -14.3303 72.5671 70.3298 72.5671 -65.5635 123.442 70.3298 123.442 41.2381 GPRESSAVG: 740600 -12.4638 67.0406 80.2637 78.6203 -67.8163 133.456 72.0881 119.409 43.8873 ENERGY: 740600 2856.7900 12454.9022 6548.7830 273.3927 -120604.7224 1216.5218 0.0000 0.0000 31972.7829 -65281.5498 311.3462 -65058.9333 -65062.2681 310.9647 -114.9280 -91.2146 460495.5170 -12.8852 -12.1309 PRESSURE: 740650 72.3833 -36.7578 -161.978 -36.7578 -238.123 -41.2473 -161.978 -41.2473 368.536 GPRESSURE: 740650 14.6364 -67.391 -255.632 -101.073 -173.432 -15.9957 -68.9275 -96.3489 449.32 PRESSAVG: 740650 -76.3518 80.7867 -15.0773 80.7867 -91.4287 -114.364 -15.0773 -114.364 -60.114 GPRESSAVG: 740650 -85.3721 88.1873 -23.6997 83.3136 -76.4015 -111.383 -17.2543 -109.915 -68.1418 ENERGY: 740650 2814.1970 12631.1917 6600.0763 267.8459 -120626.9276 1143.7186 0.0000 0.0000 31881.9038 -65287.9943 310.4612 -65070.2100 -65056.1091 309.8441 67.5986 96.8415 459588.5361 -75.9648 -76.6385 PRESSURE: 740700 -296.337 -88.6465 245.142 -88.6465 85.4271 71.7513 245.142 71.7513 299.784 GPRESSURE: 740700 -226.459 -33.6543 152.366 139.378 145.668 44.8736 194.45 101.725 253.566 PRESSAVG: 740700 14.5756 34.0356 -22.1673 34.0356 18.5732 113.558 -22.1673 113.558 38.2503 GPRESSAVG: 740700 18.0668 26.7981 -22.4857 29.4127 4.06453 98.2245 -18.4799 112.641 48.1036 ENERGY: 740700 2856.2558 12623.4365 6492.1233 255.2594 -120567.6292 1273.7768 0.0000 0.0000 31923.9250 -65142.8525 310.8704 -64917.6474 -64929.2450 310.9080 29.6246 57.5916 459205.4095 23.7997 23.4116 PRESSURE: 740750 48.9981 78.1299 188.115 78.1299 -260.899 113.551 188.115 113.551 -215.186 GPRESSURE: 740750 -105.471 102.051 211.759 259.309 -21.4071 178.263 106.463 202.551 -231.263 PRESSAVG: 740750 40.8092 102.804 40.1972 102.804 -90.8657 58.7798 40.1972 58.7798 113.556 GPRESSAVG: 740750 41.6981 99.2825 45.0506 110.311 -85.3061 66.3027 44.3398 59.1254 99.7537 ENERGY: 740750 2881.3121 12502.2897 6614.5540 267.4718 -120677.7630 1204.1128 0.0000 0.0000 32021.4739 -65186.5488 311.8203 -64963.2070 -64963.6099 311.0529 -142.3623 -119.3803 459187.6458 21.1664 18.7153 PRESSURE: 740800 -243.522 281.583 -188.813 281.583 57.376 -198.672 -188.813 -198.672 -77.2824 GPRESSURE: 740800 -82.8572 146.474 -183.936 223.434 -12.9249 -374.916 -228.252 -20.7197 -59.2813 PRESSAVG: 740800 6.85095 70.3335 -8.83366 70.3335 126.975 47.5035 -8.83366 47.5035 -80.8662 GPRESSAVG: 740800 -1.57958 79.5488 -9.42433 62.3886 123.666 42.2216 -11.492 46.2095 -77.1822 ENERGY: 740800 2922.7161 12562.1132 6541.4449 252.0585 -120663.8409 1218.7831 0.0000 0.0000 31976.1002 -65190.6251 311.3785 -64965.8476 -64971.2802 311.3635 -87.8095 -51.6878 459159.6243 17.6534 14.9681 PRESSURE: 740850 351.892 -10.1691 -66.4174 -10.1691 307.269 157.45 -66.4174 157.45 252.542 GPRESSURE: 740850 338.968 -61.1578 35.2067 -25.133 345.443 199.83 -175.753 97.241 325.186 PRESSAVG: 740850 -15.326 -86.1763 45.7324 -86.1763 11.791 -98.6892 45.7324 -98.6892 14.7844 GPRESSAVG: 740850 -10.2699 -100.285 41.0684 -86.3383 9.51187 -99.71 42.9135 -92.5726 13.3663 ENERGY: 740850 2822.8312 12671.7023 6578.8785 261.9124 -120717.3528 1209.0589 0.0000 0.0000 31915.1771 -65257.7924 310.7852 -65034.6703 -65034.7366 310.7159 303.9011 336.5323 458012.6862 3.7498 4.2028 PRESSURE: 740900 70.5797 -210.95 -168.852 -210.95 -152.497 -10.1016 -168.852 -10.1016 82.5564 GPRESSURE: 740900 5.87255 -102.046 -85.1566 -236.609 53.8954 63.8912 -84.0773 -102.131 51.9827 PRESSAVG: 740900 35.5031 87.669 81.272 87.669 -29.3476 -2.26689 81.272 -2.26689 -6.89272 GPRESSAVG: 740900 24.102 106.789 77.9283 100.356 -15.4671 -19.0249 91.0929 -4.35262 -10.6757 ENERGY: 740900 2825.0332 12336.8192 6567.4345 255.5451 -120498.2494 1146.7275 0.0000 0.0000 32117.4020 -65249.2879 312.7545 -65027.5199 -65022.6103 311.6016 0.2129 37.2502 458187.9056 -0.2457 -0.6803 PRESSURE: 740950 59.9774 242.15 378.252 242.15 139.23 -144.697 378.252 -144.697 225.808 GPRESSURE: 740950 172.039 136.129 255.081 223.513 83.9423 21.6847 293.495 -104.713 204.451 PRESSAVG: 740950 -14.8275 103.185 25.3487 103.185 -6.27726 -39.1387 25.3487 -39.1387 -41.9293 GPRESSAVG: 740950 -10.4933 97.2583 20.5318 100.61 -13.8375 -30.8116 27.9196 -47.8883 -41.1505 ENERGY: 740950 2869.3228 12554.6163 6613.1174 255.0863 -120818.2376 1363.1243 0.0000 0.0000 31913.7817 -65249.1889 310.7716 -65026.3956 -65029.5164 311.0846 141.6718 153.4775 457843.6885 -21.0114 -21.8271 WRITING COORDINATES TO DCD FILE AT STEP 741000 WRITING COORDINATES TO RESTART FILE AT STEP 741000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 741000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 741000 -78.2466 169.023 527.691 169.023 -151.235 -253.906 527.691 -253.906 106.792 GPRESSURE: 741000 13.731 19.3995 535.453 141.379 -145.295 -272.141 627.44 -284.926 93.1147 PRESSAVG: 741000 -65.0903 5.81838 174.964 5.81838 72.8904 16.9945 174.964 16.9945 -55.0197 GPRESSAVG: 741000 -56.9856 1.78963 177.643 0.796412 64.4232 20.6159 161.643 18.1804 -57.2679 TIMING: 741000 CPU: 6768.44, 0.0286764/step Wall: 6768.44, 0.0286764/step, 0.0876223 hours remaining, 81768 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: 741000 2915.2130 12569.3793 6545.9904 259.2602 -120615.7895 1323.8753 0.0000 0.0000 31770.9544 -65231.1168 309.3808 -65007.1995 -65012.4496 310.6242 -40.8966 -12.8165 458924.6496 -15.7399 -16.6101 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 741000 PRESSURE: 741050 -224.762 -170.228 275.199 -170.228 -186.778 19.8134 275.199 19.8134 259.444 GPRESSURE: 741050 -250.821 -232.005 215.636 -186.16 13.5407 -14.5087 76.0547 -30.0754 178.445 PRESSAVG: 741050 28.4813 -26.1671 49.9984 -26.1671 -101.623 -5.7223 49.9984 -5.7223 24.5906 GPRESSAVG: 741050 20.0623 -19.4342 53.2653 -20.6082 -85.4107 -7.69254 43.9543 -6.96647 24.6751 ENERGY: 741050 2918.5978 12571.3229 6583.8124 265.8870 -120798.0248 1393.9879 0.0000 0.0000 31897.2407 -65167.1760 310.6106 -64942.5986 -64954.2255 310.4809 -50.6986 -19.6115 459819.4545 -16.1837 -13.5578 PRESSURE: 741100 -270.099 -190.731 -323.578 -190.731 395.251 -218.444 -323.578 -218.444 183.081 GPRESSURE: 741100 -223.03 -290.449 -353.928 -140.183 278.448 -113.878 -171.566 -187.443 304.913 PRESSAVG: 741100 -25.7496 -57.4223 6.62756 -57.4223 70.2177 -66.7658 6.62756 -66.7658 -84.7046 GPRESSAVG: 741100 -18.0526 -62.6757 5.31493 -57.3207 61.5445 -60.6986 19.2823 -56.7477 -84.4299 ENERGY: 741100 2781.9512 12524.3430 6554.2172 268.9396 -121010.5353 1567.4626 0.0000 0.0000 32061.2502 -65252.3716 312.2077 -65030.3320 -65028.5650 310.9470 102.7441 120.1104 458933.8041 -13.4122 -13.6460 PRESSURE: 741150 847.174 -135.46 132.366 -135.46 243.349 136.911 132.366 136.911 315.755 GPRESSURE: 741150 828.338 -121.949 -22.9241 -76.2047 296.935 90.4508 115.621 94.8322 401.339 PRESSAVG: 741150 -8.34251 60.7225 41.7144 60.7225 63.0754 86.6117 41.7144 86.6117 -10.8082 GPRESSAVG: 741150 -12.0195 62.9843 36.595 56.0496 61.5992 81.3886 46.0017 86.4532 -4.85448 ENERGY: 741150 2771.2120 12492.1789 6587.4351 272.3757 -120808.3484 1359.8267 0.0000 0.0000 32103.9403 -65221.3797 312.6234 -64996.5685 -65001.9782 311.1711 468.7592 508.8705 458994.3612 14.6416 14.9084 PRESSURE: 741200 170.447 37.4507 155.869 37.4507 -106.356 110.649 155.869 110.649 -142.152 GPRESSURE: 741200 117.97 0.356605 77.1283 48.268 -9.53871 107.196 50.7719 -37.1435 -78.5924 PRESSAVG: 741200 1.43915 43.3314 90.011 43.3314 -4.82803 46.4997 90.011 46.4997 -4.56511 GPRESSAVG: 741200 1.52488 44.886 87.7106 52.2323 0.447656 48.6667 85.3353 42.387 -9.23832 ENERGY: 741200 2906.0477 12459.6729 6582.2601 253.6191 -120790.6272 1423.1911 0.0000 0.0000 32127.7698 -65038.0664 312.8554 -64823.0305 -64793.4888 311.3903 -26.0204 9.9463 459379.9456 -2.6513 -2.4219 PRESSURE: 741250 -20.9688 38.6095 -314.379 38.6095 -163.304 -277.318 -314.379 -277.318 -291.853 GPRESSURE: 741250 -30.1517 -13.1949 -251.967 -11.0134 -189.872 -98.1158 -290.95 -180.648 -178.785 PRESSAVG: 741250 -117.669 -12.2036 -87.6773 -12.2036 -86.454 -44.9045 -87.6773 -44.9045 -33.442 GPRESSAVG: 741250 -120.78 -21.2883 -95.9035 -13.4816 -86.3337 -34.8754 -82.6651 -48.4354 -28.0837 ENERGY: 741250 2864.2994 12608.7115 6592.6793 259.6832 -120442.9715 1195.5048 0.0000 0.0000 31951.2712 -64970.8220 311.1367 -64749.6544 -64739.9788 311.7584 -158.7086 -132.9362 460565.7952 -79.1882 -78.3992 PRESSURE: 741300 -68.2767 4.06005 207.444 4.06005 -197.552 -51.0194 207.444 -51.0194 197.171 GPRESSURE: 741300 -16.6894 6.1397 190.136 124.027 -81.7945 -97.1727 200.35 -104.659 117.243 PRESSAVG: 741300 -32.6559 -101.066 -16.219 -101.066 27.3904 -50.547 -16.219 -50.547 25.4748 GPRESSAVG: 741300 -25.3897 -93.965 0.317901 -108.887 29.2174 -49.0301 -10.116 -55.0231 12.2585 ENERGY: 741300 2899.0146 12728.6327 6538.2572 252.0635 -120747.8717 1440.1139 0.0000 0.0000 32011.8169 -64877.9729 311.7263 -64651.3187 -64662.9454 312.5555 -22.8858 6.2530 459505.2344 6.7365 5.3621 PRESSURE: 741350 -55.8908 53.1529 134.629 53.1529 -16.6527 -410.248 134.629 -410.248 -859.75 GPRESSURE: 741350 -174.315 241.692 205.062 87.8128 87.6132 -350.817 -37.1563 -421.097 -796.688 PRESSAVG: 741350 -37.7634 -45.0936 -66.6783 -45.0936 47.1116 1.11286 -66.6783 1.11286 18.07 GPRESSAVG: 741350 -42.5236 -41.184 -70.5935 -32.9243 54.927 -9.71082 -79.9987 17.6883 17.0567 ENERGY: 741350 2901.6605 12597.7904 6660.4414 274.2730 -120610.2277 1174.3874 0.0000 0.0000 32135.3251 -64866.3500 312.9290 -64641.8934 -64643.8334 311.8610 -310.7645 -294.4630 459944.7025 9.1394 9.8200 PRESSURE: 741400 -337.021 -10.5887 -147.59 -10.5887 118.701 249.945 -147.59 249.945 269.382 GPRESSURE: 741400 -294.056 -23.1343 -120.381 -102.763 35.9787 219.805 -87.3227 309.87 352.856 PRESSAVG: 741400 -37.3855 -29.7474 -47.3096 -29.7474 -12.1182 -7.13255 -47.3096 -7.13255 -8.56296 GPRESSAVG: 741400 -46.0098 -33.1023 -41.9252 -33.5576 -14.9003 1.09199 -32.1274 -7.2865 -0.0889342 ENERGY: 741400 2923.4076 12674.1773 6562.8418 272.0487 -120738.7672 1408.3178 0.0000 0.0000 31971.4163 -64926.5577 311.3329 -64700.1341 -64709.6374 312.8838 17.0207 31.5928 460649.4587 -19.3555 -20.3330 PRESSURE: 741450 30.4576 119.776 38.8442 119.776 105.761 185.894 38.8442 185.894 -41.4971 GPRESSURE: 741450 111.829 120.93 -122.476 171.195 20.7833 191.009 -13.8625 146.543 15.7613 PRESSAVG: 741450 -106.949 5.04415 66.3476 5.04415 -46.3813 113.271 66.3476 113.271 70.4561 GPRESSAVG: 741450 -103.467 14.7997 60.5761 9.75583 -48.4608 114.805 66.0173 106.961 60.724 ENERGY: 741450 2894.3804 12558.4231 6527.3728 262.7194 -120806.3340 1506.7516 0.0000 0.0000 31931.6516 -65125.0352 310.9456 -64901.1321 -64902.2826 310.8788 31.5739 49.4578 459863.0921 -27.6246 -30.4012 PRESSURE: 741500 190.568 37.2415 -285.844 37.2415 -49.8171 -111.001 -285.844 -111.001 25.4726 GPRESSURE: 741500 218.985 -66.4693 -174.163 249.38 -5.20276 -173.104 -261.225 -23.7831 27.6905 PRESSAVG: 741500 4.52339 11.6565 -4.74216 11.6565 74.0481 38.8339 -4.74216 38.8339 18.8907 GPRESSAVG: 741500 4.55958 11.802 7.61412 11.9622 78.0556 30.289 -14.0034 42.3704 18.6044 TIMING: 741500 CPU: 6782.63, 0.0283877/step Wall: 6782.63, 0.0283877/step, 0.0827976 hours remaining, 81744 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: 741500 2899.1154 12473.9575 6527.0331 264.1873 -120829.9667 1558.7575 0.0000 0.0000 32044.8223 -65062.0936 312.0477 -64837.6447 -64841.3554 312.2082 55.4080 80.4908 460163.6333 32.4874 33.7398 PRESSURE: 741550 196.251 298.547 19.3664 298.547 329.98 -130.624 19.3664 -130.624 234.255 GPRESSURE: 741550 304.145 322.891 12.8864 327.024 353.333 -102.534 111.856 -16.5862 176.635 PRESSAVG: 741550 -8.64631 57.3137 75.8051 57.3137 -104.377 -36.9957 75.8051 -36.9957 2.42146 GPRESSAVG: 741550 -5.35478 59.3675 79.3765 54.098 -109.021 -37.8013 77.0834 -37.537 -1.0014 ENERGY: 741550 2875.3271 12477.8139 6562.5007 263.1379 -120915.1302 1617.9631 0.0000 0.0000 31988.8562 -65129.5313 311.5027 -64909.8395 -64895.8565 310.7800 253.4953 278.0379 460084.5884 -36.8673 -38.4589 PRESSURE: 741600 -390.663 -153.596 169.489 -153.596 -374.063 131.619 169.489 131.619 -197.662 GPRESSURE: 741600 -458.735 -157.987 268.936 -280.403 -341.874 116.054 133.66 137.151 -101.743 PRESSAVG: 741600 42.1827 19.4137 83.7812 19.4137 59.8496 106.683 83.7812 106.683 -28.2051 GPRESSAVG: 741600 44.0587 9.99154 72.9569 18.5158 53.4002 113.605 86.7609 106.241 -27.4834 ENERGY: 741600 2890.7306 12485.3370 6603.5965 261.8195 -120713.0217 1334.2267 0.0000 0.0000 32036.8035 -65100.5079 311.9696 -64878.7511 -64873.6387 310.4239 -320.7958 -300.7840 460243.0476 24.6091 23.3252 PRESSURE: 741650 602.484 -167.032 -96.8879 -167.032 222.132 123.168 -96.8879 123.168 220.624 GPRESSURE: 741650 482.441 -58.9647 -113.443 -91.841 308.494 172.386 80.846 89.7892 325.006 PRESSAVG: 741650 -80.6859 -61.1909 145.433 -61.1909 -87.5821 129.902 145.433 129.902 -14.8935 GPRESSAVG: 741650 -85.09 -48.334 155.432 -62.195 -77.4254 116.086 143.588 123.685 -11.6536 ENERGY: 741650 2812.7990 12418.2288 6583.8949 275.0585 -121081.8965 1711.6180 0.0000 0.0000 31980.6036 -65299.6936 311.4223 -65077.2788 -65071.2901 311.8228 348.4133 371.9805 459311.3241 -61.0538 -58.0564 PRESSURE: 741700 45.6975 243.443 146.79 243.443 -36.4018 114.308 146.79 114.308 471.868 GPRESSURE: 741700 139.251 173.308 149.382 86.5418 -36.0098 233.303 125.674 10.163 475.467 PRESSAVG: 741700 -9.89838 -33.1858 59.1087 -33.1858 77.967 169.925 59.1087 169.925 59.7356 GPRESSAVG: 741700 -2.67579 -45.5741 61.5748 -35.5146 70.6098 180.239 67.6391 180.306 65.0735 ENERGY: 741700 2930.6524 12465.8780 6552.5755 257.2061 -120964.9147 1459.0638 0.0000 0.0000 31898.6237 -65400.9152 310.6240 -65177.6779 -65178.2212 310.8347 160.3878 192.9027 459003.5786 42.6014 44.3358 PRESSURE: 741750 -503.524 -215.958 72.4288 -215.958 -328.08 159.746 72.4288 159.746 -242.938 GPRESSURE: 741750 -357.726 -184.391 83.8158 -275.14 -385.432 22.3461 46.9701 140.745 -247.152 PRESSAVG: 741750 -50.4349 -28.8026 33.2767 -28.8026 -27.1481 -10.0067 33.2767 -10.0067 -11.8508 GPRESSAVG: 741750 -48.9475 -39.2238 29.1346 -12.6745 -29.2792 -16.7265 27.9819 -7.97905 -8.60886 ENERGY: 741750 2860.5763 12542.2092 6535.3742 281.7791 -120642.5143 1309.4243 0.0000 0.0000 31800.6672 -65312.4840 309.6701 -65092.5704 -65086.7910 310.2399 -358.1809 -330.1035 459853.5060 -29.8113 -28.9452 PRESSURE: 741800 40.2574 34.5996 271.121 34.5996 -161.623 -2.28637 271.121 -2.28637 -584.431 GPRESSURE: 741800 40.3542 -60.812 254.304 -3.65832 -100.816 133.882 250.648 51.2257 -565.485 PRESSAVG: 741800 -44.5699 -12.5801 107.111 -12.5801 63.023 -25.1993 107.111 -25.1993 50.0349 GPRESSAVG: 741800 -44.1018 -7.04959 106.347 -21.3737 65.5727 -30.6013 111.886 -24.7909 47.6444 ENERGY: 741800 2936.2345 12421.9712 6575.2849 258.6049 -120159.7539 1034.9882 0.0000 0.0000 31706.1965 -65226.4738 308.7502 -65000.9826 -65017.5449 310.5876 -235.2656 -208.6490 460978.2904 22.8293 23.0384 PRESSURE: 741850 -262.367 237.36 -52.4863 237.36 294.627 447.272 -52.4863 447.272 166.91 GPRESSURE: 741850 -217.48 75.3854 -137.555 87.5646 326.372 409.973 84.5247 351.704 184.004 PRESSAVG: 741850 35.4763 62.7217 2.4515 62.7217 -68.0272 81.5896 2.4515 81.5896 -2.95187 GPRESSAVG: 741850 35.016 61.3497 3.47933 59.5931 -71.084 90.3801 -2.13607 81.2342 -1.68472 ENERGY: 741850 2848.4474 12573.2718 6558.9924 282.2475 -120718.8826 1343.2312 0.0000 0.0000 31932.3641 -65180.3282 310.9526 -64959.7090 -64957.6083 310.1558 66.3897 97.6320 460180.1226 -11.8343 -12.5842 PRESSURE: 741900 265.703 -96.4364 -63.4885 -96.4364 -548.783 -90.0963 -63.4885 -90.0963 -188.351 GPRESSURE: 741900 271.615 -240.026 -77.9032 -58.8667 -392.888 -80.5629 15.0431 -7.724 -335.095 PRESSAVG: 741900 -19.9092 -9.95177 74.8038 -9.95177 -67.8205 -41.5851 74.8038 -41.5851 40.5984 GPRESSAVG: 741900 -15.1208 -7.40867 67.5544 2.49922 -67.1916 -52.8116 70.4707 -41.7811 38.2153 ENERGY: 741900 2892.1540 12472.0327 6512.3482 271.7879 -120621.9752 1376.7196 0.0000 0.0000 31885.5474 -65211.3853 310.4967 -64992.2305 -64981.4927 311.1690 -157.1434 -152.1226 459426.9051 -15.7104 -14.6990 PRESSURE: 741950 562.293 37.4304 53.8707 37.4304 214.747 49.0539 53.8707 49.0539 409.416 GPRESSURE: 741950 625.025 -112.946 123.499 9.4674 296.353 11.5014 284.155 144.591 432.275 PRESSAVG: 741950 6.13843 15.4575 64.8246 15.4575 -49.0913 -104.746 64.8246 -104.746 -57.7582 GPRESSAVG: 741950 -1.43804 11.2108 68.4753 6.20988 -41.5539 -103.956 80.9685 -96.4593 -59.4294 ENERGY: 741950 2803.1233 12589.9342 6534.7577 260.4240 -120988.4034 1532.3071 0.0000 0.0000 32019.5907 -65248.2664 311.8020 -65025.7764 -65025.8965 311.4142 395.4855 451.2180 458166.1216 -33.5703 -34.1404 WRITING COORDINATES TO DCD FILE AT STEP 742000 WRITING COORDINATES TO RESTART FILE AT STEP 742000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 742000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 742000 -369.774 -94.0541 70.7964 -94.0541 -141.341 -47.159 70.7964 -47.159 25.8689 GPRESSURE: 742000 -354.139 -58.6969 69.5326 -11.7985 -175.144 -73.1563 147.163 -80.487 153.336 PRESSAVG: 742000 15.7517 60.9689 65.4269 60.9689 40.7507 -49.869 65.4269 -49.869 70.6989 GPRESSAVG: 742000 29.4053 67.5335 68.5489 73.8159 31.5229 -53.5827 69.2629 -46.0132 64.5518 TIMING: 742000 CPU: 6797.09, 0.0289192/step Wall: 6797.09, 0.0289192/step, 0.080331 hours remaining, 81796 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: 742000 2877.7722 12483.4776 6561.3702 270.2570 -120950.8739 1539.8425 0.0000 0.0000 31830.1134 -65388.0410 309.9569 -65164.3972 -65166.7439 310.9189 -161.7487 -125.3158 458884.7906 42.4004 41.8267 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 742000 PRESSURE: 742050 414.969 173.392 257.026 173.392 344.759 -10.6517 257.026 -10.6517 362.649 GPRESSURE: 742050 402.191 247.517 280.536 70.5992 452.758 39.4679 194.73 -29.4149 345.837 PRESSAVG: 742050 -52.5556 76.8091 96.5764 76.8091 0.499771 -18.7201 96.5764 -18.7201 -131.982 GPRESSAVG: 742050 -52.6154 71.5291 80.5809 72.4109 -6.68102 -9.69641 82.5848 -25.8867 -121.914 ENERGY: 742050 2831.6858 12464.2258 6563.0000 255.3732 -121015.2975 1620.8935 0.0000 0.0000 31871.8187 -65408.3006 310.3630 -65181.8845 -65198.0627 310.1967 374.1255 400.2620 458413.4041 -61.3460 -60.4036 PRESSURE: 742100 -183.739 58.0286 -249.044 58.0286 -59.847 104.855 -249.044 104.855 274.987 GPRESSURE: 742100 -158.688 -62.7888 -173.48 184.563 131.13 70.1502 -36.1216 -45.6284 166.473 PRESSAVG: 742100 10.7469 55.8501 172.761 55.8501 7.51627 -9.70178 172.761 -9.70178 55.7507 GPRESSAVG: 742100 1.73929 63.5604 181.992 52.3018 23.3815 -23.2697 185.144 -4.04931 46.6391 ENERGY: 742100 2811.8082 12550.4420 6510.0036 283.2710 -120878.9162 1407.8596 0.0000 0.0000 31976.0351 -65339.4967 311.3778 -65114.4293 -65125.0147 310.8342 10.4670 46.3048 457903.7625 24.6713 23.9200 PRESSURE: 742150 -130.326 -371.912 -3.89295 -371.912 -423.02 204.601 -3.89295 204.601 40.5655 GPRESSURE: 742150 -136.827 -360.23 19.8826 -412.276 -392.688 127.227 -127.219 289.485 60.4977 PRESSAVG: 742150 25.8927 -86.728 24.4971 -86.728 23.2026 54.2998 24.4971 54.2998 -49.198 GPRESSAVG: 742150 30.7122 -95.2017 26.5051 -76.7505 17.2224 49.5578 22.1423 45.9079 -50.8784 ENERGY: 742150 2906.4060 12436.3427 6560.2477 266.9582 -120817.8622 1346.9486 0.0000 0.0000 31911.1037 -65389.8552 310.7456 -65168.8801 -65164.0465 310.7597 -170.9267 -156.3391 459070.6559 -0.0342 -0.9813 PRESSURE: 742200 438.623 228.717 -7.96516 228.717 96.5844 -4.42621 -7.96516 -4.42621 -34.2751 GPRESSURE: 742200 445.872 147.943 24.042 167.605 -6.63107 80.5786 -55.4697 -20.8206 126.414 PRESSAVG: 742200 85.0918 46.1146 87.2435 46.1146 40.2585 -34.664 87.2435 -34.664 7.40438 GPRESSAVG: 742200 79.357 50.5832 85.4921 35.8995 38.9683 -18.861 85.5658 -30.187 9.76305 ENERGY: 742200 2871.5248 12424.4909 6530.9076 249.0262 -120747.0563 1433.9682 0.0000 0.0000 31760.8235 -65476.3151 309.2821 -65257.4552 -65244.0321 310.0254 166.9775 188.5516 459450.5732 44.2515 42.6961 PRESSURE: 742250 -246.355 200.403 213.492 200.403 -239.281 76.041 213.492 76.041 -189.56 GPRESSURE: 742250 -196.402 128.863 252.075 140.642 -144.956 3.07101 196.594 147.669 -252.421 PRESSAVG: 742250 35.2683 56.9249 137.362 56.9249 -39.7995 -47.7907 137.362 -47.7907 -11.4882 GPRESSAVG: 742250 35.6593 48.7611 135.925 62.7741 -41.9846 -62.2202 141.317 -43.4489 -11.2723 ENERGY: 742250 2905.4437 12530.3135 6586.2072 261.2973 -121011.2894 1428.5005 0.0000 0.0000 31801.6236 -65497.9035 309.6795 -65277.8572 -65271.1431 309.7128 -225.0656 -197.9267 460581.0097 -5.3398 -5.8659 PRESSURE: 742300 301.782 97.6183 99.5736 97.6183 72.2268 70.1177 99.5736 70.1177 426 GPRESSURE: 742300 350.718 55.8099 -59.6818 139.146 30.2077 9.44982 72.1312 -112.399 462.478 PRESSAVG: 742300 29.367 -48.5538 84.8034 -48.5538 11.7185 28.0921 84.8034 28.0921 -37.8486 GPRESSAVG: 742300 33.5657 -40.4557 84.4498 -50.1822 15.641 41.1646 87.4831 17.6291 -44.178 ENERGY: 742300 2809.5423 12353.2849 6590.3218 276.4186 -120729.0489 1455.2792 0.0000 0.0000 31780.4335 -65463.7688 309.4731 -65242.2187 -65243.1461 310.0667 266.6695 281.1347 459554.3449 1.0790 1.6762 PRESSURE: 742350 129.892 -78.9906 -96.9655 -78.9906 196.301 -68.8167 -96.9655 -68.8167 -56.676 GPRESSURE: 742350 114.516 -193.244 -72.4562 -109.908 223.677 -113.612 -74.1273 -89.2679 -63.0324 PRESSAVG: 742350 18.7972 61.4677 -44.2853 61.4677 -44.7438 50.0178 -44.2853 50.0178 -56.4642 GPRESSAVG: 742350 14.1328 60.0311 -41.5333 63.362 -47.9849 41.3729 -44.5877 51.9855 -52.6133 ENERGY: 742350 2782.8340 12483.4132 6599.7994 270.7446 -120522.4307 1113.3583 0.0000 0.0000 31784.8399 -65487.4413 309.5160 -65265.9514 -65268.4940 309.0451 89.8389 91.7201 459890.3573 -27.4703 -28.8218 LDB: TIME 6814.8 LOAD: AVG 2.57237 MAX 2.74098 PROXIES: TOTAL 426 MAXPE 7 MAXPATCH 8 None 0.657749 LDB: TIME 6814.8 LOAD: AVG 2.57237 MAX 2.62372 PROXIES: TOTAL 446 MAXPE 9 MAXPATCH 9 Refine 0.657749 PRESSURE: 742400 289.462 11.4976 -84.6706 11.4976 -317.762 329.294 -84.6706 329.294 -77.1509 GPRESSURE: 742400 314.295 -33.8851 -120.242 -89.2408 -239.094 555.125 -8.05963 254.25 -135.877 PRESSAVG: 742400 -44.0001 -21.0063 26.9379 -21.0063 15.3372 -42.207 26.9379 -42.207 60.3409 GPRESSAVG: 742400 -43.2427 -18.1867 27.3979 -22.8579 13.7395 -31.1907 30.8895 -42.6115 61.2098 ENERGY: 742400 2904.0808 12488.0478 6544.8859 249.9340 -121167.2490 1503.8375 0.0000 0.0000 31963.1074 -65513.3557 311.2520 -65292.5289 -65292.0982 309.7124 -35.1502 -20.2254 459136.4424 10.5594 10.5689 PRESSURE: 742450 -479.886 -81.5889 -176 -81.5889 145.031 -403.885 -176 -403.885 -362.363 GPRESSURE: 742450 -447.919 -138.35 -269.017 -75.2638 116.343 -465.259 -226.944 -366.032 -303.898 PRESSAVG: 742450 71.9247 -49.7117 1.7331 -49.7117 -10.6964 -60.1874 1.7331 -60.1874 -10.5165 GPRESSAVG: 742450 67.0409 -49.706 0.0776861 -53.9936 0.107948 -69.1879 -10.6509 -56.7458 -16.2872 ENERGY: 742450 2918.1798 12412.4711 6560.9151 253.0928 -120542.2913 1221.5294 0.0000 0.0000 31679.6213 -65496.4818 308.4914 -65276.1235 -65272.6135 309.9987 -232.4060 -211.8246 459800.1605 16.9039 16.9539 PRESSURE: 742500 149.199 -162.706 15.747 -162.706 -398.72 -115.479 15.747 -115.479 -111.569 GPRESSURE: 742500 70.3629 -53.7602 5.23905 -188.478 -368.86 -158.605 -32.6129 -87.0547 -21.0219 PRESSAVG: 742500 -33.3209 -31.2328 50.4094 -31.2328 -85.2819 25.836 50.4094 25.836 -12.0541 GPRESSAVG: 742500 -21.7118 -28.627 54.2192 -36.4555 -92.7909 17.055 60.222 33.8004 -18.5268 TIMING: 742500 CPU: 6811.42, 0.0286604/step Wall: 6811.42, 0.0286604/step, 0.0756315 hours remaining, 81668 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: 742500 2873.2397 12525.5298 6507.6664 272.7794 -121116.6406 1575.5135 0.0000 0.0000 31960.8580 -65401.0538 311.2301 -65178.3985 -65183.1725 309.9572 -120.3635 -106.5062 458918.9709 -43.5523 -44.3431 PRESSURE: 742550 -318.909 78.5904 344.938 78.5904 261.579 50.9584 344.938 50.9584 -480.756 GPRESSURE: 742550 -374.127 10.4493 333.354 -46.3814 259.228 32.7491 311.133 175.052 -351.509 PRESSAVG: 742550 51.2343 -16.032 116.691 -16.032 126.629 -12.7079 116.691 -12.7079 14.3746 GPRESSAVG: 742550 32.7569 -20.8852 114.701 -12.8272 126.62 -10.7305 109.292 -12.6044 29.1956 ENERGY: 742550 2839.7310 12402.2302 6579.5986 247.9387 -120552.7664 1380.1911 0.0000 0.0000 31742.4319 -65360.6448 309.1031 -65141.8359 -65131.7358 309.3548 -179.3621 -155.4695 460101.3030 64.0792 62.8577 PRESSURE: 742600 -318.568 -236.673 -124.138 -236.673 -225.452 -13.1751 -124.138 -13.1751 -276.14 GPRESSURE: 742600 -332.079 -356.299 -192.789 -93.241 -165.103 25.063 123.227 29.7192 -272.582 PRESSAVG: 742600 -17.8795 -91.9213 -2.56733 -91.9213 51.5818 116.191 -2.56733 116.191 -18.0036 GPRESSAVG: 742600 -14.8857 -84.2221 -10.1048 -87.6609 52.4679 108.081 7.07147 115.995 -24.6425 ENERGY: 742600 2893.0786 12372.8536 6554.2278 259.7414 -120551.6715 1245.0389 0.0000 0.0000 31916.2997 -65310.4316 310.7961 -65093.0949 -65079.2129 309.6898 -273.3867 -256.5881 460857.8268 5.2329 4.3132 PRESSURE: 742650 -273.461 69.5254 -90.204 69.5254 76.13 -99.2558 -90.204 -99.2558 -256.985 GPRESSURE: 742650 -219.778 93.3059 -185.79 -4.7247 81.2559 -89.3823 -87.8359 32.8651 -234.648 PRESSAVG: 742650 -60.8573 -68.8715 -81.3303 -68.8715 -80.836 -14.4093 -81.3303 -14.4093 -48.2541 GPRESSAVG: 742650 -61.6878 -73.2255 -81.1199 -69.8982 -75.5943 -0.797036 -97.1722 -11.3748 -40.5278 ENERGY: 742650 2860.5572 12439.5916 6577.1030 260.2547 -120542.4345 1366.1394 0.0000 0.0000 31696.0946 -65342.6940 308.6518 -65120.5139 -65124.8018 309.8696 -151.4388 -124.3901 459645.8026 -63.3158 -59.2700 PRESSURE: 742700 81.5604 -246.296 316.725 -246.296 -547.531 188.289 316.725 188.289 -64.1088 GPRESSURE: 742700 37.1237 -280.476 236.339 -102.837 -398.169 128.303 304.341 224.811 -122.568 PRESSAVG: 742700 -20.7221 92.5965 31.8444 92.5965 13.719 54.2143 31.8444 54.2143 -78.9691 GPRESSAVG: 742700 -20.3964 94.4663 26.5495 98.344 18.8541 52.5128 39.6072 50.7858 -78.2215 ENERGY: 742700 2840.8586 12340.4424 6560.8967 243.6843 -120387.1652 1198.1930 0.0000 0.0000 31720.4770 -65482.6134 308.8893 -65258.4328 -65268.5600 309.3262 -176.6930 -161.2043 460038.8786 -28.6574 -26.5879 PRESSURE: 742750 0.877081 -72.3142 -139.358 -72.3142 -66.9363 -65.1394 -139.358 -65.1394 -157.654 GPRESSURE: 742750 89.9253 -8.07439 -241.454 -59.6669 64.8922 -136.212 -140.479 -25.857 -289.792 PRESSAVG: 742750 157.448 45.0649 -51.2945 45.0649 36.1645 62.1537 -51.2945 62.1537 8.66736 GPRESSAVG: 742750 161.323 38.0218 -44.683 36.0998 34.3756 63.5054 -48.4512 72.4839 5.69945 ENERGY: 742750 2903.2800 12523.5663 6568.8894 259.0601 -120909.8223 1499.8974 0.0000 0.0000 31752.7436 -65402.3854 309.2035 -65181.4358 -65182.4858 309.3593 -74.5710 -44.9915 459763.5722 67.4267 67.1327 PRESSURE: 742800 23.0004 -64.5507 -133.965 -64.5507 181.239 -84.8253 -133.965 -84.8253 298.858 GPRESSURE: 742800 -58.6849 -15.6998 -74.0954 -34.5599 259.365 -163.246 -18.064 -152.552 284.962 PRESSAVG: 742800 18.3523 -28.5245 8.3753 -28.5245 2.74359 -2.20139 8.3753 -2.20139 16.7527 GPRESSAVG: 742800 19.652 -21.5485 11.7006 -25.9376 0.795318 -3.52392 8.90895 -11.7315 13.6939 ENERGY: 742800 2871.8845 12473.0880 6598.4838 262.6173 -120914.0253 1597.5354 0.0000 0.0000 31757.4517 -65352.9647 309.2493 -65128.7131 -65140.5110 310.3412 167.6991 161.8807 459415.7101 12.6162 11.3804 PRESSURE: 742850 143.584 155.902 182.693 155.902 -213.952 -231.715 182.693 -231.715 -222.939 GPRESSURE: 742850 42.0065 -31.2135 82.3079 58.1629 -138.816 -114.648 234.14 -228.878 -154.859 PRESSAVG: 742850 42.4742 35.1423 32.483 35.1423 1.7794 64.7047 32.483 64.7047 -5.03656 GPRESSAVG: 742850 30.6496 32.614 29.9788 38.6879 9.80263 65.2013 34.0379 76.6813 -0.23217 ENERGY: 742850 2892.2357 12563.5338 6503.7832 240.3426 -120781.6875 1354.5008 0.0000 0.0000 31863.4549 -65363.8365 310.2816 -65136.9453 -65157.6407 310.5009 -97.7688 -83.8898 460086.7774 13.0723 13.4067 PRESSURE: 742900 -115.394 -4.48048 -47.4619 -4.48048 181.788 75.4119 -47.4619 75.4119 -241.561 GPRESSURE: 742900 -58.881 -38.0426 -174.682 60.4717 190.526 108.612 14.6241 97.284 -172.625 PRESSAVG: 742900 49.8607 -44.5603 45.9073 -44.5603 21.1521 -45.3333 45.9073 -45.3333 5.06725 GPRESSAVG: 742900 61.1717 -45.8115 40.0602 -49.8688 16.1089 -50.5179 50.2049 -43.4179 2.50073 ENERGY: 742900 2859.5588 12521.4603 6521.5722 256.1706 -120607.2104 1451.9052 0.0000 0.0000 31646.3924 -65350.1509 308.1678 -65130.1929 -65123.8098 310.1298 -58.3890 -13.6598 460759.5471 25.3600 26.5938 PRESSURE: 742950 107.092 -82.4561 116.466 -82.4561 -70.2527 310.216 116.466 310.216 -51.3781 GPRESSURE: 742950 124.803 -153.482 202.935 -111.383 -27.0739 329.311 165.619 68.7525 -52.9639 PRESSAVG: 742950 5.90442 -95.4652 56.6269 -95.4652 -45.7612 -53.9544 56.6269 -53.9544 17.5623 GPRESSAVG: 742950 -6.62446 -92.6792 62.6142 -90.1912 -30.0202 -60.3493 47.6664 -66.7546 15.9607 ENERGY: 742950 2847.2016 12329.8173 6579.2044 262.0249 -120669.1579 1469.5370 0.0000 0.0000 31940.2484 -65241.1242 311.0294 -65023.6963 -65007.8794 310.2235 -4.8464 14.9218 460619.9892 -7.4315 -6.8947 WRITING COORDINATES TO DCD FILE AT STEP 743000 WRITING COORDINATES TO RESTART FILE AT STEP 743000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 743000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 743000 60.3465 -2.39015 -162.39 -2.39015 -267.743 101.328 -162.39 101.328 40.2276 GPRESSURE: 743000 -9.23613 22.636 -75.2519 -9.21627 -184.934 137.351 -187.803 214.829 47.7425 PRESSAVG: 743000 53.7458 -23.7744 70.1203 -23.7744 -9.84759 132.281 70.1203 132.281 -27.0481 GPRESSAVG: 743000 58.4385 -19.2297 67.2945 -27.5319 -19.0588 139.673 72.7719 141.914 -23.7381 TIMING: 743000 CPU: 6825.49, 0.028135/step Wall: 6825.49, 0.028135/step, 0.0703374 hours remaining, 81713 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: 743000 2863.2914 12319.2385 6514.9302 258.1484 -120173.3167 1035.4554 0.0000 0.0000 31901.7467 -65280.5059 310.6544 -65060.3153 -65056.7177 308.9575 -55.7229 -48.8091 461298.1420 5.6167 5.2139 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 743000 PRESSURE: 743050 -74.8896 143.768 29.8771 143.768 -389.883 -38.3026 29.8771 -38.3026 32.2626 GPRESSURE: 743050 -48.2425 141.037 2.143 49.9613 -423.034 -15.8718 97.3561 -120.728 129.205 PRESSAVG: 743050 -48.1013 20.6034 30.3002 20.6034 -43.3111 -105.621 30.3002 -105.621 -30.0753 GPRESSAVG: 743050 -52.4547 18.8738 29.5836 10.1796 -37.7208 -107.517 33.0356 -116.872 -34.7678 ENERGY: 743050 2935.2212 12365.3098 6550.6838 262.7626 -120865.7611 1523.8040 0.0000 0.0000 31899.2768 -65328.7030 310.6304 -65104.9351 -65112.7882 310.1901 -144.1700 -114.0240 459622.9625 -40.4959 -41.6478 PRESSURE: 743100 202.866 -412.661 206.69 -412.661 -44.8545 -241.813 206.69 -241.813 0.24925 GPRESSURE: 743100 149.677 -535.671 235.679 -248.136 72.3547 -234.673 166.765 -116.423 33.5262 PRESSAVG: 743100 -61.7043 4.72857 -65.8848 4.72857 -8.23241 -42.9308 -65.8848 -42.9308 -55.4283 GPRESSAVG: 743100 -68.2014 -6.22175 -71.198 12.1211 -10.6093 -43.5278 -73.9737 -29.5911 -49.4249 ENERGY: 743100 2864.3687 12406.6590 6540.9848 270.3757 -120652.2967 1251.5827 0.0000 0.0000 31855.9767 -65462.3491 310.2087 -65240.7167 -65241.6340 310.6156 52.7536 85.1861 459495.0072 -41.7883 -42.7452 PRESSURE: 743150 -228.448 -38.1379 -177.588 -38.1379 -365.752 116.652 -177.588 116.652 -183.048 GPRESSURE: 743150 -203.998 -15.3799 -154.402 97.5486 -337.715 -19.5427 -186.62 35.6971 -144.317 PRESSAVG: 743150 31.4981 -29.6124 56.5831 -29.6124 13.3526 86.2429 56.5831 86.2429 29.2942 GPRESSAVG: 743150 27.0413 -26.5211 63.4449 -18.8308 16.0738 78.1044 53.7525 91.7982 31.6755 ENERGY: 743150 2898.0486 12264.8954 6556.9259 281.5112 -120527.2477 1254.9877 0.0000 0.0000 31855.6623 -65415.2166 310.2057 -65189.8154 -65205.9517 310.5007 -259.0826 -228.6766 460967.6729 24.7150 24.9302 PRESSURE: 743200 -81.9873 -430.544 96.4248 -430.544 478.503 -5.13164 96.4248 -5.13164 247.009 GPRESSURE: 743200 -11.7574 -352.6 118.851 -449.549 413.991 -74.0726 133.15 -4.06617 257.27 PRESSAVG: 743200 -41.5236 -6.88838 4.89775 -6.88838 -35.5743 -55.3615 4.89775 -55.3615 -58.7311 GPRESSAVG: 743200 -37.5145 -1.95919 4.52357 -9.25149 -36.2014 -49.9097 8.09231 -64.7298 -62.4239 ENERGY: 743200 2830.1070 12308.5550 6556.2501 278.3503 -120563.2653 1376.1647 0.0000 0.0000 31706.9557 -65506.8824 308.7576 -65288.5793 -65280.5595 309.0723 214.5083 219.8347 461474.8753 -45.2763 -45.3799 PRESSURE: 743250 -366.102 73.0433 -102.548 73.0433 472.791 -171.22 -102.548 -171.22 31.7215 GPRESSURE: 743250 -301.81 -11.4432 -91.4239 98.0576 530.249 -167.831 -187.647 -44.7978 -14.0718 PRESSAVG: 743250 22.0107 -14.963 -17.3279 -14.963 21.0395 -64.4887 -17.3279 -64.4887 -14.6975 GPRESSAVG: 743250 8.1638 -30.7178 -23.6539 -11.4526 25.3805 -63.1352 -18.2404 -55.9386 -9.66058 ENERGY: 743250 2830.3636 12391.9210 6541.3508 261.1911 -120695.2062 1518.4728 0.0000 0.0000 31612.6599 -65539.2469 307.8394 -65317.3104 -65324.7781 308.9724 46.1369 71.4557 459980.3234 9.4509 7.9612 PRESSURE: 743300 -71.5255 -223.602 -23.9848 -223.602 -28.937 -70.7303 -23.9848 -70.7303 -143.459 GPRESSURE: 743300 -17.8306 -121.77 30.6561 -211.021 -122.916 16.8612 -13.808 -49.395 -52.6103 PRESSAVG: 743300 -16.1632 89.7431 26.4999 89.7431 -4.42812 36.757 26.4999 36.757 34.6962 GPRESSAVG: 743300 -7.96147 97.0502 17.3412 73.0647 -5.6467 25.8135 36.4727 40.4763 28.8943 ENERGY: 743300 2824.6280 12268.2587 6510.0768 240.2024 -120869.5495 1412.4231 0.0000 0.0000 31996.6981 -65617.2624 311.5791 -65403.6855 -65378.6717 308.9051 -81.3073 -64.4522 460413.8251 4.7016 5.0954 PRESSURE: 743350 175.186 -4.79237 -265.616 -4.79237 -84.815 -179.589 -265.616 -179.589 383.105 GPRESSURE: 743350 209.776 -36.7129 -299.956 135.424 -58.4881 -236.713 -301.293 -94.3313 348.767 PRESSAVG: 743350 20.5053 84.7578 -84.9451 84.7578 -19.6082 -83.7626 -84.9451 -83.7626 -32.4266 GPRESSAVG: 743350 23.9427 86.5359 -80.5191 91.0643 -24.9118 -81.3436 -91.0526 -87.6806 -28.5289 ENERGY: 743350 2837.3219 12270.2255 6519.3071 242.4531 -120653.9908 1382.4376 0.0000 0.0000 31731.1815 -65671.0642 308.9935 -65450.5465 -65452.9437 308.8737 157.8256 166.6850 460424.0657 -10.5098 -9.8327 PRESSURE: 743400 366.618 70.2145 34.8322 70.2145 -42.2303 32.2417 34.8322 32.2417 275.041 GPRESSURE: 743400 373.694 98.1692 61.9648 113.901 -2.67027 83.8991 27.4991 35.398 297.052 PRESSAVG: 743400 -147.946 8.79031 14.1519 8.79031 21.2101 31.9082 14.1519 31.9082 50.451 GPRESSAVG: 743400 -156.879 4.37616 25.4463 7.19467 34.5509 35.9676 10.5751 38.7474 48.3565 ENERGY: 743400 2871.0759 12400.5028 6503.6135 261.1513 -120495.0956 1367.0590 0.0000 0.0000 31559.5316 -65532.1614 307.3220 -65310.1048 -65323.8546 308.3527 199.8094 222.6920 460836.2421 -25.4284 -24.6573 PRESSURE: 743450 210.47 235.4 -59.7476 235.4 -11.2636 -125.261 -59.7476 -125.261 -68.2849 GPRESSURE: 743450 206.113 192.452 -82.6863 244.098 53.4825 -256.277 34.6783 -37.757 -62.799 PRESSAVG: 743450 -6.70653 80.2532 -47.3877 80.2532 -63.7167 -87.7066 -47.3877 -87.7066 -36.2778 GPRESSAVG: 743450 1.95546 84.9403 -62.9112 74.3243 -70.6077 -84.1955 -42.3963 -93.0206 -38.9632 ENERGY: 743450 2831.1928 12567.0454 6576.0510 256.5927 -120720.7959 1334.2702 0.0000 0.0000 31592.9208 -65562.7230 307.6471 -65341.6508 -65347.7068 308.7190 43.6405 65.5988 459991.6149 -35.5670 -35.8718 PRESSURE: 743500 -237.188 -9.04568 -81.5932 -9.04568 -434.356 58.216 -81.5932 58.216 -340.167 GPRESSURE: 743500 -319.041 39.462 -108.477 -50.6615 -337.707 18.9992 55.3226 52.726 -303.5 PRESSAVG: 743500 87.9376 23.1328 -61.2515 23.1328 16.3449 14.6992 -61.2515 14.6992 74.4653 GPRESSAVG: 743500 86.8452 27.605 -49.1664 26.6746 20.6201 -5.96788 -65.8688 17.3865 79.1183 TIMING: 743500 CPU: 6839.55, 0.0281104/step Wall: 6839.55, 0.0281104/step, 0.0663718 hours remaining, 81664 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: 743500 2924.7616 12389.4552 6553.9283 269.7101 -120648.3834 1312.4070 0.0000 0.0000 31688.1398 -65509.9815 308.5744 -65290.6149 -65288.4657 309.2039 -337.2371 -320.0827 459443.5547 59.5826 62.1946 PRESSURE: 743550 -261.793 -122.411 -78.1477 -122.411 210.579 -80.0556 -78.1477 -80.0556 -156.004 GPRESSURE: 743550 -265.056 -37.1559 -18.2164 -170.327 224.746 10.1236 -111.603 16.5435 -128.04 PRESSAVG: 743550 -43.5483 13.531 6.91007 13.531 -30.9932 88.1513 6.91007 88.1513 19.0926 GPRESSAVG: 743550 -44.719 11.3324 1.12568 16.5757 -30.3658 96.8413 16.0753 99.2927 17.8655 ENERGY: 743550 2949.8440 12301.3230 6527.1072 274.2511 -120501.0653 1196.2975 0.0000 0.0000 31740.7381 -65511.5045 309.0866 -65292.8140 -65287.7545 309.9302 -69.0729 -56.1167 458898.4224 -18.4830 -19.0731 PRESSURE: 743600 32.9621 218.431 -229.885 218.431 4.19493 130.338 -229.885 130.338 -17.7246 GPRESSURE: 743600 -21.3883 212.51 -221.355 259.565 66.6531 72.9162 -263.526 41.1945 19.7686 PRESSAVG: 743600 40.9913 -2.66626 119.301 -2.66626 35.8763 -71.9137 119.301 -71.9137 3.37094 GPRESSAVG: 743600 43.3508 1.61315 117.487 1.25986 45.484 -71.6202 113.631 -76.1291 -2.68154 ENERGY: 743600 2903.5353 12299.8818 6533.3844 260.6073 -120501.7508 1219.1288 0.0000 0.0000 31726.1835 -65559.0297 308.9448 -65341.1696 -65336.0081 309.3611 6.4775 21.6778 459509.0358 26.7462 28.7178 PRESSURE: 743650 -276.265 41.3292 151.479 41.3292 102.022 -35.7693 151.479 -35.7693 358.425 GPRESSURE: 743650 -209.692 79.6387 170.997 -100.189 54.3448 39.795 167.053 -84.303 409.429 PRESSAVG: 743650 8.26837 20.9066 -55.4025 20.9066 -47.2911 12.5734 -55.4025 12.5734 -41.3585 GPRESSAVG: 743650 11.2513 27.0882 -56.482 6.76106 -52.7348 -0.125062 -47.285 -4.61488 -41.4533 ENERGY: 743650 2853.2876 12119.6226 6536.3430 252.4993 -120573.3217 1346.8516 0.0000 0.0000 31901.3432 -65563.3743 310.6505 -65347.9424 -65335.0028 309.2495 61.3939 84.6940 459563.5227 -26.7938 -27.6456 PRESSURE: 743700 213.682 205.04 -146.221 205.04 -92.423 229.198 -146.221 229.198 290.446 GPRESSURE: 743700 232.334 207.407 -228.257 218.708 -91.598 120.206 -110.076 316.688 292.774 PRESSAVG: 743700 60.0487 -14.753 1.31997 -14.753 37.528 181.755 1.31997 181.755 -30.6786 GPRESSAVG: 743700 54.1145 -23.3603 4.04087 -12.5684 35.076 188.568 -5.63792 197.551 -23.1643 ENERGY: 743700 2828.9187 12541.7347 6549.6940 240.9857 -120484.3412 1295.4853 0.0000 0.0000 31364.3520 -65663.1708 305.4214 -65440.1294 -65454.4774 308.7114 137.2349 144.5034 460192.8505 22.2994 22.0088 PRESSURE: 743750 -77.1757 -120.266 116.256 -120.266 -240.482 201.334 116.256 201.334 17.7117 GPRESSURE: 743750 -48.1699 9.84123 148.079 -78.3331 -247.672 214.03 80.765 189.972 74.4029 PRESSAVG: 743750 25.7727 0.0695146 14.206 0.0695146 -9.92964 -14.9364 14.206 -14.9364 -34.7448 GPRESSAVG: 743750 24.4923 0.10531 16.6288 9.28186 -0.986375 -8.66766 6.32988 -23.831 -39.3968 ENERGY: 743750 2886.8610 12276.3235 6487.3958 259.2384 -120528.0087 1214.3082 0.0000 0.0000 31679.4666 -65724.4151 308.4899 -65507.1853 -65495.4245 308.6292 -99.9819 -73.8130 460024.3328 -6.3006 -5.2970 PRESSURE: 743800 89.2768 -127.946 126.625 -127.946 -23.3505 109.552 126.625 109.552 153.562 GPRESSURE: 743800 140.788 -123.602 189.581 -170.642 -29.7445 47.7673 260.24 158.025 145.242 PRESSAVG: 743800 -25.72 21.9222 7.83998 21.9222 19.8768 -25.9387 7.83998 -25.9387 33.95 GPRESSAVG: 743800 -26.9928 17.4421 1.17098 18.8434 16.9571 -27.0805 23.266 -27.572 36.5236 ENERGY: 743800 2877.7152 12308.2397 6538.4610 258.0634 -120807.7264 1480.4574 0.0000 0.0000 31732.7279 -65612.0619 309.0086 -65392.5989 -65391.9286 309.0500 73.1628 85.4284 459743.3428 9.3689 8.8293 PRESSURE: 743850 -520.626 179.112 164.493 179.112 -494.425 206.368 164.493 206.368 -368.843 GPRESSURE: 743850 -441.222 95.3051 -17.2675 157.155 -559.726 218.269 257.25 191.522 -290.718 PRESSAVG: 743850 85.8742 192.299 24.1207 192.299 63.2347 38.1521 24.1207 38.1521 -39.1146 GPRESSAVG: 743850 85.7374 200.33 26.7469 191.465 66.5575 25.6643 30.7923 47.2494 -40.5451 ENERGY: 743850 2912.0477 12335.2701 6535.9528 229.2551 -120561.8704 1237.0937 0.0000 0.0000 31734.1768 -65578.0741 309.0227 -65360.6100 -65350.9451 309.8518 -461.2980 -430.5556 460889.3691 36.6648 37.2500 PRESSURE: 743900 173.412 157.534 119.035 157.534 197.352 -309.859 119.035 -309.859 30.3467 GPRESSURE: 743900 177.625 246.099 122.848 78.8556 193.782 -329.575 241.63 -311.733 78.2167 PRESSAVG: 743900 34.2265 77.732 23.2282 77.732 -33.5151 -87.2816 23.2282 -87.2816 -8.91239 GPRESSAVG: 743900 36.3816 69.7711 24.283 85.2284 -45.231 -77.6779 22.6067 -90.6607 -0.323371 ENERGY: 743900 2798.9307 12407.9870 6581.7639 252.4018 -120753.6958 1447.5845 0.0000 0.0000 31623.1050 -65641.9229 307.9411 -65423.4347 -65419.4810 308.1258 133.7036 149.8747 459331.1928 -2.7337 -3.0576 PRESSURE: 743950 344.668 -26.6083 243.583 -26.6083 -240.217 103.606 243.583 103.606 -160.614 GPRESSURE: 743950 324.353 -54.8355 299.512 -29.1688 -113.319 18.9587 354.788 191.201 -187.384 PRESSAVG: 743950 -2.62936 51.3123 30.0482 51.3123 4.70716 -99.415 30.0482 -99.415 -3.25971 GPRESSAVG: 743950 -6.45863 62.0278 35.3417 49.7732 8.86087 -99.4975 31.5707 -92.1833 -8.9921 ENERGY: 743950 2894.1451 12378.5816 6503.0952 267.4805 -120635.8386 1387.1649 0.0000 0.0000 31546.5089 -65658.8624 307.1952 -65437.1891 -65446.3148 308.3894 -18.7207 7.8835 459958.1967 -0.3940 -2.1966 PRESSURE: 744000 -263.489 -147.923 -268.424 -147.923 119.821 140.377 -268.424 140.377 282.881 GPRESSURE: 744000 -160.713 -106.591 -395.271 26.0305 43.3775 197.141 -382.207 103.459 362.446 PRESSAVG: 744000 -122.203 38.5047 18.1371 38.5047 -66.9783 75.766 18.1371 75.766 11.9084 GPRESSAVG: 744000 -116.595 45.8698 26.8574 28.7867 -65.4125 73.6792 4.26458 74.1572 10.5223 TIMING: 744000 CPU: 6853.65, 0.0282141/step Wall: 6853.65, 0.0282141/step, 0.0626979 hours remaining, 81747 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: 744000 2816.8790 12407.9588 6570.3514 254.0513 -120681.7137 1428.4809 0.0000 0.0000 31664.8426 -65539.1496 308.3475 -65320.1821 -65319.0630 309.0399 46.4042 81.7037 459652.8359 -59.0909 -57.1617 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 744000 WRITING COORDINATES TO DCD FILE AT STEP 744000 WRITING COORDINATES TO RESTART FILE AT STEP 744000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 744000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 744050 -338.827 -26.7173 -17.3735 -26.7173 -302.842 39.6725 -17.3735 39.6725 149.671 GPRESSURE: 744050 -340.491 43.8587 -75.0995 70.0392 -296.538 -3.68236 -26.5658 252.384 255.101 PRESSAVG: 744050 -43.3109 8.95499 77.4678 8.95499 13.8915 54.5598 77.4678 54.5598 -7.65479 GPRESSAVG: 744050 -50.6731 2.84537 79.5811 16.6063 5.26996 54.2533 73.0965 48.1436 -0.29026 ENERGY: 744050 2823.9278 12286.0334 6547.8769 245.2042 -120613.9962 1373.6571 0.0000 0.0000 31880.3689 -65456.9279 310.4463 -65240.9857 -65228.7651 309.0147 -163.9995 -127.3094 459570.1722 -12.3581 -15.2311 PRESSURE: 744100 -164.19 34.5573 -191.157 34.5573 18.0587 -309.074 -191.157 -309.074 131.129 GPRESSURE: 744100 -66.9672 43.2907 -160.422 -118.851 31.9715 -364.096 -178.449 -203.284 82.1593 PRESSAVG: 744100 -92.649 172.476 23.578 172.476 -89.6731 -80.5281 23.578 -80.5281 99.1833 GPRESSAVG: 744100 -88.0076 171.38 11.7387 176.886 -84.8724 -86.2941 38.9964 -83.7351 87.646 ENERGY: 744100 2819.1496 12467.8186 6516.1999 252.5373 -120557.9567 1323.2816 0.0000 0.0000 31797.9314 -65381.0384 309.6435 -65162.6699 -65154.4964 309.8153 -5.0006 15.7212 459866.0065 -27.7129 -28.4113 PRESSURE: 744150 203.468 113.058 -82.1642 113.058 145.366 127.644 -82.1642 127.644 -672.553 GPRESSURE: 744150 161.522 229.428 66.3265 75.372 146.614 143.201 -99.8541 149.562 -604.816 PRESSAVG: 744150 -26.8942 -8.19547 -5.54897 -8.19547 71.0961 30.9101 -5.54897 30.9101 61.4689 GPRESSAVG: 744150 -26.8263 -1.30644 0.660631 -11.9938 67.6309 24.6357 -9.49874 43.0612 61.0647 ENERGY: 744150 2937.2054 12281.5764 6475.9127 270.8569 -120492.4040 1261.3175 0.0000 0.0000 31855.6194 -65409.9157 310.2053 -65184.4767 -65202.9008 310.0381 -107.9063 -98.8936 459317.3589 35.2236 33.9564 PRESSURE: 744200 -523.498 108.627 335.926 108.627 -357.287 0.358212 335.926 0.358212 -244.385 GPRESSURE: 744200 -436.201 199.868 224.787 90.8546 -331.809 -88.8275 232.75 56.3589 -255.796 PRESSAVG: 744200 -89.0557 -7.82646 92.7208 -7.82646 -23.0651 -63.9205 92.7208 -63.9205 -120.094 GPRESSAVG: 744200 -96.5856 -1.75956 81.8046 -9.23683 -23.7039 -56.5027 99.545 -69.2027 -109.788 ENERGY: 744200 2839.0579 12271.8890 6555.7741 275.6758 -120523.7306 1182.5380 0.0000 0.0000 31960.5854 -65438.2104 311.2274 -65223.1689 -65203.7730 310.7221 -375.0564 -341.2687 458991.9912 -77.4048 -76.6924 PRESSURE: 744250 145.168 31.1329 42.3838 31.1329 -113.148 40.545 42.3838 40.545 40.5123 GPRESSURE: 744250 133.503 -39.271 94.7759 305.397 11.9443 120.491 208.857 47.5354 20.18 PRESSAVG: 744250 -3.83006 33.3497 76.4119 33.3497 -78.143 -14.0246 76.4119 -14.0246 52.478 GPRESSAVG: 744250 7.80864 13.3103 74.6803 38.9103 -85.0236 -9.85652 62.3358 -24.8012 45.923 ENERGY: 744250 2922.6537 12365.5475 6490.9110 256.9937 -120968.4243 1412.9672 0.0000 0.0000 31991.4304 -65527.9208 311.5278 -65307.0369 -65308.6880 310.3439 24.1774 55.2091 458739.8532 -9.8317 -10.4306 PRESSURE: 744300 85.2061 295.183 -266.647 295.183 439.684 -40.709 -266.647 -40.709 317.85 GPRESSURE: 744300 158.67 237.564 -204.98 273.459 385.21 -33.8951 -184.273 -81.0915 352.41 PRESSAVG: 744300 69.2488 16.6788 24.6325 16.6788 42.8613 -44.4274 24.6325 -44.4274 8.36253 GPRESSAVG: 744300 57.4881 31.3165 33.4105 10.4912 41.7861 -40.7857 31.6133 -44.3982 11.7432 ENERGY: 744300 2801.4224 12434.9459 6471.5652 240.3430 -120662.8050 1379.9291 0.0000 0.0000 31800.0635 -65534.5358 309.6643 -65315.1273 -65309.9978 309.8580 280.9134 298.7633 459159.5211 40.1576 37.0058 PRESSURE: 744350 -199.199 63.8985 313.999 63.8985 -109.645 11.6511 313.999 11.6511 -375.404 GPRESSURE: 744350 -202.578 171.621 247.187 -25.334 -54.0573 -90.0466 110.273 -18.5424 -361.807 PRESSAVG: 744350 -28.0287 20.2966 13.9665 20.2966 57.4062 -15.2061 13.9665 -15.2061 -25.5581 GPRESSAVG: 744350 -24.3795 26.5528 6.87526 20.336 56.2512 -29.8022 12.0541 -11.1297 -25.8321 ENERGY: 744350 2888.6399 12300.0326 6514.5724 266.7549 -120853.4992 1446.9967 0.0000 0.0000 31854.6766 -65581.8262 310.1961 -65364.6679 -65349.6640 309.9481 -228.0822 -206.1473 458976.6911 1.2731 2.0132 PRESSURE: 744400 293.205 -166.858 -213.992 -166.858 143.71 -200.783 -213.992 -200.783 -158.734 GPRESSURE: 744400 183.821 -103.798 -189.358 -114.534 339.202 -105.69 -82.8821 -86.0916 -211.675 PRESSAVG: 744400 5.18229 -153.847 -56.5001 -153.847 58.7925 43.1126 -56.5001 43.1126 -83.8101 GPRESSAVG: 744400 14.231 -156.578 -55.288 -155.085 53.4601 52.1066 -57.9587 44.0516 -90.7169 ENERGY: 744400 2873.9311 12480.2420 6543.2197 251.1486 -120649.4378 1294.9194 0.0000 0.0000 31692.4789 -65513.4982 308.6166 -65289.8286 -65303.5847 309.1430 92.7273 103.7828 459370.7703 -6.6118 -7.6753 PRESSURE: 744450 -110.96 52.4618 -37.3565 52.4618 126.441 135.101 -37.3565 135.101 -266.434 GPRESSURE: 744450 -125.629 87.2417 -160.786 -17.9359 218.483 17.0073 3.28087 195.48 -267.16 PRESSAVG: 744450 -6.0262 45.8928 -66.0547 45.8928 -20.7492 44.2044 -66.0547 44.2044 57.0836 GPRESSAVG: 744450 -17.2555 50.8636 -73.7128 49.5853 -9.83257 59.0435 -51.7328 39.176 59.0663 ENERGY: 744450 2896.1580 12492.0295 6498.5413 269.8954 -120702.0289 1298.8092 0.0000 0.0000 31816.0239 -65430.5717 309.8197 -65212.6143 -65203.5743 309.6324 -83.6512 -58.1021 459234.6815 10.1027 10.6594 PRESSURE: 744500 141.856 61.7746 0.416187 61.7746 290.76 113.594 0.416187 113.594 106.051 GPRESSURE: 744500 182.103 100.468 53.3763 -51.07 232.333 107.168 -62.0417 93.98 202.169 PRESSAVG: 744500 36.4282 109.594 -128.894 109.594 -70.1218 -67.3203 -128.894 -67.3203 -82.1218 GPRESSAVG: 744500 42.7614 111.473 -132.741 113.767 -72.9191 -79.6909 -132.991 -63.8738 -78.398 TIMING: 744500 CPU: 6867.78, 0.0282573/step Wall: 6867.78, 0.0282573/step, 0.0588694 hours remaining, 81678 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: 744500 2854.4853 12489.3077 6553.7220 260.0913 -120540.0247 1171.3834 0.0000 0.0000 31757.3723 -65453.6628 309.2485 -65232.7188 -65236.3904 310.4154 179.5558 205.5349 458835.3032 -38.6051 -36.1852 PRESSURE: 744550 34.2307 348.156 -67.3096 348.156 -96.3413 -140.005 -67.3096 -140.005 -750.395 GPRESSURE: 744550 71.6357 419.222 -87.2593 292.985 -61.3473 87.7311 -49.5267 -138.86 -748.237 PRESSAVG: 744550 -42.7283 179.714 -30.8182 179.714 -43.9282 -93.5006 -30.8182 -93.5006 -57.5456 GPRESSAVG: 744550 -41.0659 174.922 -34.1584 176.101 -48.7024 -91.2199 -40.5098 -80.0243 -55.8912 ENERGY: 744550 2993.5170 12457.0417 6563.3094 261.4527 -120741.3987 1262.1095 0.0000 0.0000 31756.6461 -65447.3223 309.2415 -65226.0432 -65232.5315 310.7501 -270.8352 -245.9829 459040.6045 -48.0674 -48.5532 PRESSURE: 744600 84.7237 -133.408 171.988 -133.408 300.399 217.561 171.988 217.561 308.914 GPRESSURE: 744600 190.692 -15.9004 148.898 -264.549 255.316 113.913 6.60944 140.73 328.801 PRESSAVG: 744600 92.3803 0.965492 59.4307 0.965492 22.2855 -5.95833 59.4307 -5.95833 35.8235 GPRESSAVG: 744600 95.0929 1.72428 72.1328 -0.677055 30.9002 -8.60246 61.2747 -15.6809 26.8483 ENERGY: 744600 2858.0913 12378.0000 6537.7298 249.9652 -121083.4974 1583.6533 0.0000 0.0000 31893.7617 -65582.2960 310.5767 -65360.7241 -65367.7724 310.5979 231.3456 258.2696 458370.5317 50.1631 50.9472 PRESSURE: 744650 -155.489 -114.291 -138.539 -114.291 122.458 8.1868 -138.539 8.1868 170.257 GPRESSURE: 744650 -85.317 -211.072 -227.38 21.4306 184.832 15.0197 -1.70797 -51.2982 149.762 PRESSAVG: 744650 25.8919 -76.9771 -19.0473 -76.9771 29.5262 -3.04068 -19.0473 -3.04068 77.6563 GPRESSAVG: 744650 23.9482 -66.1514 -37.2952 -78.859 18.441 -3.15053 -12.5243 0.617033 91.9228 ENERGY: 744650 2794.0848 12440.3898 6564.9903 256.1238 -120976.7591 1441.1511 0.0000 0.0000 31737.3224 -65742.6968 309.0533 -65524.2230 -65523.5759 309.8093 45.7422 83.0924 458663.6911 44.3581 44.7707 PRESSURE: 744700 -111.195 45.459 -36.6314 45.459 -127.164 195.414 -36.6314 195.414 -309.131 GPRESSURE: 744700 53.3271 74.4421 31.5142 -58.7184 -151.062 306.695 27.9322 208.865 -353.491 PRESSAVG: 744700 -48.2906 -14.8403 65.3353 -14.8403 -12.9542 36.4897 65.3353 36.4897 -17.1429 GPRESSAVG: 744700 -40.9674 -29.2774 79.7871 1.94361 -12.2428 42.7329 55.4445 36.1704 -24.5736 ENERGY: 744700 2882.0596 12325.2053 6619.8806 273.4091 -120778.5785 1333.0832 0.0000 0.0000 31692.8920 -65652.0487 308.6206 -65435.9102 -65427.2424 308.4338 -182.4971 -150.4087 459861.0833 -26.1292 -25.9279 PRESSURE: 744750 -367.853 -56.0319 117.001 -56.0319 -398.167 69.9233 117.001 69.9233 166.051 GPRESSURE: 744750 -355.819 -155.752 187.625 12.646 -324.341 11.2431 53.3757 80.8734 169.271 PRESSAVG: 744750 49.1259 36.1098 -97.6629 36.1098 51.5356 93.4639 -97.6629 93.4639 -7.96354 GPRESSAVG: 744750 50.5336 39.7595 -109.881 22.0012 53.4584 88.037 -82.918 89.754 -2.1541 ENERGY: 744750 2858.3930 12446.5976 6553.6527 233.7726 -121007.0492 1474.0790 0.0000 0.0000 31842.8533 -65597.7010 310.0809 -65375.2029 -65387.9616 309.5712 -199.9895 -170.2964 459123.1698 30.8993 33.9460 PRESSURE: 744800 -130.822 212.104 21.014 212.104 335.477 105.489 21.014 105.489 -133.615 GPRESSURE: 744800 -91.7394 198.682 43.875 264.054 373.943 113.164 -121.74 94.0335 -158.893 PRESSAVG: 744800 10.5229 31.2589 -44.5297 31.2589 90.136 -67.1607 -44.5297 -67.1607 58.4398 GPRESSAVG: 744800 4.50682 36.3156 -42.0585 29.4841 92.6423 -56.015 -52.3089 -77.6438 67.6471 ENERGY: 744800 2904.0807 12339.6164 6508.7789 268.5647 -121064.5410 1662.7278 0.0000 0.0000 31785.9152 -65594.8573 309.5265 -65375.7484 -65375.7674 310.4236 23.6799 41.1035 458582.3502 53.0329 54.9321 PRESSURE: 744850 575.137 29.4441 -173.871 29.4441 104.709 42.2318 -173.871 42.2318 572.908 GPRESSURE: 744850 637.335 107.439 -95.7825 -39.4641 117.106 65.6267 -227.671 58.5182 580.689 PRESSAVG: 744850 -9.02422 163.677 -129.971 163.677 32.8625 12.5814 -129.971 12.5814 2.29971 GPRESSAVG: 744850 -2.72326 163.159 -139.801 170.15 22.8234 -2.92735 -120.1 16.2415 0.88893 ENERGY: 744850 2808.1171 12424.6065 6535.3661 278.9865 -121162.3344 1617.4621 0.0000 0.0000 31972.2868 -65525.5092 311.3413 -65304.9512 -65306.7551 310.3557 417.5848 445.0431 457933.2910 8.7127 6.9963 PRESSURE: 744900 207.205 125.096 5.62595 125.096 105.764 -56.9532 5.62595 -56.9532 386.597 GPRESSURE: 744900 100.057 -28.1299 19.3736 144.459 181.094 87.7782 -19.0378 -14.2576 478.72 PRESSAVG: 744900 79.0165 42.1038 -32.5067 42.1038 79.2094 -82.5005 -32.5067 -82.5005 96.3433 GPRESSAVG: 744900 71.6008 37.3158 -23.2971 41.6168 85.9159 -72.8924 -46.6961 -78.8642 93.6759 ENERGY: 744900 2846.8537 12440.3386 6525.9126 255.8700 -121024.0428 1661.2519 0.0000 0.0000 31916.3349 -65377.4811 310.7965 -65156.2896 -65156.6163 309.9860 233.1886 253.2903 458200.6493 84.8564 83.7309 PRESSURE: 744950 -305.3 -230.781 105.535 -230.781 332.484 22.7616 105.535 22.7616 -371.767 GPRESSURE: 744950 -133.482 -261.048 26.5864 -102.556 205.048 14.5255 161.37 69.1479 -315.749 PRESSAVG: 744950 17.6841 24.092 111.361 24.092 -59.6061 12.0761 111.361 12.0761 6.64131 GPRESSAVG: 744950 26.1412 15.3323 98.3133 20.7446 -60.8989 6.92897 110.18 21.2007 3.74172 ENERGY: 744950 2938.9299 12452.2611 6496.6060 263.0611 -120814.6221 1352.3240 0.0000 0.0000 31919.2443 -65392.1956 310.8248 -65169.1176 -65176.6502 309.8174 -114.8612 -81.3945 459316.7631 -11.7602 -10.3387 WRITING COORDINATES TO DCD FILE AT STEP 745000 WRITING COORDINATES TO RESTART FILE AT STEP 745000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 745000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 745000 -232.984 -83.5269 -43.8946 -83.5269 157.32 145.479 -43.8946 145.479 -347.22 GPRESSURE: 745000 -218.15 -110.456 15.8618 -74.7984 135.385 27.7413 148.352 203.964 -270.192 PRESSAVG: 745000 -63.518 62.3138 -11.1949 62.3138 57.3814 38.6485 -11.1949 38.6485 58.2585 GPRESSAVG: 745000 -66.7768 67.4198 0.0141663 63.9887 61.3949 37.0604 1.12582 45.1076 54.0213 TIMING: 745000 CPU: 6881.92, 0.0282676/step Wall: 6881.92, 0.0282676/step, 0.0549647 hours remaining, 81770 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: 745000 2954.7337 12375.0950 6496.0752 278.8391 -120667.3523 1326.7454 0.0000 0.0000 31828.7352 -65407.1286 309.9435 -65184.8926 -65187.6888 310.4844 -140.9614 -117.6523 459701.8804 17.3740 16.2131 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 745000 PRESSURE: 745050 -41.8695 -151.033 -174.955 -151.033 71.6217 107.043 -174.955 107.043 520.825 GPRESSURE: 745050 -9.67212 -162.586 -99.3284 -65.374 111.002 92.7393 -242.907 -29.4745 554.426 PRESSAVG: 745050 -15.4096 -124.007 44.1028 -124.007 -16.8772 -13.0053 44.1028 -13.0053 6.00447 GPRESSAVG: 745050 -23.358 -129.781 35.9633 -116.115 -18.4807 -7.26684 39.647 -15.6499 12.1525 ENERGY: 745050 2880.0089 12530.2043 6492.8566 264.8040 -120809.0423 1434.1203 0.0000 0.0000 31673.3095 -65533.7386 308.4299 -65310.2100 -65314.9025 310.3434 183.5259 218.5853 458811.1270 -8.7608 -9.8954 PRESSURE: 745100 -140.011 347.085 -30.0778 347.085 -25.1685 195.117 -30.0778 195.117 104.12 GPRESSURE: 745100 -152.392 394.009 20.6259 301.584 55.2507 319.304 55.9526 85.3446 88.5571 PRESSAVG: 745100 -99.9025 88.5655 -0.00352876 88.5655 -1.27754 5.67512 -0.00352876 5.67512 171.095 GPRESSAVG: 745100 -91.4628 90.3317 3.75527 86.6816 -0.952707 8.44129 6.10993 2.00542 158.533 ENERGY: 745100 2895.6565 12431.1478 6570.6690 244.6713 -120825.9106 1341.5267 0.0000 0.0000 31836.7349 -65505.5044 310.0214 -65284.4534 -65282.6809 310.0398 -20.3532 -2.8612 458299.3041 23.3050 22.0391 PRESSURE: 745150 30.5171 138.721 131.697 138.721 198.108 244.586 131.697 244.586 561.089 GPRESSURE: 745150 -11.9769 275.262 9.66255 140.536 182.683 275.905 161.157 8.30114 676.016 PRESSAVG: 745150 17.9347 43.5668 63.9877 43.5668 30.4856 -6.54432 63.9877 -6.54432 26.62 GPRESSAVG: 745150 8.94127 48.3806 62.1117 44.6447 31.6833 2.21236 70.6624 -14.7993 37.2694 ENERGY: 745150 2908.7879 12386.7983 6484.8099 259.8855 -120795.8251 1383.6908 0.0000 0.0000 31907.1456 -65464.7070 310.7070 -65242.6787 -65244.3677 309.6612 263.2381 282.2408 457967.1728 25.0134 25.9647 PRESSURE: 745200 -85.1457 -30.1786 -284.037 -30.1786 -253.497 136.624 -284.037 136.624 30.4579 GPRESSURE: 745200 -6.44679 -160.466 -231.403 -156.598 -279.278 48.3524 -272.828 129.174 45.0055 PRESSAVG: 745200 5.95174 62.3724 -111.763 62.3724 0.390856 58.2179 -111.763 58.2179 -9.21188 GPRESSAVG: 745200 3.12804 68.9229 -113.797 60.9968 0.0813846 47.6042 -108.988 57.1497 -6.91771 ENERGY: 745200 2892.9306 12287.5270 6584.8899 251.2315 -120936.5268 1431.2930 0.0000 0.0000 31912.0839 -65576.5709 310.7551 -65353.9858 -65357.5749 310.0368 -102.7283 -80.2399 458434.7622 -0.9564 -1.2361 PRESSURE: 745250 99.0019 415.803 -34.1894 415.803 -109.858 -226.766 -34.1894 -226.766 94.5169 GPRESSURE: 745250 70.7784 323.693 -43.806 547.107 37.377 -172.139 48.202 -158.135 65.0575 PRESSAVG: 745250 -49.966 45.6061 5.18644 45.6061 -31.3687 -80.0752 5.18644 -80.0752 -28.6376 GPRESSAVG: 745250 -44.0634 30.4047 10.6767 41.622 -30.7034 -80.2135 -1.59204 -74.8672 -37.0504 ENERGY: 745250 2883.7398 12440.4883 6528.7615 266.7044 -120871.1055 1447.6953 0.0000 0.0000 31877.2226 -65426.4936 310.4156 -65199.8964 -65223.6627 310.2228 27.8870 57.7376 458832.6151 -36.6574 -37.2724 PRESSURE: 745300 35.7014 -13.5167 157.497 -13.5167 -324.606 172.347 157.497 172.347 235.06 GPRESSURE: 745300 175.499 123.286 69.8625 -23.7541 -374.9 248.791 135.668 166.218 217.641 PRESSAVG: 745300 -9.56031 132.988 41.0516 132.988 -88.6374 63.9791 41.0516 63.9791 -2.83483 GPRESSAVG: 745300 -13.4603 141.729 40.2237 131.587 -91.813 60.8254 36.668 66.9503 -4.12305 ENERGY: 745300 2936.4562 12323.2528 6504.5006 266.6013 -120741.5387 1547.2411 0.0000 0.0000 31802.0056 -65361.4812 309.6832 -65140.5075 -65145.4729 310.8273 -17.9484 6.0800 459547.8163 -33.6775 -36.4654 PRESSURE: 745350 321.183 -207.532 -278.319 -207.532 513.386 76.028 -278.319 76.028 -620.701 GPRESSURE: 745350 412.64 -346.459 -325.67 -104.502 498.681 45.9928 -289.699 157.088 -602.946 PRESSAVG: 745350 -63.2108 12.6458 108.945 12.6458 1.73031 21.4011 108.945 21.4011 -97.9322 GPRESSAVG: 745350 -67.4739 12.0847 99.0573 28.1015 11.0861 18.5657 121.724 24.8251 -103.817 ENERGY: 745350 2884.3221 12347.9491 6511.2098 252.0026 -120544.1555 1286.7855 0.0000 0.0000 31822.7002 -65439.1862 309.8847 -65222.2793 -65208.1236 309.7893 71.2894 102.7918 458966.7164 -53.1376 -53.4014 PRESSURE: 745400 -9.14253 -61.541 -77.9285 -61.541 148.697 -311.13 -77.9285 -311.13 -115.307 GPRESSURE: 745400 -32.3963 -132.87 -138.85 -109.562 248.549 -224.848 -177.906 -262.28 -30.8534 PRESSAVG: 745400 29.0702 115.814 31.8321 115.814 -0.849508 32.3507 31.8321 32.3507 -38.2684 GPRESSAVG: 745400 28.3795 114.072 42.274 106.481 -3.41497 33.2438 17.4918 24.2033 -39.2882 ENERGY: 745400 2881.3294 12425.1630 6564.5256 261.9873 -120523.6075 1260.5131 0.0000 0.0000 31646.7013 -65483.3878 308.1708 -65262.4124 -65266.7835 309.5795 8.0823 61.7665 459019.6221 -3.3492 -4.7746 PRESSURE: 745450 153.33 -145.263 277.834 -145.263 86.6178 60.8446 277.834 60.8446 -344.703 GPRESSURE: 745450 109.388 12.3529 362.44 -83.0184 165.329 -96.9876 264.327 214.68 -318.562 PRESSAVG: 745450 13.9194 100.577 11.2726 100.577 35.0464 -78.4681 11.2726 -78.4681 -25.4783 GPRESSAVG: 745450 16.9745 113.451 9.0971 103.07 31.812 -72.6183 20.4867 -81.3754 -23.1689 ENERGY: 745450 2813.7132 12392.0387 6515.4963 300.6070 -120852.5613 1512.4801 0.0000 0.0000 31859.3830 -65458.8430 310.2419 -65241.2792 -65231.1741 309.1139 -34.9182 -14.6151 458466.2030 7.8292 8.5392 PRESSURE: 745500 -25.4928 259.823 319.704 259.823 212.578 313.814 319.704 313.814 -212.524 GPRESSURE: 745500 -20.3599 79.5851 273.612 259.604 363.684 376.944 262.95 127.788 -227.855 PRESSAVG: 745500 45.1466 76.8525 23.5477 76.8525 -33.9963 -30.7199 23.5477 -30.7199 -19.397 GPRESSAVG: 745500 44.1175 68.561 17.5132 72.6814 -43.9044 -41.3411 22.4188 -18.9782 -7.05231 TIMING: 745500 CPU: 6896.28, 0.028731/step Wall: 6896.28, 0.028731/step, 0.0518755 hours remaining, 81675 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: 745500 2897.8964 12541.1042 6531.9601 254.4889 -120922.3270 1624.2740 0.0000 0.0000 31620.7537 -65451.8497 307.9182 -65230.4553 -65232.8646 310.3761 -8.4798 38.4897 459088.5444 -2.7489 -2.2797 PRESSURE: 745550 327.588 13.7083 187.818 13.7083 128.296 251.227 187.818 251.227 312.582 GPRESSURE: 745550 409.608 103.349 256.732 34.4485 174.185 276.423 238.198 282.625 225.641 PRESSAVG: 745550 89.3277 111.164 96.0718 111.164 26.2496 126.367 96.0718 126.367 99.016 GPRESSAVG: 745550 90.2464 110.444 97.8351 117.561 30.5686 136.148 94.1986 113.804 86.0739 ENERGY: 745550 2856.1001 12280.1457 6496.1607 268.9386 -120573.0646 1472.4186 0.0000 0.0000 31755.6080 -65443.6927 309.2314 -65222.0331 -65228.6461 309.8183 256.1550 269.8110 458799.9382 71.5311 68.9630 PRESSURE: 745600 -305.197 20.5792 299.597 20.5792 142.904 -3.47808 299.597 -3.47808 -226.573 GPRESSURE: 745600 -237.265 -77.7202 287.327 34.2014 166.304 -7.5419 315.675 -22.2203 -228.821 PRESSAVG: 745600 -35.8026 34.1347 128.624 34.1347 82.743 39.8774 128.624 39.8774 30.0605 GPRESSAVG: 745600 -34.8988 31.5938 140.529 29.1862 84.9744 41.55 131.812 50.0758 31.0438 ENERGY: 745600 2891.4416 12315.7569 6527.0408 266.4583 -120830.0980 1348.3493 0.0000 0.0000 31920.8572 -65560.1940 310.8405 -65338.3361 -65344.8749 309.3389 -129.6219 -99.9274 459293.7865 25.6670 27.0398 PRESSURE: 745650 -284.12 261.941 365.004 261.941 165.879 -360.414 365.004 -360.414 204.582 GPRESSURE: 745650 -249.613 167.622 361.58 254.19 283.079 -339.701 264.768 -152.375 125.954 PRESSAVG: 745650 103.012 66.853 -15.3701 66.853 102.837 -44.5431 -15.3701 -44.5431 -51.0066 GPRESSAVG: 745650 98.8535 63.719 -21.7253 62.8795 99.7185 -50.6783 -14.9756 -45.5913 -48.3815 ENERGY: 745650 2897.0032 12500.4818 6517.4264 259.0272 -120756.0515 1366.9296 0.0000 0.0000 31634.3538 -65580.8295 308.0506 -65359.8085 -65363.0624 309.2348 28.7803 53.1403 458566.7772 51.6144 50.0635 PRESSURE: 745700 51.5822 -235.88 -40.5119 -235.88 -290.001 -138.739 -40.5119 -138.739 35.6288 GPRESSURE: 745700 -1.78995 -137.47 -28.4149 18.5371 -170.065 -197.452 56.9506 -11.9888 53.5012 PRESSAVG: 745700 67.8243 42.9687 59.4642 42.9687 17.3942 -8.24195 59.4642 -8.24195 36.3267 GPRESSAVG: 745700 71.7215 49.1457 66.8644 45.1662 15.8917 11.6563 54.4595 -22.0829 28.6168 ENERGY: 745700 2871.4900 12495.3155 6530.3341 260.5060 -120862.8203 1370.1668 0.0000 0.0000 31736.3270 -65598.6809 309.0436 -65377.6635 -65382.0739 309.1761 -67.5965 -39.4512 458901.2388 40.5151 38.7433 PRESSURE: 745750 392.245 -77.2601 -54.1508 -77.2601 41.2572 -18.2851 -54.1508 -18.2851 -286.64 GPRESSURE: 745750 364.793 -54.3636 -148.199 30.3291 67.8807 44.5846 -9.36175 -59.7612 -218.967 PRESSAVG: 745750 -4.00209 17.8152 28.1642 17.8152 48.2618 -52.0315 28.1642 -52.0315 42.3436 GPRESSAVG: 745750 -9.4258 27.0811 22.6239 4.48485 50.4432 -67.0181 29.4129 -49.1123 44.6588 ENERGY: 745750 2804.6540 12406.6664 6529.4057 264.0231 -120799.3913 1473.4584 0.0000 0.0000 31751.2496 -65569.9342 309.1889 -65351.5214 -65343.1609 310.3034 48.9538 71.2356 460012.9009 28.8678 28.5587 PRESSURE: 745800 -299.343 -273.077 -120.035 -273.077 468.245 -67.1324 -120.035 -67.1324 -89.3502 GPRESSURE: 745800 -187.424 -358.016 -206.313 -170.385 458.438 102.6 161.795 -148.497 -113.064 PRESSAVG: 745800 -46.4048 85.7769 6.70221 85.7769 -0.728049 -14.527 6.70221 -14.527 -119.415 GPRESSAVG: 745800 -41.543 83.3909 14.6899 89.19 -2.43816 -18.8897 6.40179 -8.98281 -123.038 ENERGY: 745800 2901.6548 12332.0625 6599.9500 256.1427 -121002.9470 1442.3772 0.0000 0.0000 31718.8967 -65751.8631 308.8739 -65530.3527 -65534.8590 308.6928 26.5172 52.6500 459537.5058 -55.5160 -55.6729 PRESSURE: 745850 -161.264 77.1978 234.149 77.1978 -235.188 109.348 234.149 109.348 -169.582 GPRESSURE: 745850 -144.216 -58.2153 123.708 203.964 -148.155 165.818 242.411 -65.166 -207.955 PRESSAVG: 745850 12.894 30.4504 12.1687 30.4504 52.4755 74.2799 12.1687 74.2799 21.217 GPRESSAVG: 745850 17.048 23.3209 9.07823 37.3501 54.6414 74.346 10.8976 75.6732 19.639 ENERGY: 745850 2932.2495 12243.7465 6559.3847 255.3798 -121220.6485 1612.7539 0.0000 0.0000 31945.1867 -65671.9474 311.0774 -65453.0605 -65450.4694 308.8836 -188.6779 -166.7754 459438.6725 28.8622 30.4428 PRESSURE: 745900 -356.078 119.595 -291.755 119.595 134.8 141.64 -291.755 141.64 -190.037 GPRESSURE: 745900 -284.727 114.962 -296.27 104.932 64.9329 41.5631 -235.961 165.162 -151.983 PRESSAVG: 745900 13.6547 63.1635 -24.3276 63.1635 -64.408 -13.5456 -24.3276 -13.5456 38.1034 GPRESSAVG: 745900 9.92373 53.212 -25.859 56.6273 -64.8069 -16.553 -17.5963 -19.6526 40.9803 ENERGY: 745900 2826.5015 12355.7305 6511.4063 258.0353 -120986.5935 1350.3136 0.0000 0.0000 31830.3075 -65854.2987 309.9588 -65637.9807 -65622.4558 308.7040 -137.1049 -123.9256 459662.6468 -4.2166 -4.6343 PRESSURE: 745950 293.874 81.1452 11.997 81.1452 257.661 354.723 11.997 354.723 207.273 GPRESSURE: 745950 224.074 6.80836 94.7242 52.9717 328.183 358.242 -20.0748 348.249 226.252 PRESSAVG: 745950 6.37552 65.6801 -94.0213 65.6801 120.3 -14.5892 -94.0213 -14.5892 -15.7471 GPRESSAVG: 745950 12.5907 76.2437 -97.6032 64.2597 116.546 -15.9616 -93.2817 -14.7175 -18.6005 ENERGY: 745950 2874.1788 12536.4211 6480.7990 263.2699 -121130.6551 1673.3268 0.0000 0.0000 31414.5730 -65888.0865 305.9104 -65667.7503 -65669.6753 307.9548 252.9363 259.5029 459055.5928 36.9763 36.8454 WRITING COORDINATES TO DCD FILE AT STEP 746000 WRITING COORDINATES TO RESTART FILE AT STEP 746000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 746000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 746000 -281.645 5.05328 -106.704 5.05328 -262.232 3.72873 -106.704 3.72873 456.351 GPRESSURE: 746000 -310.374 28.7547 -69.4285 13.7693 -149.261 2.10574 -105.396 2.80491 436.878 PRESSAVG: 746000 74.8396 26.9399 -56.3473 26.9399 -53.1108 27.8136 -56.3473 27.8136 7.38095 GPRESSAVG: 746000 68.2145 33.2721 -68.3207 28.8057 -39.4268 31.0579 -54.8213 18.8254 2.19618 TIMING: 746000 CPU: 6910.42, 0.0282877/step Wall: 6910.42, 0.0282877/step, 0.0471462 hours remaining, 81784 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: 746000 2832.1915 12364.4825 6561.1070 274.6606 -120972.9580 1415.4994 0.0000 0.0000 31585.3474 -65939.6696 307.5734 -65720.0614 -65721.5401 307.4657 -29.1753 -7.5857 460206.4873 9.7033 10.3279 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 746000 PRESSURE: 746050 -557.258 -66.8266 -141.083 -66.8266 200.859 114.228 -141.083 114.228 -37.0018 GPRESSURE: 746050 -452.431 183.719 -178.526 21.2813 32.0094 110.286 -128.22 175.198 62.8513 PRESSAVG: 746050 -78.1014 61.1722 -59.6499 61.1722 -39.6387 101.27 -59.6499 101.27 112.311 GPRESSAVG: 746050 -69.5497 64.6917 -41.9915 68.3751 -54.7014 103.123 -66.16 107.324 124.018 ENERGY: 746050 2934.5134 12400.9123 6546.4184 259.9278 -121030.6830 1323.1726 0.0000 0.0000 31668.5099 -65897.2285 308.3832 -65674.7054 -65686.7314 308.3231 -131.1337 -119.1901 458809.4442 -1.8098 -0.0778 PRESSURE: 746100 96.8375 529.929 -7.53044 529.929 -5.77209 -57.2301 -7.53044 -57.2301 -148.481 GPRESSURE: 746100 73.5741 292.748 -88.7441 498.066 -10.1015 -88.7923 -54.4099 -67.3082 -88.734 PRESSAVG: 746100 3.54694 75.8683 -6.13874 75.8683 52.4869 119.997 -6.13874 119.997 -79.6205 GPRESSAVG: 746100 0.877778 69.6729 -22.1933 73.6007 53.8366 115.049 4.82135 120.532 -81.3812 ENERGY: 746100 2857.3515 12342.3993 6500.9174 265.1445 -120786.5330 1279.8627 0.0000 0.0000 31538.9660 -66001.8916 307.1217 -65783.7382 -65778.1737 306.7608 -19.1384 -8.4205 459451.8709 -7.8622 -8.8889 PRESSURE: 746150 -102.715 -36.98 262.867 -36.98 233.385 -188.956 262.867 -188.956 169.601 GPRESSURE: 746150 -48.0938 -135.212 224.589 -96.6196 362.687 -169.192 423.466 -115.676 71.3372 PRESSAVG: 746150 -7.90875 21.2846 -36.3491 21.2846 -18.9643 13.6423 -36.3491 13.6423 81.1527 GPRESSAVG: 746150 -8.92136 9.50459 -28.0952 23.35 -15.6809 14.9708 -48.2157 12.4013 80.4325 ENERGY: 746150 2855.1524 12362.9620 6507.6944 274.6543 -121112.8301 1465.5074 0.0000 0.0000 31836.0045 -65810.8551 310.0142 -65595.2027 -65579.2484 308.0475 100.0902 128.6435 458306.4781 18.0932 18.6101 PRESSURE: 746200 101.928 -26.6666 163.015 -26.6666 -122.087 92.2261 163.015 92.2261 -232.872 GPRESSURE: 746200 151.205 39.7716 129.212 -74.5856 -40.3446 11.1248 230.62 115.042 -249.419 PRESSAVG: 746200 -39.3941 -21.1578 12.1818 -21.1578 -128.561 16.8977 12.1818 16.8977 -119.745 GPRESSAVG: 746200 -44.2946 -9.85263 9.12647 -25.8236 -123.12 19.6459 21.6633 7.56913 -116.542 ENERGY: 746200 2885.4997 12478.2445 6506.3927 259.6267 -120910.5008 1429.2785 0.0000 0.0000 31612.5740 -65738.8846 307.8385 -65518.5461 -65518.0539 308.1178 -84.3436 -46.1862 458609.1495 -95.9001 -94.6522 PRESSURE: 746250 -454.718 108.876 197.222 108.876 -60.5832 -8.06888 197.222 -8.06888 -55.6574 GPRESSURE: 746250 -402.057 10.5322 233.37 118.992 -106.651 -91.6742 263.34 -31.5803 7.14961 PRESSAVG: 746250 60.2046 39.6592 -3.12724 39.6592 -19.2495 21.4547 -3.12724 21.4547 -78.114 GPRESSAVG: 746250 62.9386 26.7529 -3.45615 50.0809 -17.0889 13.5731 -13.6581 31.7579 -83.7953 ENERGY: 746250 2913.2053 12396.2198 6496.3921 277.1969 -120572.7023 1269.4492 0.0000 0.0000 31517.0916 -65703.1472 306.9087 -65482.6230 -65478.9871 308.9230 -190.3195 -167.1860 459492.6578 -12.3863 -12.6486 PRESSURE: 746300 -553.211 -4.20698 298.611 -4.20698 -8.63045 78.015 298.611 78.015 -141.696 GPRESSURE: 746300 -620.683 -75.7577 261.914 87.1101 41.0699 -26.1237 231.241 85.2808 -70.3018 PRESSAVG: 746300 -71.3721 89.3462 73.0677 89.3462 19.2965 25.0383 73.0677 25.0383 98.2505 GPRESSAVG: 746300 -66.8493 98.62 71.888 88.6012 19.0823 27.0538 80.624 14.8004 92.6907 ENERGY: 746300 2873.2575 12295.8527 6537.7075 291.2324 -120455.8295 1142.1424 0.0000 0.0000 31626.7789 -65688.8582 307.9768 -65465.8685 -65471.9746 307.8122 -234.5124 -216.6383 459125.0518 15.3916 14.9746 PRESSURE: 746350 407.311 -30.4685 -48.7268 -30.4685 366.995 -152.182 -48.7268 -152.182 66.2069 GPRESSURE: 746350 379.601 -62.1832 -101.249 40.6326 353.003 -102.854 -128.241 -45.2114 187.777 PRESSAVG: 746350 46.4967 -108.488 46.7309 -108.488 36.0458 101.239 46.7309 101.239 6.03179 GPRESSAVG: 746350 42.7827 -109.698 39.1322 -112.108 33.2632 117.65 39.675 92.34 12.3125 ENERGY: 746350 2869.6612 12541.9018 6499.2855 252.4835 -121109.6114 1492.3141 0.0000 0.0000 31743.9260 -65710.0394 309.1176 -65491.6188 -65480.9419 307.8954 280.1710 306.7936 458341.5554 29.5248 29.4528 LDB: TIME 6927.92 LOAD: AVG 2.57691 MAX 2.7059 PROXIES: TOTAL 426 MAXPE 7 MAXPATCH 8 None 0.657931 LDB: TIME 6927.92 LOAD: AVG 2.57691 MAX 2.62739 PROXIES: TOTAL 446 MAXPE 9 MAXPATCH 9 Refine 0.657931 PRESSURE: 746400 -91.8185 -38.0487 154.197 -38.0487 -69.8963 -103.539 154.197 -103.539 139.106 GPRESSURE: 746400 -89.7335 -28.3956 193.723 -210.779 66.7959 -146.925 121.777 -35.7775 63.2833 PRESSAVG: 746400 80.6246 107.649 -47.9095 107.649 69.7184 -37.6087 -47.9095 -37.6087 55.4628 GPRESSAVG: 746400 83.6023 98.4728 -37.513 114.247 65.4599 -53.8923 -39.4697 -29.4638 51.3477 ENERGY: 746400 2834.6060 12496.4011 6469.6333 270.8562 -120792.5817 1385.4477 0.0000 0.0000 31502.7605 -65832.8768 306.7692 -65609.6760 -65620.6337 308.4112 -7.5362 13.4486 458499.9634 68.6019 66.8033 PRESSURE: 746450 -91.3739 -69.388 -75.7273 -69.388 -197.403 33.5609 -75.7273 33.5609 -244.566 GPRESSURE: 746450 -102.533 -133.545 -174.997 -21.5433 -139.821 10.2528 38.5657 147.016 -214.685 PRESSAVG: 746450 -29.6739 -30.873 -37.2674 -30.873 -47.5416 -67.2752 -37.2674 -67.2752 -113.761 GPRESSAVG: 746450 -24.3903 -30.4877 -43.9683 -40.1338 -46.1676 -61.1382 -44.1764 -67.3757 -117.904 ENERGY: 746450 2908.1005 12496.5738 6457.7401 258.4912 -120940.2922 1218.8923 0.0000 0.0000 31773.7986 -65826.6958 309.4085 -65603.4252 -65613.8145 308.5214 -177.7809 -152.3460 459060.1034 -63.6589 -62.8207 PRESSURE: 746500 41.4681 -76.2858 50.1124 -76.2858 -160.706 -252.587 50.1124 -252.587 -80.6508 GPRESSURE: 746500 136.361 -15.0469 118.28 -126.369 -199.614 -278.537 -134.295 -130.26 -46.3752 PRESSAVG: 746500 -46.2784 -97.526 -57.1901 -97.526 81.2995 -41.187 -57.1901 -41.187 -19.0735 GPRESSAVG: 746500 -48.6787 -101.418 -53.0028 -99.889 82.2851 -42.8961 -68.7324 -33.1556 -10.4923 TIMING: 746500 CPU: 6924.57, 0.0282914/step Wall: 6924.57, 0.0282914/step, 0.043223 hours remaining, 81678 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: 746500 2817.2669 12583.9676 6499.1911 246.8048 -120863.6739 1266.9078 0.0000 0.0000 31787.4310 -65662.1047 309.5412 -65439.4323 -65447.7863 309.2248 -66.6296 -36.5428 457963.9738 5.3159 7.7047 PRESSURE: 746550 358.092 127.267 -115.332 127.267 30.261 -110.651 -115.332 -110.651 74.6135 GPRESSURE: 746550 248.938 113.364 0.166419 184.404 212.107 -164.125 -192.022 -298.412 128.245 PRESSAVG: 746550 2.15104 138.977 -101.88 138.977 -39.2721 -219.881 -101.88 -219.881 86.4329 GPRESSAVG: 746550 -0.537056 141.044 -109.109 153.578 -26.0682 -235.541 -92.3358 -223.444 74.6341 ENERGY: 746550 2848.2001 12458.6143 6462.1776 252.3235 -121104.2673 1434.1900 0.0000 0.0000 31842.3896 -65806.3723 310.0764 -65585.4287 -65581.5081 309.2297 154.3222 196.4300 457908.0203 16.4373 16.0096 PRESSURE: 746600 343.175 -87.6876 55.2951 -87.6876 331.669 -218.437 55.2951 -218.437 -73.1149 GPRESSURE: 746600 305.683 -102.079 -87.2612 -172.056 410.98 -177.078 110.379 -329.656 -54.3771 PRESSAVG: 746600 -6.36525 74.8365 21.2672 74.8365 32.4361 -28.7293 21.2672 -28.7293 53.8637 GPRESSAVG: 746600 3.17806 87.607 32.8149 67.1595 26.9666 -14.8898 20.0176 -36.1712 58.8038 ENERGY: 746600 2798.9244 12334.3646 6563.5068 241.0232 -121068.3303 1472.7732 0.0000 0.0000 31862.3057 -65795.4323 310.2704 -65570.0001 -65587.3059 309.2040 200.5763 220.7617 457951.5517 26.6448 29.6495 PRESSURE: 746650 -261.299 118.725 87.5428 118.725 -24.6709 -160.435 87.5428 -160.435 458.579 GPRESSURE: 746650 -143.997 46.3065 86.3891 241.054 23.3767 -117.532 78.9727 -199.643 357.796 PRESSAVG: 746650 -23.8127 87.1765 1.93992 87.1765 38.1179 -79.4327 1.93992 -79.4327 21.1145 GPRESSAVG: 746650 -30.6663 81.8619 -1.46636 91.3277 52.8956 -69.4933 8.58771 -86.0916 16.8855 ENERGY: 746650 2821.3070 12348.4122 6511.7749 244.5470 -121014.9078 1441.3695 0.0000 0.0000 31890.5988 -65756.8984 310.5459 -65537.6176 -65529.4985 310.0134 57.5362 79.0586 457634.7625 11.8065 13.0383 PRESSURE: 746700 -116.034 110.548 -26.8759 110.548 -362.638 -42.0787 -26.8759 -42.0787 -399.809 GPRESSURE: 746700 -356.368 185.263 32.8869 96.1521 -207.109 -102.237 103.74 1.68273 -291.339 PRESSAVG: 746700 -45.1393 143.316 28.5485 143.316 29.8024 -39.3818 28.5485 -39.3818 -46.5031 GPRESSAVG: 746700 -43.5645 154.63 34.6961 141.734 23.0424 -40.9058 25.2677 -26.6424 -43.6202 ENERGY: 746700 2837.9701 12452.3226 6535.0779 256.3706 -120707.3061 1265.2979 0.0000 0.0000 31731.6207 -65628.6463 308.9978 -65408.7675 -65400.3128 309.5284 -292.8270 -284.9386 458727.3622 -20.6133 -21.3808 PRESSURE: 746750 -341.434 242.777 -82.1635 242.777 367.477 -42.6108 -82.1635 -42.6108 -58.833 GPRESSURE: 746750 -197.194 110.276 -96.9347 201.836 437.746 120.928 -181.771 -74.416 -143.417 PRESSAVG: 746750 70.3487 140.793 -87.0484 140.793 -93.6354 -12.1136 -87.0484 -12.1136 -22.6631 GPRESSAVG: 746750 68.3779 122.656 -80.7239 145.592 -91.2091 -6.47769 -80.7158 -17.4787 -25.6504 ENERGY: 746750 2824.2155 12427.6362 6512.0520 255.3092 -120585.4899 1204.6684 0.0000 0.0000 31638.3903 -65723.2182 308.0899 -65502.7278 -65498.2058 309.5716 -10.9302 32.3782 458248.8164 -15.3166 -16.1605 PRESSURE: 746800 -9.20089 67.8194 -172.643 67.8194 -26.552 -203.61 -172.643 -203.61 -93.5861 GPRESSURE: 746800 97.5659 214.817 4.67383 58.0733 -36.26 -215.668 -11.9896 -148.142 -53.6517 PRESSAVG: 746800 -101.372 31.6373 34.5306 31.6373 124.9 -30.1646 34.5306 -30.1646 32.9392 GPRESSAVG: 746800 -95.4728 43.2468 30.9102 24.3037 126.672 -36.2587 30.8399 -22.8009 20.9793 ENERGY: 746800 2885.8793 12332.9460 6534.6559 242.8228 -121267.5916 1710.8242 0.0000 0.0000 31794.2403 -65766.2231 309.6076 -65546.2781 -65539.0973 309.1227 -43.1130 2.5514 457190.2069 18.8224 17.3927 PRESSURE: 746850 320.414 -158.523 -17.482 -158.523 136.813 268.143 -17.482 268.143 -84.6887 GPRESSURE: 746850 226.94 -196.01 -15.7123 -121.456 219.721 150.25 106.799 339.23 12.2756 PRESSAVG: 746850 -30.8086 93.8581 78.484 93.8581 -27.5713 -120.912 78.484 -120.912 54.3854 GPRESSAVG: 746850 -37.2198 96.1645 72.4043 98.5141 -29.5958 -121.345 77.9777 -128.78 65.9823 ENERGY: 746850 2790.8843 12428.3247 6535.1472 265.1155 -120780.7459 1329.3109 0.0000 0.0000 31809.4754 -65622.4878 309.7559 -65403.3953 -65396.6856 308.6082 124.1793 152.9789 458497.4220 -1.3315 -0.2778 PRESSURE: 746900 -236.684 -94.76 -159.605 -94.76 137.648 -68.1961 -159.605 -68.1961 144.694 GPRESSURE: 746900 -56.9169 -163.674 -138.932 -88.4311 98.7249 -17.1577 -77.089 -85.1862 122.339 PRESSAVG: 746900 29.1257 -83.868 26.8287 -83.868 -125.001 -44.8594 26.8287 -44.8594 -34.5725 GPRESSAVG: 746900 32.22 -84.5093 25.8903 -91.1311 -119.4 -50.8742 28.2007 -45.1657 -41.5051 ENERGY: 746900 2827.6710 12426.6878 6551.2544 263.0878 -120528.2393 1363.5468 0.0000 0.0000 31636.9025 -65459.0890 308.0754 -65238.1288 -65235.3002 308.7751 15.2194 54.7158 458410.5630 -43.4826 -42.8951 PRESSURE: 746950 235.103 163.08 50.252 163.08 -193.929 -131.146 50.252 -131.146 -269.73 GPRESSURE: 746950 133.689 121.555 56.6738 202.583 -26.7522 -198.507 63.5037 -26.6851 -188.518 PRESSAVG: 746950 15.4132 56.2809 -56.3567 56.2809 2.26749 15.7117 -56.3567 15.7117 -92.5115 GPRESSAVG: 746950 15.7065 45.549 -54.0832 62.5726 3.23977 19.4973 -49.0594 16.6471 -92.1814 ENERGY: 746950 2857.1585 12476.0721 6469.7095 252.9529 -120612.0819 1273.5673 0.0000 0.0000 31888.5751 -65394.0465 310.5262 -65172.8805 -65172.5623 309.8146 -76.1855 -27.1937 458722.6863 -24.9436 -24.4117 PRESSURE: 747000 -102.031 -234.792 -307.158 -234.792 -134.494 48.5094 -307.158 48.5094 -138.083 GPRESSURE: 747000 -54.2212 -99.7711 -410.066 -5.79031 -43.5609 1.55264 -150.408 28.0727 -197.068 PRESSAVG: 747000 -15.4802 -86.2636 -13.6552 -86.2636 78.8377 -87.3335 -13.6552 -87.3335 -28.6814 GPRESSAVG: 747000 -18.5295 -65.5315 -32.0682 -86.8027 70.8727 -88.474 -9.11148 -90.7355 -24.1531 TIMING: 747000 CPU: 6938.78, 0.028412/step Wall: 6938.78, 0.028412/step, 0.0394611 hours remaining, 81753 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: 747000 2914.6568 12356.3098 6449.1407 260.4111 -120704.7792 1451.5193 0.0000 0.0000 31915.3157 -65357.4258 310.7866 -65136.3172 -65134.7447 310.4675 -124.8693 -98.2833 459657.0458 11.5587 9.3967 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 747000 WRITING COORDINATES TO DCD FILE AT STEP 747000 WRITING COORDINATES TO RESTART FILE AT STEP 747000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 747000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 747050 -98.6421 210.806 35.7752 210.806 -83.8667 -87.4692 35.7752 -87.4692 -45.9762 GPRESSURE: 747050 -31.8576 -9.74273 -6.97576 236.416 107.924 -127.579 42.2433 -9.42117 -216.777 PRESSAVG: 747050 -64.9216 -100.906 -174.486 -100.906 -78.1369 19.9828 -174.486 19.9828 -45.4684 GPRESSAVG: 747050 -61.5876 -102.327 -162.486 -101.904 -84.3014 17.4395 -185.142 30.005 -50.1182 ENERGY: 747050 2928.5858 12492.7703 6480.0661 246.4845 -120600.1359 1222.7500 0.0000 0.0000 31909.6361 -65319.8431 310.7313 -65098.2967 -65095.2247 310.1770 -76.1616 -46.9035 459178.6782 -62.8423 -65.3357 PRESSURE: 747100 182.22 235.373 -88.409 235.373 29.0671 46.5797 -88.409 46.5797 -251.549 GPRESSURE: 747100 134.088 117.957 68.1803 272.633 2.37795 129.315 -89.5627 -100.256 -152.1 PRESSAVG: 747100 55.2772 -9.97376 -47.5743 -9.97376 -31.8694 -136.493 -47.5743 -136.493 -17.9905 GPRESSAVG: 747100 47.0983 -22.3397 -48.9796 -12.4446 -31.5037 -125.824 -44.1003 -145.85 -9.70555 ENERGY: 747100 2843.0352 12514.1078 6512.7025 271.1972 -120898.8298 1408.9089 0.0000 0.0000 32070.7482 -65278.1300 312.3001 -65061.2787 -65039.7691 310.9295 -13.4207 -5.2114 458641.8630 1.8058 1.9630 PRESSURE: 747150 -119.43 77.31 -103.812 77.31 39.9598 160.357 -103.812 160.357 -304.766 GPRESSURE: 747150 -70.5952 71.5049 -219.987 170.038 7.16434 36.6782 -45.6262 265.238 -264.024 PRESSAVG: 747150 71.5663 74.3336 -3.68559 74.3336 -29.9616 125.961 -3.68559 125.961 6.38122 GPRESSAVG: 747150 75.544 77.3881 3.07742 79.4258 -22.285 108.238 -12.4652 126.409 0.811624 ENERGY: 747150 2884.7129 12639.1564 6509.6211 256.1459 -120929.1245 1424.6275 0.0000 0.0000 31953.4248 -65261.4359 311.1577 -65036.0102 -65049.4918 311.6133 -128.0786 -109.1516 459378.4715 15.9953 18.0235 PRESSURE: 747200 28.8884 40.682 122.926 40.682 -663.936 83.3677 122.926 83.3677 -23.682 GPRESSURE: 747200 14.0258 59.4204 67.4336 -84.9592 -636.79 77.7776 156.801 27.2605 32.6713 PRESSAVG: 747200 54.5612 -53.8902 -19.7525 -53.8902 -138.035 60.67 -19.7525 60.67 -96.3686 GPRESSAVG: 747200 64.2268 -49.7433 -31.7896 -48.3025 -145.498 74.5381 -14.6476 53.1943 -87.206 ENERGY: 747200 2913.2399 12583.3727 6558.7545 257.1965 -120617.2581 1386.1264 0.0000 0.0000 31640.0674 -65278.5006 308.1062 -65055.1207 -65057.6987 310.5710 -219.5766 -196.6977 458817.1925 -59.9473 -56.1591 PRESSURE: 747250 -125.756 16.3644 -174.374 16.3644 52.4551 57.2288 -174.374 57.2288 110.1 GPRESSURE: 747250 44.1305 12.0089 -246.976 -221.766 93.4491 72.6903 -63.8557 71.8646 1.93455 PRESSAVG: 747250 46.782 5.63252 -40.8916 5.63252 10.824 99.5624 -40.8916 99.5624 82.8269 GPRESSAVG: 747250 38.6391 0.770592 -34.9861 -5.05223 17.5012 106.863 -36.653 111.054 87.8853 ENERGY: 747250 2893.9219 12509.6527 6605.2073 245.4636 -120752.6479 1291.6372 0.0000 0.0000 32000.9577 -65205.8076 311.6205 -64986.7487 -64970.3507 310.0694 12.2663 46.5047 459808.9890 46.8110 48.0085 PRESSURE: 747300 -82.2604 -248.247 -358.265 -248.247 -677.827 273.477 -358.265 273.477 60.8403 GPRESSURE: 747300 -54.5544 -144.613 -308.198 -223.953 -551.311 206.981 -310.572 355.547 4.14812 PRESSAVG: 747300 21.7523 -58.95 -8.97124 -58.95 48.9098 15.4778 -8.97124 15.4778 109.485 GPRESSAVG: 747300 32.8258 -68.7748 2.67939 -62.7392 47.9353 4.02584 -22.8848 7.54027 98.2832 ENERGY: 747300 2894.4444 12637.7734 6574.0995 264.0067 -120695.2784 1267.9620 0.0000 0.0000 31873.0030 -65183.9895 310.3745 -64959.0249 -64964.4440 311.1690 -233.0822 -200.5723 459614.6808 60.0491 59.6814 PRESSURE: 747350 100.545 -52.1589 -154.882 -52.1589 -71.7933 249.616 -154.882 249.616 -512.14 GPRESSURE: 747350 -5.97613 -40.8714 -105.316 -141.071 6.40463 246.257 -192.535 148.737 -373.982 PRESSAVG: 747350 -96.585 40.676 -122.41 40.676 39.7112 2.88394 -122.41 2.88394 18.3818 GPRESSAVG: 747350 -98.8986 45.9909 -133.078 40.9852 33.0641 5.12034 -110.518 2.09591 18.0503 ENERGY: 747350 2880.5687 12522.2858 6548.1117 262.8431 -120391.9182 1096.9869 0.0000 0.0000 31920.6091 -65160.5129 310.8381 -64934.6633 -64944.8873 310.8464 -161.1295 -124.5177 459645.3579 -12.8307 -15.9281 PRESSURE: 747400 -79.6964 22.1928 30.6486 22.1928 -224.927 36.8448 30.6486 36.8448 -336.296 GPRESSURE: 747400 11.9465 -35.0476 92.3066 83.5524 -207.862 -25.5061 42.7159 75.1914 -323.421 PRESSAVG: 747400 -84.8697 32.0338 32.9117 32.0338 -94.1679 -9.13188 32.9117 -9.13188 10.9814 GPRESSAVG: 747400 -89.5956 30.3976 29.7903 46.1677 -96.9908 -3.05639 21.1087 -20.1783 11.5996 ENERGY: 747400 2869.2139 12628.8341 6564.8921 228.8000 -120526.2875 1291.5821 0.0000 0.0000 31913.1522 -65029.8130 310.7655 -64807.9872 -64801.9126 310.7752 -213.6400 -173.1122 460374.9568 -56.0187 -58.3289 PRESSURE: 747450 -177.897 183.945 -247.606 183.945 -174.014 34.9663 -247.606 34.9663 112.845 GPRESSURE: 747450 -158.96 226.341 -177.804 67.6112 -156.237 172.531 -178.802 -57.7932 163.451 PRESSAVG: 747450 58.535 56.5477 -99.8177 56.5477 17.0474 -80.429 -99.8177 -80.429 7.562 GPRESSAVG: 747450 55.9937 56.12 -98.1627 54.5147 17.3291 -82.222 -96.2244 -73.8606 2.85232 ENERGY: 747450 2850.1306 12490.4260 6571.7593 261.8576 -120577.3968 1413.7979 0.0000 0.0000 31886.8585 -65102.5669 310.5095 -64879.2739 -64878.9637 311.0918 -79.6885 -50.5820 460460.7054 27.7148 25.3917 PRESSURE: 747500 -238.488 -152.668 231.841 -152.668 -56.7015 -4.45021 231.841 -4.45021 -75.129 GPRESSURE: 747500 -137.772 -48.533 165.048 -139.257 3.06524 37.6954 200.578 236.543 -117.617 PRESSAVG: 747500 28.3191 -32.3347 125.137 -32.3347 -45.6053 79.7598 125.137 79.7598 -43.1862 GPRESSAVG: 747500 25.1053 -20.4546 121.122 -44.7964 -42.0676 81.2758 137.076 88.061 -42.2558 TIMING: 747500 CPU: 6952.98, 0.028398/step Wall: 6952.98, 0.028398/step, 0.0354975 hours remaining, 81674 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: 747500 2882.0892 12461.0371 6542.7081 249.5453 -120855.4443 1476.2562 0.0000 0.0000 32054.5707 -65189.2376 312.1426 -64968.8196 -64961.4090 311.1855 -123.4393 -84.1080 460320.6182 -20.1575 -19.7394 PRESSURE: 747550 241.832 -283.395 -339.352 -283.395 110.937 -143.932 -339.352 -143.932 464.938 GPRESSURE: 747550 297.325 -335.803 -295.456 -282.083 94.9494 -168.482 -339.541 -40.538 499.368 PRESSAVG: 747550 31.6754 93.7568 34.1362 93.7568 -4.78744 58.2337 34.1362 58.2337 36.269 GPRESSAVG: 747550 28.7572 89.1537 37.3377 97.8774 -5.49717 45.7066 32.1093 60.0386 36.377 ENERGY: 747550 2805.1937 12525.8594 6527.4710 242.2084 -120958.3272 1649.2624 0.0000 0.0000 32006.6127 -65201.7197 311.6756 -64978.4858 -64980.7209 310.5308 272.5689 297.2141 459302.3411 21.0523 19.8790 PRESSURE: 747600 -544.447 -161.485 -41.3773 -161.485 72.6501 124.511 -41.3773 124.511 437.123 GPRESSURE: 747600 -447.12 -288.339 -57.4077 -31.366 77.097 32.7504 -1.97793 174.277 374.513 PRESSAVG: 747600 -53.185 -78.9145 -115.541 -78.9145 90.7423 -59.9629 -115.541 -59.9629 -13.2912 GPRESSAVG: 747600 -48.2881 -74.353 -110.754 -86.5293 91.0738 -52.9843 -101.234 -64.5771 -13.4826 ENERGY: 747600 2862.1846 12528.9982 6546.1696 257.9938 -120534.2262 1219.3389 0.0000 0.0000 31876.5719 -65242.9692 310.4093 -65026.3378 -65004.1882 310.5956 -11.5580 1.4965 460083.3898 8.0887 9.7677 PRESSURE: 747650 20.2031 134.248 297.234 134.248 -69.9566 -140.653 297.234 -140.653 -194.557 GPRESSURE: 747650 94.5142 192.437 280.239 38.0342 -70.7595 -81.205 122.834 -169.131 -222.988 PRESSAVG: 747650 -83.6387 11.6716 -4.82524 11.6716 -15.0034 55.1141 -4.82524 55.1141 -115.183 GPRESSAVG: 747650 -90.1557 16.2007 -7.79345 21.9932 -7.88822 59.3911 -14.0135 52.6691 -119.5 ENERGY: 747650 2861.9898 12567.5581 6545.2725 269.5073 -121011.3742 1471.8430 0.0000 0.0000 32161.5188 -65133.6847 313.1841 -64911.9031 -64912.9965 310.7458 -81.4368 -66.4111 459284.1785 -71.2751 -72.5147 PRESSURE: 747700 -20.5645 -24.6642 -279.823 -24.6642 -338.652 64.9944 -279.823 64.9944 47.3527 GPRESSURE: 747700 27.7197 -63.2457 -242.882 195.488 -379.339 82.563 -201.297 -57.4695 80.8523 PRESSAVG: 747700 99.9806 -104.132 50.0354 -104.132 -67.9603 -20.2271 50.0354 -20.2271 38.0512 GPRESSAVG: 747700 105.382 -110.993 47.8245 -99.9851 -76.2071 -14.9361 53.4633 -12.8477 40.3338 ENERGY: 747700 2914.1582 12550.7378 6518.8988 248.4617 -120732.2860 1318.5679 0.0000 0.0000 32025.7519 -65155.7097 311.8620 -64931.7681 -64937.7588 312.1231 -103.9545 -90.2558 459206.1398 23.3571 23.1696 PRESSURE: 747750 -282.164 -236.075 -206.538 -236.075 231.353 -292.965 -206.538 -292.965 34.4413 GPRESSURE: 747750 -224.328 -350.695 -202.384 -50.004 242.967 -327.273 -221.895 -404.444 11.2435 PRESSAVG: 747750 -0.798607 51.7033 0.509691 51.7033 -54.1256 -19.7129 0.509691 -19.7129 8.32317 GPRESSAVG: 747750 -6.68164 52.0717 9.28917 54.5241 -45.2554 -17.8725 -1.2302 -32.4581 -1.38199 ENERGY: 747750 2889.8179 12526.4110 6586.2607 260.9006 -120887.7602 1389.2248 0.0000 0.0000 32144.1735 -65090.9716 313.0151 -64869.0661 -64867.8639 312.1046 -5.4565 9.9606 458824.1820 -15.5337 -17.7730 PRESSURE: 747800 314.007 -196.759 195.391 -196.759 243.908 69.2954 195.391 69.2954 -672.943 GPRESSURE: 747800 209.297 -294.696 27.5569 -111.827 133.444 108.489 162.904 47.4018 -413.029 PRESSAVG: 747800 43.3817 -86.9429 -160.741 -86.9429 10.9917 -10.912 -160.741 -10.912 89.0311 GPRESSAVG: 747800 44.8094 -95.4959 -173.332 -81.1673 7.42527 -5.91255 -164.084 -18.9723 91.8022 ENERGY: 747800 2883.2048 12437.7195 6599.8607 262.5457 -120770.7149 1418.6145 0.0000 0.0000 32029.1815 -65139.5882 311.8954 -64918.0875 -64912.3444 312.1451 -38.3427 -23.4291 459082.7496 47.8015 48.0123 PRESSURE: 747850 302.688 53.7102 -59.703 53.7102 46.3645 -123.537 -59.703 -123.537 440.192 GPRESSURE: 747850 271.688 10.2057 7.89999 84.0528 193.424 -116.995 -67.7164 -138.797 355.764 PRESSAVG: 747850 25.2927 49.0821 -39.7033 49.0821 84.1151 43.2884 -39.7033 43.2884 -73.5352 GPRESSAVG: 747850 18.9453 58.3138 -36.04 44.4077 83.5465 33.6912 -43.8291 68.461 -75.0695 ENERGY: 747850 2934.6611 12414.1100 6525.1554 258.6925 -120761.5915 1493.2871 0.0000 0.0000 32055.5426 -65080.1428 312.1521 -64857.2120 -64858.6108 311.8221 263.0814 273.6253 459180.3401 11.9575 9.1407 PRESSURE: 747900 -53.1512 104.544 45.8309 104.544 -346.915 -57.3508 45.8309 -57.3508 -467.084 GPRESSURE: 747900 -11.7799 232.495 48.4698 217.457 -356.654 -15.9188 85.5344 -58.4649 -397.835 PRESSAVG: 747900 10.3899 47.3951 28.3623 47.3951 -7.55009 136.461 28.3623 136.461 -66.3674 GPRESSAVG: 747900 6.98529 50.6481 19.7049 48.1657 -7.40404 142.063 49.6963 118.228 -66.0248 ENERGY: 747900 2885.1414 12491.4130 6536.0560 279.7753 -120759.5245 1478.4476 0.0000 0.0000 31965.0923 -65123.5988 311.2713 -64899.0877 -64903.6309 311.6252 -289.0499 -255.4229 459358.1411 -21.1759 -22.1479 PRESSURE: 747950 118.674 -66.3392 3.2143 -66.3392 341.206 -60.5643 3.2143 -60.5643 -202.015 GPRESSURE: 747950 158.823 89.3437 46.3856 -186.59 280.727 71.7858 98.3658 -41.4961 -134.712 PRESSAVG: 747950 -92.2258 -46.7018 -60.1837 -46.7018 -55.1892 -92.5037 -60.1837 -92.5037 36.1741 GPRESSAVG: 747950 -79.7549 -41.7556 -58.0238 -45.6825 -63.4713 -94.1389 -68.6426 -82.8753 35.7546 ENERGY: 747950 2858.0923 12645.6696 6524.1819 260.6103 -120785.8481 1435.0644 0.0000 0.0000 31921.0597 -65141.1699 310.8425 -64914.7689 -64927.6153 310.9842 85.9550 101.6125 459033.2364 -37.0803 -35.8239 WRITING COORDINATES TO DCD FILE AT STEP 748000 WRITING COORDINATES TO RESTART FILE AT STEP 748000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 748000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 748000 -158.013 224.575 -180.75 224.575 -113.903 -136.736 -180.75 -136.736 -488.234 GPRESSURE: 748000 -263.162 376.323 -220.809 207.176 64.709 -163.935 -274.222 -78.0106 -514.769 PRESSAVG: 748000 -21.6572 27.4977 -12.4474 27.4977 13.445 84.4921 -12.4474 84.4921 -41.5941 GPRESSAVG: 748000 -33.7537 18.9963 -11.8406 20.4605 15.6176 76.9667 -31.792 87.5357 -34.487 TIMING: 748000 CPU: 6967.11, 0.0282783/step Wall: 6967.11, 0.0282783/step, 0.0314203 hours remaining, 81757 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: 748000 2919.1337 12456.3892 6547.9666 279.6740 -120413.9647 1164.7761 0.0000 0.0000 32049.2765 -64996.7486 312.0911 -64774.7578 -64774.5454 310.8535 -253.3833 -237.7407 460323.4259 -16.6021 -17.5410 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 748000 PRESSURE: 748050 -121.445 -16.5939 -44.5905 -16.5939 22.2362 531.314 -44.5905 531.314 308.06 GPRESSURE: 748050 -44.5165 106.045 -81.1551 -84.8121 77.0656 488.152 45.1923 533.821 265.969 PRESSAVG: 748050 -79.4286 -9.42742 -32.0252 -9.42742 6.70946 -27.2214 -32.0252 -27.2214 18.4344 GPRESSAVG: 748050 -73.8634 13.8628 -37.6449 -3.44063 12.5207 -21.1399 -22.0229 -35.5674 13.0531 ENERGY: 748050 2887.8240 12381.8658 6578.5477 248.7032 -120683.0667 1364.4339 0.0000 0.0000 32082.5682 -65139.1239 312.4152 -64915.7677 -64919.7787 311.0912 69.6172 99.5061 459475.5807 -18.0949 -16.0965 PRESSURE: 748100 -172.014 134.9 19.1612 134.9 -95.2371 181.257 19.1612 181.257 51.867 GPRESSURE: 748100 -219.968 -61.0283 -157.743 57.687 -61.8993 108.398 -81.7041 216.577 140.383 PRESSAVG: 748100 -2.17185 85.2489 16.778 85.2489 8.05578 -6.47285 16.778 -6.47285 70.143 GPRESSAVG: 748100 -4.93704 70.9045 8.80975 79.4315 5.50575 -1.91729 22.7418 -15.0663 73.2403 ENERGY: 748100 2867.8677 12498.5884 6540.6906 282.5354 -120562.1470 1166.2357 0.0000 0.0000 31932.5111 -65273.7180 310.9540 -65049.3266 -65058.1320 310.7649 -71.7947 -47.1616 459779.2546 25.3423 24.6030 PRESSURE: 748150 66.0776 -204.442 -148.826 -204.442 156.01 -72.6376 -148.826 -72.6376 -260.45 GPRESSURE: 748150 0.34556 78.5593 -146.796 -199.764 94.0461 8.33294 -169.401 102.785 -130.538 PRESSAVG: 748150 -12.6901 25.5438 -33.3996 25.5438 -0.431901 -65.8629 -33.3996 -65.8629 -52.423 GPRESSAVG: 748150 -9.05306 28.0029 -32.413 27.857 -3.34454 -79.1925 -48.4176 -45.8076 -53.713 ENERGY: 748150 2835.8812 12454.7043 6566.2152 267.5413 -120668.9336 1293.8806 0.0000 0.0000 31951.9667 -65298.7444 311.1435 -65072.2395 -65088.0888 310.7986 -12.7874 -12.0487 459143.0545 -21.8484 -22.0369 PRESSURE: 748200 99.0137 46.988 -129.647 46.988 -257.11 -133.459 -129.647 -133.459 102.691 GPRESSURE: 748200 64.2588 132.517 -57.2045 25.3367 -195.897 -134.002 -6.78342 -170.572 175.188 PRESSAVG: 748200 71.1989 18.9904 -7.4114 18.9904 18.6792 -111.074 -7.4114 -111.074 75.3513 GPRESSAVG: 748200 63.8672 15.6469 0.162448 24.507 22.4441 -107.378 6.70873 -123.06 80.0415 ENERGY: 748200 2912.1266 12418.8265 6523.3819 256.1491 -120671.9844 1291.2873 0.0000 0.0000 31835.6605 -65434.5525 310.0109 -65211.6312 -65215.4979 310.7376 -18.4683 14.5165 459599.2195 55.0765 55.4509 PRESSURE: 748250 -237.714 -62.0391 -171.531 -62.0391 32.0004 -36.5612 -171.531 -36.5612 -110.647 GPRESSURE: 748250 -197.144 -94.1048 -112.73 -26.2775 34.0159 11.1441 -128.987 91.9545 -83.6043 PRESSAVG: 748250 46.4399 67.5229 33.7179 67.5229 -29.4063 -93.4096 33.7179 -93.4096 3.55591 GPRESSAVG: 748250 48.2267 58.99 27.7006 56.9673 -38.0502 -96.7327 34.0911 -86.1917 7.07874 ENERGY: 748250 2894.2451 12454.4592 6518.8128 245.7452 -120593.6523 1392.2911 0.0000 0.0000 31707.9348 -65380.1641 308.7671 -65157.8620 -65160.8451 310.1178 -105.4535 -82.2441 459721.4906 6.8632 5.7518 PRESSURE: 748300 7.21639 30.4719 -189.05 30.4719 336.188 -66.3098 -189.05 -66.3098 -83.3513 GPRESSURE: 748300 -14.2374 46.1125 -122.46 -45.766 376.46 -155.836 -208.171 5.67191 -35.9437 PRESSAVG: 748300 -31.4269 -36.2382 36.3548 -36.2382 -22.9303 -20.5696 36.3548 -20.5696 74.2452 GPRESSAVG: 748300 -33.2853 -36.5872 37.4987 -25.0965 -15.0634 -22.8201 34.2877 -20.8915 69.7139 ENERGY: 748300 2908.7244 12440.4388 6501.9419 257.9763 -120827.1428 1380.4323 0.0000 0.0000 32026.9634 -65310.6657 311.8738 -65083.6195 -65104.1761 311.0633 86.6844 108.7595 458383.8000 6.6293 7.1218 PRESSURE: 748350 45.0537 79.7514 122.184 79.7514 -128.013 -70.7692 122.184 -70.7692 -186.733 GPRESSURE: 748350 23.3068 119.82 17.2209 98.5286 -231.928 3.72118 175.217 5.57788 -25.9759 PRESSAVG: 748350 -50.6291 9.21653 24.0695 9.21653 -67.4425 -119.836 24.0695 -119.836 -63.9229 GPRESSAVG: 748350 -50.7737 12.841 36.9088 -3.69059 -71.6616 -123.526 27.152 -130.948 -58.9985 ENERGY: 748350 2950.2832 12471.1809 6538.9366 262.7368 -120601.6278 1142.5318 0.0000 0.0000 31898.6226 -65337.3359 310.6240 -65115.4748 -65113.0096 310.9769 -89.8975 -78.1990 458610.8723 -60.6648 -60.4779 PRESSURE: 748400 248.634 -169.852 -170.626 -169.852 264.244 -182.677 -170.626 -182.677 360.72 GPRESSURE: 748400 377.163 -187.17 -207.66 -112.641 325.008 -186.472 -249.816 -288.333 283.081 PRESSAVG: 748400 109.764 128.088 -79.6032 128.088 161.259 -158.999 -79.6032 -158.999 71.0811 GPRESSAVG: 748400 107.998 129.489 -73.9999 142.461 167.694 -160.642 -79.0085 -155.668 65.0131 ENERGY: 748400 2933.6829 12402.3547 6457.1265 264.3063 -121136.8928 1637.8603 0.0000 0.0000 32146.0655 -65295.4965 313.0336 -65075.6033 -65068.9083 311.6842 291.1993 328.4174 457178.6497 114.0349 113.5682 PRESSURE: 748450 301.367 23.4607 180.157 23.4607 -222.535 -150.276 180.157 -150.276 -289.685 GPRESSURE: 748450 398.221 46.044 185.465 -21.3285 -341.374 -94.0409 197.139 -163.68 -204.882 PRESSAVG: 748450 22.8901 39.4419 64.1679 39.4419 35.2467 -3.92295 64.1679 -3.92295 12.3556 GPRESSAVG: 748450 22.3349 31.3923 51.6551 36.203 35.5033 3.34406 68.7481 1.6031 4.77952 ENERGY: 748450 2957.6209 12413.6313 6542.2064 283.7333 -120534.4120 1250.1968 0.0000 0.0000 31759.2523 -65327.7710 309.2668 -65105.7222 -65106.0527 311.0255 -70.2842 -49.3449 459484.6494 23.4974 20.8726 PRESSURE: 748500 -72.0442 -34.256 -44.8504 -34.256 97.778 133.551 -44.8504 133.551 527.03 GPRESSURE: 748500 104.911 10.33 91.81 -14.2578 -22.2114 239.302 -121.8 8.7483 578.754 PRESSAVG: 748500 45.9746 111.971 39.947 111.971 54.253 -1.50867 39.947 -1.50867 10.0275 GPRESSAVG: 748500 55.8237 120.878 48.8232 106.766 39.4372 10.0656 42.1688 -7.01348 21.5717 TIMING: 748500 CPU: 6981.44, 0.0286511/step Wall: 6981.44, 0.0286511/step, 0.0278552 hours remaining, 81661 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: 748500 2792.8658 12444.0248 6536.4256 257.9436 -120626.1175 1242.6508 0.0000 0.0000 32028.4348 -65323.7721 311.8881 -65103.5290 -65095.6723 310.8482 184.2545 220.4846 459868.3583 36.7517 38.9442 PRESSURE: 748550 -279.387 174.768 37.4384 174.768 -301.397 -156.892 37.4384 -156.892 -72.5286 GPRESSURE: 748550 -339.711 87.1052 -34.2331 235.011 -170.318 -210.16 87.6243 -49.1049 -86.0265 PRESSAVG: 748550 -17.569 20.0394 -95.8757 20.0394 -95.0159 24.0313 -95.8757 24.0313 52.918 GPRESSAVG: 748550 -30.007 20.3876 -96.3099 23.0341 -80.3835 23.9809 -109.185 13.4885 42.9871 ENERGY: 748550 2919.1245 12482.3911 6520.2277 264.9873 -120721.3292 1339.6927 0.0000 0.0000 31819.3895 -65375.5164 309.8525 -65151.5053 -65159.2309 311.2556 -217.7709 -198.6852 460346.3114 -19.8890 -22.4678 PRESSURE: 748600 231.11 -17.8631 -71.1688 -17.8631 466.872 318.548 -71.1688 318.548 165.039 GPRESSURE: 748600 198.076 -117.003 95.2867 14.057 529.675 285.655 -142.39 204.646 157.227 PRESSAVG: 748600 41.736 149.909 -25.8411 149.909 85.7468 -64.9457 -25.8411 -64.9457 -3.94859 GPRESSAVG: 748600 39.3619 144.583 -19.9068 156.998 92.9179 -73.5163 -15.4249 -53.8112 -0.106919 ENERGY: 748600 2870.1607 12309.9785 6541.1245 274.5892 -120843.5268 1571.3252 0.0000 0.0000 31908.6948 -65367.6538 310.7221 -65143.2558 -65150.7794 310.5570 287.6739 294.9926 458971.4277 41.1781 44.0576 PRESSURE: 748650 -387.68 92.9828 199.091 92.9828 -90.6667 -122.779 199.091 -122.779 -81.5436 GPRESSURE: 748650 -337.154 173.388 105.499 135.221 -102.869 63.9399 199.037 -152.176 -89.8218 PRESSAVG: 748650 -22.6414 34.0946 69.5652 34.0946 42.4696 110.569 69.5652 110.569 96.3391 GPRESSAVG: 748650 -19.9597 37.8032 70.8958 31.3206 27.4482 114.755 67.8784 108.489 101.158 ENERGY: 748650 2946.2479 12549.7519 6487.6382 260.5022 -120636.3755 1143.4340 0.0000 0.0000 32022.5186 -65226.2828 311.8305 -65004.6108 -65003.4668 311.2037 -186.6299 -176.6149 459719.2319 38.7224 36.2154 PRESSURE: 748700 -94.7063 334.431 -173.015 334.431 -245.764 302.351 -173.015 302.351 130.773 GPRESSURE: 748700 -186.489 293.998 -228.653 228.288 -22.5832 300.794 -99.5053 345.006 41.2344 PRESSAVG: 748700 19.5011 69.1162 -36.3971 69.1162 -5.2692 62.2496 -36.3971 62.2496 44.0124 GPRESSAVG: 748700 21.1428 68.7569 -58.0025 65.916 4.13718 57.6545 -35.0019 62.47 41.3582 ENERGY: 748700 2846.9687 12450.7027 6554.8230 248.4265 -120747.5650 1260.9732 0.0000 0.0000 32128.0840 -65257.5869 312.8585 -65036.3560 -65029.5440 311.0440 -69.8992 -55.9460 458990.4147 19.4148 22.2127 PRESSURE: 748750 -75.3992 119.886 134.954 119.886 171.912 -62.4634 134.954 -62.4634 115.364 GPRESSURE: 748750 -16.6133 61.2318 126.932 175.275 202.116 61.0305 104.97 -74.4743 137.341 PRESSAVG: 748750 -31.1439 151.469 -24.12 151.469 81.9539 44.1245 -24.12 44.1245 -48.0038 GPRESSAVG: 748750 -36.0555 138.32 -26.391 167.237 86.8876 48.1367 -14.1159 34.2375 -45.5658 ENERGY: 748750 2915.2790 12551.1456 6561.4608 287.4378 -120994.9314 1418.3374 0.0000 0.0000 31995.2508 -65266.0199 311.5650 -65042.9172 -65042.8302 311.2929 70.6258 107.6148 457987.1289 0.9354 1.7554 PRESSURE: 748800 -695.154 -4.96083 -77.8492 -4.96083 -234.15 -188.848 -77.8492 -188.848 268.44 GPRESSURE: 748800 -584.965 15.3535 -189.203 165.126 -277.407 -237.734 -108.538 -62.8625 317.835 PRESSAVG: 748800 -62.1255 41.4142 -50.3256 41.4142 -36.5278 -35.8877 -50.3256 -35.8877 -9.55313 GPRESSAVG: 748800 -56.8715 57.6354 -42.8844 29.0043 -36.1673 -33.9779 -68.8942 -28.8373 -14.9951 ENERGY: 748800 2943.2366 12549.7720 6542.3988 271.2755 -120652.0051 1157.4298 0.0000 0.0000 31830.5744 -65357.3180 309.9614 -65134.0358 -65132.0106 310.7984 -220.2879 -181.5120 459452.9298 -36.0688 -36.0113 PRESSURE: 748850 -4.39965 198.322 53.0026 198.322 -10.9501 92.855 53.0026 92.855 -390.259 GPRESSURE: 748850 -69.3309 119.429 35.7158 67.2209 97.8843 200.351 29.629 -28.7661 -375.937 PRESSAVG: 748850 53.4694 122.54 -43.8693 122.54 40.8141 33.219 -43.8693 33.219 -52.3825 GPRESSAVG: 748850 48.1099 113.349 -48.135 121.109 37.8209 35.6198 -30.3114 38.1895 -50.6127 ENERGY: 748850 2820.2579 12456.0977 6506.5102 261.7746 -120865.3277 1423.9114 0.0000 0.0000 32048.7674 -65348.0085 312.0861 -65125.8857 -65120.8852 310.3444 -135.2029 -115.7946 459563.6287 13.9670 11.7727 PRESSURE: 748900 63.7654 103.898 97.3834 103.898 -50.3272 431.179 97.3834 431.179 432.356 GPRESSURE: 748900 142.326 133.482 63.8283 193.626 -27.4683 436.694 145.288 263.075 381.765 PRESSAVG: 748900 39.1364 164.073 27.1555 164.073 109.091 34.4523 27.1555 34.4523 96.6068 GPRESSAVG: 748900 35.4315 160.135 38.5505 172.857 110.296 38.4107 25.8566 37.4325 93.6675 ENERGY: 748900 2903.4444 12517.2942 6482.1599 269.8551 -120870.4517 1460.3020 0.0000 0.0000 31965.1183 -65272.2778 311.2715 -65049.4608 -65048.0284 311.1332 148.5981 165.5411 458801.1704 81.6115 79.7983 PRESSURE: 748950 -134.813 -196.176 -154.405 -196.176 -18.1489 47.9216 -154.405 47.9216 -172.59 GPRESSURE: 748950 -45.271 -163.076 -182.255 -204.398 1.65326 43.023 -122.43 -38.5607 -196.816 PRESSAVG: 748950 -19.6755 -43.1003 -6.89676 -43.1003 -10.4534 46.3422 -6.89676 46.3422 -163.311 GPRESSAVG: 748950 -18.0569 -48.0774 -11.0459 -50.6593 -15.6267 50.9699 -4.60265 36.8962 -158.753 ENERGY: 748950 2903.2790 12437.6476 6544.8007 277.6472 -120495.2738 1225.5497 0.0000 0.0000 31827.3464 -65279.0032 309.9299 -65054.8750 -65061.0610 310.4140 -108.5171 -80.1444 459278.6563 -64.4799 -64.1456 WRITING COORDINATES TO DCD FILE AT STEP 749000 WRITING COORDINATES TO RESTART FILE AT STEP 749000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 749000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 749000 -179.789 40.1779 -315.847 40.1779 350.679 25.574 -315.847 25.574 -372.012 GPRESSURE: 749000 -159.967 145.796 -112.282 -52.5445 286.697 -76.4432 -278.914 181.716 -224.224 PRESSAVG: 749000 0.960236 11.1962 -31.5152 11.1962 88.322 -98.8442 -31.5152 -98.8442 12.4975 GPRESSAVG: 749000 -3.24719 15.9563 -28.968 7.0384 89.0173 -91.5818 -34.4353 -97.2483 9.27706 TIMING: 749000 CPU: 6995.77, 0.0286664/step Wall: 6995.77, 0.0286664/step, 0.0238887 hours remaining, 81777 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: 749000 2902.0562 12486.3220 6490.9371 249.6216 -120791.5835 1471.4518 0.0000 0.0000 31910.4800 -65280.7148 310.7395 -65058.2913 -65058.5191 310.3665 -67.0406 -32.4980 458847.3253 33.9266 31.6824 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 749000 PRESSURE: 749050 49.5383 18.9032 -65.0906 18.9032 36.3227 117.945 -65.0906 117.945 -243.876 GPRESSURE: 749050 138.04 129.606 -164.087 -50.1133 65.5821 122.47 25.834 64.9292 -239.476 PRESSAVG: 749050 53.0663 89.2618 -29.6706 89.2618 60.4157 -9.2951 -29.6706 -9.2951 10.7454 GPRESSAVG: 749050 66.2415 87.5642 -33.436 96.9981 47.3905 -9.94111 -36.3248 -8.14118 10.2538 ENERGY: 749050 2904.0100 12421.4549 6536.9375 258.6042 -121089.6335 1619.1761 0.0000 0.0000 31982.0179 -65367.4329 311.4361 -65146.2730 -65140.5448 310.9055 -52.6716 -11.9511 459174.7642 41.4091 41.2953 PRESSURE: 749100 247.043 -103.68 183.134 -103.68 428.304 309.061 183.134 309.061 -24.8215 GPRESSURE: 749100 112.417 -191.306 284.63 16.0497 505.579 246.631 29.4571 305.558 57.4807 PRESSAVG: 749100 61.9765 -70.8681 76.3403 -70.8681 -16.1409 -38.5079 76.3403 -38.5079 53.3051 GPRESSAVG: 749100 51.0248 -71.7264 71.8405 -74.3669 -6.06861 -41.2729 78.7599 -38.6972 50.1329 ENERGY: 749100 2845.3097 12609.6724 6494.0768 263.8207 -120919.0047 1463.7729 0.0000 0.0000 31934.1555 -65308.1967 310.9700 -65085.5639 -65085.3282 310.8587 216.8417 225.1589 459929.4999 33.0469 31.6964 PRESSURE: 749150 19.1143 -159.497 7.67168 -159.497 -426.962 399.337 7.67168 399.337 237.252 GPRESSURE: 749150 89.8631 -22.8431 95.549 28.8476 -345.858 319.851 -76.033 343.558 243.802 PRESSAVG: 749150 -0.782607 97.452 -135.898 97.452 -20.6775 -22.3398 -135.898 -22.3398 -47.6241 GPRESSAVG: 749150 -0.781267 104.938 -136.778 89.3627 -24.5993 -13.1143 -132.641 -22.7226 -40.742 ENERGY: 749150 2996.0424 12584.6606 6451.2848 273.6426 -120698.0223 1340.8383 0.0000 0.0000 31905.6291 -65145.9245 310.6922 -64922.5938 -64924.7938 311.5689 -56.8653 -4.0641 460115.9216 -23.0281 -22.0409 PRESSURE: 749200 544.484 60.7311 122.83 60.7311 401.041 -12.2621 122.83 -12.2621 828.065 GPRESSURE: 749200 534.084 152.299 125.389 35.3121 541.66 31.0047 134.057 -60.8365 786.626 PRESSAVG: 749200 -7.22909 138.055 -34.7982 138.055 -9.23577 -4.86824 -34.7982 -4.86824 -31.8832 GPRESSAVG: 749200 0.422454 136.464 -42.1652 148.914 -7.78034 -14.6355 -41.0155 -3.05729 -36.4257 ENERGY: 749200 2869.4004 12524.1323 6536.8836 252.5940 -121121.9676 1558.2115 0.0000 0.0000 32028.9296 -65351.8163 311.8929 -65126.5749 -65133.8865 311.4546 591.1971 620.7903 458490.0627 -16.1160 -14.5945 PRESSURE: 749250 -156.852 -103.691 -83.4283 -103.691 -32.4586 -390.036 -83.4283 -390.036 -678.92 GPRESSURE: 749250 -176.306 -299.478 -140.549 77.1141 -34.3662 -300.355 -164.01 -360.543 -607.951 PRESSAVG: 749250 94.8524 -31.7035 -26.0976 -31.7035 -27.5793 103.386 -26.0976 103.386 -3.58609 GPRESSAVG: 749250 93.1556 -48.009 -12.362 -25.4306 -24.3205 119.194 -21.4961 100.413 -2.74229 ENERGY: 749250 2878.6972 12329.8327 6538.5784 253.5133 -120490.4204 1208.5020 0.0000 0.0000 31992.2973 -65288.9994 311.5362 -65067.3822 -65065.6429 310.9518 -289.4100 -272.8742 460098.4333 21.2290 22.0309 PRESSURE: 749300 -108.784 46.3072 261.684 46.3072 71.489 123.273 261.684 123.273 74.1936 GPRESSURE: 749300 16.767 91.0253 336.153 3.75986 -70.1215 61.0089 59.025 56.4982 85.4968 PRESSAVG: 749300 -27.4743 64.5415 65.5284 64.5415 98.0446 40.2626 65.5284 40.2626 -13.1567 GPRESSAVG: 749300 -29.096 79.1081 58.4535 58.1395 90.7118 41.1859 62.6759 38.1683 -10.7165 ENERGY: 749300 2857.9231 12517.2559 6534.9369 247.4571 -120549.1575 1243.4847 0.0000 0.0000 31851.5373 -65296.5625 310.1655 -65074.4381 -65074.4934 311.1536 12.2995 10.7141 459742.2981 19.1379 16.9664 PRESSURE: 749350 357.434 364.216 -95.1477 364.216 16.0066 -418.483 -95.1477 -418.483 708.427 GPRESSURE: 749350 425.17 270.16 -47.9596 276.017 41.5691 -383.357 -15.1461 -273.811 711.017 PRESSAVG: 749350 4.44331 126.907 -24.368 126.907 -33.3548 -92.4712 -24.368 -92.4712 23.9589 GPRESSAVG: 749350 0.792187 123.651 -23.8619 124.752 -35.1524 -85.4626 -25.9294 -87.1843 17.7128 ENERGY: 749350 2866.1744 12561.0492 6439.0561 266.4132 -120755.7135 1553.8833 0.0000 0.0000 31790.4707 -65278.6666 309.5708 -65055.0629 -65062.8853 310.3639 360.6226 392.5851 458887.1530 -1.6508 -5.5491 PRESSURE: 749400 -201.301 103.498 230.689 103.498 -139.86 82.1627 230.689 82.1627 -268.659 GPRESSURE: 749400 -166.824 -20.7981 115.392 215.106 -97.1557 89.3664 135.753 -12.0782 -263.09 PRESSAVG: 749400 14.5398 107.575 1.25186 107.575 83.8322 -5.82586 1.25186 -5.82586 85.1058 GPRESSAVG: 749400 13.8515 106.781 -0.190735 101.557 88.4706 -12.1089 9.1677 -4.14243 82.2164 ENERGY: 749400 2912.5669 12551.3664 6578.0675 250.8340 -120822.2288 1382.8483 0.0000 0.0000 31976.9253 -65169.6204 311.3865 -64947.1344 -64948.7790 311.2006 -203.2735 -175.6899 459489.8444 61.1593 61.5128 PRESSURE: 749450 248.784 -127.18 10.476 -127.18 332.239 146.312 10.476 146.312 -188.361 GPRESSURE: 749450 178.505 -84.9947 56.8841 -51.6009 353.475 166.817 89.6489 129.933 -104.997 PRESSAVG: 749450 -43.0982 14.9173 -46.2146 14.9173 35.965 39.5055 -46.2146 39.5055 -66.8965 GPRESSAVG: 749450 -50.3052 13.6868 -44.3248 15.8524 40.3464 32.7778 -44.3208 36.7938 -70.4571 ENERGY: 749450 2857.5843 12547.6037 6511.0971 268.0662 -120559.2602 1256.2225 0.0000 0.0000 31912.4351 -65206.2513 310.7585 -64983.2969 -64985.2930 310.4071 130.8873 142.3277 459356.1237 -24.6765 -26.8053 PRESSURE: 749500 57.6961 248.971 190.361 248.971 143.34 -115.353 190.361 -115.353 -53.3715 GPRESSURE: 749500 220.736 180.668 59.1127 183.385 65.0273 -56.8313 256.552 -203.263 -76.6578 PRESSAVG: 749500 -78.9609 -14.732 -2.80772 -14.732 104.014 27.1364 -2.80772 27.1364 -39.7485 GPRESSAVG: 749500 -83.2891 -11.3675 -0.31677 -13.3495 101.941 24.8198 4.64143 19.2165 -35.138 TIMING: 749500 CPU: 7009.86, 0.0281724/step Wall: 7009.86, 0.0281725/step, 0.0195642 hours remaining, 81695 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: 749500 2920.4184 12551.1372 6485.6684 264.1083 -120886.1318 1510.6860 0.0000 0.0000 31909.7936 -65244.3200 310.7328 -65020.2682 -65025.6968 310.9098 49.2215 69.7018 459581.8503 -4.8984 -5.4955 PRESSURE: 749550 275.382 232.63 -126.794 232.63 -400.467 58.0513 -126.794 58.0513 442.295 GPRESSURE: 749550 372.312 242.945 -201.535 98.6811 -308.265 65.3742 -195.116 86.4427 387.591 PRESSAVG: 749550 7.73606 13.9485 -56.6132 13.9485 -82.9988 59.6542 -56.6132 59.6542 -32.178 GPRESSAVG: 749550 16.3344 10.5024 -60.3097 9.16501 -81.8307 63.2704 -66.3527 57.1503 -35.8081 ENERGY: 749550 2854.7302 12502.2993 6503.0078 260.0283 -120794.5004 1384.7790 0.0000 0.0000 31903.7829 -65385.8729 310.6743 -65165.4585 -65159.5435 311.1536 105.7365 150.5458 459863.4189 -35.8136 -33.7682 PRESSURE: 749600 -47.1761 96.2302 -27.9926 96.2302 96.8814 -1.24343 -27.9926 -1.24343 -378.845 GPRESSURE: 749600 -5.45099 96.7259 20.1361 135.871 82.6352 71.3065 140.049 80.217 -399.016 PRESSAVG: 749600 -93.4956 -15.3954 10.0359 -15.3954 -2.63609 213.097 10.0359 213.097 63.1105 GPRESSAVG: 749600 -101.7 -12.5552 12.1103 -16.1605 1.73128 223.25 14.3305 216.162 62.9284 ENERGY: 749600 2951.6507 12514.9895 6485.6759 257.8845 -120916.2961 1512.1680 0.0000 0.0000 31784.5935 -65409.3339 309.5136 -65190.9586 -65179.2391 309.7807 -109.7132 -107.2773 459879.2962 -11.0070 -12.3468 PRESSURE: 749650 -327.997 210.457 -113.925 210.457 -312.323 -224.967 -113.925 -224.967 -207.541 GPRESSURE: 749650 -298.414 216.645 -244.513 293.048 -248.379 -251.835 -24.8063 -160.413 -220.095 PRESSAVG: 749650 54.2216 -80.0175 3.12076 -80.0175 -54.7962 -71.8007 3.12076 -71.8007 -59.83 GPRESSAVG: 749650 53.6582 -76.3457 3.26905 -72.9638 -55.3207 -89.8159 -3.70424 -63.8482 -62.5986 ENERGY: 749650 2916.7417 12388.8206 6546.9730 279.3895 -120483.2932 1133.0157 0.0000 0.0000 31658.5599 -65559.7928 308.2863 -65337.2862 -65343.5755 309.2989 -282.6204 -255.6292 459784.4355 -20.1349 -21.4204 PRESSURE: 749700 409.143 306.444 108.381 306.444 34.2789 199.611 108.381 199.611 142.04 GPRESSURE: 749700 498.963 267.591 41.3494 287.663 80.3698 36.5042 138.505 8.88627 46.6357 PRESSAVG: 749700 85.1465 142.798 -18.5116 142.798 36.9968 37.289 -18.5116 37.289 10.9785 GPRESSAVG: 749700 90.1772 146.725 -10.5157 137.537 37.0934 32.9923 -11.3296 25.102 4.03571 ENERGY: 749700 2881.6365 12547.3811 6465.5488 244.5587 -120821.3351 1516.3121 0.0000 0.0000 31673.2409 -65492.6569 308.4293 -65271.1223 -65275.4860 308.7305 195.1541 208.6563 458528.9992 44.3739 43.7688 PRESSURE: 749750 -207.34 124.412 -34.751 124.412 45.8894 -179.287 -34.751 -179.287 76.0243 GPRESSURE: 749750 -222.356 -40.7451 109.155 176.54 95.8955 -171.563 -88.2333 -44.7525 94.8022 PRESSAVG: 749750 -47.288 -56.6267 82.3962 -56.6267 -39.5017 -10.8215 82.3962 -10.8215 -21.5421 GPRESSAVG: 749750 -51.2667 -60.941 74.8366 -45.1935 -30.4012 -12.6404 77.0715 2.79838 -18.4981 ENERGY: 749750 2896.6075 12512.0218 6473.9569 264.9440 -120497.0794 1255.0254 0.0000 0.0000 31567.7615 -65526.7622 307.4021 -65301.0004 -65317.2982 309.2971 -28.4755 -10.5528 458622.8307 -36.1106 -33.3887 PRESSURE: 749800 -199.283 159.981 -13.3979 159.981 -392.473 232.526 -13.3979 232.526 199.083 GPRESSURE: 749800 -189.533 -12.7355 97.4761 87.317 -241.886 201.626 -71.6755 132.746 169.253 PRESSAVG: 749800 6.88453 70.9974 -9.88889 70.9974 6.24746 132.449 -9.88889 132.449 51.6672 GPRESSAVG: 749800 9.67356 72.8742 -13.375 54.7634 11.3219 131.171 7.45621 131.243 46.9598 ENERGY: 749800 2874.5881 12278.2402 6513.3104 262.5224 -120556.9234 1251.1454 0.0000 0.0000 31844.8460 -65532.2709 310.1003 -65314.5792 -65301.8513 308.6732 -130.8912 -87.3886 459635.3007 21.5997 22.6518 PRESSURE: 749850 -272.529 -97.6214 117.164 -97.6214 246.32 125.248 117.164 125.248 -223.654 GPRESSURE: 749850 -80.8251 -65.9072 60.0374 -243.154 175.142 176.698 4.44865 118.85 -304.403 PRESSAVG: 749850 78.151 80.8537 -12.2063 80.8537 25.6511 106.344 -12.2063 106.344 73.6961 GPRESSAVG: 749850 76.6537 89.4562 -14.0004 77.0831 24.3483 102.625 -24.2125 109.227 77.6901 ENERGY: 749850 2926.1799 12455.7702 6569.1034 263.7327 -120726.9447 1372.5567 0.0000 0.0000 31734.5079 -65405.0940 309.0259 -65184.0276 -65183.5980 310.5073 -83.2877 -70.0285 458946.4167 59.1660 59.5640 PRESSURE: 749900 -86.4173 -5.52065 -94.2174 -5.52065 79.4037 -130.189 -94.2174 -130.189 144.584 GPRESSURE: 749900 -114.682 -27.1638 -32.3703 -116.545 55.1079 -132.008 -207.744 -188.397 254.962 PRESSAVG: 749900 -41.7716 -27.7842 114.448 -27.7842 -30.4328 53.7172 114.448 53.7172 -3.91939 GPRESSAVG: 749900 -36.1807 -30.8337 116.039 -28.5368 -33.5821 59.1236 117.967 55.0922 0.423491 ENERGY: 749900 2924.9449 12350.2024 6536.1831 246.8891 -120633.8779 1324.8600 0.0000 0.0000 31822.7214 -65428.0770 309.8849 -65210.9945 -65194.8003 310.2377 45.8568 65.1293 458635.4985 -25.3746 -23.1131 PRESSURE: 749950 81.9075 42.6397 -25.7111 42.6397 -317.158 231.5 -25.7111 231.5 167.707 GPRESSURE: 749950 -5.37379 137.064 -70.6461 55.683 -66.0303 63.4938 -149.577 218.08 136.361 PRESSAVG: 749950 7.68332 33.3566 -17.3509 33.3566 131.513 90.3895 -17.3509 90.3895 -65.0172 GPRESSAVG: 749950 2.2392 42.9497 -6.67075 31.9517 132.234 89.7695 -28.2559 86.4365 -55.1914 ENERGY: 749950 2847.7127 12473.8643 6539.0487 245.4006 -120611.5380 1163.4601 0.0000 0.0000 31841.5519 -65500.4997 310.0683 -65279.0312 -65281.0721 309.6464 -22.5142 21.6523 458745.6032 24.7262 26.4271 WRITING COORDINATES TO DCD FILE AT STEP 750000 WRITING COORDINATES TO RESTART FILE AT STEP 750000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 750000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 750000 -261.089 -164.453 50.6629 -164.453 -301.087 -232.419 50.6629 -232.419 -100.87 GPRESSURE: 750000 -235.601 -36.9977 -4.23921 -266.049 -294.225 -93.7008 59.3934 -162.947 -25.8872 PRESSAVG: 750000 21.677 101.22 -42.8437 101.22 54.9944 16.6005 -42.8437 16.6005 38.131 GPRESSAVG: 750000 25.027 97.2018 -72.0822 104.663 57.2369 17.9878 -30.1638 22.0508 35.6748 TIMING: 750000 CPU: 7023.96, 0.0282012/step Wall: 7023.96, 0.0282012/step, 0.0156673 hours remaining, 81769 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: 750000 2808.6744 12273.6767 6566.5039 267.3010 -120541.4781 1131.3029 0.0000 0.0000 31868.1237 -65625.8954 310.3270 -65409.3970 -65393.1926 309.2712 -221.0155 -185.2378 458831.4519 38.2675 39.3129 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 750000 PRESSURE: 750050 -16.9318 451.579 -64.7581 451.579 341.043 104.897 -64.7581 104.897 390.437 GPRESSURE: 750050 -1.06816 330.56 6.29957 337.12 308.545 111.409 -53.4992 137.826 464.373 PRESSAVG: 750050 79.0331 35.4772 92.3549 35.4772 4.03036 67.2387 92.3549 67.2387 87.2557 GPRESSAVG: 750050 85.5948 26.0886 104.011 25.5059 0.746325 72.9027 99.0036 67.3041 86.0636 ENERGY: 750050 2820.8156 12437.0341 6574.2122 253.3488 -120929.9141 1416.2468 0.0000 0.0000 31728.3627 -65699.8939 308.9660 -65477.7242 -65483.8987 308.3270 238.1829 257.2831 458677.9637 56.7730 57.4683 PRESSURE: 750100 424.689 -22.1458 62.7768 -22.1458 -77.6256 127.57 62.7768 127.57 440.402 GPRESSURE: 750100 522.765 -42.4534 18.8217 66.7721 -21.8755 102.183 -74.3097 92.1321 407.305 PRESSAVG: 750100 82.6738 5.32215 17.1244 5.32215 132.055 66.0756 17.1244 66.0756 -16.5663 GPRESSAVG: 750100 77.7943 9.22197 21.8035 10.9761 135.48 62.8308 5.65448 66.2313 -18.5356 ENERGY: 750100 2862.9158 12326.0610 6524.9491 261.2334 -121304.1569 1792.8432 0.0000 0.0000 31779.1669 -65756.9875 309.4608 -65539.5490 -65530.3767 309.1685 262.4885 302.7314 457994.3619 66.0543 64.9130 PRESSURE: 750150 -301.405 -91.525 173.475 -91.525 86.5578 173.323 173.475 173.323 -429.406 GPRESSURE: 750150 -308.717 -58.1902 271.579 -156.671 52.2442 132.512 16.6743 -1.2789 -346.454 PRESSAVG: 750150 80.4498 17.222 -82.4914 17.222 -30.1383 91.657 -82.4914 91.657 -15.3232 GPRESSAVG: 750150 79.2087 25.1106 -94.7704 18.4709 -25.4957 86.057 -77.2461 86.8049 -16.794 ENERGY: 750150 2962.2385 12315.7946 6549.4900 245.0534 -120687.7531 1249.0711 0.0000 0.0000 31695.7968 -65670.3088 308.6489 -65447.6071 -65461.0749 309.2521 -214.7509 -200.9758 459664.5754 11.6628 12.3063 PRESSURE: 750200 212.885 126.313 -183.557 126.313 214.936 130.76 -183.557 130.76 159.827 GPRESSURE: 750200 164.172 2.12602 -250.538 77.2429 292.495 246.569 -97.3225 -12.0054 218.911 PRESSAVG: 750200 41.681 -43.0258 -26.6441 -43.0258 -26.7184 84.978 -26.6441 84.978 -4.89078 GPRESSAVG: 750200 40.3062 -41.4213 -19.9737 -50.4228 -29.8546 86.5887 -10.2037 79.4522 -1.16111 ENERGY: 750200 2844.0468 12395.7499 6525.0842 265.3967 -121120.0971 1590.3014 0.0000 0.0000 31787.6575 -65711.8606 309.5435 -65491.9550 -65491.2632 309.4695 195.8824 225.1926 458665.0955 3.3572 3.0968 PRESSURE: 750250 -605.083 226.314 61.4796 226.314 193.5 52.1444 61.4796 52.1444 107.667 GPRESSURE: 750250 -534.738 254.463 145.433 165.828 161.202 -98.2489 -37.3639 109.484 101.557 PRESSAVG: 750250 -110.17 -1.17313 -83.391 -1.17313 6.67861 33.8795 -83.391 33.8795 -17.2788 GPRESSAVG: 750250 -120.016 -7.55009 -87.2749 5.52701 7.01096 45.1888 -104.121 20.1929 -12.2417 ENERGY: 750250 2809.0712 12486.8832 6526.3781 248.0110 -120579.6477 1234.5030 0.0000 0.0000 31556.0939 -65718.7073 307.2885 -65496.2820 -65506.1632 308.6541 -101.3053 -90.6596 460317.7874 -40.2568 -41.7490 PRESSURE: 750300 -483.342 -269.419 88.7867 -269.419 -165.741 82.7512 88.7867 82.7512 -445.699 GPRESSURE: 750300 -399.669 -277.667 201.093 -179.926 -187.695 42.202 18.0561 -29.653 -483.037 PRESSAVG: 750300 61.6333 58.363 -4.62403 58.363 -71.759 -36.7824 -4.62403 -36.7824 -28.4239 GPRESSAVG: 750300 74.1773 61.2464 3.47595 62.8675 -78.7956 -36.0946 -6.39335 -21.7452 -31.5607 ENERGY: 750300 2895.5215 12433.9572 6475.8328 263.1921 -120897.6184 1393.2392 0.0000 0.0000 31797.8246 -65638.0510 309.6425 -65419.4108 -65412.2132 308.8331 -364.9271 -356.8001 457882.0193 -12.8499 -12.0597 PRESSURE: 750350 240.566 85.6566 -266.942 85.6566 237.927 206.754 -266.942 206.754 144.455 GPRESSURE: 750350 229.152 117.783 -162.834 17.9686 291.642 176.565 -411.18 142.359 178.764 PRESSAVG: 750350 18.9627 42.0127 -70.6109 42.0127 37.7938 104.819 -70.6109 104.819 -14.6196 GPRESSAVG: 750350 15.4534 36.7516 -72.943 34.2654 38.2601 102.655 -70.6201 83.5745 -12.3615 ENERGY: 750350 2886.5829 12272.0826 6533.6196 236.5195 -120745.9899 1578.5251 0.0000 0.0000 31647.8745 -65590.7858 308.1823 -65369.3633 -65371.8278 309.1132 207.6495 233.1858 457919.5925 14.0456 13.7840 LDB: TIME 7041.46 LOAD: AVG 2.57629 MAX 2.7356 PROXIES: TOTAL 426 MAXPE 7 MAXPATCH 8 None 0.655366 LDB: TIME 7041.46 LOAD: AVG 2.57629 MAX 2.62692 PROXIES: TOTAL 446 MAXPE 9 MAXPATCH 9 Refine 0.655366 PRESSURE: 750400 -208.628 56.75 25.0672 56.75 42.2901 166.294 25.0672 166.294 -358.844 GPRESSURE: 750400 -181.04 55.8453 52.3711 112.801 64.8401 57.3166 3.27958 17.492 -298.389 PRESSAVG: 750400 21.594 71.1376 -48.4945 71.1376 85.5809 71.2483 -48.4945 71.2483 42.6278 GPRESSAVG: 750400 20.9953 76.3557 -46.5427 65.085 89.9172 60.7125 -51.2803 77.7923 37.9608 ENERGY: 750400 2844.7756 12479.7243 6477.1389 277.0705 -120853.3577 1193.1309 0.0000 0.0000 32014.2379 -65567.2797 311.7499 -65348.2298 -65341.8790 309.3141 -175.0608 -138.1963 459704.1668 49.9342 49.6244 PRESSURE: 750450 -86.4359 161.082 -81.6222 161.082 211.623 86.6349 -81.6222 86.6349 -532.838 GPRESSURE: 750450 26.7658 71.4705 -129.979 196.496 202.933 177.68 -125.709 2.88197 -522.434 PRESSAVG: 750450 -61.8987 -30.1485 7.60804 -30.1485 -78.2761 98.4673 7.60804 98.4673 -129.045 GPRESSAVG: 750450 -66.7058 -41.041 4.42349 -23.8461 -82.1255 100.755 16.7575 102.223 -120.923 ENERGY: 750450 2894.8840 12346.0271 6554.9832 254.1930 -120712.5345 1337.0308 0.0000 0.0000 31839.8270 -65485.5894 310.0515 -65261.4217 -65272.9230 310.0018 -135.8836 -97.5786 460352.6548 -89.7401 -89.9182 PRESSURE: 750500 149.397 86.8208 25.5109 86.8208 150.64 -108.242 25.5109 -108.242 -7.84367 GPRESSURE: 750500 323.176 42.6541 -33.0768 91.6648 174.597 -68.3851 -69.675 -35.0035 -151.482 PRESSAVG: 750500 -14.7572 -15.9847 197.215 -15.9847 -69.5064 -70.0136 197.215 -70.0136 20.1843 GPRESSAVG: 750500 -9.92244 -10.1302 197.856 -10.6284 -67.2423 -70.3605 192.694 -71.9358 16.413 TIMING: 750500 CPU: 7038.14, 0.0283519/step Wall: 7038.14, 0.0283519/step, 0.0118133 hours remaining, 81692 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: 750500 2897.7444 12406.1153 6504.4758 260.3102 -120729.0516 1370.1068 0.0000 0.0000 31867.3425 -65422.9566 310.3194 -65201.4900 -65200.9899 309.6553 97.3978 115.4304 460146.7204 -21.3598 -20.2506 PRESSURE: 750550 209.449 102.01 150.929 102.01 -38.9624 0.592075 150.929 0.592075 -478.779 GPRESSURE: 750550 209.727 184.752 76.4505 161.439 -43.8805 39.0308 155.404 20.2767 -453.547 PRESSAVG: 750550 41.4821 33.5221 -0.14789 33.5221 62.0648 19.6002 -0.14789 19.6002 -91.2228 GPRESSAVG: 750550 29.6991 35.287 -6.80636 30.6536 58.4655 26.2765 -1.30812 14.8929 -84.1921 ENERGY: 750550 2860.9086 12608.8069 6533.2376 266.7218 -120910.4475 1584.3677 0.0000 0.0000 31885.9398 -65170.4652 310.5005 -64944.7005 -64962.2883 310.9884 -102.7640 -95.9002 461213.6956 4.1080 1.3242 PRESSURE: 750600 -299.897 -104.187 -199.222 -104.187 -475.589 -130.763 -199.222 -130.763 -273.277 GPRESSURE: 750600 -340.459 -26.2861 -99.2778 -162.282 -442.01 -143.575 -117.051 -96.2248 -133.4 PRESSAVG: 750600 38.8974 -4.09298 -16.2877 -4.09298 23.3285 -169.629 -16.2877 -169.629 12.2325 GPRESSAVG: 750600 41.5968 -4.74577 -6.60646 0.104443 29.4128 -174.782 -9.25134 -173.221 10.4005 ENERGY: 750600 2914.4542 12439.5794 6545.4279 264.9445 -120728.8125 1477.6488 0.0000 0.0000 32065.5140 -65021.2435 312.2492 -64798.2049 -64803.5945 311.6797 -349.5880 -305.2895 462009.8617 24.8195 27.1367 PRESSURE: 750650 -237.376 -11.4633 -70.703 -11.4633 689.824 219.827 -70.703 219.827 703.577 GPRESSURE: 750650 -8.13369 -39.4189 -40.8286 1.39083 714.534 266.843 -42.521 327.739 564.169 PRESSAVG: 750650 15.2685 75.4858 66.8265 75.4858 -38.5695 -35.4075 66.8265 -35.4075 -72.1883 GPRESSAVG: 750650 18.376 78.681 65.3567 83.5821 -42.4996 -29.2637 65.9359 -27.842 -79.4229 ENERGY: 750650 2864.4618 12524.9621 6506.7152 267.8343 -120777.2632 1493.9735 0.0000 0.0000 32035.3703 -65083.9461 311.9556 -64860.3248 -64865.0776 311.6621 385.3413 423.5231 460281.2507 -31.8298 -34.5155 PRESSURE: 750700 439.265 -41.2413 -325.217 -41.2413 108.782 -134.122 -325.217 -134.122 50.0877 GPRESSURE: 750700 404.228 -88.9098 -321.457 7.0135 91.3764 -30.6365 -322.83 -136.966 74.5031 PRESSAVG: 750700 45.3409 -117.697 -34.6186 -117.697 59.9823 -69.3934 -34.6186 -69.3934 4.75709 GPRESSAVG: 750700 36.539 -111.256 -33.9961 -134.451 61.3328 -72.0436 -35.0829 -66.9487 5.81349 ENERGY: 750700 2878.7905 12490.1736 6513.7368 237.5508 -120719.9507 1489.3323 0.0000 0.0000 31940.4038 -65169.9628 311.0309 -64947.5789 -64948.6956 311.1315 199.3783 190.0357 461168.7138 36.6934 34.5618 PRESSURE: 750750 -101.698 150.028 -32.079 150.028 -476.986 87.3019 -32.079 87.3019 -203.62 GPRESSURE: 750750 -32.1132 183.14 17.8898 200.387 -508.548 111.87 -138.859 140.151 -191.247 PRESSAVG: 750750 -25.4527 36.1568 -60.0596 36.1568 7.93414 -72.7739 -60.0596 -72.7739 34.9099 GPRESSAVG: 750750 -26.185 37.3543 -69.4509 41.5459 7.49181 -69.2315 -51.652 -78.6393 35.2711 ENERGY: 750750 2843.9463 12456.1319 6564.0975 254.9434 -120725.9952 1362.5126 0.0000 0.0000 32045.7914 -65198.5721 312.0571 -64977.3415 -64978.1316 311.0771 -260.7680 -243.9695 460412.4408 5.7971 5.5260 PRESSURE: 750800 -358.247 -240.499 393.829 -240.499 -245.863 -377.82 393.829 -377.82 -325.791 GPRESSURE: 750800 -240.905 -182.217 333.866 -233.346 -227.74 -426.414 331.787 -71.397 -376.396 PRESSAVG: 750800 9.28364 126.27 -28.0505 126.27 -82.8445 -84.2939 -28.0505 -84.2939 -77.003 GPRESSAVG: 750800 16.0118 113.774 -31.6176 127.649 -80.6676 -83.1017 -27.2114 -82.9181 -80.8958 ENERGY: 750800 2797.7097 12398.6901 6542.1974 248.7126 -120481.4036 1326.1617 0.0000 0.0000 31786.0584 -65381.8738 309.5279 -65166.9584 -65143.2636 310.0343 -309.9670 -281.6806 461062.1630 -50.1879 -48.5172 PRESSURE: 750850 267.828 46.733 -47.0881 46.733 433.316 165.312 -47.0881 165.312 303.547 GPRESSURE: 750850 319.585 -32.5031 -19.2381 9.04505 445.795 92.0694 -162.216 195.278 299.886 PRESSAVG: 750850 50.4151 13.1705 4.93428 13.1705 -26.4668 -76.6926 4.93428 -76.6926 54.2932 GPRESSAVG: 750850 43.3763 28.4938 14.0286 2.04573 -27.7773 -86.0401 4.11244 -81.3522 54.0615 ENERGY: 750850 2874.4967 12526.7077 6535.1551 268.7417 -120910.2807 1583.6099 0.0000 0.0000 31809.6319 -65311.9378 309.7574 -65086.9511 -65103.1359 309.7846 334.8968 355.0888 460295.3030 26.0805 23.2201 PRESSURE: 750900 -145.562 239.536 -2.58632 239.536 262.751 -237.112 -2.58632 -237.112 -190.046 GPRESSURE: 750900 -18.2416 307.493 0.22363 157.093 97.4771 -225 -4.25592 -250.625 -106.115 PRESSAVG: 750900 54.5805 104.833 -36.5149 104.833 -3.27885 -47.1069 -36.5149 -47.1069 58.6614 GPRESSAVG: 750900 54.3181 93.0213 -34.4853 120.608 -13.8976 -41.1741 -41.4791 -43.0843 61.5867 ENERGY: 750900 2930.4999 12513.7138 6533.2055 269.0956 -120853.9029 1449.0424 0.0000 0.0000 31867.3550 -65290.9906 310.3195 -65069.7248 -65068.1016 310.5728 -24.2854 -8.9600 460492.7757 36.6543 34.0024 PRESSURE: 750950 167.064 264.076 -37.4073 264.076 15.1432 -19.9559 -37.4073 -19.9559 -482.242 GPRESSURE: 750950 177.346 164.441 -23.9277 314.491 52.3549 -63.2802 175.55 -68.7124 -418.651 PRESSAVG: 750950 -5.02183 41.1227 -48.0233 41.1227 20.4483 -136.599 -48.0233 -136.599 -43.8448 GPRESSAVG: 750950 -2.40873 44.4694 -41.8522 31.5529 25.8993 -131.859 -51.3027 -143.673 -47.6401 ENERGY: 750950 2862.0564 12478.9928 6535.8312 251.9446 -120809.9797 1437.1162 0.0000 0.0000 31917.0221 -65327.0164 310.8032 -65107.1159 -65098.4606 309.8775 -100.0118 -62.9833 460617.1738 -9.4728 -8.0498 PRESSURE: 751000 -363.026 8.92728 150.024 8.92728 19.1557 81.6215 150.024 81.6215 -161.084 GPRESSURE: 751000 -336.412 56.2994 109.244 80.991 73.7056 -5.04416 145.563 135.835 -141.219 PRESSAVG: 751000 6.98601 65.2964 -41.4242 65.2964 9.30573 24.8823 -41.4242 24.8823 -103.385 GPRESSAVG: 751000 4.66495 60.5173 -38.2657 72.5517 12.7868 13.811 -50.5987 41.8111 -99.6394 TIMING: 751000 CPU: 7052.34, 0.0283978/step Wall: 7052.34, 0.0283978/step, 0.00788827 hours remaining, 81781 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: 751000 2857.2191 12382.4883 6515.4169 253.1161 -120734.6407 1501.0129 0.0000 0.0000 31852.9867 -65372.4006 310.1796 -65153.3297 -65143.6567 310.0819 -168.3180 -134.6418 460872.2850 -29.0309 -27.3959 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 751000 WRITING COORDINATES TO DCD FILE AT STEP 751000 WRITING COORDINATES TO RESTART FILE AT STEP 751000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 751000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 751050 -115.114 -51.1897 -20.7821 -51.1897 7.53057 362.257 -20.7821 362.257 280.79 GPRESSURE: 751050 -74.9988 -132.287 -144.396 40.0644 83.882 163.776 99.7567 408.515 235.273 PRESSAVG: 751050 -44.8328 35.1919 52.6074 35.1919 16.6457 -89.4034 52.6074 -89.4034 55.3485 GPRESSAVG: 751050 -42.1455 47.1432 40.2805 31.4631 18.2676 -84.2268 57.7903 -83.8502 52.3902 ENERGY: 751050 2854.2544 12450.9407 6491.2646 257.1308 -120771.8407 1521.9866 0.0000 0.0000 31841.3332 -65354.9304 310.0661 -65132.3294 -65134.0865 310.7717 57.7356 81.3854 461181.9928 9.0538 9.5041 PRESSURE: 751100 -654.725 -70.2558 -66.6994 -70.2558 -523.145 -44.1615 -66.6994 -44.1615 -101.027 GPRESSURE: 751100 -499.818 -88.0746 61.188 -144.383 -501.659 -165.773 8.75873 -134.902 -176.164 PRESSAVG: 751100 18.9532 85.3947 0.887563 85.3947 12.6007 47.1927 0.887563 47.1927 99.0514 GPRESSAVG: 751100 24.8878 86.8718 7.89174 84.1946 13.3843 46.3712 7.14336 42.0621 98.1971 ENERGY: 751100 2915.5000 12446.6586 6509.6197 256.1988 -120815.5420 1426.7545 0.0000 0.0000 31994.8854 -65265.9249 311.5614 -65046.5458 -65034.6547 310.2709 -426.2990 -392.5469 462301.4960 43.5351 45.4897 PRESSURE: 751150 236.887 140.073 -218.807 140.073 93.6679 123.539 -218.807 123.539 -95.2788 GPRESSURE: 751150 128.394 291.749 -155.351 150.256 158.801 176.702 -308.184 88.8371 -20.2484 PRESSAVG: 751150 -40.6017 11.0633 -72.956 11.0633 108.723 48.6985 -72.956 48.6985 20.5374 GPRESSAVG: 751150 -56.8592 15.1543 -68.1795 8.11729 106.676 51.2798 -79.0033 52.926 30.9686 ENERGY: 751150 2904.4227 12687.1766 6525.0777 245.8506 -121055.6731 1750.4111 0.0000 0.0000 31646.8238 -65295.9105 308.1720 -65072.6211 -65074.7965 310.3019 78.4252 88.9821 461260.3585 29.5531 26.9284 PRESSURE: 751200 264.861 502.841 269.646 502.841 317.605 -67.9761 269.646 -67.9761 163.18 GPRESSURE: 751200 401.656 664.652 146.316 379.645 392.85 -7.41561 249.426 -48.5648 50.2898 PRESSAVG: 751200 -16.5659 167.071 -29.5611 167.071 -18.2343 49.299 -29.5611 49.299 28.637 GPRESSAVG: 751200 -12.8347 154.86 -34.6358 172.289 -9.63864 54.518 -31.5812 51.0803 19.6903 ENERGY: 751200 2885.1728 12482.3051 6471.1371 254.4965 -120965.3280 1704.9501 0.0000 0.0000 31974.4656 -65192.8007 311.3626 -64970.8380 -64971.8905 310.2464 248.5488 281.5984 461116.9884 -2.0544 -0.9277 PRESSURE: 751250 159.45 201.978 7.32847 201.978 145.327 -236.759 7.32847 -236.759 69.0549 GPRESSURE: 751250 247.165 120.91 -72.638 276.638 140.54 -265.349 45.4224 -354.031 21.6219 PRESSAVG: 751250 119.804 86.6656 -5.12125 86.6656 -6.63464 -173.026 -5.12125 -173.026 25.9024 GPRESSAVG: 751250 120.881 99.0932 -17.7168 90.1532 -17.4584 -175.328 -6.36569 -181.605 24.0413 ENERGY: 751250 2900.8923 12369.6002 6483.6244 278.3354 -120498.5330 1275.4555 0.0000 0.0000 31892.7601 -65297.8651 310.5669 -65077.2416 -65071.9160 310.4587 124.6104 136.4423 461578.9321 46.3574 42.4880 PRESSURE: 751300 -205.612 -44.1899 4.82346 -44.1899 -535.752 -366.459 4.82346 -366.459 -50.0522 GPRESSURE: 751300 -95.7976 -9.41236 -18.6116 -93.7714 -663.256 -287.779 96.0959 -355.42 32.2525 PRESSAVG: 751300 -0.543359 9.81864 71.6419 9.81864 74.93 -83.4129 71.6419 -83.4129 -10.506 GPRESSAVG: 751300 -4.70796 3.29215 85.1213 8.23594 69.0183 -78.8516 71.1591 -80.0641 -9.63912 ENERGY: 751300 2877.7045 12407.9732 6503.3284 266.6774 -120552.1213 1306.0675 0.0000 0.0000 31945.0178 -65245.3527 311.0758 -65021.7338 -65033.0588 309.8831 -263.8055 -242.2671 461735.5658 21.2935 18.2237 PRESSURE: 751350 -175.481 -18.4827 88.8414 -18.4827 -300.118 -11.5973 88.8414 -11.5973 233.139 GPRESSURE: 751350 -258.871 59.117 107.506 42.0745 -5.51877 -198.83 117.385 83.9906 120.72 PRESSAVG: 751350 57.2018 -69.3815 80.1355 -69.3815 -59.7246 -143.708 80.1355 -143.708 60.976 GPRESSAVG: 751350 59.6407 -60.1077 74.4834 -78.5917 -46.2572 -157.691 84.5813 -139.207 49.9666 ENERGY: 751350 2842.0874 12368.2756 6512.7190 271.1803 -121086.3587 1673.2292 0.0000 0.0000 32068.5047 -65350.3626 312.2783 -65130.4632 -65123.4613 310.3662 -80.8202 -47.8898 462264.0007 19.4844 21.1167 PRESSURE: 751400 629.575 124.974 338.699 124.974 412.765 -69.5909 338.699 -69.5909 219.551 GPRESSURE: 751400 504.948 52.8753 331.728 21.2559 511.745 -19.0779 222.551 -22.1881 331.308 PRESSAVG: 751400 79.8294 -3.70774 34.5033 -3.70774 36.5083 -22.9473 34.5033 -22.9473 -35.8794 GPRESSAVG: 751400 82.3488 -7.22695 31.4588 -4.42799 30.0288 -21.9521 30.1126 -22.8879 -35.5091 ENERGY: 751400 2804.8961 12400.6339 6537.1347 255.6548 -121025.2397 1774.3750 0.0000 0.0000 32036.4551 -65216.0901 311.9662 -64995.1319 -64995.8673 309.5195 420.6305 449.3336 461827.3681 26.8194 25.6229 PRESSURE: 751450 -280.175 -26.929 -200.383 -26.929 150.198 -78.8558 -200.383 -78.8558 -166.137 GPRESSURE: 751450 -229.558 -114.509 -29.5983 30.7 85.0512 -200.5 -49.8429 11.7593 -122.062 PRESSAVG: 751450 43.2819 54.7792 47.0161 54.7792 -52.7043 -53.1454 47.0161 -53.1454 64.1313 GPRESSAVG: 751450 41.8986 55.8247 61.0808 54.8054 -51.3443 -54.6834 43.5896 -51.5797 63.9291 ENERGY: 751450 2881.7909 12428.3184 6521.4430 262.3203 -120811.9263 1608.5309 0.0000 0.0000 32046.4230 -65063.0998 312.0633 -64838.1448 -64854.4557 310.7335 -98.7044 -88.8561 462596.7810 18.2363 18.1611 PRESSURE: 751500 -201.204 -89.3154 -28.7367 -89.3154 -423.128 159.602 -28.7367 159.602 -371.082 GPRESSURE: 751500 -266.462 -52.6473 73.1705 -183.738 -192.159 250.438 -25.6464 206.388 -405.449 PRESSAVG: 751500 -50.9009 7.4707 64.7311 7.4707 -56.6825 -96.9223 64.7311 -96.9223 -102.212 GPRESSAVG: 751500 -45.6171 2.98239 63.0528 9.18307 -50.1746 -101.273 73.8892 -95.0431 -100.995 TIMING: 751500 CPU: 7066.52, 0.0283598/step Wall: 7066.52, 0.0283598/step, 0.00393886 hours remaining, 81692 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: 751500 2923.8440 12486.4081 6588.7244 256.4406 -120550.7486 1341.5051 0.0000 0.0000 31992.1506 -64961.6759 311.5348 -64739.8356 -64741.5505 311.2442 -331.8046 -288.0234 464161.0606 -69.9319 -65.5955 PRESSURE: 751550 -104.905 98.3854 -254.12 98.3854 -300.827 -130.422 -254.12 -130.422 -13.8149 GPRESSURE: 751550 -86.906 77.3136 -393.721 166.611 -283.342 -175.435 -88.7616 -91.8824 49.8539 PRESSAVG: 751550 -41.1648 -26.6986 -98.4577 -26.6986 -45.0358 -21.8081 -98.4577 -21.8081 92.0339 GPRESSAVG: 751550 -43.2486 -24.9373 -99.3566 -21.2296 -46.0894 -21.7346 -107.16 -18.1255 94.447 ENERGY: 751550 2855.6714 12369.0136 6535.2175 260.7944 -120454.3796 1491.9897 0.0000 0.0000 31861.6418 -65080.0513 310.2639 -64857.4555 -64859.1813 311.3674 -139.8490 -106.7980 462641.2565 1.9444 1.7030 PRESSURE: 751600 118.787 -158.788 -170.386 -158.788 9.4205 205.937 -170.386 205.937 -9.62875 GPRESSURE: 751600 101.245 -48.4167 -109.508 -231.847 3.21509 221.571 -127.736 316.431 78.672 PRESSAVG: 751600 -31.1257 81.1389 73.0405 81.1389 -2.40485 -0.0682186 73.0405 -0.0682186 -60.7994 GPRESSAVG: 751600 -31.367 84.5611 70.8955 83.0167 -6.7604 -2.91134 65.784 0.411782 -62.5465 ENERGY: 751600 2917.0314 12449.9919 6522.9841 270.3126 -120664.5764 1459.2032 0.0000 0.0000 31996.8586 -65048.1946 311.5806 -64828.5569 -64822.6638 310.5224 39.5262 61.0439 462462.6066 -31.4433 -33.5580 PRESSURE: 751650 -36.2967 48.393 -133.817 48.393 -190.434 95.172 -133.817 95.172 -201.39 GPRESSURE: 751650 40.0648 -59.5957 -52.8592 152.343 -109.432 73.7984 -320.873 58.0395 -253.389 PRESSAVG: 751650 64.3046 -17.6116 -26.4315 -17.6116 -24.5168 11.9575 -26.4315 11.9575 27.302 GPRESSAVG: 751650 71.155 -12.9304 -27.1894 -19.324 -31.8804 15.1312 -12.934 8.27079 25.4066 ENERGY: 751650 2899.0705 12592.2051 6474.4804 243.2309 -120438.8953 1299.5871 0.0000 0.0000 31811.4915 -65118.8299 309.7755 -64890.3481 -64914.8257 310.4872 -142.7068 -107.5853 463235.5540 22.3633 21.5604 PRESSURE: 751700 268.187 76.9122 218.111 76.9122 158.116 -196.463 218.111 -196.463 55.3899 GPRESSURE: 751700 220.776 285.977 115.81 -63.6695 267.903 -160.642 156.452 -138.253 42.2327 PRESSAVG: 751700 14.2251 84.4528 44.6381 84.4528 -122.686 -95.6404 44.6381 -95.6404 -11.1875 GPRESSAVG: 751700 9.92955 83.2906 37.7065 84.7741 -113.602 -92.8535 36.2239 -100.763 -20.3142 ENERGY: 751700 2837.9546 12512.2524 6563.9944 280.5420 -120679.7306 1615.6683 0.0000 0.0000 31877.7938 -64991.5251 310.4212 -64769.9576 -64766.2596 310.7309 160.5642 176.9705 461411.1043 -39.8828 -41.3289 PRESSURE: 751750 507.207 -54.758 17.629 -54.758 240.983 101.72 17.629 101.72 76.0326 GPRESSURE: 751750 509.873 -194.629 128.644 95.472 170.036 21.081 -75.2043 85.6289 182.632 PRESSAVG: 751750 -27.6733 -13.0811 -23.5425 -13.0811 40.5359 -5.18912 -23.5425 -5.18912 -24.4663 GPRESSAVG: 751750 -27.7766 -10.4308 -20.0548 -14.4185 32.4936 -4.08879 -30.3562 -3.78742 -18.2814 ENERGY: 751750 2876.9309 12395.8160 6554.4407 264.9822 -120513.7862 1528.0913 0.0000 0.0000 31913.7669 -64979.7582 310.7715 -64761.1286 -64744.5821 311.3210 274.7408 287.5136 461464.8040 -3.8679 -4.5215 PRESSURE: 751800 87.4014 -331.811 -38.3035 -331.811 0.514398 113.069 -38.3035 113.069 225.325 GPRESSURE: 751800 129.795 -350.597 -35.6885 -248.848 -57.0385 64.5801 -31.1565 128.778 277.302 PRESSAVG: 751800 30.0504 -40.867 -73.1503 -40.867 -15.7961 40.8701 -73.1503 40.8701 -100.955 GPRESSAVG: 751800 34.6842 -42.6287 -81.6317 -46.5087 -10.5972 36.8506 -68.9808 49.0846 -110.917 ENERGY: 751800 2860.3408 12383.2905 6581.6745 274.2048 -120498.9906 1268.2576 0.0000 0.0000 32080.3203 -65050.9021 312.3934 -64828.5457 -64828.2831 311.3989 104.4137 116.6861 461585.1502 -28.9002 -28.9435 PRESSURE: 751850 -123.427 -323.491 24.8403 -323.491 -23.8047 -4.05337 24.8403 -4.05337 -91.7365 GPRESSURE: 751850 -35.225 -260.84 -4.62789 -328.678 -60.1261 -97.2205 -20.9203 -137.715 -99.718 PRESSAVG: 751850 -9.08017 -45.7931 2.09125 -45.7931 -22.5685 41.3559 2.09125 41.3559 29.764 GPRESSAVG: 751850 -9.64889 -36.8296 -4.06061 -55.9013 -24.608 37.3628 -5.65687 32.6934 39.5289 ENERGY: 751850 2907.2443 12436.5459 6513.7850 258.4305 -120380.7474 1321.6218 0.0000 0.0000 31909.7819 -65033.3379 310.7327 -64811.1893 -64813.4751 310.4112 -79.6562 -65.0230 461344.4462 -0.6282 1.7573 PRESSURE: 751900 110.854 24.807 -126.5 24.807 -139.857 -445.083 -126.5 -445.083 647.041 GPRESSURE: 751900 153.383 -30.8873 -115.788 45.2447 -37.7455 -315.068 8.41244 -324.79 595.541 PRESSAVG: 751900 79.1268 -61.0044 -45.9176 -61.0044 -58.4859 -181.165 -45.9176 -181.165 69.9314 GPRESSAVG: 751900 78.5285 -69.058 -41.4549 -50.2891 -49.5576 -179.341 -39.4926 -171.783 61.5805 ENERGY: 751900 2875.5724 12438.8706 6540.0238 278.7687 -120672.1570 1501.7570 0.0000 0.0000 31965.4423 -65071.7222 311.2747 -64849.3399 -64851.2214 310.7712 206.0126 237.0595 461321.7578 30.1908 30.1838 PRESSURE: 751950 174.881 -60.856 177.768 -60.856 48.2131 141.924 177.768 141.924 -488.92 GPRESSURE: 751950 212.837 -41.6484 163.328 -136.976 106.87 49.4076 58.9589 -151.863 -477.826 PRESSAVG: 751950 -28.9766 -0.588518 38.2222 -0.588518 56.3437 -70.8132 38.2222 -70.8132 22.9001 GPRESSAVG: 751950 -17.2445 6.03813 35.6012 -5.64243 50.7864 -86.7601 35.5016 -68.9089 17.211 ENERGY: 751950 2932.1391 12347.7773 6532.5342 257.3158 -120793.7457 1614.1675 0.0000 0.0000 31983.2565 -65126.5553 311.4482 -64907.8221 -64894.5703 310.7455 -88.6086 -52.7063 460889.2974 16.7557 16.9177 PRESSURE: 752000 -116.6 122.847 14.8066 122.847 -122.192 -110.505 14.8066 -110.505 38.9313 GPRESSURE: 752000 -126.279 -66.6591 28.2989 201.278 -58.1663 -92.9843 -68.376 -201.914 81.3778 PRESSAVG: 752000 113.862 -70.5931 35.503 -70.5931 -67.423 6.25133 35.503 6.25133 42.0163 GPRESSAVG: 752000 112.188 -68.7185 39.9132 -65.2507 -60.3482 12.2375 44.4191 0.120539 39.3213 TIMING: 752000 CPU: 7080.49, 0.0279557/step Wall: 7080.49, 0.0279557/step, 0 hours remaining, 81572 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: 752000 2878.3679 12413.1006 6498.2512 264.4023 -120652.1512 1389.5148 0.0000 0.0000 32037.7882 -65170.7263 311.9792 -64951.2181 -64944.0863 310.2195 -66.6202 -34.3558 462020.8083 29.4851 30.3869 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 752000 WRITING COORDINATES TO DCD FILE AT STEP 752000 WRITING COORDINATES TO RESTART FILE AT STEP 752000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 752000 FINISHED WRITING RESTART VELOCITIES WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 752000 CLOSING EXTENDED SYSTEM TRAJECTORY FILE WRITING COORDINATES TO OUTPUT FILE AT STEP 752000 CLOSING COORDINATE DCD FILE WRITING VELOCITIES TO OUTPUT FILE AT STEP 752000 ========================================== WallClock: 7087.079102 CPUTime: 7087.079102 Memory: 81559 kB End of program TACC: Shutting down parallel environment. TACC: Shutdown complete. Exiting.